REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p5r_1_A DATA FIRST_RESID 111 DATA SEQUENCE TYQERADELV VKIKDMFNAL GDGDISPSAY DTAWVARLAT ISSDGSEKPR DATA SEQUENCE FPQALNWVFN NQLQDGSWGI ESHFSLCDRL LNTTNSVIAL SVWKTGHSQV DATA SEQUENCE QQGAEFIAEN LRLLNEEDEL SPDFQIIFPA LLQKAKALGI NLPYDLPFIK DATA SEQUENCE YLSTTREARL TDVSAAADNI PANMLNALEG LEEVIDWNKI MRFQSKDGSF DATA SEQUENCE LSSPASTACV LMNTGDEKCF TFLNNLLDKF GGCVPCMYSI DLLERLSLVD DATA SEQUENCE NIEHLGIGRH FKQEIKGALD YVYRHWSERG IGWGRDSLVP DLNTTALGLR DATA SEQUENCE TLRMHGYNVS SDVLNNFKDE NGRFFSSAGQ THVELRSVVN LFRASDLAFP DATA SEQUENCE DERAMDDARK FAEPYLREAL ATKISTNTKL FKEIEYVVEY PWHMSIPRLE DATA SEQUENCE ARSYIDSYDD NYVWQRKTLY RMPSLSNSKC LELAKLDFNI VQSLHQEELK DATA SEQUENCE LLTRWWKESG MADXXFTRHR VAEVYFSSAT FEPEYSATRI AFTKIGCLQV DATA SEQUENCE LFDDMADIFA TLDELKSFTE GVKRWDTSLL HEIPECMQTC FKVWFKLMEE DATA SEQUENCE VNNDVVKVQG RDMLAHIRKP WELYFNCYVQ EREWLEAGYI PTFEEYLKTY DATA SEQUENCE AISVGLGPCT LQPILLMGEL VKDDVVEKVH YPSNMFELVS LSWRLTNDTK DATA SEQUENCE TYQAEKARGQ QASGIACYMK DNPGATEEDA IKHICRVVDR ALKEASFEYF DATA SEQUENCE KPSNDIPMGC KSFIFNLRLC VQIFYKFIDG YGIANEEIKD YIRKVYIDPI DATA SEQUENCE QV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 111 T HA 0.000 nan 4.350 nan 0.000 0.228 111 T C 0.000 174.855 174.700 0.258 0.000 1.109 111 T CA 0.000 62.192 62.100 0.153 0.000 1.349 111 T CB 0.000 68.916 68.868 0.079 0.000 0.612 112 Y N 1.103 121.413 120.300 0.017 0.000 2.089 112 Y HA -0.064 4.490 4.550 0.008 0.000 0.282 112 Y C 2.681 178.588 175.900 0.012 0.000 1.139 112 Y CA 2.017 60.128 58.100 0.020 0.000 1.123 112 Y CB -0.718 37.758 38.460 0.027 0.000 0.980 112 Y HN 0.622 nan 8.280 nan 0.000 0.493 113 Q N 0.557 120.470 119.800 0.189 0.000 2.135 113 Q HA -0.183 4.162 4.340 0.008 0.000 0.204 113 Q C 1.924 177.956 176.000 0.053 0.000 0.981 113 Q CA 1.956 57.815 55.803 0.093 0.000 0.856 113 Q CB -0.208 28.569 28.738 0.065 0.000 0.902 113 Q HN 0.560 nan 8.270 nan 0.000 0.425 114 E N -0.845 119.391 120.200 0.061 0.000 2.047 114 E HA -0.167 4.187 4.350 0.008 0.000 0.191 114 E C 2.040 178.658 176.600 0.030 0.000 0.987 114 E CA 0.682 57.105 56.400 0.039 0.000 0.799 114 E CB -0.059 29.667 29.700 0.043 0.000 0.752 114 E HN 0.074 nan 8.360 nan 0.000 0.449 115 R N 0.717 121.239 120.500 0.037 0.000 2.096 115 R HA -0.026 4.319 4.340 0.008 0.000 0.235 115 R C 1.954 178.252 176.300 -0.004 0.000 1.127 115 R CA 1.362 57.471 56.100 0.014 0.000 0.968 115 R CB -0.657 29.642 30.300 -0.001 0.000 0.861 115 R HN 0.185 nan 8.270 nan 0.000 0.440 116 A N 0.710 123.523 122.820 -0.011 0.000 1.897 116 A HA -0.118 4.206 4.320 0.008 0.000 0.215 116 A C 1.725 179.272 177.584 -0.063 0.000 1.181 116 A CA 1.571 53.581 52.037 -0.043 0.000 0.620 116 A CB -0.351 18.617 19.000 -0.052 0.000 0.821 116 A HN 0.221 nan 8.150 nan 0.000 0.443 117 D N 0.179 120.552 120.400 -0.044 0.000 2.104 117 D HA -0.187 4.458 4.640 0.008 0.000 0.194 117 D C 2.028 178.322 176.300 -0.011 0.000 0.994 117 D CA 1.735 55.710 54.000 -0.042 0.000 0.830 117 D CB -0.447 40.342 40.800 -0.019 0.000 0.959 117 D HN 0.862 nan 8.370 nan 0.000 0.452 118 E N 0.191 120.395 120.200 0.007 0.000 2.208 118 E HA -0.126 4.229 4.350 0.008 0.000 0.193 118 E C 1.825 178.449 176.600 0.041 0.000 0.988 118 E CA 0.403 56.818 56.400 0.025 0.000 0.828 118 E CB -0.181 29.533 29.700 0.024 0.000 0.763 118 E HN 0.083 nan 8.360 nan 0.000 0.478 119 L N 1.264 122.508 121.223 0.035 0.000 2.027 119 L HA -0.118 4.226 4.340 0.008 0.000 0.206 119 L C 2.519 179.468 176.870 0.131 0.000 1.074 119 L CA 1.030 55.909 54.840 0.065 0.000 0.745 119 L CB -0.866 41.219 42.059 0.043 0.000 0.898 119 L HN 0.105 nan 8.230 nan 0.000 0.433 120 V N -0.917 119.051 119.914 0.090 0.000 2.332 120 V HA -0.295 3.830 4.120 0.008 0.000 0.248 120 V C 2.529 178.755 176.094 0.220 0.000 1.055 120 V CA 1.531 63.917 62.300 0.143 0.000 1.038 120 V CB -0.472 31.266 31.823 -0.142 0.000 0.651 120 V HN 0.249 nan 8.190 nan 0.000 0.450 121 V N -0.276 119.709 119.914 0.117 0.000 2.295 121 V HA -0.294 3.831 4.120 0.008 0.000 0.246 121 V C 2.378 178.557 176.094 0.141 0.000 1.049 121 V CA 2.211 64.579 62.300 0.113 0.000 1.024 121 V CB -0.761 31.102 31.823 0.066 0.000 0.648 121 V HN 0.539 nan 8.190 nan 0.000 0.447 122 K N -0.211 120.264 120.400 0.126 0.000 2.097 122 K HA -0.013 4.312 4.320 0.008 0.000 0.205 122 K C 2.035 178.712 176.600 0.129 0.000 1.050 122 K CA 1.389 57.740 56.287 0.107 0.000 0.938 122 K CB -0.251 32.297 32.500 0.079 0.000 0.718 122 K HN 0.396 nan 8.250 nan 0.000 0.442 123 I N 1.255 121.932 120.570 0.178 0.000 2.394 123 I HA -0.235 3.939 4.170 0.008 0.000 0.251 123 I C 2.012 178.288 176.117 0.264 0.000 1.136 123 I CA 1.131 62.518 61.300 0.145 0.000 1.425 123 I CB -0.104 37.938 38.000 0.070 0.000 1.079 123 I HN 0.109 nan 8.210 nan 0.000 0.425 124 K N 0.623 121.247 120.400 0.373 0.000 2.097 124 K HA -0.169 4.156 4.320 0.008 0.000 0.205 124 K C 1.638 178.391 176.600 0.254 0.000 1.050 124 K CA 1.407 57.906 56.287 0.354 0.000 0.938 124 K CB -0.146 32.524 32.500 0.283 0.000 0.718 124 K HN 0.238 nan 8.250 nan 0.000 0.442 125 D N 1.015 121.520 120.400 0.174 0.000 2.087 125 D HA -0.218 4.426 4.640 0.008 0.000 0.192 125 D C 1.782 178.141 176.300 0.098 0.000 0.993 125 D CA 1.190 55.259 54.000 0.115 0.000 0.828 125 D CB -0.229 40.620 40.800 0.081 0.000 0.968 125 D HN 0.108 nan 8.370 nan 0.000 0.448 126 M N -0.592 119.051 119.600 0.071 0.000 2.116 126 M HA -0.265 4.220 4.480 0.008 0.000 0.255 126 M C 1.972 178.236 176.300 -0.061 0.000 1.075 126 M CA 1.528 56.816 55.300 -0.019 0.000 1.087 126 M CB -0.149 32.404 32.600 -0.077 0.000 1.340 126 M HN -0.042 nan 8.290 nan 0.000 0.402 127 F N 0.609 120.537 119.950 -0.038 0.000 2.075 127 F HA -0.241 4.291 4.527 0.008 0.000 0.297 127 F C 2.186 177.974 175.800 -0.022 0.000 1.113 127 F CA 1.672 59.650 58.000 -0.037 0.000 1.218 127 F CB -0.731 38.260 39.000 -0.016 0.000 0.984 127 F HN 0.251 nan 8.300 nan 0.000 0.472 128 N N 0.026 118.850 118.700 0.208 0.000 2.443 128 N HA -0.102 4.643 4.740 0.008 0.000 0.184 128 N C 1.579 177.122 175.510 0.057 0.000 1.037 128 N CA 1.088 54.208 53.050 0.118 0.000 0.896 128 N CB -0.458 38.091 38.487 0.103 0.000 0.959 128 N HN 0.279 nan 8.380 nan 0.000 0.442 129 A N 0.200 123.040 122.820 0.032 0.000 2.195 129 A HA 0.202 4.526 4.320 0.008 0.000 0.210 129 A C 0.810 178.369 177.584 -0.041 0.000 1.165 129 A CA -0.307 51.727 52.037 -0.004 0.000 0.806 129 A CB -0.083 18.913 19.000 -0.008 0.000 0.847 129 A HN 0.149 nan 8.150 nan 0.000 0.482 130 L N 0.397 121.580 121.223 -0.066 0.000 2.601 130 L HA 0.197 4.542 4.340 0.008 0.000 0.277 130 L C 1.190 177.978 176.870 -0.137 0.000 1.219 130 L CA 0.355 55.119 54.840 -0.127 0.000 0.915 130 L CB 0.319 42.273 42.059 -0.175 0.000 1.160 130 L HN 0.397 nan 8.230 nan 0.000 0.494 131 G N 1.337 110.057 108.800 -0.133 0.000 3.366 131 G HA2 0.106 4.071 3.960 0.008 0.000 0.179 131 G HA3 0.106 4.071 3.960 0.008 0.000 0.179 131 G C 0.070 174.888 174.900 -0.136 0.000 1.143 131 G CA -0.155 44.875 45.100 -0.117 0.000 0.810 131 G HN 0.471 nan 8.290 nan 0.000 0.697 132 D N 0.715 121.071 120.400 -0.073 0.000 2.348 132 D HA 0.336 4.981 4.640 0.008 0.000 0.216 132 D C 1.102 177.237 176.300 -0.276 0.000 0.970 132 D CA 1.582 55.475 54.000 -0.178 0.000 0.889 132 D CB 0.387 41.117 40.800 -0.116 0.000 0.912 132 D HN 0.917 nan 8.370 nan 0.000 0.524 133 G N 0.632 109.404 108.800 -0.047 0.000 2.764 133 G HA2 -0.054 3.911 3.960 0.008 0.000 0.678 133 G HA3 -0.054 3.911 3.960 0.008 0.000 0.678 133 G C -1.571 173.445 174.900 0.193 0.000 1.341 133 G CA -0.942 44.173 45.100 0.025 0.000 0.836 133 G HN -0.023 nan 8.290 nan 0.000 0.632 134 D N 0.797 121.249 120.400 0.088 0.000 2.359 134 D HA 0.654 5.299 4.640 0.008 0.000 0.230 134 D C 0.112 176.501 176.300 0.150 0.000 1.118 134 D CA -0.090 53.966 54.000 0.093 0.000 0.844 134 D CB 0.936 41.751 40.800 0.025 0.000 1.059 134 D HN 0.689 nan 8.370 nan 0.000 0.493 135 I N 1.705 122.430 120.570 0.259 0.000 2.913 135 I HA 0.324 4.499 4.170 0.008 0.000 0.302 135 I C -0.571 175.710 176.117 0.272 0.000 1.246 135 I CA -0.631 60.815 61.300 0.243 0.000 1.010 135 I CB 1.924 40.055 38.000 0.218 0.000 1.259 135 I HN 0.375 nan 8.210 nan 0.000 0.434 136 S N 5.713 121.537 115.700 0.205 0.000 2.580 136 S HA 0.505 4.979 4.470 0.008 0.000 0.274 136 S C -2.563 172.082 174.600 0.074 0.000 1.329 136 S CA -0.942 57.366 58.200 0.180 0.000 1.036 136 S CB 0.551 63.860 63.200 0.182 0.000 0.919 136 S HN 0.389 nan 8.310 nan 0.000 0.515 137 P HA 0.178 nan 4.420 nan 0.000 0.269 137 P C -0.643 176.564 177.300 -0.155 0.000 1.217 137 P CA -0.181 62.815 63.100 -0.174 0.000 0.783 137 P CB 0.431 32.055 31.700 -0.126 0.000 0.898 138 S N 0.629 116.141 115.700 -0.313 0.000 2.659 138 S HA 0.545 5.020 4.470 0.008 0.000 0.312 138 S C 0.977 175.467 174.600 -0.184 0.000 1.114 138 S CA -0.200 57.919 58.200 -0.136 0.000 1.063 138 S CB 0.466 63.608 63.200 -0.096 0.000 0.996 138 S HN 0.398 nan 8.310 nan 0.000 0.478 139 A N 4.779 127.634 122.820 0.059 0.000 1.865 139 A HA -0.058 4.267 4.320 0.008 0.000 0.217 139 A C 1.716 179.356 177.584 0.093 0.000 1.191 139 A CA 1.911 54.064 52.037 0.194 0.000 0.623 139 A CB -1.527 17.765 19.000 0.487 0.000 0.826 139 A HN 1.102 nan 8.150 nan 0.000 0.444 140 Y N 0.881 121.210 120.300 0.049 0.000 2.069 140 Y HA -0.358 4.197 4.550 0.008 0.000 0.278 140 Y C 1.996 177.952 175.900 0.093 0.000 1.175 140 Y CA 2.503 60.646 58.100 0.072 0.000 1.134 140 Y CB -0.355 38.170 38.460 0.109 0.000 0.965 140 Y HN 0.442 nan 8.280 nan 0.000 0.498 141 D N -1.114 119.225 120.400 -0.101 0.000 2.123 141 D HA -0.127 4.518 4.640 0.008 0.000 0.200 141 D C 2.105 178.302 176.300 -0.172 0.000 0.976 141 D CA 1.950 55.831 54.000 -0.198 0.000 0.831 141 D CB -0.203 40.508 40.800 -0.150 0.000 0.974 141 D HN 0.324 nan 8.370 nan 0.000 0.469 142 T N -0.015 114.402 114.554 -0.228 0.000 2.867 142 T HA -0.080 4.275 4.350 0.008 0.000 0.268 142 T C 2.005 176.656 174.700 -0.081 0.000 1.057 142 T CA 1.060 63.019 62.100 -0.235 0.000 1.136 142 T CB -0.290 68.294 68.868 -0.474 0.000 0.874 142 T HN 0.162 nan 8.240 nan 0.000 0.466 143 A N 0.489 123.262 122.820 -0.078 0.000 1.883 143 A HA -0.128 4.197 4.320 0.008 0.000 0.217 143 A C 2.066 179.608 177.584 -0.071 0.000 1.186 143 A CA 1.367 53.353 52.037 -0.085 0.000 0.624 143 A CB -1.172 17.724 19.000 -0.173 0.000 0.822 143 A HN 0.659 nan 8.150 nan 0.000 0.444 144 W N -0.014 121.165 121.300 -0.201 0.000 2.335 144 W HA -0.185 4.479 4.660 0.008 0.000 0.311 144 W C 2.325 178.813 176.519 -0.051 0.000 1.213 144 W CA 1.856 59.103 57.345 -0.164 0.000 1.274 144 W CB -0.286 29.011 29.460 -0.272 0.000 1.148 144 W HN 0.149 nan 8.180 nan 0.000 0.498 145 V N 0.438 120.483 119.914 0.217 0.000 2.453 145 V HA -0.345 3.780 4.120 0.008 0.000 0.252 145 V C 2.168 178.427 176.094 0.274 0.000 1.068 145 V CA 1.928 64.342 62.300 0.191 0.000 1.070 145 V CB -1.566 30.249 31.823 -0.013 0.000 0.664 145 V HN 0.307 nan 8.190 nan 0.000 0.461 146 A N -0.208 122.735 122.820 0.205 0.000 2.016 146 A HA -0.123 4.201 4.320 0.008 0.000 0.217 146 A C 2.335 180.160 177.584 0.402 0.000 1.162 146 A CA 1.127 53.322 52.037 0.264 0.000 0.662 146 A CB -0.390 18.732 19.000 0.204 0.000 0.812 146 A HN 0.509 nan 8.150 nan 0.000 0.450 147 R N -0.516 120.132 120.500 0.246 0.000 2.148 147 R HA 0.080 4.425 4.340 0.008 0.000 0.227 147 R C 0.041 176.520 176.300 0.299 0.000 1.103 147 R CA 0.114 56.310 56.100 0.160 0.000 0.983 147 R CB -0.547 29.651 30.300 -0.169 0.000 0.874 147 R HN 0.413 nan 8.270 nan 0.000 0.451 148 L N 1.558 122.986 121.223 0.342 0.000 2.578 148 L HA -0.040 4.305 4.340 0.008 0.000 0.279 148 L C 0.157 177.239 176.870 0.354 0.000 1.227 148 L CA -0.233 54.792 54.840 0.309 0.000 0.900 148 L CB 0.315 42.569 42.059 0.325 0.000 1.144 148 L HN 0.173 nan 8.230 nan 0.000 0.496 149 A N 2.991 125.978 122.820 0.279 0.000 2.342 149 A HA 0.607 4.932 4.320 0.008 0.000 0.323 149 A C -0.219 177.435 177.584 0.117 0.000 1.125 149 A CA -0.452 51.798 52.037 0.354 0.000 0.785 149 A CB 1.693 20.926 19.000 0.388 0.000 1.221 149 A HN 0.591 nan 8.150 nan 0.000 0.463 150 T N 2.182 116.763 114.554 0.045 0.000 2.824 150 T HA 0.607 4.962 4.350 0.008 0.000 0.280 150 T C -0.541 174.163 174.700 0.005 0.000 0.995 150 T CA -0.428 61.652 62.100 -0.034 0.000 1.009 150 T CB 0.013 68.812 68.868 -0.116 0.000 0.955 150 T HN 0.424 nan 8.240 nan 0.000 0.452 151 I N 4.663 125.229 120.570 -0.007 0.000 2.307 151 I HA 0.244 4.419 4.170 0.008 0.000 0.289 151 I C 0.779 176.887 176.117 -0.015 0.000 1.021 151 I CA -0.649 60.654 61.300 0.005 0.000 1.224 151 I CB 1.383 39.385 38.000 0.004 0.000 1.376 151 I HN 0.616 nan 8.210 nan 0.000 0.470 152 S N 3.363 119.057 115.700 -0.010 0.000 2.584 152 S HA -0.015 4.460 4.470 0.008 0.000 0.270 152 S C 1.375 175.967 174.600 -0.013 0.000 1.346 152 S CA -0.377 57.811 58.200 -0.019 0.000 1.018 152 S CB 1.479 64.669 63.200 -0.017 0.000 0.899 152 S HN 0.746 nan 8.310 nan 0.000 0.542 153 S N 1.225 116.915 115.700 -0.017 0.000 2.402 153 S HA -0.189 4.286 4.470 0.008 0.000 0.233 153 S C 1.160 175.755 174.600 -0.008 0.000 1.030 153 S CA 1.817 60.008 58.200 -0.014 0.000 1.003 153 S CB -0.676 62.514 63.200 -0.015 0.000 0.813 153 S HN 0.828 nan 8.310 nan 0.000 0.477 154 D N -0.455 119.942 120.400 -0.006 0.000 2.346 154 D HA 0.278 4.923 4.640 0.008 0.000 0.248 154 D C 1.283 177.586 176.300 0.004 0.000 1.173 154 D CA 0.715 54.714 54.000 -0.001 0.000 0.878 154 D CB -0.988 39.812 40.800 0.000 0.000 0.919 154 D HN 0.416 nan 8.370 nan 0.000 0.513 155 G N -0.459 108.343 108.800 0.003 0.000 2.257 155 G HA2 -0.348 3.617 3.960 0.008 0.000 0.267 155 G HA3 -0.348 3.617 3.960 0.008 0.000 0.267 155 G C 0.543 175.455 174.900 0.019 0.000 0.984 155 G CA 0.471 45.575 45.100 0.007 0.000 0.626 155 G HN 0.632 nan 8.290 nan 0.000 0.540 156 S N 1.359 117.074 115.700 0.025 0.000 2.531 156 S HA 0.470 4.945 4.470 0.008 0.000 0.279 156 S C 0.555 175.197 174.600 0.070 0.000 1.305 156 S CA 0.395 58.623 58.200 0.046 0.000 1.058 156 S CB 0.350 63.574 63.200 0.041 0.000 0.899 156 S HN 0.645 nan 8.310 nan 0.000 0.493 157 E N 3.915 124.191 120.200 0.126 0.000 2.227 157 E HA 0.467 4.821 4.350 0.008 0.000 0.282 157 E C -0.449 176.360 176.600 0.348 0.000 1.015 157 E CA -0.874 55.659 56.400 0.222 0.000 0.823 157 E CB 0.712 30.557 29.700 0.242 0.000 1.081 157 E HN 0.617 nan 8.360 nan 0.000 0.396 158 K N 1.619 122.090 120.400 0.118 0.000 2.352 158 K HA 0.584 4.909 4.320 0.008 0.000 0.240 158 K C -2.911 173.172 176.600 -0.862 0.000 1.017 158 K CA -2.742 53.356 56.287 -0.315 0.000 0.851 158 K CB 1.259 33.621 32.500 -0.231 0.000 1.261 158 K HN 0.153 nan 8.250 nan 0.000 0.451 159 P HA 0.043 nan 4.420 nan 0.000 0.267 159 P C -0.268 176.765 177.300 -0.446 0.000 1.205 159 P CA -0.183 62.215 63.100 -1.171 0.000 0.765 159 P CB 0.931 31.990 31.700 -1.069 0.000 0.828 160 R N 2.884 123.246 120.500 -0.231 0.000 2.092 160 R HA 0.002 4.346 4.340 0.008 0.000 0.231 160 R C -0.001 176.008 176.300 -0.484 0.000 1.119 160 R CA 1.307 57.200 56.100 -0.345 0.000 0.970 160 R CB -0.058 30.024 30.300 -0.362 0.000 0.864 160 R HN 0.348 nan 8.270 nan 0.000 0.440 161 F N 0.439 120.384 119.950 -0.008 0.000 2.453 161 F HA 0.384 4.915 4.527 0.008 0.000 0.358 161 F C -1.836 173.933 175.800 -0.052 0.000 1.129 161 F CA -2.984 55.013 58.000 -0.004 0.000 1.200 161 F CB 1.781 40.800 39.000 0.031 0.000 1.431 161 F HN -0.075 nan 8.300 nan 0.000 0.503 162 P HA -0.229 nan 4.420 nan 0.000 0.216 162 P C 1.506 178.830 177.300 0.039 0.000 1.154 162 P CA 1.725 64.804 63.100 -0.036 0.000 0.865 162 P CB 0.251 31.919 31.700 -0.053 0.000 0.789 163 Q N -0.800 119.056 119.800 0.094 0.000 2.096 163 Q HA -0.154 4.191 4.340 0.008 0.000 0.204 163 Q C 2.267 178.359 176.000 0.153 0.000 0.982 163 Q CA 1.746 57.614 55.803 0.107 0.000 0.850 163 Q CB -0.789 28.006 28.738 0.094 0.000 0.901 163 Q HN 0.201 nan 8.270 nan 0.000 0.422 164 A N 0.897 123.799 122.820 0.137 0.000 1.933 164 A HA -0.176 4.149 4.320 0.008 0.000 0.218 164 A C 2.042 179.754 177.584 0.213 0.000 1.175 164 A CA 1.151 53.268 52.037 0.134 0.000 0.628 164 A CB -0.499 18.545 19.000 0.074 0.000 0.814 164 A HN 0.322 nan 8.150 nan 0.000 0.444 165 L N 0.535 121.866 121.223 0.179 0.000 2.072 165 L HA -0.099 4.245 4.340 0.008 0.000 0.205 165 L C 1.989 179.005 176.870 0.244 0.000 1.079 165 L CA 2.459 57.416 54.840 0.197 0.000 0.752 165 L CB -0.916 41.205 42.059 0.103 0.000 0.906 165 L HN 0.575 nan 8.230 nan 0.000 0.436 166 N N -1.597 117.206 118.700 0.172 0.000 2.205 166 N HA -0.312 4.432 4.740 0.008 0.000 0.186 166 N C 1.853 177.526 175.510 0.271 0.000 1.015 166 N CA 1.717 54.859 53.050 0.154 0.000 0.862 166 N CB -0.461 38.063 38.487 0.061 0.000 0.986 166 N HN 0.534 nan 8.380 nan 0.000 0.429 167 W N 0.321 121.701 121.300 0.134 0.000 2.378 167 W HA -0.095 4.570 4.660 0.008 0.000 0.313 167 W C 1.934 178.587 176.519 0.224 0.000 1.197 167 W CA 1.222 58.656 57.345 0.148 0.000 1.304 167 W CB -0.423 29.094 29.460 0.096 0.000 1.148 167 W HN -0.115 nan 8.180 nan 0.000 0.494 168 V N 0.880 121.178 119.914 0.639 0.000 2.469 168 V HA -0.327 3.798 4.120 0.008 0.000 0.251 168 V C 1.963 178.315 176.094 0.431 0.000 1.064 168 V CA 1.998 64.600 62.300 0.504 0.000 1.066 168 V CB -1.270 30.702 31.823 0.248 0.000 0.667 168 V HN 0.254 nan 8.190 nan 0.000 0.461 169 F N 1.563 121.631 119.950 0.196 0.000 2.146 169 F HA -0.106 4.426 4.527 0.008 0.000 0.298 169 F C 2.065 177.900 175.800 0.060 0.000 1.096 169 F CA 1.617 59.705 58.000 0.148 0.000 1.275 169 F CB -0.030 39.028 39.000 0.096 0.000 1.008 169 F HN 0.223 nan 8.300 nan 0.000 0.480 170 N N -0.039 118.766 118.700 0.174 0.000 2.280 170 N HA 0.023 4.768 4.740 0.008 0.000 0.192 170 N C -0.234 175.127 175.510 -0.248 0.000 1.109 170 N CA 0.345 53.388 53.050 -0.011 0.000 0.855 170 N CB -0.174 38.305 38.487 -0.014 0.000 0.974 170 N HN 0.305 nan 8.380 nan 0.000 0.482 171 N N -0.042 118.448 118.700 -0.349 0.000 2.433 171 N HA 0.040 4.785 4.740 0.008 0.000 0.270 171 N C -0.576 174.618 175.510 -0.527 0.000 1.354 171 N CA -0.194 52.532 53.050 -0.540 0.000 0.889 171 N CB 0.886 38.608 38.487 -1.276 0.000 1.285 171 N HN 0.172 nan 8.380 nan 0.000 0.503 172 Q N 1.017 120.434 119.800 -0.638 0.000 2.313 172 Q HA 0.173 4.518 4.340 0.008 0.000 0.266 172 Q C 0.597 176.161 176.000 -0.727 0.000 0.989 172 Q CA -0.108 54.969 55.803 -1.210 0.000 0.890 172 Q CB 0.789 28.890 28.738 -1.063 0.000 1.200 172 Q HN 0.304 nan 8.270 nan 0.000 0.396 173 L N 2.454 123.253 121.223 -0.706 0.000 1.868 173 L HA -0.159 4.186 4.340 0.008 0.000 0.222 173 L C 1.549 178.233 176.870 -0.310 0.000 1.108 173 L CA 1.278 55.882 54.840 -0.394 0.000 0.822 173 L CB -0.288 41.586 42.059 -0.308 0.000 0.891 173 L HN 0.758 nan 8.230 nan 0.000 0.441 174 Q N -2.121 117.514 119.800 -0.274 0.000 2.288 174 Q HA -0.066 4.279 4.340 0.008 0.000 0.213 174 Q C 0.758 176.682 176.000 -0.126 0.000 0.724 174 Q CA 0.468 56.167 55.803 -0.173 0.000 0.902 174 Q CB 0.343 29.016 28.738 -0.108 0.000 1.286 174 Q HN 0.521 nan 8.270 nan 0.000 0.458 175 D N -0.553 119.779 120.400 -0.114 0.000 2.339 175 D HA 0.222 4.866 4.640 0.008 0.000 0.217 175 D C 0.475 176.889 176.300 0.191 0.000 1.050 175 D CA 0.633 54.675 54.000 0.070 0.000 0.856 175 D CB 0.256 41.217 40.800 0.268 0.000 0.922 175 D HN 0.238 nan 8.370 nan 0.000 0.518 176 G N 0.472 109.255 108.800 -0.028 0.000 3.039 176 G HA2 0.449 4.413 3.960 0.008 0.000 0.329 176 G HA3 0.449 4.413 3.960 0.008 0.000 0.329 176 G C -0.055 174.496 174.900 -0.581 0.000 1.361 176 G CA -0.480 44.432 45.100 -0.314 0.000 1.088 176 G HN 0.178 nan 8.290 nan 0.000 0.501 177 S N 1.463 116.632 115.700 -0.885 0.000 2.694 177 S HA 0.692 5.166 4.470 0.008 0.000 0.278 177 S C -0.264 174.032 174.600 -0.506 0.000 1.152 177 S CA -0.910 56.802 58.200 -0.813 0.000 1.010 177 S CB 1.612 63.940 63.200 -1.453 0.000 1.104 177 S HN 0.511 nan 8.310 nan 0.000 0.547 178 W N -0.570 120.619 121.300 -0.186 0.000 2.719 178 W HA 0.581 5.245 4.660 0.008 0.000 0.352 178 W C 0.620 177.139 176.519 0.000 0.000 1.085 178 W CA 0.039 57.364 57.345 -0.034 0.000 1.187 178 W CB 1.795 31.305 29.460 0.083 0.000 1.417 178 W HN 1.263 nan 8.180 nan 0.000 0.557 179 G N 0.496 109.468 108.800 0.287 0.000 2.217 179 G HA2 -0.020 3.945 3.960 0.008 0.000 0.126 179 G HA3 -0.020 3.945 3.960 0.008 0.000 0.126 179 G C -1.730 173.272 174.900 0.171 0.000 1.293 179 G CA -0.972 44.252 45.100 0.207 0.000 1.219 179 G HN 0.333 nan 8.290 nan 0.000 0.477 180 I N 1.668 122.313 120.570 0.125 0.000 2.390 180 I HA 0.324 4.498 4.170 0.008 0.000 0.283 180 I C 1.218 177.402 176.117 0.112 0.000 1.016 180 I CA -0.424 60.961 61.300 0.141 0.000 1.151 180 I CB 1.644 39.753 38.000 0.181 0.000 1.293 180 I HN 0.779 nan 8.210 nan 0.000 0.458 181 E N 4.012 124.254 120.200 0.069 0.000 2.035 181 E HA -0.273 4.082 4.350 0.008 0.000 0.204 181 E C 2.018 178.630 176.600 0.020 0.000 1.025 181 E CA 2.747 59.167 56.400 0.034 0.000 0.835 181 E CB 0.076 29.775 29.700 -0.003 0.000 0.764 181 E HN 0.707 nan 8.360 nan 0.000 0.457 182 S N -0.790 114.884 115.700 -0.044 0.000 2.469 182 S HA -0.142 4.333 4.470 0.008 0.000 0.238 182 S C 0.360 174.739 174.600 -0.368 0.000 0.998 182 S CA 0.843 58.915 58.200 -0.213 0.000 0.957 182 S CB -0.427 62.591 63.200 -0.303 0.000 0.764 182 S HN 0.309 nan 8.310 nan 0.000 0.514 183 H N 0.008 119.100 119.070 0.037 0.000 2.792 183 H HA 0.402 4.963 4.556 0.008 0.000 0.298 183 H C -1.452 173.919 175.328 0.071 0.000 1.042 183 H CA -0.907 55.157 56.048 0.026 0.000 1.300 183 H CB 0.414 30.149 29.762 -0.044 0.000 1.431 183 H HN 0.306 nan 8.280 nan 0.000 0.496 184 F N 2.466 122.452 119.950 0.060 0.000 2.385 184 F HA 0.382 4.914 4.527 0.008 0.000 0.336 184 F C 0.043 175.870 175.800 0.045 0.000 1.100 184 F CA -0.161 57.875 58.000 0.060 0.000 1.116 184 F CB 1.363 40.392 39.000 0.049 0.000 1.166 184 F HN 0.324 nan 8.300 nan 0.000 0.511 185 S N 6.534 121.860 115.700 -0.622 0.000 2.603 185 S HA 0.296 4.771 4.470 0.008 0.000 0.274 185 S C 0.134 174.396 174.600 -0.563 0.000 1.168 185 S CA -0.793 57.187 58.200 -0.367 0.000 0.963 185 S CB 0.927 64.011 63.200 -0.194 0.000 1.078 185 S HN 0.829 nan 8.310 nan 0.000 0.477 186 L N 4.583 125.627 121.223 -0.299 0.000 1.941 186 L HA -0.094 4.251 4.340 0.008 0.000 0.224 186 L C 2.553 179.270 176.870 -0.255 0.000 1.081 186 L CA 2.627 57.338 54.840 -0.214 0.000 0.784 186 L CB -1.151 40.830 42.059 -0.131 0.000 0.894 186 L HN 0.935 nan 8.230 nan 0.000 0.436 187 C N -0.529 118.569 119.300 -0.336 0.000 2.401 187 C HA -0.198 4.267 4.460 0.008 0.000 0.276 187 C C 2.532 177.461 174.990 -0.103 0.000 1.233 187 C CA 1.041 59.837 59.018 -0.371 0.000 1.753 187 C CB -1.337 26.041 27.740 -0.604 0.000 2.029 187 C HN 0.763 nan 8.230 nan 0.000 0.478 188 D N 0.101 120.418 120.400 -0.138 0.000 2.097 188 D HA -0.125 4.520 4.640 0.008 0.000 0.197 188 D C 2.455 178.736 176.300 -0.032 0.000 0.984 188 D CA 1.198 55.152 54.000 -0.075 0.000 0.826 188 D CB -0.071 40.670 40.800 -0.097 0.000 0.973 188 D HN 0.222 nan 8.370 nan 0.000 0.460 189 R N -0.217 120.221 120.500 -0.103 0.000 2.092 189 R HA -0.045 4.300 4.340 0.008 0.000 0.231 189 R C 2.199 178.625 176.300 0.212 0.000 1.119 189 R CA 0.372 56.490 56.100 0.029 0.000 0.970 189 R CB -0.981 29.320 30.300 0.002 0.000 0.864 189 R HN 0.300 nan 8.270 nan 0.000 0.440 190 L N 0.591 121.906 121.223 0.154 0.000 1.989 190 L HA -0.155 4.189 4.340 0.008 0.000 0.211 190 L C 2.292 179.315 176.870 0.254 0.000 1.071 190 L CA 1.443 56.395 54.840 0.187 0.000 0.749 190 L CB -1.170 40.835 42.059 -0.090 0.000 0.890 190 L HN 0.060 nan 8.230 nan 0.000 0.431 191 L N -0.283 121.043 121.223 0.171 0.000 1.989 191 L HA -0.220 4.124 4.340 0.008 0.000 0.211 191 L C 2.336 179.359 176.870 0.255 0.000 1.071 191 L CA 1.560 56.504 54.840 0.174 0.000 0.749 191 L CB -1.374 40.629 42.059 -0.094 0.000 0.890 191 L HN 0.360 nan 8.230 nan 0.000 0.431 192 N N -1.158 117.679 118.700 0.228 0.000 2.106 192 N HA -0.124 4.621 4.740 0.008 0.000 0.188 192 N C 1.757 177.386 175.510 0.198 0.000 1.029 192 N CA 1.825 55.037 53.050 0.270 0.000 0.848 192 N CB -0.622 38.041 38.487 0.294 0.000 1.007 192 N HN 0.352 nan 8.380 nan 0.000 0.423 193 T N 0.575 115.304 114.554 0.291 0.000 2.732 193 T HA -0.063 4.292 4.350 0.008 0.000 0.261 193 T C 1.973 176.745 174.700 0.119 0.000 1.040 193 T CA 1.619 63.930 62.100 0.352 0.000 1.145 193 T CB -0.716 68.444 68.868 0.486 0.000 0.866 193 T HN 0.244 nan 8.240 nan 0.000 0.427 194 T N 2.329 117.008 114.554 0.208 0.000 2.597 194 T HA -0.204 4.151 4.350 0.008 0.000 0.267 194 T C 1.939 176.647 174.700 0.014 0.000 1.053 194 T CA 1.508 63.699 62.100 0.151 0.000 1.165 194 T CB -0.651 68.370 68.868 0.256 0.000 0.863 194 T HN 0.453 nan 8.240 nan 0.000 0.427 195 N N 0.119 118.840 118.700 0.035 0.000 2.069 195 N HA -0.130 4.615 4.740 0.008 0.000 0.191 195 N C 2.017 177.383 175.510 -0.241 0.000 1.031 195 N CA 1.457 54.453 53.050 -0.090 0.000 0.852 195 N CB -0.058 38.444 38.487 0.025 0.000 1.018 195 N HN 0.251 nan 8.380 nan 0.000 0.423 196 S N 0.179 115.656 115.700 -0.373 0.000 2.383 196 S HA -0.102 4.373 4.470 0.008 0.000 0.229 196 S C 2.097 176.369 174.600 -0.546 0.000 1.030 196 S CA 0.821 58.596 58.200 -0.709 0.000 1.002 196 S CB -0.267 61.855 63.200 -1.798 0.000 0.829 196 S HN 0.171 nan 8.310 nan 0.000 0.467 197 V N 2.128 121.815 119.914 -0.380 0.000 2.295 197 V HA -0.151 3.974 4.120 0.008 0.000 0.246 197 V C 2.064 178.076 176.094 -0.136 0.000 1.049 197 V CA 1.503 63.706 62.300 -0.161 0.000 1.024 197 V CB -0.611 31.199 31.823 -0.022 0.000 0.648 197 V HN 0.473 nan 8.190 nan 0.000 0.447 198 I N 0.348 120.823 120.570 -0.159 0.000 2.335 198 I HA -0.256 3.919 4.170 0.008 0.000 0.251 198 I C 2.606 178.595 176.117 -0.213 0.000 1.129 198 I CA 1.423 62.612 61.300 -0.186 0.000 1.402 198 I CB -0.566 37.296 38.000 -0.231 0.000 1.069 198 I HN 0.317 nan 8.210 nan 0.000 0.424 199 A N 1.032 123.733 122.820 -0.198 0.000 1.898 199 A HA -0.122 4.203 4.320 0.008 0.000 0.216 199 A C 2.270 179.860 177.584 0.009 0.000 1.181 199 A CA 1.246 53.219 52.037 -0.108 0.000 0.620 199 A CB -0.690 18.268 19.000 -0.071 0.000 0.819 199 A HN 0.342 nan 8.150 nan 0.000 0.442 200 L N -0.603 120.614 121.223 -0.010 0.000 2.027 200 L HA -0.151 4.194 4.340 0.008 0.000 0.206 200 L C 2.899 179.764 176.870 -0.009 0.000 1.074 200 L CA 1.466 56.339 54.840 0.055 0.000 0.745 200 L CB -0.587 41.484 42.059 0.019 0.000 0.898 200 L HN 0.301 nan 8.230 nan 0.000 0.433 201 S N -0.345 115.307 115.700 -0.080 0.000 2.359 201 S HA -0.206 4.269 4.470 0.008 0.000 0.223 201 S C 2.076 176.584 174.600 -0.153 0.000 1.039 201 S CA 1.522 59.659 58.200 -0.105 0.000 1.042 201 S CB -0.452 62.689 63.200 -0.098 0.000 0.915 201 S HN 0.160 nan 8.310 nan 0.000 0.439 202 V N -0.001 119.751 119.914 -0.269 0.000 2.317 202 V HA -0.228 3.896 4.120 0.008 0.000 0.251 202 V C 1.396 177.156 176.094 -0.556 0.000 1.065 202 V CA 1.715 63.712 62.300 -0.506 0.000 1.049 202 V CB -0.650 30.711 31.823 -0.770 0.000 0.651 202 V HN 0.690 nan 8.190 nan 0.000 0.450 203 W N -0.925 120.353 121.300 -0.036 0.000 3.305 203 W HA 0.456 5.121 4.660 0.008 0.000 0.392 203 W C 0.769 177.278 176.519 -0.017 0.000 1.121 203 W CA -1.000 56.336 57.345 -0.016 0.000 1.909 203 W CB -0.095 29.364 29.460 -0.001 0.000 1.065 203 W HN -0.108 nan 8.180 nan 0.000 0.714 204 K N 1.947 122.388 120.400 0.068 0.000 4.971 204 K HA -0.245 4.079 4.320 0.008 0.000 0.296 204 K C -0.244 176.304 176.600 -0.087 0.000 0.724 204 K CA 1.144 57.418 56.287 -0.022 0.000 0.844 204 K CB -1.127 31.413 32.500 0.066 0.000 1.993 204 K HN 0.211 nan 8.250 nan 0.000 0.384 205 T N 0.117 114.548 114.554 -0.204 0.000 2.671 205 T HA 0.584 4.939 4.350 0.008 0.000 0.300 205 T C 0.177 174.825 174.700 -0.087 0.000 1.238 205 T CA 0.426 62.473 62.100 -0.088 0.000 1.020 205 T CB 1.107 70.111 68.868 0.225 0.000 1.503 205 T HN 1.065 nan 8.240 nan 0.000 0.497 206 G N 1.738 110.705 108.800 0.278 0.000 2.379 206 G HA2 -0.274 3.690 3.960 0.008 0.000 0.297 206 G HA3 -0.274 3.690 3.960 0.008 0.000 0.297 206 G C 0.802 175.682 174.900 -0.033 0.000 1.004 206 G CA 1.287 46.375 45.100 -0.021 0.000 0.921 206 G HN 0.915 nan 8.290 nan 0.000 0.511 207 H N 0.614 119.733 119.070 0.082 0.000 2.357 207 H HA -0.227 4.333 4.556 0.008 0.000 0.296 207 H C 2.869 178.218 175.328 0.034 0.000 1.108 207 H CA 2.129 58.215 56.048 0.063 0.000 1.273 207 H CB -0.358 29.446 29.762 0.070 0.000 1.367 207 H HN 0.750 nan 8.280 nan 0.000 0.498 208 S N 1.579 117.357 115.700 0.130 0.000 2.345 208 S HA -0.185 4.290 4.470 0.008 0.000 0.220 208 S C 2.101 176.713 174.600 0.020 0.000 1.031 208 S CA 1.081 59.314 58.200 0.056 0.000 0.996 208 S CB -0.352 62.862 63.200 0.023 0.000 0.882 208 S HN 0.507 nan 8.310 nan 0.000 0.445 209 Q N 1.649 121.430 119.800 -0.032 0.000 2.135 209 Q HA -0.062 4.283 4.340 0.008 0.000 0.204 209 Q C 2.354 178.432 176.000 0.130 0.000 0.981 209 Q CA 1.513 57.317 55.803 0.003 0.000 0.856 209 Q CB -1.478 27.249 28.738 -0.018 0.000 0.902 209 Q HN 0.509 nan 8.270 nan 0.000 0.425 210 V N 2.604 122.581 119.914 0.105 0.000 2.219 210 V HA -0.318 3.807 4.120 0.008 0.000 0.248 210 V C 2.747 178.911 176.094 0.117 0.000 1.053 210 V CA 2.418 64.785 62.300 0.111 0.000 1.009 210 V CB -0.866 30.987 31.823 0.050 0.000 0.636 210 V HN 0.372 nan 8.190 nan 0.000 0.445 211 Q N 0.097 119.954 119.800 0.095 0.000 2.096 211 Q HA -0.305 4.039 4.340 0.008 0.000 0.204 211 Q C 2.190 178.243 176.000 0.089 0.000 0.982 211 Q CA 2.193 58.048 55.803 0.087 0.000 0.850 211 Q CB -0.730 28.053 28.738 0.076 0.000 0.901 211 Q HN 0.804 nan 8.270 nan 0.000 0.422 212 Q N 0.334 120.179 119.800 0.075 0.000 2.061 212 Q HA -0.137 4.208 4.340 0.008 0.000 0.204 212 Q C 1.981 178.046 176.000 0.108 0.000 0.984 212 Q CA 1.812 57.651 55.803 0.060 0.000 0.846 212 Q CB -0.323 28.416 28.738 0.001 0.000 0.902 212 Q HN 0.479 nan 8.270 nan 0.000 0.421 213 G N -0.379 108.516 108.800 0.158 0.000 2.494 213 G HA2 -0.052 3.913 3.960 0.008 0.000 0.216 213 G HA3 -0.052 3.913 3.960 0.008 0.000 0.216 213 G C 1.409 176.480 174.900 0.285 0.000 1.140 213 G CA 0.529 45.788 45.100 0.266 0.000 0.801 213 G HN 0.468 nan 8.290 nan 0.000 0.536 214 A N 1.044 123.985 122.820 0.201 0.000 1.972 214 A HA -0.005 4.320 4.320 0.008 0.000 0.219 214 A C 2.094 179.762 177.584 0.140 0.000 1.169 214 A CA 1.850 53.980 52.037 0.154 0.000 0.635 214 A CB -0.275 18.789 19.000 0.107 0.000 0.810 214 A HN 0.459 nan 8.150 nan 0.000 0.446 215 E N -1.281 119.006 120.200 0.143 0.000 2.028 215 E HA -0.154 4.201 4.350 0.008 0.000 0.191 215 E C 1.750 178.436 176.600 0.144 0.000 0.988 215 E CA 1.226 57.696 56.400 0.116 0.000 0.799 215 E CB -0.326 29.434 29.700 0.101 0.000 0.755 215 E HN 0.671 nan 8.360 nan 0.000 0.447 216 F N 1.681 121.674 119.950 0.071 0.000 2.115 216 F HA -0.270 4.262 4.527 0.008 0.000 0.300 216 F C 1.964 177.829 175.800 0.108 0.000 1.092 216 F CA 1.515 59.569 58.000 0.090 0.000 1.245 216 F CB -0.064 39.003 39.000 0.112 0.000 0.995 216 F HN -0.061 nan 8.300 nan 0.000 0.481 217 I N -0.002 120.730 120.570 0.270 0.000 2.133 217 I HA -0.300 3.875 4.170 0.008 0.000 0.238 217 I C 2.774 178.919 176.117 0.045 0.000 1.074 217 I CA 1.202 62.611 61.300 0.182 0.000 1.342 217 I CB -1.166 36.972 38.000 0.231 0.000 1.053 217 I HN 0.209 nan 8.210 nan 0.000 0.404 218 A N 0.483 123.321 122.820 0.030 0.000 1.892 218 A HA -0.325 4.000 4.320 0.008 0.000 0.218 218 A C 2.324 179.888 177.584 -0.034 0.000 1.188 218 A CA 2.365 54.395 52.037 -0.012 0.000 0.631 218 A CB -0.867 18.127 19.000 -0.010 0.000 0.822 218 A HN 0.570 nan 8.150 nan 0.000 0.447 219 E N -0.128 120.035 120.200 -0.062 0.000 2.038 219 E HA -0.227 4.128 4.350 0.008 0.000 0.195 219 E C 1.753 178.274 176.600 -0.132 0.000 1.000 219 E CA 1.581 57.921 56.400 -0.100 0.000 0.803 219 E CB -0.284 29.337 29.700 -0.131 0.000 0.750 219 E HN 0.806 nan 8.360 nan 0.000 0.448 220 N N 0.009 118.586 118.700 -0.204 0.000 2.457 220 N HA -0.014 4.731 4.740 0.008 0.000 0.180 220 N C 1.894 177.362 175.510 -0.071 0.000 1.050 220 N CA 0.048 52.986 53.050 -0.187 0.000 0.906 220 N CB 0.108 38.400 38.487 -0.326 0.000 0.968 220 N HN 0.176 nan 8.380 nan 0.000 0.445 221 L N 0.960 122.177 121.223 -0.010 0.000 2.127 221 L HA -0.136 4.209 4.340 0.008 0.000 0.211 221 L C 1.477 178.374 176.870 0.045 0.000 1.089 221 L CA 1.210 56.095 54.840 0.075 0.000 0.757 221 L CB -0.254 41.868 42.059 0.105 0.000 0.899 221 L HN 0.171 nan 8.230 nan 0.000 0.434 222 R N -0.336 120.160 120.500 -0.006 0.000 2.346 222 R HA 0.059 4.404 4.340 0.008 0.000 0.225 222 R C 0.678 176.936 176.300 -0.070 0.000 0.987 222 R CA 0.158 56.245 56.100 -0.022 0.000 1.106 222 R CB 0.106 30.392 30.300 -0.023 0.000 1.090 222 R HN 0.237 nan 8.270 nan 0.000 0.502 223 L N -0.938 120.229 121.223 -0.094 0.000 2.878 223 L HA 0.151 4.496 4.340 0.008 0.000 0.253 223 L C 1.478 178.224 176.870 -0.205 0.000 1.135 223 L CA 0.386 55.148 54.840 -0.130 0.000 0.943 223 L CB 0.226 42.225 42.059 -0.099 0.000 1.307 223 L HN 0.092 nan 8.230 nan 0.000 0.545 224 L N 0.055 121.140 121.223 -0.230 0.000 2.349 224 L HA -0.133 4.212 4.340 0.008 0.000 0.220 224 L C 0.467 176.803 176.870 -0.889 0.000 1.130 224 L CA 0.737 55.347 54.840 -0.383 0.000 0.791 224 L CB -0.457 41.546 42.059 -0.092 0.000 0.918 224 L HN 0.391 nan 8.230 nan 0.000 0.444 225 N N 0.906 119.132 118.700 -0.790 0.000 2.475 225 N HA -0.030 4.715 4.740 0.008 0.000 0.267 225 N C 0.612 175.881 175.510 -0.402 0.000 1.169 225 N CA 0.205 52.801 53.050 -0.756 0.000 0.947 225 N CB 1.267 39.528 38.487 -0.378 0.000 1.061 225 N HN 0.252 nan 8.380 nan 0.000 0.466 226 E N 1.381 121.392 120.200 -0.316 0.000 2.655 226 E HA -0.049 4.306 4.350 0.008 0.000 0.212 226 E C 0.188 176.739 176.600 -0.082 0.000 0.927 226 E CA 0.093 56.294 56.400 -0.331 0.000 1.406 226 E CB 0.427 30.056 29.700 -0.119 0.000 1.385 226 E HN 0.737 nan 8.360 nan 0.000 0.748 227 E N 0.159 120.309 120.200 -0.083 0.000 2.538 227 E HA 0.087 4.442 4.350 0.008 0.000 0.207 227 E C -0.632 175.942 176.600 -0.044 0.000 1.002 227 E CA -0.315 56.070 56.400 -0.025 0.000 0.952 227 E CB 0.192 29.881 29.700 -0.020 0.000 1.031 227 E HN -0.026 nan 8.360 nan 0.000 0.476 228 D N 3.511 123.855 120.400 -0.094 0.000 2.429 228 D HA -0.006 4.639 4.640 0.008 0.000 0.253 228 D C -0.167 176.076 176.300 -0.095 0.000 1.294 228 D CA 0.449 54.389 54.000 -0.099 0.000 1.063 228 D CB -0.031 40.685 40.800 -0.139 0.000 1.096 228 D HN 0.309 nan 8.370 nan 0.000 0.516 229 E N 1.419 121.586 120.200 -0.055 0.000 2.892 229 E HA -0.115 4.240 4.350 0.008 0.000 0.273 229 E C -0.277 176.265 176.600 -0.097 0.000 0.921 229 E CA 0.122 56.499 56.400 -0.038 0.000 0.968 229 E CB 0.482 30.173 29.700 -0.014 0.000 0.941 229 E HN 0.373 nan 8.360 nan 0.000 0.492 230 L N 4.066 125.245 121.223 -0.074 0.000 2.305 230 L HA 0.195 4.540 4.340 0.008 0.000 0.281 230 L C 0.608 177.425 176.870 -0.089 0.000 1.085 230 L CA -0.791 53.946 54.840 -0.172 0.000 0.813 230 L CB 1.267 43.307 42.059 -0.033 0.000 1.157 230 L HN 0.540 nan 8.230 nan 0.000 0.436 231 S N 2.500 118.120 115.700 -0.133 0.000 2.566 231 S HA 0.181 4.655 4.470 0.008 0.000 0.280 231 S C -2.383 172.212 174.600 -0.008 0.000 1.343 231 S CA -1.165 57.003 58.200 -0.054 0.000 1.036 231 S CB -0.273 62.902 63.200 -0.041 0.000 0.866 231 S HN 0.389 nan 8.310 nan 0.000 0.526 232 P HA 0.017 nan 4.420 nan 0.000 0.259 232 P C -0.146 177.129 177.300 -0.041 0.000 1.163 232 P CA 0.982 63.923 63.100 -0.265 0.000 0.760 232 P CB -0.066 31.143 31.700 -0.817 0.000 0.762 233 D N 0.751 121.175 120.400 0.040 0.000 2.911 233 D HA -0.248 4.397 4.640 0.008 0.000 0.227 233 D C 0.597 176.969 176.300 0.119 0.000 1.164 233 D CA 0.635 54.688 54.000 0.088 0.000 0.782 233 D CB -1.557 39.294 40.800 0.085 0.000 1.094 233 D HN 0.419 nan 8.370 nan 0.000 0.425 234 F N 1.349 121.308 119.950 0.016 0.000 2.134 234 F HA -0.203 4.329 4.527 0.008 0.000 0.299 234 F C 2.117 177.983 175.800 0.108 0.000 1.097 234 F CA 1.534 59.561 58.000 0.045 0.000 1.264 234 F CB 0.177 39.185 39.000 0.014 0.000 1.001 234 F HN -0.054 nan 8.300 nan 0.000 0.479 235 Q N 0.350 120.256 119.800 0.177 0.000 2.362 235 Q HA 0.134 4.478 4.340 0.008 0.000 0.215 235 Q C 0.591 176.578 176.000 -0.021 0.000 0.944 235 Q CA 0.904 56.745 55.803 0.063 0.000 0.964 235 Q CB -0.602 28.179 28.738 0.071 0.000 0.998 235 Q HN 0.571 nan 8.270 nan 0.000 0.488 236 I N -1.357 119.194 120.570 -0.032 0.000 4.420 236 I HA 0.054 4.229 4.170 0.008 0.000 0.292 236 I C 1.430 177.536 176.117 -0.018 0.000 1.153 236 I CA 0.047 61.332 61.300 -0.025 0.000 1.315 236 I CB 0.188 38.189 38.000 0.002 0.000 1.616 236 I HN 0.222 nan 8.210 nan 0.000 0.450 237 I N -1.549 119.016 120.570 -0.007 0.000 2.716 237 I HA -0.025 4.150 4.170 0.008 0.000 0.259 237 I C 2.378 178.512 176.117 0.029 0.000 1.172 237 I CA 1.121 62.455 61.300 0.055 0.000 1.478 237 I CB -0.207 37.849 38.000 0.094 0.000 1.104 237 I HN 0.126 nan 8.210 nan 0.000 0.439 238 F N 3.244 122.995 119.950 -0.333 0.000 2.123 238 F HA 0.161 4.693 4.527 0.008 0.000 0.289 238 F C -0.628 175.043 175.800 -0.215 0.000 1.099 238 F CA 1.015 58.766 58.000 -0.415 0.000 1.234 238 F CB -1.075 37.266 39.000 -1.098 0.000 1.034 238 F HN -0.038 nan 8.300 nan 0.000 0.479 239 P HA -0.204 nan 4.420 nan 0.000 0.218 239 P C 1.179 178.344 177.300 -0.226 0.000 1.146 239 P CA 2.166 65.079 63.100 -0.313 0.000 0.813 239 P CB -0.329 31.278 31.700 -0.155 0.000 0.778 240 A N -0.815 121.922 122.820 -0.138 0.000 1.929 240 A HA -0.113 4.212 4.320 0.008 0.000 0.216 240 A C 2.164 179.707 177.584 -0.069 0.000 1.176 240 A CA 1.075 53.078 52.037 -0.056 0.000 0.628 240 A CB -1.458 17.566 19.000 0.040 0.000 0.816 240 A HN 0.119 nan 8.150 nan 0.000 0.444 241 L N -0.584 120.575 121.223 -0.107 0.000 2.131 241 L HA -0.142 4.203 4.340 0.008 0.000 0.210 241 L C 2.359 179.131 176.870 -0.162 0.000 1.092 241 L CA 0.952 55.731 54.840 -0.102 0.000 0.759 241 L CB -0.438 41.603 42.059 -0.029 0.000 0.903 241 L HN 0.404 nan 8.230 nan 0.000 0.435 242 L N -0.948 120.112 121.223 -0.272 0.000 2.240 242 L HA -0.167 4.177 4.340 0.008 0.000 0.211 242 L C 2.568 179.396 176.870 -0.071 0.000 1.106 242 L CA 0.699 55.462 54.840 -0.129 0.000 0.793 242 L CB -0.391 41.548 42.059 -0.200 0.000 0.927 242 L HN 0.356 nan 8.230 nan 0.000 0.446 243 Q N 0.777 120.505 119.800 -0.120 0.000 2.050 243 Q HA -0.270 4.074 4.340 0.008 0.000 0.202 243 Q C 2.082 178.013 176.000 -0.115 0.000 0.980 243 Q CA 1.713 57.444 55.803 -0.120 0.000 0.840 243 Q CB 0.132 28.816 28.738 -0.090 0.000 0.898 243 Q HN 0.083 nan 8.270 nan 0.000 0.424 244 K N -0.009 120.331 120.400 -0.100 0.000 2.366 244 K HA 0.043 4.368 4.320 0.008 0.000 0.198 244 K C 1.441 177.984 176.600 -0.095 0.000 1.044 244 K CA 0.985 57.206 56.287 -0.110 0.000 0.973 244 K CB -0.229 32.186 32.500 -0.141 0.000 0.767 244 K HN 0.304 nan 8.250 nan 0.000 0.475 245 A N 0.764 123.554 122.820 -0.050 0.000 1.897 245 A HA -0.119 4.206 4.320 0.008 0.000 0.215 245 A C 1.891 179.491 177.584 0.026 0.000 1.181 245 A CA 1.487 53.548 52.037 0.040 0.000 0.620 245 A CB -0.344 18.766 19.000 0.183 0.000 0.821 245 A HN 0.313 nan 8.150 nan 0.000 0.443 246 K N -0.144 120.173 120.400 -0.138 0.000 2.009 246 K HA -0.111 4.213 4.320 0.008 0.000 0.210 246 K C 2.212 178.726 176.600 -0.144 0.000 1.049 246 K CA 1.311 57.429 56.287 -0.281 0.000 0.929 246 K CB -0.381 31.850 32.500 -0.448 0.000 0.714 246 K HN 0.419 nan 8.250 nan 0.000 0.440 247 A N 0.879 123.623 122.820 -0.127 0.000 2.076 247 A HA -0.114 4.210 4.320 0.008 0.000 0.220 247 A C 1.855 179.389 177.584 -0.084 0.000 1.160 247 A CA 1.275 53.251 52.037 -0.102 0.000 0.653 247 A CB -0.411 18.528 19.000 -0.102 0.000 0.801 247 A HN 0.211 nan 8.150 nan 0.000 0.455 248 L N -1.950 119.228 121.223 -0.074 0.000 2.607 248 L HA 0.242 4.587 4.340 0.008 0.000 0.228 248 L C 1.627 178.482 176.870 -0.026 0.000 1.123 248 L CA 0.499 55.301 54.840 -0.062 0.000 0.890 248 L CB 0.071 42.084 42.059 -0.077 0.000 1.103 248 L HN 0.551 nan 8.230 nan 0.000 0.468 249 G N 1.034 109.827 108.800 -0.013 0.000 2.159 249 G HA2 -0.282 3.683 3.960 0.008 0.000 0.256 249 G HA3 -0.282 3.683 3.960 0.008 0.000 0.256 249 G C 0.317 175.256 174.900 0.066 0.000 0.977 249 G CA -0.225 44.886 45.100 0.017 0.000 0.652 249 G HN 0.276 nan 8.290 nan 0.000 0.531 250 I N 0.818 121.441 120.570 0.088 0.000 2.752 250 I HA 0.015 4.190 4.170 0.008 0.000 0.289 250 I C 0.932 177.159 176.117 0.183 0.000 1.197 250 I CA 0.289 61.659 61.300 0.118 0.000 1.432 250 I CB 0.415 38.481 38.000 0.110 0.000 1.359 250 I HN 0.226 nan 8.210 nan 0.000 0.571 251 N N 7.216 125.987 118.700 0.118 0.000 2.415 251 N HA 0.513 5.257 4.740 0.008 0.000 0.246 251 N C -1.224 174.291 175.510 0.008 0.000 1.078 251 N CA -0.241 52.872 53.050 0.106 0.000 0.942 251 N CB 0.425 38.956 38.487 0.075 0.000 1.140 251 N HN 0.380 nan 8.380 nan 0.000 0.501 252 L N 3.323 124.472 121.223 -0.123 0.000 2.415 252 L HA 0.492 4.837 4.340 0.008 0.000 0.256 252 L C -2.303 174.296 176.870 -0.451 0.000 1.010 252 L CA -2.065 52.530 54.840 -0.408 0.000 0.826 252 L CB 2.312 43.934 42.059 -0.729 0.000 1.405 252 L HN 0.351 nan 8.230 nan 0.000 0.410 253 P HA 0.120 nan 4.420 nan 0.000 0.226 253 P C -0.098 177.157 177.300 -0.076 0.000 1.783 253 P CA -0.074 62.966 63.100 -0.100 0.000 0.980 253 P CB -0.387 31.292 31.700 -0.035 0.000 1.967 254 Y N -0.461 119.869 120.300 0.050 0.000 2.651 254 Y HA -0.142 4.413 4.550 0.008 0.000 0.296 254 Y C 1.664 177.593 175.900 0.049 0.000 1.150 254 Y CA 0.983 59.107 58.100 0.040 0.000 1.348 254 Y CB -0.688 37.777 38.460 0.008 0.000 0.983 254 Y HN 0.194 nan 8.280 nan 0.000 0.555 255 D N -0.235 120.271 120.400 0.176 0.000 2.354 255 D HA 0.057 4.702 4.640 0.008 0.000 0.209 255 D C 0.524 176.894 176.300 0.117 0.000 1.015 255 D CA 0.194 54.273 54.000 0.132 0.000 0.867 255 D CB 0.069 40.932 40.800 0.105 0.000 0.933 255 D HN 0.246 nan 8.370 nan 0.000 0.520 256 L N 1.838 123.136 121.223 0.125 0.000 2.593 256 L HA -0.047 4.298 4.340 0.008 0.000 0.287 256 L C -1.099 175.870 176.870 0.164 0.000 1.243 256 L CA -0.784 54.139 54.840 0.139 0.000 0.890 256 L CB 0.104 42.261 42.059 0.164 0.000 1.134 256 L HN -0.195 nan 8.230 nan 0.000 0.502 257 P HA -0.191 nan 4.420 nan 0.000 0.221 257 P C 1.138 178.566 177.300 0.213 0.000 1.145 257 P CA 1.193 64.383 63.100 0.151 0.000 0.795 257 P CB 0.118 31.890 31.700 0.121 0.000 0.775 258 F N -0.157 119.862 119.950 0.115 0.000 2.179 258 F HA 0.038 4.569 4.527 0.008 0.000 0.292 258 F C 2.034 177.974 175.800 0.235 0.000 1.089 258 F CA 0.658 58.753 58.000 0.159 0.000 1.295 258 F CB -0.570 38.504 39.000 0.123 0.000 1.041 258 F HN -0.272 nan 8.300 nan 0.000 0.487 259 I N 0.469 121.203 120.570 0.273 0.000 2.361 259 I HA -0.294 3.881 4.170 0.008 0.000 0.251 259 I C 1.856 178.020 176.117 0.080 0.000 1.133 259 I CA 1.567 62.981 61.300 0.190 0.000 1.413 259 I CB -0.368 37.789 38.000 0.261 0.000 1.073 259 I HN 0.164 nan 8.210 nan 0.000 0.424 260 K N -0.232 120.228 120.400 0.100 0.000 2.283 260 K HA -0.214 4.111 4.320 0.008 0.000 0.202 260 K C 1.907 178.537 176.600 0.051 0.000 1.048 260 K CA 1.490 57.819 56.287 0.070 0.000 0.948 260 K CB -0.218 32.335 32.500 0.089 0.000 0.742 260 K HN 0.501 nan 8.250 nan 0.000 0.458 261 Y N 1.009 121.249 120.300 -0.100 0.000 2.269 261 Y HA -0.061 4.494 4.550 0.008 0.000 0.294 261 Y C 1.699 177.502 175.900 -0.161 0.000 1.120 261 Y CA 0.902 58.919 58.100 -0.138 0.000 1.159 261 Y CB 0.124 38.466 38.460 -0.195 0.000 1.024 261 Y HN -0.110 nan 8.280 nan 0.000 0.532 262 L N -0.885 120.179 121.223 -0.265 0.000 2.056 262 L HA -0.211 4.134 4.340 0.008 0.000 0.207 262 L C 2.742 179.497 176.870 -0.191 0.000 1.078 262 L CA 1.611 56.301 54.840 -0.248 0.000 0.749 262 L CB -0.797 41.220 42.059 -0.070 0.000 0.901 262 L HN 0.203 nan 8.230 nan 0.000 0.433 263 S N -0.995 114.631 115.700 -0.125 0.000 2.402 263 S HA -0.164 4.311 4.470 0.008 0.000 0.229 263 S C 1.981 176.509 174.600 -0.120 0.000 1.021 263 S CA 1.774 59.912 58.200 -0.103 0.000 0.974 263 S CB -0.127 63.036 63.200 -0.061 0.000 0.800 263 S HN 0.397 nan 8.310 nan 0.000 0.484 264 T N 1.549 116.015 114.554 -0.145 0.000 2.708 264 T HA -0.112 4.242 4.350 0.008 0.000 0.266 264 T C 2.170 176.760 174.700 -0.184 0.000 1.037 264 T CA 2.030 64.047 62.100 -0.139 0.000 1.146 264 T CB -0.935 67.865 68.868 -0.113 0.000 0.865 264 T HN 0.824 nan 8.240 nan 0.000 0.435 265 T N 0.974 115.340 114.554 -0.313 0.000 2.788 265 T HA -0.130 4.225 4.350 0.008 0.000 0.268 265 T C 1.973 176.579 174.700 -0.156 0.000 1.044 265 T CA 1.198 63.133 62.100 -0.274 0.000 1.139 265 T CB -0.278 68.356 68.868 -0.391 0.000 0.867 265 T HN 0.338 nan 8.240 nan 0.000 0.454 266 R N 1.324 121.739 120.500 -0.141 0.000 2.070 266 R HA -0.095 4.250 4.340 0.008 0.000 0.233 266 R C 2.495 178.751 176.300 -0.073 0.000 1.137 266 R CA 1.840 57.885 56.100 -0.091 0.000 0.945 266 R CB -0.323 29.926 30.300 -0.085 0.000 0.845 266 R HN 0.546 nan 8.270 nan 0.000 0.430 267 E N -0.223 119.932 120.200 -0.075 0.000 2.209 267 E HA -0.185 4.170 4.350 0.008 0.000 0.196 267 E C 1.781 178.350 176.600 -0.052 0.000 0.993 267 E CA 1.100 57.466 56.400 -0.057 0.000 0.819 267 E CB -0.040 29.628 29.700 -0.053 0.000 0.745 267 E HN 0.515 nan 8.360 nan 0.000 0.477 268 A N 0.841 123.624 122.820 -0.062 0.000 1.970 268 A HA -0.088 4.236 4.320 0.008 0.000 0.216 268 A C 2.068 179.625 177.584 -0.045 0.000 1.170 268 A CA 0.994 53.000 52.037 -0.051 0.000 0.645 268 A CB -0.126 18.838 19.000 -0.058 0.000 0.816 268 A HN -0.020 nan 8.150 nan 0.000 0.447 269 R N -0.212 120.257 120.500 -0.051 0.000 2.193 269 R HA 0.164 4.508 4.340 0.008 0.000 0.213 269 R C 1.748 178.023 176.300 -0.042 0.000 1.055 269 R CA 0.758 56.832 56.100 -0.043 0.000 0.995 269 R CB -0.549 29.724 30.300 -0.044 0.000 0.893 269 R HN 0.545 nan 8.270 nan 0.000 0.459 270 L N -0.382 120.815 121.223 -0.042 0.000 2.027 270 L HA -0.135 4.210 4.340 0.008 0.000 0.206 270 L C 2.168 179.014 176.870 -0.039 0.000 1.074 270 L CA 1.872 56.687 54.840 -0.041 0.000 0.745 270 L CB -0.876 41.161 42.059 -0.037 0.000 0.898 270 L HN 0.357 nan 8.230 nan 0.000 0.433 271 T N -3.704 110.829 114.554 -0.034 0.000 2.849 271 T HA -0.180 4.175 4.350 0.008 0.000 0.270 271 T C 1.329 176.012 174.700 -0.030 0.000 1.066 271 T CA 1.389 63.471 62.100 -0.029 0.000 1.130 271 T CB -0.433 68.420 68.868 -0.025 0.000 0.864 271 T HN 0.213 nan 8.240 nan 0.000 0.481 272 D N 1.180 121.561 120.400 -0.032 0.000 2.144 272 D HA -0.025 4.620 4.640 0.008 0.000 0.199 272 D C 2.217 178.495 176.300 -0.037 0.000 0.984 272 D CA 0.626 54.607 54.000 -0.031 0.000 0.834 272 D CB -0.445 40.337 40.800 -0.031 0.000 0.955 272 D HN 0.346 nan 8.370 nan 0.000 0.465 273 V N 0.374 120.261 119.914 -0.044 0.000 2.548 273 V HA -0.148 3.977 4.120 0.008 0.000 0.249 273 V C 2.332 178.396 176.094 -0.050 0.000 1.055 273 V CA 1.311 63.578 62.300 -0.054 0.000 1.065 273 V CB -0.434 31.347 31.823 -0.070 0.000 0.681 273 V HN 0.124 nan 8.190 nan 0.000 0.462 274 S N 0.874 116.548 115.700 -0.043 0.000 2.382 274 S HA -0.098 4.377 4.470 0.008 0.000 0.228 274 S C 1.821 176.403 174.600 -0.030 0.000 1.027 274 S CA 1.313 59.492 58.200 -0.036 0.000 0.991 274 S CB -0.376 62.806 63.200 -0.029 0.000 0.823 274 S HN 0.630 nan 8.310 nan 0.000 0.469 275 A N 0.528 123.332 122.820 -0.028 0.000 2.346 275 A HA 0.636 4.961 4.320 0.008 0.000 0.242 275 A C 0.544 178.113 177.584 -0.024 0.000 1.323 275 A CA 0.042 52.065 52.037 -0.023 0.000 0.940 275 A CB -0.456 18.532 19.000 -0.021 0.000 0.943 275 A HN 0.367 nan 8.150 nan 0.000 0.501 276 A N -0.574 122.229 122.820 -0.028 0.000 2.291 276 A HA 0.661 4.985 4.320 0.008 0.000 0.311 276 A C 1.104 178.674 177.584 -0.024 0.000 1.224 276 A CA 0.113 52.134 52.037 -0.027 0.000 0.821 276 A CB 0.648 19.629 19.000 -0.031 0.000 1.172 276 A HN 0.936 nan 8.150 nan 0.000 0.494 277 A N 1.627 124.435 122.820 -0.020 0.000 1.972 277 A HA -0.078 4.246 4.320 0.008 0.000 0.219 277 A C 1.170 178.744 177.584 -0.017 0.000 1.169 277 A CA 1.859 53.885 52.037 -0.019 0.000 0.635 277 A CB -0.154 18.836 19.000 -0.017 0.000 0.810 277 A HN 0.673 nan 8.150 nan 0.000 0.446 278 D N -0.650 119.743 120.400 -0.013 0.000 2.339 278 D HA 0.075 4.720 4.640 0.008 0.000 0.217 278 D C 0.620 176.923 176.300 0.005 0.000 1.050 278 D CA 0.109 54.107 54.000 -0.003 0.000 0.856 278 D CB -0.280 40.525 40.800 0.009 0.000 0.922 278 D HN 0.574 nan 8.370 nan 0.000 0.518 279 N N -0.003 118.688 118.700 -0.016 0.000 4.095 279 N HA -0.247 4.498 4.740 0.008 0.000 0.258 279 N C -0.193 175.299 175.510 -0.030 0.000 0.898 279 N CA -0.006 53.024 53.050 -0.033 0.000 0.984 279 N CB -0.980 37.482 38.487 -0.043 0.000 0.928 279 N HN 0.136 nan 8.380 nan 0.000 0.560 280 I N 2.667 123.204 120.570 -0.054 0.000 2.906 280 I HA -0.020 4.155 4.170 0.008 0.000 0.301 280 I C -1.718 174.358 176.117 -0.069 0.000 1.221 280 I CA -0.844 60.410 61.300 -0.076 0.000 1.435 280 I CB 0.310 38.239 38.000 -0.118 0.000 1.345 280 I HN 0.280 nan 8.210 nan 0.000 0.558 281 P HA 0.082 nan 4.420 nan 0.000 0.272 281 P C 0.058 177.209 177.300 -0.249 0.000 1.230 281 P CA -0.254 62.777 63.100 -0.115 0.000 0.788 281 P CB 0.739 32.377 31.700 -0.103 0.000 0.949 282 A N 2.321 124.961 122.820 -0.301 0.000 2.019 282 A HA -0.188 4.137 4.320 0.008 0.000 0.219 282 A C 1.604 178.965 177.584 -0.372 0.000 1.164 282 A CA 1.717 53.423 52.037 -0.552 0.000 0.644 282 A CB -1.253 17.536 19.000 -0.353 0.000 0.805 282 A HN 0.721 nan 8.150 nan 0.000 0.449 283 N N -0.954 117.600 118.700 -0.243 0.000 2.461 283 N HA 0.048 4.793 4.740 0.008 0.000 0.188 283 N C 0.816 176.254 175.510 -0.119 0.000 1.134 283 N CA 0.595 53.537 53.050 -0.180 0.000 0.878 283 N CB -0.242 38.142 38.487 -0.172 0.000 0.972 283 N HN 0.514 nan 8.380 nan 0.000 0.456 284 M N -0.351 119.165 119.600 -0.139 0.000 2.346 284 M HA 0.201 4.686 4.480 0.008 0.000 0.280 284 M C 0.952 177.191 176.300 -0.102 0.000 1.075 284 M CA -0.275 54.972 55.300 -0.088 0.000 0.989 284 M CB 0.475 33.026 32.600 -0.082 0.000 1.447 284 M HN -0.002 nan 8.290 nan 0.000 0.511 285 L N 1.235 122.359 121.223 -0.165 0.000 2.191 285 L HA -0.164 4.181 4.340 0.008 0.000 0.212 285 L C 1.833 178.682 176.870 -0.036 0.000 1.103 285 L CA 1.801 56.551 54.840 -0.150 0.000 0.769 285 L CB -0.794 41.112 42.059 -0.255 0.000 0.908 285 L HN 0.430 nan 8.230 nan 0.000 0.438 286 N N -0.308 118.396 118.700 0.006 0.000 2.104 286 N HA -0.185 4.560 4.740 0.008 0.000 0.190 286 N C 1.167 176.718 175.510 0.069 0.000 1.024 286 N CA 1.170 54.269 53.050 0.082 0.000 0.853 286 N CB -0.009 38.566 38.487 0.145 0.000 1.008 286 N HN 0.438 nan 8.380 nan 0.000 0.424 287 A N 1.210 124.055 122.820 0.042 0.000 2.640 287 A HA 0.182 4.507 4.320 0.008 0.000 0.282 287 A C 1.616 179.200 177.584 0.000 0.000 1.357 287 A CA -0.384 51.676 52.037 0.038 0.000 0.946 287 A CB -0.374 18.649 19.000 0.039 0.000 1.065 287 A HN 0.452 nan 8.150 nan 0.000 0.541 288 L N 0.495 121.700 121.223 -0.030 0.000 2.010 288 L HA -0.245 4.100 4.340 0.008 0.000 0.219 288 L C 2.561 179.393 176.870 -0.062 0.000 1.077 288 L CA 2.467 57.260 54.840 -0.077 0.000 0.773 288 L CB -0.100 41.894 42.059 -0.108 0.000 0.892 288 L HN 0.700 nan 8.230 nan 0.000 0.436 289 E N -0.599 119.559 120.200 -0.070 0.000 2.511 289 E HA -0.063 4.291 4.350 0.008 0.000 0.196 289 E C 1.396 178.073 176.600 0.129 0.000 1.066 289 E CA 0.859 57.233 56.400 -0.044 0.000 0.871 289 E CB -0.136 29.366 29.700 -0.330 0.000 0.863 289 E HN 0.579 nan 8.360 nan 0.000 0.520 290 G N 0.900 109.752 108.800 0.087 0.000 3.434 290 G HA2 0.307 4.272 3.960 0.008 0.000 0.258 290 G HA3 0.307 4.272 3.960 0.008 0.000 0.258 290 G C 0.793 175.715 174.900 0.038 0.000 1.128 290 G CA -0.297 44.853 45.100 0.084 0.000 0.792 290 G HN 0.195 nan 8.290 nan 0.000 0.539 291 L N -0.559 120.679 121.223 0.025 0.000 3.439 291 L HA 0.304 4.649 4.340 0.008 0.000 0.313 291 L C 1.495 178.355 176.870 -0.016 0.000 1.292 291 L CA -0.092 54.738 54.840 -0.017 0.000 1.020 291 L CB 0.563 42.583 42.059 -0.064 0.000 1.424 291 L HN 0.059 nan 8.230 nan 0.000 0.612 292 E N 1.639 121.892 120.200 0.089 0.000 2.147 292 E HA -0.279 4.076 4.350 0.008 0.000 0.199 292 E C 1.579 178.286 176.600 0.177 0.000 1.005 292 E CA 2.079 58.621 56.400 0.236 0.000 0.810 292 E CB 0.121 30.025 29.700 0.339 0.000 0.736 292 E HN 0.635 nan 8.360 nan 0.000 0.460 293 E N 0.248 120.503 120.200 0.091 0.000 2.502 293 E HA -0.061 4.293 4.350 0.008 0.000 0.194 293 E C 1.175 177.782 176.600 0.012 0.000 1.062 293 E CA 0.855 57.298 56.400 0.071 0.000 0.867 293 E CB 0.439 30.166 29.700 0.044 0.000 0.888 293 E HN 0.246 nan 8.360 nan 0.000 0.510 294 V N -1.579 118.306 119.914 -0.048 0.000 3.111 294 V HA 0.417 4.542 4.120 0.008 0.000 0.343 294 V C 0.156 176.137 176.094 -0.188 0.000 1.417 294 V CA -0.670 61.576 62.300 -0.090 0.000 1.142 294 V CB -0.387 31.393 31.823 -0.072 0.000 1.114 294 V HN 0.077 nan 8.190 nan 0.000 0.520 295 I N 2.080 122.449 120.570 -0.336 0.000 2.331 295 I HA 0.402 4.577 4.170 0.008 0.000 0.292 295 I C -0.256 175.404 176.117 -0.762 0.000 0.998 295 I CA -0.154 60.764 61.300 -0.637 0.000 1.267 295 I CB 1.444 38.774 38.000 -1.117 0.000 1.386 295 I HN 0.141 nan 8.210 nan 0.000 0.476 296 D N 6.020 126.138 120.400 -0.470 0.000 2.325 296 D HA 0.009 4.654 4.640 0.008 0.000 0.251 296 D C 0.323 176.433 176.300 -0.315 0.000 1.196 296 D CA -0.063 53.757 54.000 -0.299 0.000 0.866 296 D CB 0.674 41.399 40.800 -0.126 0.000 1.101 296 D HN 0.392 nan 8.370 nan 0.000 0.476 297 W N 3.069 124.375 121.300 0.010 0.000 2.800 297 W HA 0.055 4.719 4.660 0.008 0.000 0.249 297 W C 1.736 178.269 176.519 0.024 0.000 1.294 297 W CA -0.275 57.076 57.345 0.009 0.000 1.402 297 W CB -0.097 29.362 29.460 -0.003 0.000 1.126 297 W HN 0.463 nan 8.180 nan 0.000 0.652 298 N N 0.481 119.282 118.700 0.168 0.000 2.220 298 N HA -0.073 4.672 4.740 0.008 0.000 0.182 298 N C 1.541 177.085 175.510 0.057 0.000 1.023 298 N CA 0.918 54.031 53.050 0.106 0.000 0.856 298 N CB -0.186 38.340 38.487 0.066 0.000 0.997 298 N HN 0.034 nan 8.380 nan 0.000 0.429 299 K N 0.457 120.867 120.400 0.015 0.000 2.155 299 K HA -0.009 4.316 4.320 0.008 0.000 0.203 299 K C 1.707 178.300 176.600 -0.012 0.000 1.052 299 K CA 0.526 56.796 56.287 -0.028 0.000 0.948 299 K CB -0.051 32.430 32.500 -0.032 0.000 0.728 299 K HN 0.075 nan 8.250 nan 0.000 0.448 300 I N 1.666 122.276 120.570 0.066 0.000 2.264 300 I HA -0.272 3.903 4.170 0.008 0.000 0.248 300 I C 1.694 178.016 176.117 0.342 0.000 1.111 300 I CA 1.493 62.925 61.300 0.220 0.000 1.382 300 I CB -0.117 37.923 38.000 0.067 0.000 1.060 300 I HN 0.163 nan 8.210 nan 0.000 0.418 301 M N -0.355 119.401 119.600 0.261 0.000 2.435 301 M HA -0.176 4.309 4.480 0.008 0.000 0.262 301 M C 2.056 178.352 176.300 -0.006 0.000 1.065 301 M CA 1.281 56.734 55.300 0.255 0.000 1.076 301 M CB -1.537 31.172 32.600 0.181 0.000 1.403 301 M HN 0.274 nan 8.290 nan 0.000 0.454 302 R N -0.794 119.589 120.500 -0.195 0.000 2.328 302 R HA -0.062 4.282 4.340 0.008 0.000 0.207 302 R C 0.573 176.537 176.300 -0.560 0.000 1.056 302 R CA 0.663 56.503 56.100 -0.434 0.000 1.016 302 R CB -0.171 29.770 30.300 -0.599 0.000 0.872 302 R HN 0.273 nan 8.270 nan 0.000 0.471 303 F N 0.223 120.156 119.950 -0.030 0.000 2.647 303 F HA 0.222 4.754 4.527 0.008 0.000 0.300 303 F C 0.604 176.194 175.800 -0.350 0.000 1.106 303 F CA -0.533 57.413 58.000 -0.089 0.000 1.313 303 F CB 0.057 39.080 39.000 0.038 0.000 1.007 303 F HN -0.109 nan 8.300 nan 0.000 0.536 304 Q N 1.115 120.647 119.800 -0.447 0.000 2.286 304 Q HA 0.315 4.660 4.340 0.008 0.000 0.257 304 Q C 0.115 175.852 176.000 -0.439 0.000 0.941 304 Q CA -0.200 55.090 55.803 -0.856 0.000 0.912 304 Q CB 0.910 29.193 28.738 -0.758 0.000 1.192 304 Q HN 0.187 nan 8.270 nan 0.000 0.410 305 S N 2.438 117.887 115.700 -0.418 0.000 2.614 305 S HA 0.020 4.495 4.470 0.008 0.000 0.265 305 S C 0.817 175.298 174.600 -0.197 0.000 1.303 305 S CA -0.439 57.615 58.200 -0.245 0.000 1.000 305 S CB 0.949 64.021 63.200 -0.213 0.000 0.935 305 S HN 0.766 nan 8.310 nan 0.000 0.551 306 K N 0.683 121.012 120.400 -0.118 0.000 2.442 306 K HA -0.141 4.184 4.320 0.008 0.000 0.198 306 K C 0.426 177.003 176.600 -0.038 0.000 1.044 306 K CA 1.651 57.896 56.287 -0.070 0.000 0.948 306 K CB -0.260 32.216 32.500 -0.040 0.000 0.762 306 K HN 0.607 nan 8.250 nan 0.000 0.472 307 D N -0.709 119.659 120.400 -0.054 0.000 2.328 307 D HA 0.098 4.743 4.640 0.008 0.000 0.221 307 D C 1.158 177.464 176.300 0.010 0.000 1.072 307 D CA 0.462 54.483 54.000 0.035 0.000 0.850 307 D CB 0.388 41.265 40.800 0.128 0.000 0.922 307 D HN 0.385 nan 8.370 nan 0.000 0.516 308 G N 0.259 108.994 108.800 -0.109 0.000 2.217 308 G HA2 -0.284 3.681 3.960 0.008 0.000 0.246 308 G HA3 -0.284 3.681 3.960 0.008 0.000 0.246 308 G C 0.434 175.190 174.900 -0.239 0.000 0.990 308 G CA 0.396 45.450 45.100 -0.077 0.000 0.627 308 G HN 0.855 nan 8.290 nan 0.000 0.522 309 S N -0.299 115.036 115.700 -0.609 0.000 2.632 309 S HA 0.756 5.231 4.470 0.008 0.000 0.271 309 S C -0.300 174.055 174.600 -0.408 0.000 1.260 309 S CA -0.583 57.159 58.200 -0.763 0.000 1.010 309 S CB 1.269 63.552 63.200 -1.528 0.000 0.965 309 S HN 0.493 nan 8.310 nan 0.000 0.534 310 F N 2.136 121.948 119.950 -0.230 0.000 2.375 310 F HA 0.494 5.026 4.527 0.008 0.000 0.361 310 F C 0.349 176.118 175.800 -0.051 0.000 1.117 310 F CA -0.898 57.049 58.000 -0.088 0.000 1.037 310 F CB 1.373 40.352 39.000 -0.036 0.000 1.192 310 F HN 0.576 nan 8.300 nan 0.000 0.452 311 L N 3.024 124.298 121.223 0.085 0.000 4.001 311 L HA -0.392 3.953 4.340 0.008 0.000 0.413 311 L C 0.924 177.956 176.870 0.271 0.000 1.185 311 L CA 1.296 56.231 54.840 0.158 0.000 0.963 311 L CB -2.073 40.093 42.059 0.180 0.000 1.976 311 L HN 0.846 nan 8.230 nan 0.000 0.939 312 S N -2.488 113.282 115.700 0.116 0.000 3.261 312 S HA -0.213 4.261 4.470 0.008 0.000 0.287 312 S C 0.535 175.203 174.600 0.114 0.000 1.281 312 S CA 1.345 59.623 58.200 0.129 0.000 1.053 312 S CB -1.205 62.205 63.200 0.350 0.000 1.251 312 S HN 1.183 nan 8.310 nan 0.000 0.659 313 S N 1.319 117.069 115.700 0.084 0.000 2.410 313 S HA 0.503 4.978 4.470 0.008 0.000 0.304 313 S C -1.267 173.372 174.600 0.065 0.000 1.095 313 S CA -1.786 56.447 58.200 0.055 0.000 1.089 313 S CB 1.125 64.358 63.200 0.054 0.000 0.968 313 S HN -0.010 nan 8.310 nan 0.000 0.480 314 P HA -0.048 nan 4.420 nan 0.000 0.216 314 P C 1.440 178.697 177.300 -0.070 0.000 1.153 314 P CA 1.380 64.522 63.100 0.070 0.000 0.848 314 P CB 0.040 31.705 31.700 -0.057 0.000 0.787 315 A N -0.480 122.237 122.820 -0.171 0.000 1.865 315 A HA -0.221 4.104 4.320 0.008 0.000 0.217 315 A C 2.397 179.610 177.584 -0.619 0.000 1.191 315 A CA 2.488 54.267 52.037 -0.429 0.000 0.623 315 A CB -1.649 17.074 19.000 -0.462 0.000 0.826 315 A HN 0.133 nan 8.150 nan 0.000 0.444 316 S N -0.601 114.889 115.700 -0.349 0.000 2.368 316 S HA -0.121 4.354 4.470 0.008 0.000 0.225 316 S C 2.019 176.434 174.600 -0.309 0.000 1.030 316 S CA 1.780 59.782 58.200 -0.329 0.000 0.999 316 S CB -0.522 62.606 63.200 -0.121 0.000 0.844 316 S HN 0.721 nan 8.310 nan 0.000 0.459 317 T N 2.206 116.686 114.554 -0.123 0.000 2.821 317 T HA 0.051 4.406 4.350 0.008 0.000 0.267 317 T C 2.136 176.824 174.700 -0.020 0.000 1.046 317 T CA 1.036 63.143 62.100 0.012 0.000 1.139 317 T CB -0.410 68.562 68.868 0.173 0.000 0.871 317 T HN 0.443 nan 8.240 nan 0.000 0.454 318 A N 0.758 123.538 122.820 -0.067 0.000 1.877 318 A HA -0.154 4.171 4.320 0.008 0.000 0.216 318 A C 2.710 180.239 177.584 -0.092 0.000 1.186 318 A CA 1.636 53.684 52.037 0.017 0.000 0.620 318 A CB -1.491 17.581 19.000 0.120 0.000 0.822 318 A HN 0.626 nan 8.150 nan 0.000 0.443 319 C N -0.877 118.127 119.300 -0.494 0.000 2.401 319 C HA -0.095 4.370 4.460 0.008 0.000 0.276 319 C C 2.732 177.573 174.990 -0.248 0.000 1.233 319 C CA 1.621 60.312 59.018 -0.545 0.000 1.753 319 C CB -1.308 25.901 27.740 -0.885 0.000 2.029 319 C HN 0.606 nan 8.230 nan 0.000 0.478 320 V N 0.892 120.656 119.914 -0.251 0.000 2.548 320 V HA -0.032 4.093 4.120 0.008 0.000 0.249 320 V C 2.162 178.161 176.094 -0.159 0.000 1.055 320 V CA 2.136 64.308 62.300 -0.213 0.000 1.065 320 V CB -0.768 30.814 31.823 -0.402 0.000 0.681 320 V HN 0.594 nan 8.190 nan 0.000 0.462 321 L N 0.399 121.590 121.223 -0.054 0.000 2.042 321 L HA -0.135 4.210 4.340 0.008 0.000 0.210 321 L C 2.373 179.231 176.870 -0.019 0.000 1.076 321 L CA 2.962 57.824 54.840 0.037 0.000 0.749 321 L CB -0.777 41.375 42.059 0.155 0.000 0.893 321 L HN 0.492 nan 8.230 nan 0.000 0.432 322 M N -1.315 118.264 119.600 -0.035 0.000 2.254 322 M HA -0.133 4.352 4.480 0.008 0.000 0.265 322 M C 1.248 177.433 176.300 -0.192 0.000 1.066 322 M CA 1.429 56.707 55.300 -0.037 0.000 1.123 322 M CB -0.139 32.512 32.600 0.085 0.000 1.388 322 M HN 0.335 nan 8.290 nan 0.000 0.425 323 N N -0.323 118.132 118.700 -0.409 0.000 2.336 323 N HA 0.019 4.764 4.740 0.008 0.000 0.189 323 N C 1.161 176.298 175.510 -0.622 0.000 1.113 323 N CA 1.458 54.058 53.050 -0.750 0.000 0.858 323 N CB 0.504 37.959 38.487 -1.719 0.000 0.970 323 N HN 0.584 nan 8.380 nan 0.000 0.471 324 T N -5.575 108.777 114.554 -0.336 0.000 3.074 324 T HA 0.208 4.563 4.350 0.008 0.000 0.258 324 T C 1.211 175.868 174.700 -0.073 0.000 0.891 324 T CA 0.686 62.684 62.100 -0.171 0.000 0.867 324 T CB 0.401 69.230 68.868 -0.065 0.000 1.261 324 T HN 0.046 nan 8.240 nan 0.000 0.537 325 G N 2.170 110.937 108.800 -0.056 0.000 2.225 325 G HA2 -0.247 3.717 3.960 0.008 0.000 0.267 325 G HA3 -0.247 3.717 3.960 0.008 0.000 0.267 325 G C -0.256 174.660 174.900 0.027 0.000 1.024 325 G CA 0.360 45.451 45.100 -0.016 0.000 0.784 325 G HN 0.958 nan 8.290 nan 0.000 0.507 326 D N -0.503 119.936 120.400 0.066 0.000 2.458 326 D HA 0.288 4.933 4.640 0.008 0.000 0.243 326 D C 1.329 177.725 176.300 0.160 0.000 1.146 326 D CA 0.419 54.486 54.000 0.112 0.000 0.877 326 D CB 0.498 41.392 40.800 0.156 0.000 1.176 326 D HN 0.384 nan 8.370 nan 0.000 0.461 327 E N 2.959 123.246 120.200 0.144 0.000 2.047 327 E HA -0.216 4.139 4.350 0.008 0.000 0.191 327 E C 1.335 178.107 176.600 0.287 0.000 0.987 327 E CA 0.927 57.447 56.400 0.200 0.000 0.799 327 E CB 0.206 29.986 29.700 0.133 0.000 0.752 327 E HN 0.472 nan 8.360 nan 0.000 0.449 328 K N 0.004 120.530 120.400 0.209 0.000 2.103 328 K HA -0.156 4.169 4.320 0.008 0.000 0.207 328 K C 2.318 179.063 176.600 0.242 0.000 1.048 328 K CA 1.342 57.746 56.287 0.194 0.000 0.930 328 K CB -0.254 32.318 32.500 0.120 0.000 0.716 328 K HN 0.272 nan 8.250 nan 0.000 0.444 329 C N 0.419 119.880 119.300 0.269 0.000 2.413 329 C HA -0.169 4.296 4.460 0.008 0.000 0.276 329 C C 2.442 177.639 174.990 0.346 0.000 1.248 329 C CA 0.679 59.882 59.018 0.309 0.000 1.742 329 C CB -0.878 27.037 27.740 0.291 0.000 2.017 329 C HN 0.496 nan 8.230 nan 0.000 0.481 330 F N 1.573 121.656 119.950 0.221 0.000 2.113 330 F HA -0.134 4.398 4.527 0.008 0.000 0.297 330 F C 2.646 178.594 175.800 0.246 0.000 1.103 330 F CA 2.186 60.338 58.000 0.254 0.000 1.248 330 F CB -0.826 38.287 39.000 0.189 0.000 0.999 330 F HN 0.186 nan 8.300 nan 0.000 0.475 331 T N -0.525 114.032 114.554 0.004 0.000 2.962 331 T HA -0.230 4.125 4.350 0.008 0.000 0.270 331 T C 1.854 176.504 174.700 -0.084 0.000 1.088 331 T CA 1.487 63.490 62.100 -0.163 0.000 1.127 331 T CB -0.995 67.941 68.868 0.112 0.000 0.883 331 T HN 0.451 nan 8.240 nan 0.000 0.493 332 F N 0.976 120.879 119.950 -0.078 0.000 2.146 332 F HA 0.159 4.691 4.527 0.008 0.000 0.298 332 F C 1.872 177.595 175.800 -0.129 0.000 1.096 332 F CA 1.141 59.107 58.000 -0.056 0.000 1.275 332 F CB -0.150 38.855 39.000 0.008 0.000 1.008 332 F HN 0.116 nan 8.300 nan 0.000 0.480 333 L N 0.219 121.329 121.223 -0.189 0.000 2.027 333 L HA -0.232 4.113 4.340 0.008 0.000 0.206 333 L C 2.447 178.949 176.870 -0.613 0.000 1.074 333 L CA 1.674 56.267 54.840 -0.412 0.000 0.745 333 L CB -1.053 40.876 42.059 -0.217 0.000 0.898 333 L HN 0.306 nan 8.230 nan 0.000 0.433 334 N N 0.362 118.708 118.700 -0.590 0.000 2.104 334 N HA -0.220 4.525 4.740 0.008 0.000 0.190 334 N C 1.554 176.855 175.510 -0.350 0.000 1.024 334 N CA 1.494 54.244 53.050 -0.501 0.000 0.853 334 N CB 0.046 38.172 38.487 -0.601 0.000 1.008 334 N HN 0.317 nan 8.380 nan 0.000 0.424 335 N N 1.027 119.534 118.700 -0.322 0.000 2.188 335 N HA -0.117 4.628 4.740 0.008 0.000 0.184 335 N C 1.673 177.039 175.510 -0.241 0.000 1.018 335 N CA 0.388 53.308 53.050 -0.217 0.000 0.858 335 N CB -0.450 37.946 38.487 -0.150 0.000 0.989 335 N HN 0.261 nan 8.380 nan 0.000 0.426 336 L N 0.827 121.811 121.223 -0.398 0.000 2.027 336 L HA 0.033 4.378 4.340 0.008 0.000 0.206 336 L C 1.939 178.649 176.870 -0.266 0.000 1.074 336 L CA 1.255 55.861 54.840 -0.390 0.000 0.745 336 L CB -0.684 40.966 42.059 -0.682 0.000 0.898 336 L HN 0.085 nan 8.230 nan 0.000 0.433 337 L N -0.462 120.552 121.223 -0.348 0.000 2.042 337 L HA -0.247 4.098 4.340 0.008 0.000 0.210 337 L C 2.164 178.953 176.870 -0.134 0.000 1.076 337 L CA 1.471 56.150 54.840 -0.269 0.000 0.749 337 L CB -0.767 41.062 42.059 -0.385 0.000 0.893 337 L HN 0.290 nan 8.230 nan 0.000 0.432 338 D N -0.404 119.917 120.400 -0.131 0.000 2.218 338 D HA -0.194 4.451 4.640 0.008 0.000 0.204 338 D C 2.104 178.366 176.300 -0.063 0.000 0.976 338 D CA 1.065 55.022 54.000 -0.072 0.000 0.853 338 D CB 0.003 40.767 40.800 -0.060 0.000 0.939 338 D HN 0.236 nan 8.370 nan 0.000 0.481 339 K N -0.712 119.645 120.400 -0.071 0.000 2.137 339 K HA 0.016 4.341 4.320 0.008 0.000 0.202 339 K C 1.188 177.671 176.600 -0.195 0.000 1.052 339 K CA 0.478 56.703 56.287 -0.104 0.000 0.961 339 K CB -0.002 32.453 32.500 -0.074 0.000 0.741 339 K HN 0.039 nan 8.250 nan 0.000 0.452 340 F N 0.243 120.056 119.950 -0.229 0.000 2.732 340 F HA 0.213 4.745 4.527 0.008 0.000 0.303 340 F C 1.105 176.827 175.800 -0.130 0.000 1.110 340 F CA 0.471 58.342 58.000 -0.215 0.000 1.355 340 F CB 0.948 39.758 39.000 -0.317 0.000 1.081 340 F HN 0.266 nan 8.300 nan 0.000 0.565 341 G N 0.410 109.216 108.800 0.011 0.000 2.160 341 G HA2 -0.093 3.871 3.960 0.008 0.000 0.251 341 G HA3 -0.093 3.871 3.960 0.008 0.000 0.251 341 G C 0.987 175.922 174.900 0.058 0.000 1.008 341 G CA 0.122 45.238 45.100 0.026 0.000 0.724 341 G HN 1.134 nan 8.290 nan 0.000 0.514 342 G N -2.710 106.102 108.800 0.020 0.000 2.148 342 G HA2 0.196 4.161 3.960 0.008 0.000 0.157 342 G HA3 0.196 4.161 3.960 0.008 0.000 0.157 342 G C 0.852 175.734 174.900 -0.031 0.000 1.012 342 G CA 0.925 46.036 45.100 0.019 0.000 0.677 342 G HN 2.294 nan 8.290 nan 0.000 0.506 343 C N -1.266 117.934 119.300 -0.167 0.000 3.336 343 C HA 0.992 5.456 4.460 0.008 0.000 0.352 343 C C 0.070 174.767 174.990 -0.488 0.000 1.567 343 C CA -0.698 58.037 59.018 -0.472 0.000 1.328 343 C CB 1.612 28.764 27.740 -0.981 0.000 1.922 343 C HN 1.737 nan 8.230 nan 0.000 0.439 344 V N -3.435 116.095 119.914 -0.640 0.000 2.888 344 V HA 0.866 4.990 4.120 0.008 0.000 0.309 344 V C -3.145 172.512 176.094 -0.727 0.000 1.114 344 V CA -1.741 60.118 62.300 -0.734 0.000 0.940 344 V CB 1.421 32.922 31.823 -0.537 0.000 1.021 344 V HN 0.855 nan 8.190 nan 0.000 0.426 345 P HA 0.316 nan 4.420 nan 0.000 0.279 345 P C 0.963 178.040 177.300 -0.373 0.000 1.282 345 P CA -0.073 62.676 63.100 -0.585 0.000 0.788 345 P CB 0.552 31.854 31.700 -0.664 0.000 1.139 346 C N -1.437 117.686 119.300 -0.295 0.000 2.562 346 C HA 0.468 4.933 4.460 0.008 0.000 0.266 346 C C 0.745 175.545 174.990 -0.316 0.000 1.382 346 C CA -0.063 58.803 59.018 -0.253 0.000 1.742 346 C CB -2.030 25.561 27.740 -0.249 0.000 1.812 346 C HN 0.582 nan 8.230 nan 0.000 0.559 347 M N -1.881 117.517 119.600 -0.336 0.000 2.569 347 M HA 0.623 5.108 4.480 0.008 0.000 0.287 347 M C -1.947 174.333 176.300 -0.032 0.000 1.130 347 M CA -0.498 54.632 55.300 -0.284 0.000 0.885 347 M CB 1.248 33.429 32.600 -0.698 0.000 1.759 347 M HN 0.151 nan 8.290 nan 0.000 0.515 348 Y N 0.499 120.755 120.300 -0.072 0.000 2.527 348 Y HA 0.474 5.029 4.550 0.008 0.000 0.328 348 Y C -0.677 175.347 175.900 0.207 0.000 1.216 348 Y CA -0.137 57.983 58.100 0.034 0.000 1.152 348 Y CB 1.754 40.195 38.460 -0.030 0.000 1.342 348 Y HN 1.091 nan 8.280 nan 0.000 0.465 349 S N 3.238 118.917 115.700 -0.036 0.000 2.655 349 S HA 0.585 5.060 4.470 0.008 0.000 0.265 349 S C 0.118 174.524 174.600 -0.322 0.000 1.240 349 S CA -0.126 57.678 58.200 -0.661 0.000 0.986 349 S CB 1.119 64.010 63.200 -0.516 0.000 0.985 349 S HN 0.768 nan 8.310 nan 0.000 0.562 350 I N -2.154 118.181 120.570 -0.392 0.000 3.426 350 I HA 0.315 4.490 4.170 0.008 0.000 0.329 350 I C 0.650 176.696 176.117 -0.119 0.000 1.553 350 I CA -0.548 60.670 61.300 -0.137 0.000 1.019 350 I CB 0.223 38.138 38.000 -0.141 0.000 1.376 350 I HN 0.663 nan 8.210 nan 0.000 0.525 351 D N 1.933 122.243 120.400 -0.149 0.000 2.218 351 D HA -0.198 4.447 4.640 0.008 0.000 0.204 351 D C 1.671 177.937 176.300 -0.056 0.000 0.976 351 D CA 1.160 55.079 54.000 -0.135 0.000 0.853 351 D CB 0.070 40.795 40.800 -0.125 0.000 0.939 351 D HN 0.543 nan 8.370 nan 0.000 0.481 352 L N -0.484 120.746 121.223 0.012 0.000 2.102 352 L HA -0.007 4.338 4.340 0.008 0.000 0.202 352 L C 2.599 179.504 176.870 0.058 0.000 1.076 352 L CA 0.282 55.161 54.840 0.065 0.000 0.761 352 L CB -0.375 41.728 42.059 0.074 0.000 0.921 352 L HN 0.036 nan 8.230 nan 0.000 0.444 353 L N 0.210 121.476 121.223 0.071 0.000 2.046 353 L HA -0.203 4.142 4.340 0.008 0.000 0.208 353 L C 2.391 179.265 176.870 0.008 0.000 1.077 353 L CA 1.817 56.702 54.840 0.075 0.000 0.747 353 L CB -0.527 41.618 42.059 0.145 0.000 0.896 353 L HN 0.264 nan 8.230 nan 0.000 0.432 354 E N -0.581 119.595 120.200 -0.040 0.000 2.072 354 E HA -0.233 4.122 4.350 0.008 0.000 0.191 354 E C 2.313 178.856 176.600 -0.094 0.000 0.985 354 E CA 0.947 57.297 56.400 -0.085 0.000 0.801 354 E CB -0.029 29.604 29.700 -0.113 0.000 0.750 354 E HN 0.511 nan 8.360 nan 0.000 0.452 355 R N 0.083 120.530 120.500 -0.089 0.000 2.081 355 R HA -0.101 4.244 4.340 0.008 0.000 0.235 355 R C 2.592 178.871 176.300 -0.034 0.000 1.131 355 R CA 1.186 57.235 56.100 -0.086 0.000 0.960 355 R CB -0.253 30.009 30.300 -0.063 0.000 0.856 355 R HN 0.250 nan 8.270 nan 0.000 0.436 356 L N -0.066 121.155 121.223 -0.003 0.000 2.056 356 L HA -0.151 4.193 4.340 0.008 0.000 0.207 356 L C 2.397 179.286 176.870 0.031 0.000 1.078 356 L CA 1.179 56.027 54.840 0.012 0.000 0.749 356 L CB -0.265 41.813 42.059 0.031 0.000 0.901 356 L HN 0.148 nan 8.230 nan 0.000 0.433 357 S N -0.073 115.648 115.700 0.035 0.000 2.368 357 S HA -0.161 4.314 4.470 0.008 0.000 0.224 357 S C 1.804 176.450 174.600 0.078 0.000 1.029 357 S CA 1.067 59.311 58.200 0.074 0.000 0.988 357 S CB -0.321 62.922 63.200 0.072 0.000 0.838 357 S HN 0.231 nan 8.310 nan 0.000 0.462 358 L N 2.131 123.354 121.223 0.001 0.000 2.012 358 L HA -0.081 4.264 4.340 0.008 0.000 0.210 358 L C 2.179 179.066 176.870 0.027 0.000 1.073 358 L CA 1.765 56.571 54.840 -0.056 0.000 0.748 358 L CB -0.867 41.025 42.059 -0.280 0.000 0.891 358 L HN 0.146 nan 8.230 nan 0.000 0.431 359 V N -0.142 119.811 119.914 0.065 0.000 2.358 359 V HA -0.275 3.850 4.120 0.008 0.000 0.246 359 V C 2.349 178.545 176.094 0.170 0.000 1.047 359 V CA 1.887 64.285 62.300 0.163 0.000 1.035 359 V CB -0.798 31.083 31.823 0.097 0.000 0.658 359 V HN 0.579 nan 8.190 nan 0.000 0.452 360 D N 0.335 120.816 120.400 0.136 0.000 2.097 360 D HA -0.176 4.469 4.640 0.008 0.000 0.195 360 D C 1.934 178.350 176.300 0.194 0.000 0.989 360 D CA 1.508 55.595 54.000 0.145 0.000 0.827 360 D CB -0.177 40.687 40.800 0.107 0.000 0.966 360 D HN 0.330 nan 8.370 nan 0.000 0.456 361 N N 0.034 118.875 118.700 0.234 0.000 2.069 361 N HA -0.133 4.612 4.740 0.008 0.000 0.191 361 N C 2.004 177.686 175.510 0.286 0.000 1.031 361 N CA 0.796 54.053 53.050 0.345 0.000 0.852 361 N CB -0.359 38.377 38.487 0.416 0.000 1.018 361 N HN 0.352 nan 8.380 nan 0.000 0.423 362 I N 1.336 122.034 120.570 0.213 0.000 2.179 362 I HA -0.212 3.963 4.170 0.008 0.000 0.242 362 I C 2.095 178.375 176.117 0.272 0.000 1.088 362 I CA 1.044 62.471 61.300 0.212 0.000 1.357 362 I CB -0.106 38.013 38.000 0.199 0.000 1.051 362 I HN 0.110 nan 8.210 nan 0.000 0.409 363 E N -0.156 120.207 120.200 0.272 0.000 2.058 363 E HA -0.313 4.041 4.350 0.008 0.000 0.194 363 E C 2.038 178.784 176.600 0.243 0.000 0.997 363 E CA 1.646 58.205 56.400 0.265 0.000 0.801 363 E CB -0.606 29.245 29.700 0.251 0.000 0.746 363 E HN 0.655 nan 8.360 nan 0.000 0.450 364 H N 0.132 119.245 119.070 0.073 0.000 2.387 364 H HA 0.025 4.586 4.556 0.008 0.000 0.299 364 H C 2.154 177.545 175.328 0.106 0.000 1.090 364 H CA 0.569 56.570 56.048 -0.079 0.000 1.332 364 H CB 0.109 29.556 29.762 -0.524 0.000 1.386 364 H HN 0.027 nan 8.280 nan 0.000 0.516 365 L N -0.519 120.928 121.223 0.373 0.000 2.551 365 L HA 0.003 4.348 4.340 0.008 0.000 0.228 365 L C 1.644 178.652 176.870 0.229 0.000 1.153 365 L CA 0.697 55.705 54.840 0.279 0.000 0.851 365 L CB 0.175 42.285 42.059 0.086 0.000 0.959 365 L HN 0.673 nan 8.230 nan 0.000 0.451 366 G N 0.856 109.807 108.800 0.251 0.000 2.157 366 G HA2 -0.276 3.689 3.960 0.008 0.000 0.239 366 G HA3 -0.276 3.689 3.960 0.008 0.000 0.239 366 G C 0.610 175.694 174.900 0.306 0.000 0.982 366 G CA 0.257 45.498 45.100 0.236 0.000 0.650 366 G HN 0.496 nan 8.290 nan 0.000 0.527 367 I N -1.902 118.868 120.570 0.334 0.000 3.816 367 I HA 0.548 4.723 4.170 0.008 0.000 0.334 367 I C 1.628 178.017 176.117 0.452 0.000 1.551 367 I CA 0.159 61.714 61.300 0.425 0.000 1.153 367 I CB 0.098 38.386 38.000 0.479 0.000 1.197 367 I HN 0.015 nan 8.210 nan 0.000 0.439 368 G N 2.535 111.548 108.800 0.355 0.000 2.443 368 G HA2 -0.215 3.750 3.960 0.008 0.000 0.219 368 G HA3 -0.215 3.750 3.960 0.008 0.000 0.219 368 G C 1.785 176.816 174.900 0.219 0.000 1.131 368 G CA 0.696 46.002 45.100 0.345 0.000 0.775 368 G HN 0.643 nan 8.290 nan 0.000 0.547 369 R N -0.426 120.100 120.500 0.043 0.000 2.189 369 R HA 0.019 4.363 4.340 0.008 0.000 0.218 369 R C 1.621 177.762 176.300 -0.264 0.000 1.074 369 R CA 1.119 57.143 56.100 -0.127 0.000 0.991 369 R CB -0.626 29.534 30.300 -0.233 0.000 0.883 369 R HN 0.341 nan 8.270 nan 0.000 0.457 370 H N -0.314 118.643 119.070 -0.188 0.000 2.555 370 H HA 0.042 4.603 4.556 0.008 0.000 0.269 370 H C -0.012 174.838 175.328 -0.796 0.000 0.988 370 H CA 0.694 56.401 56.048 -0.567 0.000 1.178 370 H CB 0.199 29.438 29.762 -0.871 0.000 1.373 370 H HN 0.266 nan 8.280 nan 0.000 0.588 371 F N -0.187 119.788 119.950 0.041 0.000 2.790 371 F HA 0.280 4.812 4.527 0.008 0.000 0.371 371 F C 1.434 177.146 175.800 -0.146 0.000 1.293 371 F CA -0.639 57.292 58.000 -0.116 0.000 1.205 371 F CB 0.475 39.344 39.000 -0.218 0.000 1.047 371 F HN -0.197 nan 8.300 nan 0.000 0.510 372 K N 0.038 120.460 120.400 0.037 0.000 2.020 372 K HA -0.254 4.070 4.320 0.008 0.000 0.212 372 K C 1.887 178.492 176.600 0.008 0.000 1.050 372 K CA 1.781 58.093 56.287 0.042 0.000 0.929 372 K CB -0.030 32.486 32.500 0.027 0.000 0.714 372 K HN 0.229 nan 8.250 nan 0.000 0.443 373 Q N 1.009 120.799 119.800 -0.016 0.000 2.119 373 Q HA -0.153 4.192 4.340 0.008 0.000 0.201 373 Q C 1.605 177.573 176.000 -0.053 0.000 0.972 373 Q CA 1.592 57.384 55.803 -0.018 0.000 0.847 373 Q CB 0.133 28.864 28.738 -0.011 0.000 0.903 373 Q HN 0.220 nan 8.270 nan 0.000 0.433 374 E N -0.459 119.645 120.200 -0.160 0.000 2.152 374 E HA -0.079 4.276 4.350 0.008 0.000 0.192 374 E C 1.662 178.059 176.600 -0.339 0.000 0.983 374 E CA 0.779 56.972 56.400 -0.344 0.000 0.818 374 E CB -0.042 29.163 29.700 -0.825 0.000 0.758 374 E HN 0.392 nan 8.360 nan 0.000 0.467 375 I N 0.667 121.078 120.570 -0.266 0.000 2.233 375 I HA -0.230 3.945 4.170 0.008 0.000 0.243 375 I C 2.380 178.503 176.117 0.010 0.000 1.093 375 I CA 0.940 62.208 61.300 -0.054 0.000 1.380 375 I CB -0.148 37.848 38.000 -0.006 0.000 1.067 375 I HN 0.027 nan 8.210 nan 0.000 0.413 376 K N 1.178 121.595 120.400 0.028 0.000 2.063 376 K HA -0.187 4.138 4.320 0.008 0.000 0.208 376 K C 2.080 178.746 176.600 0.111 0.000 1.048 376 K CA 1.728 58.067 56.287 0.086 0.000 0.928 376 K CB -0.371 32.171 32.500 0.071 0.000 0.713 376 K HN 0.405 nan 8.250 nan 0.000 0.442 377 G N 0.280 109.135 108.800 0.091 0.000 2.418 377 G HA2 -0.234 3.731 3.960 0.008 0.000 0.217 377 G HA3 -0.234 3.731 3.960 0.008 0.000 0.217 377 G C 1.544 176.540 174.900 0.161 0.000 1.158 377 G CA 0.897 46.072 45.100 0.125 0.000 0.771 377 G HN 0.442 nan 8.290 nan 0.000 0.545 378 A N 0.543 123.460 122.820 0.162 0.000 1.873 378 A HA 0.166 4.491 4.320 0.008 0.000 0.215 378 A C 2.426 180.083 177.584 0.122 0.000 1.186 378 A CA 1.131 53.259 52.037 0.152 0.000 0.616 378 A CB -0.373 18.755 19.000 0.212 0.000 0.823 378 A HN 0.334 nan 8.150 nan 0.000 0.442 379 L N -0.599 120.649 121.223 0.041 0.000 2.093 379 L HA -0.158 4.187 4.340 0.008 0.000 0.208 379 L C 2.056 178.890 176.870 -0.060 0.000 1.085 379 L CA 1.241 56.012 54.840 -0.115 0.000 0.755 379 L CB -0.775 41.107 42.059 -0.295 0.000 0.904 379 L HN 0.265 nan 8.230 nan 0.000 0.435 380 D N -0.447 120.034 120.400 0.135 0.000 2.133 380 D HA -0.259 4.386 4.640 0.008 0.000 0.195 380 D C 1.882 178.330 176.300 0.246 0.000 0.997 380 D CA 1.419 55.559 54.000 0.233 0.000 0.840 380 D CB -0.212 40.724 40.800 0.227 0.000 0.947 380 D HN 0.311 nan 8.370 nan 0.000 0.452 381 Y N 1.279 121.659 120.300 0.133 0.000 2.114 381 Y HA -0.226 4.329 4.550 0.008 0.000 0.284 381 Y C 2.253 178.305 175.900 0.253 0.000 1.143 381 Y CA 1.248 59.454 58.100 0.177 0.000 1.135 381 Y CB -0.412 38.124 38.460 0.126 0.000 0.980 381 Y HN -0.187 nan 8.280 nan 0.000 0.499 382 V N -0.373 119.774 119.914 0.388 0.000 2.332 382 V HA -0.327 3.798 4.120 0.008 0.000 0.248 382 V C 2.057 178.304 176.094 0.254 0.000 1.055 382 V CA 2.255 64.729 62.300 0.290 0.000 1.038 382 V CB -1.142 30.778 31.823 0.162 0.000 0.651 382 V HN 0.553 nan 8.190 nan 0.000 0.450 383 Y N 1.118 121.417 120.300 -0.001 0.000 2.274 383 Y HA -0.167 4.388 4.550 0.008 0.000 0.290 383 Y C 2.618 178.572 175.900 0.088 0.000 1.145 383 Y CA 1.466 59.559 58.100 -0.011 0.000 1.203 383 Y CB -0.247 38.136 38.460 -0.129 0.000 0.984 383 Y HN 0.124 nan 8.280 nan 0.000 0.533 384 R N -1.248 119.281 120.500 0.049 0.000 2.241 384 R HA -0.148 4.196 4.340 0.008 0.000 0.224 384 R C 0.684 176.773 176.300 -0.353 0.000 1.101 384 R CA 1.468 57.458 56.100 -0.182 0.000 0.995 384 R CB -0.291 29.851 30.300 -0.262 0.000 0.870 384 R HN 0.521 nan 8.270 nan 0.000 0.463 385 H N -2.462 116.556 119.070 -0.086 0.000 2.652 385 H HA 0.070 4.631 4.556 0.008 0.000 0.274 385 H C -0.129 175.195 175.328 -0.007 0.000 1.021 385 H CA -0.527 55.479 56.048 -0.071 0.000 1.187 385 H CB 0.178 29.893 29.762 -0.079 0.000 1.505 385 H HN 0.198 nan 8.280 nan 0.000 0.530 386 W N 2.877 124.106 121.300 -0.118 0.000 2.150 386 W HA 0.309 4.974 4.660 0.008 0.000 0.341 386 W C -0.235 176.189 176.519 -0.158 0.000 1.276 386 W CA 0.621 57.881 57.345 -0.143 0.000 1.238 386 W CB 0.903 30.214 29.460 -0.248 0.000 1.128 386 W HN 0.173 nan 8.180 nan 0.000 0.581 387 S N 1.924 117.111 115.700 -0.854 0.000 2.567 387 S HA 0.151 4.626 4.470 0.008 0.000 0.270 387 S C -0.028 174.185 174.600 -0.645 0.000 1.152 387 S CA -0.829 57.038 58.200 -0.554 0.000 0.835 387 S CB 1.821 64.818 63.200 -0.339 0.000 1.115 387 S HN 0.626 nan 8.310 nan 0.000 0.459 388 E N 0.116 120.111 120.200 -0.340 0.000 2.401 388 E HA -0.045 4.310 4.350 0.008 0.000 0.199 388 E C 1.284 177.722 176.600 -0.269 0.000 1.023 388 E CA 0.413 56.667 56.400 -0.244 0.000 0.859 388 E CB -0.021 29.602 29.700 -0.127 0.000 0.780 388 E HN 0.329 nan 8.360 nan 0.000 0.523 389 R N 0.053 120.372 120.500 -0.302 0.000 2.299 389 R HA 0.085 4.430 4.340 0.008 0.000 0.197 389 R C 0.870 176.975 176.300 -0.325 0.000 0.971 389 R CA 0.745 56.679 56.100 -0.276 0.000 1.030 389 R CB 0.328 30.493 30.300 -0.225 0.000 0.932 389 R HN 0.206 nan 8.270 nan 0.000 0.477 390 G N 1.254 109.804 108.800 -0.416 0.000 2.685 390 G HA2 -0.215 3.750 3.960 0.008 0.000 0.387 390 G HA3 -0.215 3.750 3.960 0.008 0.000 0.387 390 G C -0.433 174.267 174.900 -0.332 0.000 1.324 390 G CA -0.282 44.605 45.100 -0.355 0.000 0.878 390 G HN 0.273 nan 8.290 nan 0.000 0.527 391 I N -2.710 117.756 120.570 -0.173 0.000 2.994 391 I HA 0.920 5.094 4.170 0.008 0.000 0.306 391 I C 0.577 176.645 176.117 -0.082 0.000 1.195 391 I CA -0.655 60.574 61.300 -0.118 0.000 1.001 391 I CB 1.768 39.738 38.000 -0.050 0.000 1.244 391 I HN 1.353 nan 8.210 nan 0.000 0.437 392 G N 1.153 109.878 108.800 -0.125 0.000 2.795 392 G HA2 0.314 4.279 3.960 0.008 0.000 0.267 392 G HA3 0.314 4.279 3.960 0.008 0.000 0.267 392 G C -0.084 174.730 174.900 -0.143 0.000 1.362 392 G CA -0.552 44.390 45.100 -0.265 0.000 1.048 392 G HN 0.817 nan 8.290 nan 0.000 0.547 393 W N 0.031 121.325 121.300 -0.011 0.000 2.318 393 W HA 0.054 4.718 4.660 0.008 0.000 0.313 393 W C 1.244 177.728 176.519 -0.059 0.000 1.221 393 W CA 1.117 58.440 57.345 -0.037 0.000 1.266 393 W CB -1.086 28.344 29.460 -0.051 0.000 1.150 393 W HN 0.570 nan 8.180 nan 0.000 0.496 394 G N -0.844 108.062 108.800 0.176 0.000 2.600 394 G HA2 0.423 4.388 3.960 0.008 0.000 0.303 394 G HA3 0.423 4.388 3.960 0.008 0.000 0.303 394 G C 0.713 175.617 174.900 0.006 0.000 1.253 394 G CA -0.604 44.528 45.100 0.054 0.000 0.974 394 G HN 0.070 nan 8.290 nan 0.000 0.483 395 R N -0.815 119.660 120.500 -0.042 0.000 2.241 395 R HA 0.010 4.355 4.340 0.008 0.000 0.224 395 R C 0.095 176.404 176.300 0.015 0.000 1.101 395 R CA 1.380 57.452 56.100 -0.046 0.000 0.995 395 R CB 0.136 30.360 30.300 -0.127 0.000 0.870 395 R HN 0.299 nan 8.270 nan 0.000 0.463 396 D N 0.836 121.247 120.400 0.017 0.000 2.349 396 D HA 0.103 4.748 4.640 0.008 0.000 0.214 396 D C -0.337 175.952 176.300 -0.018 0.000 1.063 396 D CA 0.162 54.169 54.000 0.012 0.000 0.847 396 D CB 0.551 41.373 40.800 0.038 0.000 0.933 396 D HN 0.094 nan 8.370 nan 0.000 0.513 397 S N 1.128 116.816 115.700 -0.020 0.000 2.537 397 S HA 0.002 4.477 4.470 0.008 0.000 0.286 397 S C 1.253 175.804 174.600 -0.083 0.000 1.299 397 S CA -0.352 57.814 58.200 -0.056 0.000 1.067 397 S CB 1.519 64.660 63.200 -0.098 0.000 0.864 397 S HN 0.155 nan 8.310 nan 0.000 0.494 398 L N 5.403 126.570 121.223 -0.094 0.000 2.162 398 L HA 0.207 4.552 4.340 0.008 0.000 0.205 398 L C 0.207 177.022 176.870 -0.090 0.000 1.086 398 L CA 1.322 56.108 54.840 -0.090 0.000 0.778 398 L CB 0.192 42.198 42.059 -0.089 0.000 0.928 398 L HN 0.486 nan 8.230 nan 0.000 0.446 399 V N 1.710 121.561 119.914 -0.105 0.000 2.384 399 V HA 0.407 4.532 4.120 0.008 0.000 0.287 399 V C -2.104 173.897 176.094 -0.156 0.000 1.020 399 V CA -1.609 60.627 62.300 -0.108 0.000 0.850 399 V CB 0.868 32.637 31.823 -0.090 0.000 0.987 399 V HN 0.128 nan 8.190 nan 0.000 0.436 400 P HA 0.283 nan 4.420 nan 0.000 0.272 400 P C -1.137 176.201 177.300 0.063 0.000 1.240 400 P CA -0.225 62.847 63.100 -0.047 0.000 0.791 400 P CB 0.592 32.285 31.700 -0.011 0.000 0.978 401 D N 0.538 120.938 120.400 -0.001 0.000 2.645 401 D HA 0.089 4.734 4.640 0.008 0.000 0.228 401 D C 0.444 176.428 176.300 -0.527 0.000 1.148 401 D CA -0.589 53.327 54.000 -0.139 0.000 0.860 401 D CB 1.482 42.055 40.800 -0.378 0.000 1.548 401 D HN 0.134 nan 8.370 nan 0.000 0.460 402 L N 2.533 123.177 121.223 -0.965 0.000 2.046 402 L HA -0.104 4.241 4.340 0.008 0.000 0.208 402 L C 1.809 178.343 176.870 -0.561 0.000 1.077 402 L CA 1.862 55.907 54.840 -1.325 0.000 0.747 402 L CB -0.950 40.540 42.059 -0.947 0.000 0.896 402 L HN 0.667 nan 8.230 nan 0.000 0.432 403 N N -1.400 117.129 118.700 -0.285 0.000 2.058 403 N HA -0.202 4.543 4.740 0.008 0.000 0.191 403 N C 1.515 176.994 175.510 -0.052 0.000 1.037 403 N CA 2.143 55.134 53.050 -0.098 0.000 0.848 403 N CB -0.004 38.504 38.487 0.035 0.000 1.021 403 N HN 0.462 nan 8.380 nan 0.000 0.422 404 T N -0.058 114.473 114.554 -0.039 0.000 2.708 404 T HA -0.086 4.269 4.350 0.008 0.000 0.266 404 T C 1.894 176.628 174.700 0.057 0.000 1.037 404 T CA 1.794 63.910 62.100 0.027 0.000 1.146 404 T CB -0.700 68.183 68.868 0.025 0.000 0.865 404 T HN 0.330 nan 8.240 nan 0.000 0.435 405 T N 2.154 116.707 114.554 -0.001 0.000 2.708 405 T HA -0.023 4.332 4.350 0.008 0.000 0.266 405 T C 2.472 177.256 174.700 0.140 0.000 1.037 405 T CA 1.203 63.375 62.100 0.120 0.000 1.146 405 T CB -0.663 68.273 68.868 0.113 0.000 0.865 405 T HN 0.447 nan 8.240 nan 0.000 0.435 406 A N 1.213 124.014 122.820 -0.032 0.000 1.883 406 A HA -0.016 4.308 4.320 0.008 0.000 0.217 406 A C 2.347 179.924 177.584 -0.013 0.000 1.186 406 A CA 1.269 53.283 52.037 -0.039 0.000 0.624 406 A CB -0.992 17.938 19.000 -0.118 0.000 0.822 406 A HN 0.461 nan 8.150 nan 0.000 0.444 407 L N -0.819 120.406 121.223 0.003 0.000 2.083 407 L HA -0.155 4.190 4.340 0.008 0.000 0.209 407 L C 2.751 179.618 176.870 -0.005 0.000 1.083 407 L CA 1.149 55.992 54.840 0.006 0.000 0.752 407 L CB -0.687 41.393 42.059 0.035 0.000 0.899 407 L HN 0.533 nan 8.230 nan 0.000 0.433 408 G N -0.101 108.737 108.800 0.062 0.000 2.421 408 G HA2 -0.311 3.654 3.960 0.008 0.000 0.216 408 G HA3 -0.311 3.654 3.960 0.008 0.000 0.216 408 G C 1.490 176.242 174.900 -0.247 0.000 1.171 408 G CA 0.803 45.905 45.100 0.002 0.000 0.775 408 G HN 0.243 nan 8.290 nan 0.000 0.543 409 L N 0.789 121.970 121.223 -0.069 0.000 1.970 409 L HA -0.024 4.321 4.340 0.008 0.000 0.212 409 L C 2.748 179.478 176.870 -0.232 0.000 1.071 409 L CA 2.551 57.306 54.840 -0.140 0.000 0.751 409 L CB -0.802 41.273 42.059 0.027 0.000 0.889 409 L HN 0.281 nan 8.230 nan 0.000 0.432 410 R N -1.405 118.981 120.500 -0.190 0.000 2.062 410 R HA -0.140 4.204 4.340 0.008 0.000 0.231 410 R C 2.015 178.180 176.300 -0.225 0.000 1.136 410 R CA 2.075 58.028 56.100 -0.246 0.000 0.948 410 R CB -0.461 29.711 30.300 -0.213 0.000 0.845 410 R HN 0.475 nan 8.270 nan 0.000 0.430 411 T N 1.668 116.140 114.554 -0.137 0.000 2.777 411 T HA -0.081 4.274 4.350 0.008 0.000 0.266 411 T C 1.894 176.600 174.700 0.010 0.000 1.040 411 T CA 1.261 63.350 62.100 -0.018 0.000 1.141 411 T CB -0.148 68.710 68.868 -0.017 0.000 0.868 411 T HN 0.161 nan 8.240 nan 0.000 0.444 412 L N 0.438 121.539 121.223 -0.203 0.000 2.046 412 L HA -0.038 4.307 4.340 0.008 0.000 0.208 412 L C 2.902 179.684 176.870 -0.146 0.000 1.077 412 L CA 1.306 55.972 54.840 -0.289 0.000 0.747 412 L CB -0.440 41.279 42.059 -0.567 0.000 0.896 412 L HN 0.151 nan 8.230 nan 0.000 0.432 413 R N 0.100 120.425 120.500 -0.291 0.000 2.092 413 R HA -0.207 4.137 4.340 0.008 0.000 0.231 413 R C 2.306 178.182 176.300 -0.707 0.000 1.119 413 R CA 1.505 57.341 56.100 -0.440 0.000 0.970 413 R CB -0.196 29.792 30.300 -0.520 0.000 0.864 413 R HN 0.149 nan 8.270 nan 0.000 0.440 414 M N 0.039 119.337 119.600 -0.504 0.000 2.267 414 M HA -0.137 4.347 4.480 0.008 0.000 0.263 414 M C 0.463 176.624 176.300 -0.231 0.000 1.063 414 M CA 1.869 56.924 55.300 -0.409 0.000 1.090 414 M CB 0.056 32.511 32.600 -0.243 0.000 1.392 414 M HN 0.219 nan 8.290 nan 0.000 0.422 415 H N -1.053 118.003 119.070 -0.022 0.000 2.505 415 H HA 0.510 5.071 4.556 0.008 0.000 0.286 415 H C 1.082 176.409 175.328 -0.001 0.000 1.072 415 H CA 0.401 56.513 56.048 0.108 0.000 1.141 415 H CB 0.016 29.904 29.762 0.211 0.000 1.550 415 H HN 0.475 nan 8.280 nan 0.000 0.547 416 G N -0.324 108.462 108.800 -0.022 0.000 2.157 416 G HA2 -0.303 3.662 3.960 0.008 0.000 0.239 416 G HA3 -0.303 3.662 3.960 0.008 0.000 0.239 416 G C -0.297 174.440 174.900 -0.272 0.000 0.982 416 G CA -0.456 44.568 45.100 -0.127 0.000 0.650 416 G HN 0.359 nan 8.290 nan 0.000 0.527 417 Y N 0.536 120.681 120.300 -0.259 0.000 2.309 417 Y HA 0.461 5.016 4.550 0.008 0.000 0.327 417 Y C 0.895 176.646 175.900 -0.247 0.000 1.172 417 Y CA -0.589 57.269 58.100 -0.404 0.000 1.280 417 Y CB 0.692 38.758 38.460 -0.655 0.000 1.234 417 Y HN 0.090 nan 8.280 nan 0.000 0.512 418 N N 3.103 121.797 118.700 -0.011 0.000 2.399 418 N HA 0.264 5.008 4.740 0.008 0.000 0.259 418 N C -1.487 174.149 175.510 0.210 0.000 1.160 418 N CA -0.047 53.078 53.050 0.125 0.000 0.946 418 N CB 0.206 38.788 38.487 0.158 0.000 1.156 418 N HN 0.483 nan 8.380 nan 0.000 0.489 419 V N 0.331 120.321 119.914 0.127 0.000 2.925 419 V HA 0.638 4.763 4.120 0.008 0.000 0.311 419 V C -0.112 176.080 176.094 0.164 0.000 1.104 419 V CA -1.099 61.280 62.300 0.131 0.000 0.954 419 V CB 1.479 33.201 31.823 -0.169 0.000 1.022 419 V HN 0.463 nan 8.190 nan 0.000 0.427 420 S N 1.848 117.710 115.700 0.270 0.000 2.462 420 S HA 0.424 4.899 4.470 0.008 0.000 0.294 420 S C 1.227 175.928 174.600 0.168 0.000 1.144 420 S CA 0.107 58.422 58.200 0.192 0.000 1.088 420 S CB 1.567 64.875 63.200 0.180 0.000 1.009 420 S HN 1.769 nan 8.310 nan 0.000 0.484 421 S N 3.095 118.847 115.700 0.087 0.000 2.547 421 S HA -0.059 4.416 4.470 0.008 0.000 0.235 421 S C 0.866 175.520 174.600 0.091 0.000 0.980 421 S CA 0.621 58.862 58.200 0.068 0.000 0.941 421 S CB -0.350 62.856 63.200 0.010 0.000 0.763 421 S HN 0.766 nan 8.310 nan 0.000 0.532 422 D N 2.164 122.616 120.400 0.087 0.000 2.218 422 D HA -0.079 4.566 4.640 0.008 0.000 0.204 422 D C 2.196 178.521 176.300 0.041 0.000 0.976 422 D CA 1.252 55.286 54.000 0.058 0.000 0.853 422 D CB -0.473 40.350 40.800 0.039 0.000 0.939 422 D HN 0.537 nan 8.370 nan 0.000 0.481 423 V N -0.809 119.144 119.914 0.066 0.000 2.568 423 V HA -0.229 3.895 4.120 0.008 0.000 0.253 423 V C 2.306 178.450 176.094 0.084 0.000 1.072 423 V CA 1.208 63.517 62.300 0.016 0.000 1.084 423 V CB -1.032 30.801 31.823 0.017 0.000 0.676 423 V HN 0.162 nan 8.190 nan 0.000 0.469 424 L N 0.561 121.887 121.223 0.171 0.000 2.191 424 L HA -0.088 4.257 4.340 0.008 0.000 0.212 424 L C 2.575 179.614 176.870 0.281 0.000 1.103 424 L CA 1.542 56.567 54.840 0.309 0.000 0.769 424 L CB -0.948 41.264 42.059 0.254 0.000 0.908 424 L HN 0.378 nan 8.230 nan 0.000 0.438 425 N N 0.330 119.078 118.700 0.080 0.000 2.364 425 N HA -0.141 4.604 4.740 0.008 0.000 0.183 425 N C 1.327 176.713 175.510 -0.206 0.000 1.022 425 N CA 0.766 53.781 53.050 -0.058 0.000 0.883 425 N CB -0.441 38.010 38.487 -0.060 0.000 0.965 425 N HN 0.386 nan 8.380 nan 0.000 0.438 426 N N 0.162 118.673 118.700 -0.315 0.000 2.585 426 N HA -0.091 4.653 4.740 0.008 0.000 0.188 426 N C 0.261 175.204 175.510 -0.945 0.000 1.102 426 N CA 0.647 53.329 53.050 -0.612 0.000 0.920 426 N CB -0.105 37.878 38.487 -0.840 0.000 0.963 426 N HN 0.357 nan 8.380 nan 0.000 0.447 427 F N -0.146 119.559 119.950 -0.410 0.000 2.746 427 F HA 0.295 4.827 4.527 0.008 0.000 0.320 427 F C 0.788 175.909 175.800 -1.132 0.000 1.097 427 F CA -0.493 56.892 58.000 -1.024 0.000 1.195 427 F CB 0.634 39.282 39.000 -0.587 0.000 1.056 427 F HN -0.281 nan 8.300 nan 0.000 0.562 428 K N 1.962 121.969 120.400 -0.655 0.000 2.159 428 K HA 0.235 4.559 4.320 0.008 0.000 0.266 428 K C -0.590 175.829 176.600 -0.302 0.000 0.975 428 K CA -0.649 55.137 56.287 -0.836 0.000 0.865 428 K CB 0.950 32.877 32.500 -0.956 0.000 1.087 428 K HN 0.044 nan 8.250 nan 0.000 0.446 429 D N 1.996 122.265 120.400 -0.219 0.000 2.530 429 D HA 0.048 4.692 4.640 0.008 0.000 0.282 429 D C 0.532 176.770 176.300 -0.103 0.000 1.204 429 D CA -0.154 53.806 54.000 -0.066 0.000 1.093 429 D CB 0.279 41.080 40.800 0.001 0.000 1.154 429 D HN 0.563 nan 8.370 nan 0.000 0.593 430 E N -0.941 119.224 120.200 -0.059 0.000 2.106 430 E HA -0.116 4.239 4.350 0.008 0.000 0.192 430 E C 1.034 177.612 176.600 -0.038 0.000 0.984 430 E CA 0.948 57.320 56.400 -0.046 0.000 0.806 430 E CB -0.230 29.452 29.700 -0.029 0.000 0.750 430 E HN 0.333 nan 8.360 nan 0.000 0.458 431 N N -0.044 118.640 118.700 -0.028 0.000 2.521 431 N HA 0.013 4.758 4.740 0.008 0.000 0.188 431 N C 0.918 176.426 175.510 -0.003 0.000 1.146 431 N CA 0.941 53.993 53.050 0.003 0.000 0.893 431 N CB 0.701 39.209 38.487 0.036 0.000 0.975 431 N HN 0.308 nan 8.380 nan 0.000 0.451 432 G N 0.580 109.333 108.800 -0.079 0.000 2.148 432 G HA2 -0.341 3.623 3.960 0.008 0.000 0.254 432 G HA3 -0.341 3.623 3.960 0.008 0.000 0.254 432 G C 0.115 174.891 174.900 -0.206 0.000 0.981 432 G CA -0.071 44.957 45.100 -0.121 0.000 0.670 432 G HN 0.357 nan 8.290 nan 0.000 0.528 433 R N -0.968 119.388 120.500 -0.240 0.000 2.500 433 R HA 0.661 5.006 4.340 0.008 0.000 0.275 433 R C -0.267 175.595 176.300 -0.730 0.000 1.051 433 R CA -0.415 55.424 56.100 -0.436 0.000 1.088 433 R CB 0.613 30.841 30.300 -0.119 0.000 1.063 433 R HN 0.129 nan 8.270 nan 0.000 0.511 434 F N 1.747 120.970 119.950 -1.212 0.000 2.470 434 F HA 0.438 4.970 4.527 0.008 0.000 0.329 434 F C 0.021 175.583 175.800 -0.396 0.000 1.072 434 F CA -0.786 56.773 58.000 -0.735 0.000 0.989 434 F CB 1.090 39.682 39.000 -0.681 0.000 1.193 434 F HN 0.365 nan 8.300 nan 0.000 0.481 435 F N -1.619 118.337 119.950 0.011 0.000 2.579 435 F HA 0.584 5.116 4.527 0.008 0.000 0.324 435 F C 0.584 176.416 175.800 0.054 0.000 1.058 435 F CA -1.046 56.967 58.000 0.022 0.000 0.944 435 F CB 0.803 39.806 39.000 0.004 0.000 1.245 435 F HN 0.300 nan 8.300 nan 0.000 0.477 436 S N -0.129 115.683 115.700 0.186 0.000 2.406 436 S HA 0.065 4.540 4.470 0.008 0.000 0.228 436 S C 0.378 175.060 174.600 0.135 0.000 1.020 436 S CA 1.118 59.337 58.200 0.031 0.000 0.965 436 S CB -0.243 62.961 63.200 0.007 0.000 0.798 436 S HN 0.794 nan 8.310 nan 0.000 0.488 437 S N -1.445 114.503 115.700 0.414 0.000 2.604 437 S HA 0.511 4.986 4.470 0.008 0.000 0.296 437 S C 0.073 174.815 174.600 0.237 0.000 1.097 437 S CA -0.134 58.272 58.200 0.343 0.000 0.883 437 S CB 0.674 63.912 63.200 0.064 0.000 1.081 437 S HN 0.166 nan 8.310 nan 0.000 0.448 438 A N 2.826 125.741 122.820 0.159 0.000 2.178 438 A HA 0.244 4.569 4.320 0.008 0.000 0.218 438 A C 1.758 179.251 177.584 -0.152 0.000 1.157 438 A CA 1.587 53.546 52.037 -0.131 0.000 0.689 438 A CB -0.915 18.026 19.000 -0.098 0.000 0.787 438 A HN 1.376 nan 8.150 nan 0.000 0.465 439 G N -1.014 107.733 108.800 -0.089 0.000 3.042 439 G HA2 0.317 4.281 3.960 0.008 0.000 0.212 439 G HA3 0.317 4.281 3.960 0.008 0.000 0.212 439 G C 0.494 175.355 174.900 -0.066 0.000 1.166 439 G CA 0.509 45.547 45.100 -0.104 0.000 0.767 439 G HN 0.755 nan 8.290 nan 0.000 0.546 440 Q N -2.460 117.303 119.800 -0.061 0.000 2.615 440 Q HA 0.530 4.875 4.340 0.008 0.000 0.298 440 Q C -0.373 175.598 176.000 -0.049 0.000 1.023 440 Q CA -0.656 55.130 55.803 -0.027 0.000 0.768 440 Q CB 1.114 29.815 28.738 -0.061 0.000 1.500 440 Q HN -0.126 nan 8.270 nan 0.000 0.441 441 T N -0.338 114.240 114.554 0.040 0.000 3.023 441 T HA 0.055 4.410 4.350 0.008 0.000 0.249 441 T C 0.166 174.931 174.700 0.109 0.000 1.050 441 T CA 0.358 62.492 62.100 0.057 0.000 1.088 441 T CB -0.093 68.827 68.868 0.088 0.000 0.946 441 T HN 0.597 nan 8.240 nan 0.000 0.480 442 H N 0.897 120.036 119.070 0.115 0.000 2.562 442 H HA 0.515 5.076 4.556 0.008 0.000 0.352 442 H C -0.807 174.627 175.328 0.176 0.000 1.125 442 H CA -0.426 55.710 56.048 0.148 0.000 1.379 442 H CB 0.366 30.215 29.762 0.146 0.000 1.464 442 H HN -0.095 nan 8.280 nan 0.000 0.563 443 V N 2.999 123.053 119.914 0.233 0.000 2.394 443 V HA 0.147 4.272 4.120 0.008 0.000 0.282 443 V C 0.201 176.441 176.094 0.244 0.000 1.031 443 V CA -0.852 61.558 62.300 0.183 0.000 0.881 443 V CB 1.039 32.987 31.823 0.209 0.000 0.982 443 V HN 0.759 nan 8.190 nan 0.000 0.451 444 E N 2.832 123.145 120.200 0.187 0.000 2.259 444 E HA 0.169 4.524 4.350 0.008 0.000 0.281 444 E C 0.684 177.393 176.600 0.182 0.000 1.037 444 E CA -0.527 56.013 56.400 0.235 0.000 0.854 444 E CB 1.557 31.398 29.700 0.236 0.000 1.051 444 E HN 0.602 nan 8.360 nan 0.000 0.409 445 L N 4.373 125.733 121.223 0.228 0.000 2.013 445 L HA -0.253 4.092 4.340 0.008 0.000 0.212 445 L C 2.239 179.196 176.870 0.144 0.000 1.073 445 L CA 2.028 57.003 54.840 0.224 0.000 0.753 445 L CB -0.338 41.847 42.059 0.210 0.000 0.890 445 L HN 0.474 nan 8.230 nan 0.000 0.432 446 R N 0.180 120.770 120.500 0.150 0.000 2.096 446 R HA -0.181 4.164 4.340 0.008 0.000 0.240 446 R C 2.561 178.917 176.300 0.095 0.000 1.139 446 R CA 2.103 58.284 56.100 0.135 0.000 0.952 446 R CB -1.201 29.217 30.300 0.196 0.000 0.854 446 R HN 0.734 nan 8.270 nan 0.000 0.436 447 S N -1.056 114.690 115.700 0.076 0.000 2.419 447 S HA -0.067 4.407 4.470 0.008 0.000 0.233 447 S C 1.953 176.523 174.600 -0.050 0.000 1.016 447 S CA 1.212 59.410 58.200 -0.004 0.000 0.974 447 S CB -0.390 62.786 63.200 -0.040 0.000 0.786 447 S HN 0.127 nan 8.310 nan 0.000 0.492 448 V N 1.392 121.284 119.914 -0.037 0.000 2.591 448 V HA -0.035 4.090 4.120 0.008 0.000 0.249 448 V C 2.611 178.709 176.094 0.007 0.000 1.053 448 V CA 1.153 63.412 62.300 -0.069 0.000 1.068 448 V CB -0.562 31.121 31.823 -0.233 0.000 0.689 448 V HN 0.443 nan 8.190 nan 0.000 0.462 449 V N 0.855 120.794 119.914 0.042 0.000 2.261 449 V HA -0.302 3.822 4.120 0.008 0.000 0.246 449 V C 2.067 178.219 176.094 0.097 0.000 1.047 449 V CA 2.611 64.954 62.300 0.072 0.000 1.015 449 V CB -1.014 30.854 31.823 0.075 0.000 0.642 449 V HN 0.615 nan 8.190 nan 0.000 0.446 450 N N -0.152 118.580 118.700 0.054 0.000 2.289 450 N HA -0.158 4.587 4.740 0.008 0.000 0.184 450 N C 1.686 177.182 175.510 -0.023 0.000 1.016 450 N CA 0.865 53.930 53.050 0.025 0.000 0.872 450 N CB -0.142 38.354 38.487 0.015 0.000 0.973 450 N HN 0.330 nan 8.380 nan 0.000 0.433 451 L N 0.412 121.602 121.223 -0.054 0.000 1.994 451 L HA -0.086 4.258 4.340 0.008 0.000 0.208 451 L C 1.821 178.646 176.870 -0.075 0.000 1.071 451 L CA 1.537 56.299 54.840 -0.130 0.000 0.745 451 L CB -0.938 40.984 42.059 -0.228 0.000 0.892 451 L HN 0.101 nan 8.230 nan 0.000 0.431 452 F N 0.495 120.373 119.950 -0.119 0.000 2.091 452 F HA -0.274 4.258 4.527 0.008 0.000 0.299 452 F C 2.608 178.369 175.800 -0.066 0.000 1.103 452 F CA 1.952 59.905 58.000 -0.078 0.000 1.228 452 F CB -0.232 38.741 39.000 -0.046 0.000 0.984 452 F HN 0.033 nan 8.300 nan 0.000 0.477 453 R N 0.062 120.629 120.500 0.112 0.000 2.096 453 R HA -0.144 4.201 4.340 0.008 0.000 0.235 453 R C 2.443 178.637 176.300 -0.176 0.000 1.127 453 R CA 1.190 57.286 56.100 -0.007 0.000 0.968 453 R CB -0.852 29.470 30.300 0.037 0.000 0.861 453 R HN 0.415 nan 8.270 nan 0.000 0.440 454 A N 0.988 123.711 122.820 -0.162 0.000 1.933 454 A HA -0.191 4.134 4.320 0.008 0.000 0.218 454 A C 2.187 179.631 177.584 -0.234 0.000 1.175 454 A CA 1.892 53.810 52.037 -0.199 0.000 0.628 454 A CB -0.552 18.362 19.000 -0.144 0.000 0.814 454 A HN 0.445 nan 8.150 nan 0.000 0.444 455 S N -0.198 115.350 115.700 -0.253 0.000 2.447 455 S HA -0.157 4.318 4.470 0.008 0.000 0.233 455 S C 1.322 175.776 174.600 -0.242 0.000 1.006 455 S CA 1.318 59.368 58.200 -0.249 0.000 0.957 455 S CB -0.470 62.558 63.200 -0.286 0.000 0.773 455 S HN 0.459 nan 8.310 nan 0.000 0.507 456 D N 1.412 121.631 120.400 -0.302 0.000 2.228 456 D HA -0.026 4.619 4.640 0.008 0.000 0.203 456 D C 0.894 177.162 176.300 -0.054 0.000 0.988 456 D CA 0.812 54.714 54.000 -0.164 0.000 0.864 456 D CB -0.258 40.450 40.800 -0.154 0.000 0.928 456 D HN 0.369 nan 8.370 nan 0.000 0.469 457 L N 0.187 121.283 121.223 -0.213 0.000 2.728 457 L HA 0.287 4.631 4.340 0.008 0.000 0.235 457 L C 0.453 177.262 176.870 -0.103 0.000 1.197 457 L CA -0.243 54.478 54.840 -0.197 0.000 0.992 457 L CB -0.331 41.435 42.059 -0.489 0.000 1.263 457 L HN -0.185 nan 8.230 nan 0.000 0.484 458 A N -0.378 122.442 122.820 0.001 0.000 2.511 458 A HA 0.300 4.624 4.320 0.008 0.000 0.242 458 A C -0.114 177.606 177.584 0.227 0.000 1.069 458 A CA 0.065 52.105 52.037 0.005 0.000 0.763 458 A CB -0.145 18.888 19.000 0.055 0.000 1.001 458 A HN 0.106 nan 8.150 nan 0.000 0.498 459 F N 1.879 121.936 119.950 0.179 0.000 2.380 459 F HA 0.475 5.007 4.527 0.008 0.000 0.321 459 F C -1.855 174.005 175.800 0.100 0.000 1.103 459 F CA -2.685 55.430 58.000 0.192 0.000 1.067 459 F CB -0.075 39.051 39.000 0.210 0.000 1.265 459 F HN 0.301 nan 8.300 nan 0.000 0.517 460 P HA 0.042 nan 4.420 nan 0.000 0.266 460 P C -0.502 176.845 177.300 0.079 0.000 1.195 460 P CA 0.467 63.634 63.100 0.112 0.000 0.768 460 P CB 0.261 31.976 31.700 0.024 0.000 0.838 461 D N 0.153 120.589 120.400 0.060 0.000 2.746 461 D HA -0.167 4.478 4.640 0.008 0.000 0.236 461 D C -0.603 175.733 176.300 0.061 0.000 1.129 461 D CA 1.006 55.033 54.000 0.045 0.000 0.691 461 D CB -1.423 39.388 40.800 0.018 0.000 1.077 461 D HN 0.601 nan 8.370 nan 0.000 0.432 462 E N 0.009 120.255 120.200 0.075 0.000 2.267 462 E HA 0.193 4.548 4.350 0.008 0.000 0.241 462 E C 1.240 177.876 176.600 0.059 0.000 0.950 462 E CA -0.610 55.832 56.400 0.070 0.000 0.776 462 E CB 1.178 30.919 29.700 0.069 0.000 1.207 462 E HN -0.022 nan 8.360 nan 0.000 0.436 463 R N 2.442 122.976 120.500 0.056 0.000 2.117 463 R HA -0.215 4.130 4.340 0.008 0.000 0.243 463 R C 1.828 178.173 176.300 0.075 0.000 1.143 463 R CA 2.198 58.333 56.100 0.058 0.000 0.968 463 R CB -0.326 30.003 30.300 0.048 0.000 0.863 463 R HN 0.499 nan 8.270 nan 0.000 0.444 464 A N -0.146 122.720 122.820 0.078 0.000 1.933 464 A HA -0.139 4.185 4.320 0.008 0.000 0.218 464 A C 2.049 179.701 177.584 0.113 0.000 1.175 464 A CA 1.668 53.773 52.037 0.113 0.000 0.628 464 A CB -0.389 18.672 19.000 0.102 0.000 0.814 464 A HN 0.279 nan 8.150 nan 0.000 0.444 465 M N 0.161 119.794 119.600 0.055 0.000 2.117 465 M HA -0.122 4.362 4.480 0.008 0.000 0.262 465 M C 1.472 177.785 176.300 0.021 0.000 1.065 465 M CA 1.430 56.735 55.300 0.008 0.000 1.114 465 M CB -1.560 31.031 32.600 -0.015 0.000 1.361 465 M HN 0.359 nan 8.290 nan 0.000 0.408 466 D N 0.780 121.211 120.400 0.052 0.000 2.104 466 D HA -0.162 4.483 4.640 0.008 0.000 0.194 466 D C 1.635 177.998 176.300 0.105 0.000 0.994 466 D CA 1.263 55.301 54.000 0.064 0.000 0.830 466 D CB -0.394 40.446 40.800 0.066 0.000 0.959 466 D HN 0.318 nan 8.370 nan 0.000 0.452 467 D N 0.508 120.998 120.400 0.150 0.000 2.144 467 D HA -0.073 4.572 4.640 0.008 0.000 0.199 467 D C 2.051 178.568 176.300 0.361 0.000 0.984 467 D CA 1.145 55.294 54.000 0.249 0.000 0.834 467 D CB -0.260 40.688 40.800 0.246 0.000 0.955 467 D HN 0.129 nan 8.370 nan 0.000 0.465 468 A N 1.018 123.962 122.820 0.207 0.000 1.883 468 A HA -0.215 4.110 4.320 0.008 0.000 0.217 468 A C 2.212 179.775 177.584 -0.036 0.000 1.186 468 A CA 1.692 53.603 52.037 -0.210 0.000 0.624 468 A CB -0.523 18.283 19.000 -0.324 0.000 0.822 468 A HN 0.129 nan 8.150 nan 0.000 0.444 469 R N -0.366 120.144 120.500 0.016 0.000 2.115 469 R HA -0.055 4.290 4.340 0.008 0.000 0.226 469 R C 1.990 178.385 176.300 0.158 0.000 1.100 469 R CA 1.460 57.588 56.100 0.047 0.000 0.980 469 R CB -0.160 30.104 30.300 -0.060 0.000 0.875 469 R HN 0.514 nan 8.270 nan 0.000 0.445 470 K N -0.630 119.872 120.400 0.169 0.000 2.148 470 K HA -0.143 4.182 4.320 0.008 0.000 0.204 470 K C 1.698 178.442 176.600 0.240 0.000 1.050 470 K CA 1.413 57.812 56.287 0.186 0.000 0.942 470 K CB -0.135 32.471 32.500 0.177 0.000 0.724 470 K HN 0.150 nan 8.250 nan 0.000 0.446 471 F N 1.095 121.146 119.950 0.167 0.000 2.118 471 F HA -0.052 4.479 4.527 0.008 0.000 0.293 471 F C 2.180 178.070 175.800 0.151 0.000 1.102 471 F CA 1.200 59.314 58.000 0.190 0.000 1.247 471 F CB -0.247 38.941 39.000 0.313 0.000 1.017 471 F HN -0.059 nan 8.300 nan 0.000 0.475 472 A N 0.196 123.052 122.820 0.059 0.000 1.877 472 A HA -0.244 4.080 4.320 0.008 0.000 0.216 472 A C 2.151 179.732 177.584 -0.004 0.000 1.186 472 A CA 1.897 53.919 52.037 -0.025 0.000 0.620 472 A CB -1.206 17.892 19.000 0.163 0.000 0.822 472 A HN 0.600 nan 8.150 nan 0.000 0.443 473 E N -0.211 120.074 120.200 0.141 0.000 2.033 473 E HA -0.192 4.162 4.350 0.008 0.000 0.199 473 E C -0.728 175.828 176.600 -0.074 0.000 1.011 473 E CA 1.946 58.357 56.400 0.018 0.000 0.815 473 E CB -0.663 29.154 29.700 0.195 0.000 0.755 473 E HN 0.436 nan 8.360 nan 0.000 0.451 474 P HA -0.137 nan 4.420 nan 0.000 0.218 474 P C 0.758 177.998 177.300 -0.101 0.000 1.149 474 P CA 1.093 64.155 63.100 -0.062 0.000 0.817 474 P CB -0.197 31.483 31.700 -0.032 0.000 0.785 475 Y N 0.316 120.442 120.300 -0.289 0.000 2.181 475 Y HA -0.170 4.385 4.550 0.008 0.000 0.288 475 Y C 2.094 177.871 175.900 -0.204 0.000 1.146 475 Y CA 1.420 59.338 58.100 -0.303 0.000 1.164 475 Y CB -0.749 37.385 38.460 -0.543 0.000 0.982 475 Y HN -0.223 nan 8.280 nan 0.000 0.515 476 L N -0.253 120.972 121.223 0.003 0.000 2.017 476 L HA -0.230 4.114 4.340 0.008 0.000 0.208 476 L C 2.548 179.321 176.870 -0.162 0.000 1.073 476 L CA 1.596 56.384 54.840 -0.086 0.000 0.745 476 L CB -0.576 41.348 42.059 -0.225 0.000 0.894 476 L HN 0.205 nan 8.230 nan 0.000 0.432 477 R N -0.508 119.892 120.500 -0.166 0.000 2.096 477 R HA -0.156 4.189 4.340 0.008 0.000 0.235 477 R C 2.214 178.439 176.300 -0.125 0.000 1.127 477 R CA 0.839 56.853 56.100 -0.143 0.000 0.968 477 R CB -0.282 29.953 30.300 -0.108 0.000 0.861 477 R HN 0.300 nan 8.270 nan 0.000 0.440 478 E N 1.269 121.380 120.200 -0.148 0.000 2.058 478 E HA -0.159 4.196 4.350 0.008 0.000 0.194 478 E C 1.959 178.458 176.600 -0.168 0.000 0.997 478 E CA 1.574 57.877 56.400 -0.161 0.000 0.801 478 E CB -0.139 29.424 29.700 -0.228 0.000 0.746 478 E HN 0.288 nan 8.360 nan 0.000 0.450 479 A N 1.092 123.781 122.820 -0.219 0.000 1.917 479 A HA -0.180 4.144 4.320 0.008 0.000 0.219 479 A C 2.505 180.041 177.584 -0.080 0.000 1.182 479 A CA 1.513 53.456 52.037 -0.158 0.000 0.633 479 A CB -0.802 18.123 19.000 -0.125 0.000 0.819 479 A HN 0.301 nan 8.150 nan 0.000 0.448 480 L N -1.103 120.052 121.223 -0.112 0.000 2.083 480 L HA -0.181 4.163 4.340 0.008 0.000 0.209 480 L C 3.043 179.966 176.870 0.087 0.000 1.083 480 L CA 1.028 55.809 54.840 -0.098 0.000 0.752 480 L CB -0.453 41.432 42.059 -0.290 0.000 0.899 480 L HN 0.458 nan 8.230 nan 0.000 0.433 481 A N -1.084 121.752 122.820 0.026 0.000 1.930 481 A HA -0.099 4.226 4.320 0.008 0.000 0.215 481 A C 2.217 179.826 177.584 0.042 0.000 1.176 481 A CA 2.046 54.113 52.037 0.049 0.000 0.632 481 A CB -0.357 18.648 19.000 0.008 0.000 0.819 481 A HN 0.378 nan 8.150 nan 0.000 0.445 482 T N -1.602 112.959 114.554 0.012 0.000 3.058 482 T HA 0.097 4.452 4.350 0.008 0.000 0.247 482 T C 1.677 176.385 174.700 0.013 0.000 0.987 482 T CA 0.535 62.638 62.100 0.005 0.000 1.062 482 T CB 0.151 69.007 68.868 -0.020 0.000 1.048 482 T HN 0.214 nan 8.240 nan 0.000 0.468 483 K N 0.836 121.241 120.400 0.008 0.000 2.308 483 K HA 0.358 4.682 4.320 0.008 0.000 0.197 483 K C 0.607 177.235 176.600 0.047 0.000 1.049 483 K CA 0.320 56.615 56.287 0.014 0.000 0.991 483 K CB 0.482 32.975 32.500 -0.011 0.000 0.836 483 K HN 0.370 nan 8.250 nan 0.000 0.500 484 I N 1.551 122.173 120.570 0.087 0.000 2.412 484 I HA 0.117 4.292 4.170 0.008 0.000 0.296 484 I C -0.045 176.186 176.117 0.191 0.000 0.987 484 I CA -0.556 60.830 61.300 0.143 0.000 1.180 484 I CB 1.844 39.945 38.000 0.170 0.000 1.340 484 I HN -0.203 nan 8.210 nan 0.000 0.455 485 S N 3.155 118.926 115.700 0.118 0.000 2.565 485 S HA 0.099 4.574 4.470 0.008 0.000 0.276 485 S C 1.199 175.772 174.600 -0.045 0.000 1.326 485 S CA -0.503 57.715 58.200 0.031 0.000 1.045 485 S CB 1.382 64.583 63.200 0.001 0.000 0.918 485 S HN 0.701 nan 8.310 nan 0.000 0.505 486 T N 3.354 117.742 114.554 -0.278 0.000 2.643 486 T HA -0.145 4.210 4.350 0.008 0.000 0.264 486 T C 1.855 176.282 174.700 -0.456 0.000 1.045 486 T CA 1.596 63.249 62.100 -0.745 0.000 1.155 486 T CB -0.445 68.059 68.868 -0.608 0.000 0.863 486 T HN 0.810 nan 8.240 nan 0.000 0.420 487 N N 2.621 121.185 118.700 -0.227 0.000 2.626 487 N HA -0.063 4.682 4.740 0.008 0.000 0.193 487 N C 0.579 176.056 175.510 -0.056 0.000 1.213 487 N CA 0.421 53.394 53.050 -0.127 0.000 0.914 487 N CB -0.819 37.612 38.487 -0.092 0.000 0.994 487 N HN 0.536 nan 8.380 nan 0.000 0.447 488 T N -2.678 111.867 114.554 -0.016 0.000 2.899 488 T HA 0.269 4.624 4.350 0.008 0.000 0.284 488 T C 1.055 175.791 174.700 0.059 0.000 1.004 488 T CA -0.725 61.393 62.100 0.030 0.000 1.043 488 T CB 1.938 70.840 68.868 0.056 0.000 1.013 488 T HN -0.059 nan 8.240 nan 0.000 0.518 489 K N 0.159 120.568 120.400 0.014 0.000 2.103 489 K HA -0.071 4.254 4.320 0.008 0.000 0.207 489 K C 1.954 178.562 176.600 0.013 0.000 1.048 489 K CA 1.027 57.308 56.287 -0.011 0.000 0.930 489 K CB -0.405 32.049 32.500 -0.077 0.000 0.716 489 K HN 0.454 nan 8.250 nan 0.000 0.444 490 L N 0.672 121.904 121.223 0.015 0.000 2.027 490 L HA -0.120 4.225 4.340 0.008 0.000 0.206 490 L C 2.051 178.967 176.870 0.077 0.000 1.074 490 L CA 1.425 56.273 54.840 0.015 0.000 0.745 490 L CB -0.565 41.494 42.059 0.001 0.000 0.898 490 L HN 0.093 nan 8.230 nan 0.000 0.433 491 F N 0.507 120.454 119.950 -0.004 0.000 2.095 491 F HA -0.306 4.226 4.527 0.008 0.000 0.298 491 F C 2.267 178.086 175.800 0.032 0.000 1.104 491 F CA 2.072 60.079 58.000 0.011 0.000 1.232 491 F CB -0.103 38.900 39.000 0.005 0.000 0.987 491 F HN 0.045 nan 8.300 nan 0.000 0.475 492 K N 0.001 120.610 120.400 0.348 0.000 2.148 492 K HA -0.205 4.119 4.320 0.008 0.000 0.204 492 K C 2.062 178.753 176.600 0.152 0.000 1.050 492 K CA 1.526 57.969 56.287 0.261 0.000 0.942 492 K CB -0.299 32.305 32.500 0.173 0.000 0.724 492 K HN 0.460 nan 8.250 nan 0.000 0.446 493 E N 1.198 121.460 120.200 0.103 0.000 2.028 493 E HA -0.151 4.204 4.350 0.008 0.000 0.190 493 E C 1.950 178.628 176.600 0.131 0.000 0.984 493 E CA 0.979 57.456 56.400 0.128 0.000 0.800 493 E CB 0.033 29.794 29.700 0.101 0.000 0.758 493 E HN 0.218 nan 8.360 nan 0.000 0.448 494 I N 1.214 121.794 120.570 0.016 0.000 2.315 494 I HA -0.221 3.953 4.170 0.008 0.000 0.248 494 I C 2.661 178.714 176.117 -0.106 0.000 1.117 494 I CA 1.142 62.409 61.300 -0.055 0.000 1.404 494 I CB -0.294 37.629 38.000 -0.128 0.000 1.071 494 I HN 0.282 nan 8.210 nan 0.000 0.419 495 E N 0.674 120.774 120.200 -0.167 0.000 2.077 495 E HA -0.302 4.053 4.350 0.008 0.000 0.193 495 E C 2.263 178.913 176.600 0.083 0.000 0.989 495 E CA 1.468 57.791 56.400 -0.129 0.000 0.800 495 E CB -0.196 29.421 29.700 -0.139 0.000 0.746 495 E HN 0.540 nan 8.360 nan 0.000 0.452 496 Y N 0.562 120.921 120.300 0.098 0.000 2.181 496 Y HA -0.217 4.338 4.550 0.008 0.000 0.288 496 Y C 2.112 178.140 175.900 0.214 0.000 1.146 496 Y CA 1.415 59.647 58.100 0.219 0.000 1.164 496 Y CB -0.163 38.403 38.460 0.177 0.000 0.982 496 Y HN -0.099 nan 8.280 nan 0.000 0.515 497 V N -0.028 120.049 119.914 0.271 0.000 2.282 497 V HA -0.343 3.782 4.120 0.008 0.000 0.249 497 V C 2.451 178.571 176.094 0.043 0.000 1.057 497 V CA 2.159 64.574 62.300 0.191 0.000 1.032 497 V CB -0.889 31.012 31.823 0.130 0.000 0.645 497 V HN 0.573 nan 8.190 nan 0.000 0.447 498 V N -2.598 117.228 119.914 -0.147 0.000 2.878 498 V HA 0.064 4.189 4.120 0.008 0.000 0.250 498 V C 2.111 178.148 176.094 -0.096 0.000 1.075 498 V CA 1.237 63.396 62.300 -0.235 0.000 1.096 498 V CB -0.281 31.309 31.823 -0.389 0.000 0.724 498 V HN 0.469 nan 8.190 nan 0.000 0.467 499 E N 0.187 120.328 120.200 -0.098 0.000 2.190 499 E HA 0.079 4.434 4.350 0.008 0.000 0.191 499 E C -0.043 176.292 176.600 -0.442 0.000 0.978 499 E CA 0.866 57.155 56.400 -0.184 0.000 0.839 499 E CB 0.080 29.733 29.700 -0.078 0.000 0.787 499 E HN 0.833 nan 8.360 nan 0.000 0.473 500 Y N 0.503 120.640 120.300 -0.272 0.000 2.562 500 Y HA 0.309 4.863 4.550 0.008 0.000 0.363 500 Y C -2.270 173.492 175.900 -0.231 0.000 0.991 500 Y CA -2.752 55.142 58.100 -0.342 0.000 1.121 500 Y CB 0.810 38.800 38.460 -0.784 0.000 1.159 500 Y HN -0.060 nan 8.280 nan 0.000 0.651 501 P HA -0.105 nan 4.420 nan 0.000 0.271 501 P C 0.949 178.368 177.300 0.198 0.000 1.244 501 P CA -0.065 63.153 63.100 0.196 0.000 0.793 501 P CB 0.855 32.684 31.700 0.214 0.000 0.984 502 W N 1.136 122.423 121.300 -0.023 0.000 2.290 502 W HA -0.261 4.404 4.660 0.009 0.000 0.323 502 W C 2.069 178.499 176.519 -0.149 0.000 1.260 502 W CA 2.015 59.289 57.345 -0.118 0.000 1.266 502 W CB -1.324 27.992 29.460 -0.241 0.000 1.149 502 W HN 0.435 nan 8.180 nan 0.000 0.482 503 H N -0.526 118.531 119.070 -0.021 0.000 2.563 503 H HA 0.008 4.569 4.556 0.009 0.000 0.272 503 H C 1.457 176.676 175.328 -0.181 0.000 1.005 503 H CA 1.655 57.557 56.048 -0.243 0.000 1.171 503 H CB -0.714 28.983 29.762 -0.109 0.000 1.351 503 H HN 0.406 nan 8.280 nan 0.000 0.602 504 M N -2.066 117.541 119.600 0.012 0.000 2.625 504 M HA 0.302 4.786 4.480 0.008 0.000 0.396 504 M C -0.076 176.285 176.300 0.101 0.000 1.174 504 M CA -0.192 55.143 55.300 0.058 0.000 0.898 504 M CB 1.030 33.691 32.600 0.102 0.000 1.450 504 M HN -0.203 nan 8.290 nan 0.000 0.522 505 S N 2.363 118.081 115.700 0.030 0.000 2.415 505 S HA 0.459 4.934 4.470 0.008 0.000 0.313 505 S C 0.012 174.620 174.600 0.013 0.000 1.067 505 S CA -0.634 57.635 58.200 0.114 0.000 1.099 505 S CB 0.252 63.589 63.200 0.229 0.000 0.991 505 S HN 0.399 nan 8.310 nan 0.000 0.491 506 I N 7.609 128.177 120.570 -0.004 0.000 2.517 506 I HA 0.178 4.352 4.170 0.008 0.000 0.285 506 I C -1.324 174.733 176.117 -0.100 0.000 1.106 506 I CA -1.933 59.286 61.300 -0.135 0.000 1.402 506 I CB 0.760 38.589 38.000 -0.285 0.000 1.399 506 I HN 0.437 nan 8.210 nan 0.000 0.535 507 P HA -0.193 nan 4.420 nan 0.000 0.217 507 P C 1.521 178.706 177.300 -0.192 0.000 1.162 507 P CA 1.576 64.633 63.100 -0.073 0.000 0.901 507 P CB 0.101 31.825 31.700 0.039 0.000 0.793 508 R N -0.824 119.493 120.500 -0.305 0.000 2.081 508 R HA -0.048 4.297 4.340 0.008 0.000 0.235 508 R C 2.418 178.716 176.300 -0.004 0.000 1.131 508 R CA 0.974 56.930 56.100 -0.239 0.000 0.960 508 R CB -1.672 28.443 30.300 -0.310 0.000 0.856 508 R HN 0.302 nan 8.270 nan 0.000 0.436 509 L N 1.020 122.216 121.223 -0.046 0.000 2.083 509 L HA -0.166 4.178 4.340 0.008 0.000 0.209 509 L C 2.501 179.293 176.870 -0.130 0.000 1.083 509 L CA 1.454 56.264 54.840 -0.049 0.000 0.752 509 L CB -0.232 41.790 42.059 -0.062 0.000 0.899 509 L HN 0.262 nan 8.230 nan 0.000 0.433 510 E N -0.234 119.921 120.200 -0.076 0.000 2.072 510 E HA -0.243 4.112 4.350 0.008 0.000 0.191 510 E C 2.068 178.605 176.600 -0.105 0.000 0.985 510 E CA 1.172 57.481 56.400 -0.151 0.000 0.801 510 E CB -0.032 29.715 29.700 0.078 0.000 0.750 510 E HN 0.571 nan 8.360 nan 0.000 0.452 511 A N 1.196 124.020 122.820 0.007 0.000 1.898 511 A HA -0.177 4.147 4.320 0.008 0.000 0.216 511 A C 2.183 179.749 177.584 -0.029 0.000 1.181 511 A CA 1.634 53.722 52.037 0.085 0.000 0.620 511 A CB -0.507 18.577 19.000 0.139 0.000 0.819 511 A HN 0.156 nan 8.150 nan 0.000 0.442 512 R N 0.109 120.540 120.500 -0.116 0.000 2.081 512 R HA -0.083 4.261 4.340 0.008 0.000 0.235 512 R C 2.391 178.515 176.300 -0.294 0.000 1.131 512 R CA 2.100 57.955 56.100 -0.408 0.000 0.960 512 R CB -0.864 29.198 30.300 -0.396 0.000 0.856 512 R HN 0.427 nan 8.270 nan 0.000 0.436 513 S N -1.184 114.357 115.700 -0.266 0.000 2.406 513 S HA -0.138 4.337 4.470 0.008 0.000 0.228 513 S C 1.765 176.250 174.600 -0.192 0.000 1.020 513 S CA 0.918 58.956 58.200 -0.271 0.000 0.965 513 S CB -0.398 62.512 63.200 -0.485 0.000 0.798 513 S HN 0.583 nan 8.310 nan 0.000 0.488 514 Y N 1.163 121.270 120.300 -0.321 0.000 2.337 514 Y HA 0.137 4.692 4.550 0.008 0.000 0.293 514 Y C 1.881 177.664 175.900 -0.194 0.000 1.123 514 Y CA 1.011 58.922 58.100 -0.314 0.000 1.201 514 Y CB -0.060 38.097 38.460 -0.505 0.000 1.011 514 Y HN 0.233 nan 8.280 nan 0.000 0.545 515 I N 0.265 120.709 120.570 -0.210 0.000 2.264 515 I HA -0.342 3.833 4.170 0.008 0.000 0.248 515 I C 1.421 177.407 176.117 -0.218 0.000 1.111 515 I CA 1.650 62.804 61.300 -0.243 0.000 1.382 515 I CB -0.299 37.563 38.000 -0.230 0.000 1.060 515 I HN 0.233 nan 8.210 nan 0.000 0.418 516 D N -0.306 119.975 120.400 -0.199 0.000 2.317 516 D HA -0.067 4.578 4.640 0.008 0.000 0.211 516 D C 2.098 178.315 176.300 -0.138 0.000 0.966 516 D CA 1.161 55.073 54.000 -0.147 0.000 0.876 516 D CB 0.134 40.861 40.800 -0.122 0.000 0.927 516 D HN 0.338 nan 8.370 nan 0.000 0.519 517 S N -1.441 114.145 115.700 -0.191 0.000 2.523 517 S HA 0.031 4.506 4.470 0.008 0.000 0.217 517 S C 0.559 174.979 174.600 -0.300 0.000 0.996 517 S CA -0.658 57.436 58.200 -0.178 0.000 0.921 517 S CB -0.318 62.832 63.200 -0.083 0.000 0.829 517 S HN 0.184 nan 8.310 nan 0.000 0.495 518 Y N 3.344 123.271 120.300 -0.622 0.000 2.465 518 Y HA 0.359 4.914 4.550 0.008 0.000 0.331 518 Y C -0.281 175.416 175.900 -0.338 0.000 1.102 518 Y CA -0.224 57.486 58.100 -0.650 0.000 1.358 518 Y CB 0.427 38.404 38.460 -0.805 0.000 1.213 518 Y HN 0.096 nan 8.280 nan 0.000 0.525 519 D N 5.686 125.670 120.400 -0.694 0.000 2.427 519 D HA 0.040 4.685 4.640 0.008 0.000 0.226 519 D C -0.022 175.984 176.300 -0.491 0.000 1.076 519 D CA -0.356 53.381 54.000 -0.439 0.000 0.849 519 D CB 0.783 41.366 40.800 -0.363 0.000 1.052 519 D HN 0.806 nan 8.370 nan 0.000 0.515 520 D N 2.121 122.410 120.400 -0.186 0.000 2.340 520 D HA -0.078 4.567 4.640 0.008 0.000 0.220 520 D C 0.239 176.548 176.300 0.014 0.000 1.039 520 D CA -0.062 53.925 54.000 -0.023 0.000 0.866 520 D CB 0.041 40.942 40.800 0.168 0.000 0.913 520 D HN 0.128 nan 8.370 nan 0.000 0.523 521 N N -0.163 118.537 118.700 -0.002 0.000 2.644 521 N HA 0.086 4.831 4.740 0.008 0.000 0.313 521 N C -1.786 173.760 175.510 0.059 0.000 1.863 521 N CA -0.587 52.504 53.050 0.070 0.000 0.918 521 N CB -0.204 38.332 38.487 0.082 0.000 1.320 521 N HN 0.061 nan 8.380 nan 0.000 0.490 522 Y N 0.151 120.299 120.300 -0.255 0.000 2.387 522 Y HA 0.615 5.170 4.550 0.008 0.000 0.330 522 Y C -0.682 174.831 175.900 -0.646 0.000 1.133 522 Y CA -0.847 56.944 58.100 -0.515 0.000 1.152 522 Y CB 1.243 39.236 38.460 -0.778 0.000 1.215 522 Y HN -0.073 nan 8.280 nan 0.000 0.466 523 V N 6.742 125.762 119.914 -1.491 0.000 2.531 523 V HA 0.400 4.525 4.120 0.008 0.000 0.301 523 V C -1.276 173.987 176.094 -1.385 0.000 1.034 523 V CA -0.724 60.890 62.300 -1.144 0.000 0.865 523 V CB 0.770 31.982 31.823 -1.018 0.000 0.995 523 V HN 0.841 nan 8.190 nan 0.000 0.424 524 W N 4.009 124.723 121.300 -0.976 0.000 2.237 524 W HA 0.464 5.129 4.660 0.008 0.000 0.335 524 W C -0.105 176.055 176.519 -0.599 0.000 1.230 524 W CA -0.292 56.576 57.345 -0.795 0.000 1.253 524 W CB 1.669 30.561 29.460 -0.947 0.000 1.129 524 W HN 0.608 nan 8.180 nan 0.000 0.590 525 Q N 2.553 122.355 119.800 0.004 0.000 2.401 525 Q HA 0.232 4.577 4.340 0.008 0.000 0.260 525 Q C 0.084 176.245 176.000 0.268 0.000 1.034 525 Q CA -0.244 55.619 55.803 0.100 0.000 0.737 525 Q CB 1.380 30.120 28.738 0.002 0.000 1.227 525 Q HN 0.461 nan 8.270 nan 0.000 0.488 526 R N 2.588 123.316 120.500 0.380 0.000 1.686 526 R HA 0.364 4.708 4.340 0.008 0.000 0.125 526 R C 0.703 177.088 176.300 0.141 0.000 2.019 526 R CA 0.334 56.602 56.100 0.279 0.000 1.817 526 R CB 0.225 30.642 30.300 0.195 0.000 1.257 526 R HN 0.474 nan 8.270 nan 0.000 0.504 527 K N -0.449 120.014 120.400 0.104 0.000 2.186 527 K HA 0.052 4.377 4.320 0.008 0.000 0.202 527 K C 0.271 176.870 176.600 -0.003 0.000 1.052 527 K CA 1.328 57.640 56.287 0.042 0.000 0.965 527 K CB 0.488 33.017 32.500 0.048 0.000 0.746 527 K HN 0.527 nan 8.250 nan 0.000 0.457 528 T N -2.608 111.979 114.554 0.055 0.000 2.716 528 T HA 0.452 4.807 4.350 0.008 0.000 0.286 528 T C -0.433 174.359 174.700 0.153 0.000 1.052 528 T CA -0.978 61.157 62.100 0.058 0.000 1.024 528 T CB 0.975 69.872 68.868 0.049 0.000 1.349 528 T HN -0.135 nan 8.240 nan 0.000 0.525 529 L N 2.086 123.372 121.223 0.105 0.000 2.326 529 L HA 0.606 4.951 4.340 0.008 0.000 0.278 529 L C -0.651 176.332 176.870 0.189 0.000 1.092 529 L CA -0.927 53.958 54.840 0.074 0.000 0.810 529 L CB 0.275 42.310 42.059 -0.041 0.000 1.153 529 L HN 0.832 nan 8.230 nan 0.000 0.439 530 Y N 0.978 121.291 120.300 0.022 0.000 2.615 530 Y HA 0.765 5.319 4.550 0.008 0.000 0.341 530 Y C -0.909 175.063 175.900 0.120 0.000 1.089 530 Y CA -1.482 56.647 58.100 0.048 0.000 1.049 530 Y CB 1.463 39.930 38.460 0.011 0.000 1.296 530 Y HN 0.348 nan 8.280 nan 0.000 0.470 531 R N 1.738 122.352 120.500 0.189 0.000 2.740 531 R HA 0.641 4.986 4.340 0.008 0.000 0.282 531 R C -1.404 175.021 176.300 0.208 0.000 0.969 531 R CA -1.143 55.077 56.100 0.199 0.000 0.918 531 R CB 2.316 32.709 30.300 0.155 0.000 1.175 531 R HN 0.828 nan 8.270 nan 0.000 0.464 532 M N 3.229 122.935 119.600 0.177 0.000 1.998 532 M HA 0.250 4.735 4.480 0.008 0.000 0.289 532 M C -1.994 174.375 176.300 0.114 0.000 0.886 532 M CA -1.863 53.434 55.300 -0.005 0.000 0.853 532 M CB 2.092 34.449 32.600 -0.405 0.000 1.462 532 M HN 0.174 nan 8.290 nan 0.000 0.375 533 P HA -0.132 nan 4.420 nan 0.000 0.218 533 P C 0.963 178.322 177.300 0.098 0.000 1.146 533 P CA 1.406 64.581 63.100 0.125 0.000 0.813 533 P CB 0.285 32.040 31.700 0.092 0.000 0.778 534 S N -1.177 114.551 115.700 0.047 0.000 2.414 534 S HA 0.019 4.494 4.470 0.008 0.000 0.227 534 S C 1.698 176.335 174.600 0.062 0.000 1.022 534 S CA 0.875 59.078 58.200 0.005 0.000 0.958 534 S CB -0.652 62.501 63.200 -0.077 0.000 0.797 534 S HN 0.163 nan 8.310 nan 0.000 0.493 535 L N 0.069 121.356 121.223 0.107 0.000 2.307 535 L HA 0.227 4.572 4.340 0.008 0.000 0.211 535 L C 1.083 178.172 176.870 0.365 0.000 1.099 535 L CA 0.404 55.371 54.840 0.212 0.000 0.816 535 L CB -0.014 42.109 42.059 0.107 0.000 0.952 535 L HN 0.114 nan 8.230 nan 0.000 0.455 536 S N 0.641 116.573 115.700 0.386 0.000 2.475 536 S HA 0.290 4.765 4.470 0.008 0.000 0.249 536 S C -0.604 174.117 174.600 0.203 0.000 1.298 536 S CA -0.555 57.772 58.200 0.212 0.000 1.125 536 S CB -0.293 63.039 63.200 0.219 0.000 1.054 536 S HN 0.278 nan 8.310 nan 0.000 0.484 537 N N 1.775 120.658 118.700 0.306 0.000 2.448 537 N HA 0.316 5.061 4.740 0.008 0.000 0.279 537 N C 0.775 176.425 175.510 0.234 0.000 1.025 537 N CA -0.339 52.852 53.050 0.235 0.000 0.898 537 N CB 1.734 40.330 38.487 0.181 0.000 1.303 537 N HN 0.266 nan 8.380 nan 0.000 0.495 538 S N 3.007 118.798 115.700 0.152 0.000 2.419 538 S HA -0.071 4.403 4.470 0.008 0.000 0.233 538 S C 1.328 175.973 174.600 0.075 0.000 1.016 538 S CA 1.365 59.633 58.200 0.114 0.000 0.974 538 S CB -0.000 63.247 63.200 0.078 0.000 0.786 538 S HN 0.608 nan 8.310 nan 0.000 0.492 539 K N 0.042 120.482 120.400 0.067 0.000 2.062 539 K HA -0.017 4.308 4.320 0.008 0.000 0.205 539 K C 2.374 178.996 176.600 0.036 0.000 1.051 539 K CA 1.371 57.687 56.287 0.048 0.000 0.941 539 K CB -0.459 32.073 32.500 0.053 0.000 0.719 539 K HN 0.394 nan 8.250 nan 0.000 0.440 540 C N 1.007 120.322 119.300 0.026 0.000 2.413 540 C HA -0.117 4.347 4.460 0.008 0.000 0.276 540 C C 2.558 177.478 174.990 -0.117 0.000 1.236 540 C CA 0.392 59.388 59.018 -0.036 0.000 1.735 540 C CB -0.739 26.956 27.740 -0.075 0.000 2.031 540 C HN 0.439 nan 8.230 nan 0.000 0.474 541 L N 1.266 122.410 121.223 -0.133 0.000 2.046 541 L HA -0.120 4.224 4.340 0.008 0.000 0.208 541 L C 2.464 179.291 176.870 -0.070 0.000 1.077 541 L CA 2.092 56.840 54.840 -0.153 0.000 0.747 541 L CB -0.972 41.095 42.059 0.012 0.000 0.896 541 L HN 0.446 nan 8.230 nan 0.000 0.432 542 E N -0.707 119.476 120.200 -0.028 0.000 2.047 542 E HA -0.230 4.125 4.350 0.008 0.000 0.191 542 E C 2.325 178.905 176.600 -0.033 0.000 0.987 542 E CA 1.235 57.615 56.400 -0.033 0.000 0.799 542 E CB -0.274 29.414 29.700 -0.021 0.000 0.752 542 E HN 0.544 nan 8.360 nan 0.000 0.449 543 L N 0.629 121.851 121.223 -0.003 0.000 1.990 543 L HA -0.248 4.097 4.340 0.008 0.000 0.213 543 L C 2.546 179.443 176.870 0.044 0.000 1.072 543 L CA 1.800 56.654 54.840 0.023 0.000 0.755 543 L CB -0.658 41.451 42.059 0.084 0.000 0.889 543 L HN 0.285 nan 8.230 nan 0.000 0.432 544 A N -0.130 122.715 122.820 0.040 0.000 1.917 544 A HA -0.284 4.040 4.320 0.008 0.000 0.219 544 A C 2.245 179.883 177.584 0.090 0.000 1.182 544 A CA 2.219 54.298 52.037 0.070 0.000 0.633 544 A CB -0.433 18.557 19.000 -0.016 0.000 0.819 544 A HN 0.496 nan 8.150 nan 0.000 0.448 545 K N -1.127 119.283 120.400 0.016 0.000 2.031 545 K HA -0.015 4.310 4.320 0.008 0.000 0.205 545 K C 1.822 178.441 176.600 0.031 0.000 1.049 545 K CA 1.096 57.389 56.287 0.010 0.000 0.939 545 K CB -0.356 32.109 32.500 -0.057 0.000 0.717 545 K HN 0.286 nan 8.250 nan 0.000 0.438 546 L N 1.819 123.009 121.223 -0.056 0.000 2.012 546 L HA -0.218 4.126 4.340 0.008 0.000 0.210 546 L C 2.051 178.953 176.870 0.054 0.000 1.073 546 L CA 1.851 56.616 54.840 -0.125 0.000 0.748 546 L CB -0.813 41.145 42.059 -0.168 0.000 0.891 546 L HN 0.207 nan 8.230 nan 0.000 0.431 547 D N -1.533 118.923 120.400 0.094 0.000 2.144 547 D HA -0.242 4.403 4.640 0.008 0.000 0.200 547 D C 2.162 178.571 176.300 0.182 0.000 0.978 547 D CA 0.724 54.813 54.000 0.148 0.000 0.833 547 D CB -0.057 40.854 40.800 0.186 0.000 0.961 547 D HN 0.205 nan 8.370 nan 0.000 0.470 548 F N 0.999 120.994 119.950 0.075 0.000 2.102 548 F HA -0.163 4.369 4.527 0.008 0.000 0.298 548 F C 1.986 177.840 175.800 0.090 0.000 1.105 548 F CA 1.301 59.341 58.000 0.067 0.000 1.239 548 F CB -0.351 38.664 39.000 0.025 0.000 0.991 548 F HN -0.052 nan 8.300 nan 0.000 0.474 549 N N 0.904 119.823 118.700 0.365 0.000 2.069 549 N HA -0.205 4.540 4.740 0.008 0.000 0.191 549 N C 2.109 177.745 175.510 0.210 0.000 1.031 549 N CA 1.940 55.181 53.050 0.318 0.000 0.852 549 N CB -0.666 38.056 38.487 0.392 0.000 1.018 549 N HN 0.350 nan 8.380 nan 0.000 0.423 550 I N 0.419 121.109 120.570 0.200 0.000 2.118 550 I HA -0.252 3.923 4.170 0.008 0.000 0.241 550 I C 2.000 178.131 176.117 0.024 0.000 1.070 550 I CA 1.057 62.435 61.300 0.130 0.000 1.327 550 I CB -0.344 37.733 38.000 0.129 0.000 1.034 550 I HN -0.055 nan 8.210 nan 0.000 0.405 551 V N 0.294 120.187 119.914 -0.036 0.000 2.427 551 V HA -0.289 3.835 4.120 0.008 0.000 0.248 551 V C 2.431 178.314 176.094 -0.352 0.000 1.051 551 V CA 1.796 63.978 62.300 -0.197 0.000 1.048 551 V CB -0.734 30.997 31.823 -0.153 0.000 0.666 551 V HN 0.514 nan 8.190 nan 0.000 0.456 552 Q N 0.149 119.847 119.800 -0.171 0.000 2.096 552 Q HA -0.212 4.133 4.340 0.008 0.000 0.204 552 Q C 2.389 178.446 176.000 0.096 0.000 0.982 552 Q CA 2.157 57.977 55.803 0.029 0.000 0.850 552 Q CB -0.109 28.723 28.738 0.155 0.000 0.901 552 Q HN 0.655 nan 8.270 nan 0.000 0.422 553 S N 0.965 116.698 115.700 0.056 0.000 2.370 553 S HA -0.144 4.331 4.470 0.008 0.000 0.226 553 S C 1.909 176.527 174.600 0.029 0.000 1.033 553 S CA 1.124 59.355 58.200 0.053 0.000 1.011 553 S CB -0.276 62.944 63.200 0.033 0.000 0.852 553 S HN 0.380 nan 8.310 nan 0.000 0.457 554 L N 0.492 121.696 121.223 -0.032 0.000 2.046 554 L HA -0.177 4.168 4.340 0.008 0.000 0.208 554 L C 2.348 179.260 176.870 0.071 0.000 1.077 554 L CA 1.652 56.476 54.840 -0.026 0.000 0.747 554 L CB -0.839 41.163 42.059 -0.095 0.000 0.896 554 L HN 0.464 nan 8.230 nan 0.000 0.432 555 H N -0.853 118.314 119.070 0.161 0.000 2.389 555 H HA -0.151 4.410 4.556 0.008 0.000 0.299 555 H C 2.425 177.751 175.328 -0.004 0.000 1.081 555 H CA 0.844 57.009 56.048 0.195 0.000 1.345 555 H CB 0.130 30.167 29.762 0.459 0.000 1.393 555 H HN 0.361 nan 8.280 nan 0.000 0.520 556 Q N 0.553 120.452 119.800 0.165 0.000 2.077 556 Q HA -0.212 4.133 4.340 0.008 0.000 0.206 556 Q C 2.143 178.139 176.000 -0.008 0.000 0.989 556 Q CA 1.606 57.444 55.803 0.058 0.000 0.853 556 Q CB 0.053 28.845 28.738 0.090 0.000 0.907 556 Q HN 0.342 nan 8.270 nan 0.000 0.418 557 E N 0.670 120.881 120.200 0.018 0.000 2.110 557 E HA -0.182 4.173 4.350 0.008 0.000 0.193 557 E C 1.632 178.222 176.600 -0.017 0.000 0.988 557 E CA 1.208 57.611 56.400 0.006 0.000 0.804 557 E CB 0.046 29.758 29.700 0.021 0.000 0.745 557 E HN 0.370 nan 8.360 nan 0.000 0.458 558 E N -0.246 119.940 120.200 -0.024 0.000 2.072 558 E HA -0.134 4.221 4.350 0.008 0.000 0.191 558 E C 2.184 178.653 176.600 -0.219 0.000 0.985 558 E CA 0.690 57.051 56.400 -0.064 0.000 0.801 558 E CB -0.122 29.599 29.700 0.035 0.000 0.750 558 E HN 0.212 nan 8.360 nan 0.000 0.452 559 L N 1.204 122.197 121.223 -0.382 0.000 1.994 559 L HA -0.234 4.110 4.340 0.008 0.000 0.208 559 L C 2.465 179.240 176.870 -0.159 0.000 1.071 559 L CA 1.409 56.007 54.840 -0.404 0.000 0.745 559 L CB -0.334 41.471 42.059 -0.423 0.000 0.892 559 L HN 0.046 nan 8.230 nan 0.000 0.431 560 K N -0.036 120.309 120.400 -0.092 0.000 2.034 560 K HA -0.239 4.086 4.320 0.008 0.000 0.214 560 K C 2.062 178.671 176.600 0.015 0.000 1.051 560 K CA 1.558 57.831 56.287 -0.023 0.000 0.931 560 K CB -0.409 32.087 32.500 -0.007 0.000 0.715 560 K HN 0.269 nan 8.250 nan 0.000 0.446 561 L N 0.712 121.942 121.223 0.012 0.000 2.083 561 L HA -0.204 4.141 4.340 0.008 0.000 0.209 561 L C 2.392 179.329 176.870 0.111 0.000 1.083 561 L CA 1.030 55.903 54.840 0.055 0.000 0.752 561 L CB -0.350 41.730 42.059 0.035 0.000 0.899 561 L HN 0.229 nan 8.230 nan 0.000 0.433 562 L N -1.108 120.157 121.223 0.070 0.000 2.131 562 L HA -0.137 4.208 4.340 0.008 0.000 0.206 562 L C 2.570 179.611 176.870 0.286 0.000 1.087 562 L CA 1.138 56.072 54.840 0.158 0.000 0.767 562 L CB -0.474 41.605 42.059 0.034 0.000 0.917 562 L HN 0.199 nan 8.230 nan 0.000 0.441 563 T N -0.967 113.679 114.554 0.152 0.000 2.777 563 T HA -0.202 4.153 4.350 0.008 0.000 0.266 563 T C 1.922 176.754 174.700 0.219 0.000 1.040 563 T CA 1.255 63.456 62.100 0.167 0.000 1.141 563 T CB -0.116 68.785 68.868 0.055 0.000 0.868 563 T HN 0.160 nan 8.240 nan 0.000 0.444 564 R N 0.363 120.969 120.500 0.177 0.000 2.080 564 R HA -0.148 4.197 4.340 0.008 0.000 0.236 564 R C 2.078 178.502 176.300 0.208 0.000 1.137 564 R CA 1.915 58.109 56.100 0.156 0.000 0.943 564 R CB -1.020 29.357 30.300 0.128 0.000 0.846 564 R HN 0.568 nan 8.270 nan 0.000 0.431 565 W N 0.122 121.484 121.300 0.102 0.000 2.321 565 W HA -0.235 4.430 4.660 0.007 0.000 0.306 565 W C 1.949 178.563 176.519 0.159 0.000 1.217 565 W CA 1.776 59.188 57.345 0.113 0.000 1.257 565 W CB -0.647 28.887 29.460 0.123 0.000 1.145 565 W HN 0.298 nan 8.180 nan 0.000 0.509 566 W N 1.750 123.022 121.300 -0.047 0.000 2.374 566 W HA -0.212 4.452 4.660 0.007 0.000 0.288 566 W C 1.812 178.177 176.519 -0.256 0.000 1.218 566 W CA 2.008 59.173 57.345 -0.300 0.000 1.245 566 W CB -0.245 29.212 29.460 -0.005 0.000 1.126 566 W HN -0.020 nan 8.180 nan 0.000 0.545 567 K N 0.295 120.670 120.400 -0.041 0.000 1.991 567 K HA -0.166 4.159 4.320 0.008 0.000 0.207 567 K C 1.901 178.380 176.600 -0.202 0.000 1.045 567 K CA 1.873 58.093 56.287 -0.112 0.000 0.937 567 K CB -0.459 32.041 32.500 0.001 0.000 0.720 567 K HN 0.063 nan 8.250 nan 0.000 0.438 568 E N 0.746 120.854 120.200 -0.153 0.000 2.072 568 E HA -0.157 4.197 4.350 0.008 0.000 0.191 568 E C 1.983 178.442 176.600 -0.235 0.000 0.985 568 E CA 1.430 57.744 56.400 -0.143 0.000 0.801 568 E CB -0.115 29.549 29.700 -0.059 0.000 0.750 568 E HN 0.293 nan 8.360 nan 0.000 0.452 569 S N -0.010 115.446 115.700 -0.406 0.000 2.488 569 S HA -0.127 4.347 4.470 0.008 0.000 0.246 569 S C 1.810 176.166 174.600 -0.406 0.000 0.992 569 S CA 0.937 58.845 58.200 -0.487 0.000 0.963 569 S CB -0.540 62.079 63.200 -0.968 0.000 0.754 569 S HN 0.480 nan 8.310 nan 0.000 0.519 570 G N 0.597 109.155 108.800 -0.403 0.000 2.184 570 G HA2 -0.271 3.693 3.960 0.008 0.000 0.264 570 G HA3 -0.271 3.693 3.960 0.008 0.000 0.264 570 G C 0.645 175.281 174.900 -0.439 0.000 0.975 570 G CA 0.514 45.414 45.100 -0.333 0.000 0.642 570 G HN 0.450 nan 8.290 nan 0.000 0.536 571 M N 0.665 119.843 119.600 -0.704 0.000 2.700 571 M HA 0.232 4.717 4.480 0.008 0.000 0.249 571 M C 2.663 178.395 176.300 -0.946 0.000 1.082 571 M CA 0.950 55.707 55.300 -0.905 0.000 1.077 571 M CB -1.318 30.421 32.600 -1.435 0.000 1.477 571 M HN 0.648 nan 8.290 nan 0.000 0.529 572 A N 0.067 122.448 122.820 -0.731 0.000 1.958 572 A HA -0.171 4.154 4.320 0.008 0.000 0.221 572 A C 1.260 178.683 177.584 -0.268 0.000 1.178 572 A CA 2.079 53.864 52.037 -0.420 0.000 0.642 572 A CB -0.326 18.515 19.000 -0.264 0.000 0.816 572 A HN 0.475 nan 8.150 nan 0.000 0.453 577 T N -1.361 113.429 114.554 0.393 0.000 0.541 577 T HA -0.342 4.013 4.350 0.008 0.000 0.774 577 T C 1.227 175.889 174.700 -0.063 0.000 0.992 577 T CA 0.677 62.910 62.100 0.222 0.000 4.077 577 T CB -0.087 68.945 68.868 0.273 0.000 2.303 577 T HN 0.648 nan 8.240 nan 0.000 0.398 578 R N 0.721 121.121 120.500 -0.166 0.000 2.148 578 R HA -0.118 4.227 4.340 0.008 0.000 0.227 578 R C 2.223 178.367 176.300 -0.260 0.000 1.103 578 R CA 1.711 57.655 56.100 -0.260 0.000 0.983 578 R CB -0.331 29.802 30.300 -0.278 0.000 0.874 578 R HN 0.748 nan 8.270 nan 0.000 0.451 579 H N -0.783 118.278 119.070 -0.014 0.000 2.456 579 H HA -0.093 4.467 4.556 0.008 0.000 0.296 579 H C 1.830 177.147 175.328 -0.018 0.000 1.079 579 H CA 1.147 57.196 56.048 0.001 0.000 1.322 579 H CB 0.076 29.855 29.762 0.028 0.000 1.388 579 H HN 0.079 nan 8.280 nan 0.000 0.538 580 R N 1.272 121.785 120.500 0.021 0.000 2.156 580 R HA -0.031 4.314 4.340 0.008 0.000 0.207 580 R C 2.464 178.666 176.300 -0.163 0.000 1.040 580 R CA 0.733 56.792 56.100 -0.067 0.000 1.013 580 R CB -0.523 29.723 30.300 -0.089 0.000 0.931 580 R HN 0.244 nan 8.270 nan 0.000 0.465 581 V N -1.215 118.531 119.914 -0.281 0.000 2.548 581 V HA 0.072 4.197 4.120 0.008 0.000 0.249 581 V C 1.893 177.981 176.094 -0.009 0.000 1.055 581 V CA 1.692 63.871 62.300 -0.201 0.000 1.065 581 V CB -0.615 31.069 31.823 -0.233 0.000 0.681 581 V HN 0.213 nan 8.190 nan 0.000 0.462 582 A N 0.456 123.274 122.820 -0.003 0.000 1.969 582 A HA -0.117 4.208 4.320 0.008 0.000 0.218 582 A C 2.100 179.827 177.584 0.237 0.000 1.169 582 A CA 1.639 53.733 52.037 0.095 0.000 0.635 582 A CB -0.520 18.510 19.000 0.050 0.000 0.810 582 A HN 0.697 nan 8.150 nan 0.000 0.445 583 E N -0.279 120.026 120.200 0.176 0.000 2.106 583 E HA -0.094 4.261 4.350 0.008 0.000 0.192 583 E C 1.940 178.717 176.600 0.293 0.000 0.984 583 E CA 1.160 57.704 56.400 0.240 0.000 0.806 583 E CB -0.244 29.558 29.700 0.170 0.000 0.750 583 E HN 0.399 nan 8.360 nan 0.000 0.458 584 V N 0.943 120.974 119.914 0.195 0.000 2.307 584 V HA -0.276 3.848 4.120 0.008 0.000 0.245 584 V C 2.069 178.384 176.094 0.369 0.000 1.045 584 V CA 1.848 64.273 62.300 0.207 0.000 1.024 584 V CB -0.613 31.244 31.823 0.056 0.000 0.651 584 V HN 0.278 nan 8.190 nan 0.000 0.449 585 Y N 0.554 120.977 120.300 0.205 0.000 2.053 585 Y HA -0.358 4.197 4.550 0.008 0.000 0.277 585 Y C 2.333 178.371 175.900 0.231 0.000 1.159 585 Y CA 2.104 60.313 58.100 0.182 0.000 1.125 585 Y CB -0.762 37.703 38.460 0.008 0.000 0.969 585 Y HN 0.250 nan 8.280 nan 0.000 0.492 586 F N 0.613 120.682 119.950 0.199 0.000 2.085 586 F HA -0.331 4.201 4.527 0.008 0.000 0.299 586 F C 2.410 178.269 175.800 0.099 0.000 1.096 586 F CA 2.361 60.512 58.000 0.253 0.000 1.227 586 F CB -0.835 38.391 39.000 0.377 0.000 0.983 586 F HN 0.033 nan 8.300 nan 0.000 0.482 587 S N -0.207 115.598 115.700 0.176 0.000 2.469 587 S HA -0.185 4.290 4.470 0.008 0.000 0.238 587 S C 2.154 176.659 174.600 -0.159 0.000 0.998 587 S CA 1.019 59.248 58.200 0.050 0.000 0.957 587 S CB -0.727 62.612 63.200 0.232 0.000 0.764 587 S HN 0.664 nan 8.310 nan 0.000 0.514 588 S N 1.751 117.310 115.700 -0.234 0.000 2.419 588 S HA -0.075 4.400 4.470 0.008 0.000 0.235 588 S C 1.799 176.061 174.600 -0.563 0.000 1.019 588 S CA 1.253 59.056 58.200 -0.661 0.000 0.982 588 S CB -0.688 62.243 63.200 -0.449 0.000 0.789 588 S HN 0.932 nan 8.310 nan 0.000 0.490 589 A N 0.040 122.610 122.820 -0.418 0.000 1.691 589 A HA -0.241 4.083 4.320 0.008 0.000 0.227 589 A C 1.095 178.598 177.584 -0.135 0.000 0.423 589 A CA 1.880 53.719 52.037 -0.330 0.000 1.102 589 A CB -2.921 15.856 19.000 -0.372 0.000 1.455 589 A HN 0.756 nan 8.150 nan 0.000 0.714 590 T N 0.967 115.439 114.554 -0.136 0.000 2.750 590 T HA 0.424 4.779 4.350 0.008 0.000 0.286 590 T C 0.734 175.500 174.700 0.109 0.000 0.911 590 T CA 0.783 62.900 62.100 0.029 0.000 1.130 590 T CB -0.334 68.607 68.868 0.122 0.000 0.873 590 T HN 0.952 nan 8.240 nan 0.000 0.536 591 F N 0.425 120.419 119.950 0.073 0.000 2.717 591 F HA 0.501 5.032 4.527 0.008 0.000 0.295 591 F C 0.506 176.465 175.800 0.267 0.000 1.117 591 F CA -0.939 57.133 58.000 0.120 0.000 1.361 591 F CB -0.288 38.756 39.000 0.074 0.000 1.112 591 F HN 0.231 nan 8.300 nan 0.000 0.594 592 E N 3.333 123.209 120.200 -0.541 0.000 2.529 592 E HA 0.009 4.363 4.350 0.008 0.000 0.259 592 E C -1.663 174.829 176.600 -0.180 0.000 0.966 592 E CA -0.943 55.179 56.400 -0.464 0.000 0.937 592 E CB 0.003 29.398 29.700 -0.508 0.000 0.923 592 E HN 0.081 nan 8.360 nan 0.000 0.468 593 P HA -0.233 nan 4.420 nan 0.000 0.217 593 P C 0.287 177.489 177.300 -0.164 0.000 1.151 593 P CA 1.356 64.403 63.100 -0.089 0.000 0.849 593 P CB 0.208 31.853 31.700 -0.092 0.000 0.787 594 E N -2.019 117.957 120.200 -0.373 0.000 2.333 594 E HA -0.162 4.193 4.350 0.008 0.000 0.198 594 E C 0.736 177.118 176.600 -0.364 0.000 1.007 594 E CA 0.928 57.059 56.400 -0.448 0.000 0.845 594 E CB -0.876 28.409 29.700 -0.691 0.000 0.766 594 E HN 0.541 nan 8.360 nan 0.000 0.507 595 Y N -0.328 119.947 120.300 -0.041 0.000 2.708 595 Y HA 0.229 4.784 4.550 0.009 0.000 0.287 595 Y C 1.961 177.856 175.900 -0.008 0.000 1.145 595 Y CA -0.472 57.598 58.100 -0.050 0.000 1.249 595 Y CB 0.495 38.910 38.460 -0.075 0.000 1.152 595 Y HN 0.009 nan 8.280 nan 0.000 0.532 596 S N 1.216 116.987 115.700 0.119 0.000 2.348 596 S HA -0.267 4.208 4.470 0.008 0.000 0.221 596 S C 2.380 177.043 174.600 0.104 0.000 1.033 596 S CA 1.596 59.873 58.200 0.130 0.000 1.010 596 S CB -0.219 63.037 63.200 0.092 0.000 0.891 596 S HN 0.573 nan 8.310 nan 0.000 0.442 597 A N 0.327 123.184 122.820 0.062 0.000 1.978 597 A HA -0.060 4.265 4.320 0.008 0.000 0.220 597 A C 2.370 179.966 177.584 0.021 0.000 1.170 597 A CA 2.266 54.322 52.037 0.032 0.000 0.636 597 A CB -1.511 17.495 19.000 0.011 0.000 0.810 597 A HN 0.613 nan 8.150 nan 0.000 0.448 598 T N -0.665 113.892 114.554 0.006 0.000 2.777 598 T HA -0.103 4.251 4.350 0.008 0.000 0.266 598 T C 2.083 176.780 174.700 -0.006 0.000 1.040 598 T CA 1.440 63.483 62.100 -0.096 0.000 1.141 598 T CB -0.190 68.518 68.868 -0.267 0.000 0.868 598 T HN 0.502 nan 8.240 nan 0.000 0.444 599 R N 0.178 120.733 120.500 0.093 0.000 2.092 599 R HA 0.106 4.451 4.340 0.008 0.000 0.231 599 R C 2.378 178.848 176.300 0.282 0.000 1.119 599 R CA 0.956 57.175 56.100 0.198 0.000 0.970 599 R CB -0.333 30.080 30.300 0.188 0.000 0.864 599 R HN 0.413 nan 8.270 nan 0.000 0.440 600 I N 0.169 120.852 120.570 0.187 0.000 2.286 600 I HA -0.189 3.986 4.170 0.008 0.000 0.245 600 I C 2.542 178.674 176.117 0.026 0.000 1.104 600 I CA 1.030 62.396 61.300 0.110 0.000 1.397 600 I CB -0.346 37.677 38.000 0.039 0.000 1.072 600 I HN 0.147 nan 8.210 nan 0.000 0.417 601 A N 0.813 123.653 122.820 0.034 0.000 1.898 601 A HA -0.247 4.078 4.320 0.008 0.000 0.216 601 A C 2.253 179.891 177.584 0.089 0.000 1.181 601 A CA 1.314 53.355 52.037 0.007 0.000 0.620 601 A CB -0.982 18.029 19.000 0.019 0.000 0.819 601 A HN 0.460 nan 8.150 nan 0.000 0.442 602 F N 1.603 121.583 119.950 0.049 0.000 2.069 602 F HA -0.214 4.318 4.527 0.008 0.000 0.298 602 F C 2.438 178.309 175.800 0.119 0.000 1.113 602 F CA 2.498 60.580 58.000 0.136 0.000 1.214 602 F CB -0.629 38.524 39.000 0.254 0.000 0.978 602 F HN 0.223 nan 8.300 nan 0.000 0.474 603 T N 0.671 115.320 114.554 0.158 0.000 2.746 603 T HA -0.197 4.158 4.350 0.008 0.000 0.267 603 T C 1.837 176.490 174.700 -0.079 0.000 1.039 603 T CA 1.841 63.970 62.100 0.048 0.000 1.142 603 T CB -0.301 68.712 68.868 0.242 0.000 0.866 603 T HN 0.281 nan 8.240 nan 0.000 0.444 604 K N 0.682 120.967 120.400 -0.193 0.000 2.026 604 K HA 0.042 4.367 4.320 0.008 0.000 0.208 604 K C 2.268 178.854 176.600 -0.023 0.000 1.048 604 K CA 1.180 57.228 56.287 -0.398 0.000 0.929 604 K CB -0.368 31.580 32.500 -0.920 0.000 0.713 604 K HN 0.294 nan 8.250 nan 0.000 0.439 605 I N 0.856 121.427 120.570 0.002 0.000 2.226 605 I HA -0.222 3.953 4.170 0.008 0.000 0.245 605 I C 2.534 178.681 176.117 0.051 0.000 1.100 605 I CA 1.445 62.845 61.300 0.167 0.000 1.374 605 I CB -0.699 37.430 38.000 0.214 0.000 1.057 605 I HN 0.317 nan 8.210 nan 0.000 0.413 606 G N 0.055 108.743 108.800 -0.187 0.000 2.446 606 G HA2 -0.259 3.705 3.960 0.008 0.000 0.217 606 G HA3 -0.259 3.705 3.960 0.008 0.000 0.217 606 G C 1.723 176.578 174.900 -0.075 0.000 1.168 606 G CA 1.070 46.017 45.100 -0.255 0.000 0.771 606 G HN 0.417 nan 8.290 nan 0.000 0.551 607 C N 0.264 119.573 119.300 0.014 0.000 2.413 607 C HA 0.019 4.483 4.460 0.008 0.000 0.276 607 C C 2.939 178.051 174.990 0.202 0.000 1.248 607 C CA 0.661 59.754 59.018 0.125 0.000 1.742 607 C CB -1.142 26.762 27.740 0.274 0.000 2.017 607 C HN 0.435 nan 8.230 nan 0.000 0.481 608 L N 0.047 121.384 121.223 0.189 0.000 2.046 608 L HA -0.234 4.111 4.340 0.008 0.000 0.208 608 L C 2.804 179.400 176.870 -0.455 0.000 1.077 608 L CA 1.565 56.339 54.840 -0.109 0.000 0.747 608 L CB -0.766 41.232 42.059 -0.102 0.000 0.896 608 L HN 0.457 nan 8.230 nan 0.000 0.432 609 Q N -0.640 119.067 119.800 -0.156 0.000 2.124 609 Q HA -0.185 4.159 4.340 0.008 0.000 0.202 609 Q C 2.341 178.428 176.000 0.145 0.000 0.977 609 Q CA 1.473 57.320 55.803 0.073 0.000 0.850 609 Q CB -0.116 28.674 28.738 0.087 0.000 0.901 609 Q HN 0.361 nan 8.270 nan 0.000 0.429 610 V N 1.057 121.008 119.914 0.062 0.000 2.392 610 V HA -0.276 3.848 4.120 0.008 0.000 0.249 610 V C 2.136 178.296 176.094 0.110 0.000 1.059 610 V CA 1.494 63.832 62.300 0.063 0.000 1.051 610 V CB -0.467 31.356 31.823 0.000 0.000 0.658 610 V HN 0.386 nan 8.190 nan 0.000 0.455 611 L N -1.084 120.207 121.223 0.114 0.000 2.005 611 L HA -0.143 4.202 4.340 0.008 0.000 0.207 611 L C 2.405 179.421 176.870 0.243 0.000 1.072 611 L CA 1.857 56.798 54.840 0.168 0.000 0.744 611 L CB -0.322 41.817 42.059 0.134 0.000 0.895 611 L HN 0.257 nan 8.230 nan 0.000 0.433 612 F N -0.092 119.971 119.950 0.188 0.000 2.161 612 F HA -0.320 4.213 4.527 0.010 0.000 0.300 612 F C 2.297 178.053 175.800 -0.074 0.000 1.089 612 F CA 1.098 59.166 58.000 0.113 0.000 1.282 612 F CB -0.238 38.953 39.000 0.319 0.000 1.010 612 F HN 0.314 nan 8.300 nan 0.000 0.485 613 D N 0.362 120.876 120.400 0.191 0.000 2.103 613 D HA -0.180 4.465 4.640 0.008 0.000 0.199 613 D C 1.615 177.853 176.300 -0.103 0.000 0.978 613 D CA 1.387 55.348 54.000 -0.064 0.000 0.829 613 D CB -0.145 40.739 40.800 0.140 0.000 0.981 613 D HN -0.018 nan 8.370 nan 0.000 0.464 614 D N -0.443 119.988 120.400 0.053 0.000 2.182 614 D HA -0.159 4.486 4.640 0.008 0.000 0.201 614 D C 1.895 178.277 176.300 0.137 0.000 0.986 614 D CA 0.599 54.658 54.000 0.099 0.000 0.847 614 D CB -0.258 40.722 40.800 0.299 0.000 0.942 614 D HN 0.341 nan 8.370 nan 0.000 0.467 615 M N -0.216 119.477 119.600 0.154 0.000 2.200 615 M HA -0.083 4.402 4.480 0.008 0.000 0.265 615 M C 1.843 178.090 176.300 -0.089 0.000 1.066 615 M CA 1.379 56.751 55.300 0.120 0.000 1.127 615 M CB 0.179 32.802 32.600 0.038 0.000 1.379 615 M HN 0.011 nan 8.290 nan 0.000 0.420 616 A N 0.400 123.038 122.820 -0.303 0.000 2.016 616 A HA -0.116 4.209 4.320 0.008 0.000 0.217 616 A C 1.242 178.638 177.584 -0.314 0.000 1.162 616 A CA 1.713 53.461 52.037 -0.482 0.000 0.662 616 A CB -0.484 17.735 19.000 -1.302 0.000 0.812 616 A HN 0.756 nan 8.150 nan 0.000 0.450 617 D N -2.600 117.650 120.400 -0.250 0.000 2.503 617 D HA 0.291 4.935 4.640 0.008 0.000 0.218 617 D C 0.825 177.027 176.300 -0.164 0.000 1.183 617 D CA -0.037 53.873 54.000 -0.151 0.000 0.827 617 D CB 0.126 40.872 40.800 -0.090 0.000 1.034 617 D HN 0.413 nan 8.370 nan 0.000 0.510 618 I N -1.440 118.985 120.570 -0.242 0.000 3.620 618 I HA 0.170 4.345 4.170 0.008 0.000 0.255 618 I C 0.837 176.712 176.117 -0.404 0.000 1.124 618 I CA -0.140 60.895 61.300 -0.441 0.000 1.526 618 I CB 0.140 37.637 38.000 -0.838 0.000 1.681 618 I HN -0.153 nan 8.210 nan 0.000 0.420 619 F N 1.949 121.892 119.950 -0.012 0.000 2.262 619 F HA 0.318 4.850 4.527 0.008 0.000 0.292 619 F C 1.549 177.343 175.800 -0.010 0.000 1.081 619 F CA 0.056 58.056 58.000 -0.001 0.000 1.355 619 F CB -0.547 38.461 39.000 0.014 0.000 1.069 619 F HN -0.106 nan 8.300 nan 0.000 0.506 620 A N 0.617 123.519 122.820 0.137 0.000 2.371 620 A HA 0.447 4.772 4.320 0.008 0.000 0.257 620 A C 0.570 178.174 177.584 0.034 0.000 1.089 620 A CA -0.053 52.026 52.037 0.069 0.000 0.794 620 A CB -0.258 18.753 19.000 0.018 0.000 1.029 620 A HN 0.288 nan 8.150 nan 0.000 0.488 621 T N 0.168 114.742 114.554 0.034 0.000 2.849 621 T HA 0.320 4.675 4.350 0.008 0.000 0.284 621 T C 1.270 175.977 174.700 0.012 0.000 1.004 621 T CA -0.376 61.738 62.100 0.022 0.000 1.021 621 T CB 0.516 69.398 68.868 0.025 0.000 1.013 621 T HN 0.543 nan 8.240 nan 0.000 0.527 622 L N 0.177 121.407 121.223 0.011 0.000 2.043 622 L HA -0.149 4.196 4.340 0.008 0.000 0.212 622 L C 2.202 179.076 176.870 0.008 0.000 1.075 622 L CA 1.947 56.791 54.840 0.007 0.000 0.752 622 L CB -0.474 41.593 42.059 0.012 0.000 0.891 622 L HN 0.751 nan 8.230 nan 0.000 0.432 623 D N -0.254 120.152 120.400 0.009 0.000 2.097 623 D HA -0.195 4.450 4.640 0.008 0.000 0.197 623 D C 2.054 178.357 176.300 0.005 0.000 0.984 623 D CA 1.292 55.295 54.000 0.004 0.000 0.826 623 D CB -0.063 40.739 40.800 0.004 0.000 0.973 623 D HN 0.451 nan 8.370 nan 0.000 0.460 624 E N 0.526 120.733 120.200 0.013 0.000 2.118 624 E HA -0.146 4.209 4.350 0.008 0.000 0.195 624 E C 2.277 178.905 176.600 0.047 0.000 0.992 624 E CA 0.312 56.727 56.400 0.024 0.000 0.804 624 E CB -0.037 29.684 29.700 0.035 0.000 0.741 624 E HN 0.240 nan 8.360 nan 0.000 0.458 625 L N 1.068 122.309 121.223 0.029 0.000 2.005 625 L HA -0.203 4.142 4.340 0.008 0.000 0.207 625 L C 2.225 179.132 176.870 0.061 0.000 1.072 625 L CA 1.478 56.337 54.840 0.032 0.000 0.744 625 L CB -0.127 41.932 42.059 -0.001 0.000 0.895 625 L HN 0.071 nan 8.230 nan 0.000 0.433 626 K N -0.680 119.738 120.400 0.030 0.000 2.044 626 K HA -0.235 4.090 4.320 0.008 0.000 0.210 626 K C 2.241 178.841 176.600 0.000 0.000 1.049 626 K CA 1.810 58.108 56.287 0.018 0.000 0.927 626 K CB -0.346 32.155 32.500 0.002 0.000 0.713 626 K HN 0.245 nan 8.250 nan 0.000 0.443 627 S N 0.474 116.165 115.700 -0.016 0.000 2.370 627 S HA -0.188 4.287 4.470 0.008 0.000 0.226 627 S C 1.789 176.326 174.600 -0.104 0.000 1.033 627 S CA 1.079 59.232 58.200 -0.078 0.000 1.011 627 S CB -0.337 62.801 63.200 -0.103 0.000 0.852 627 S HN 0.320 nan 8.310 nan 0.000 0.457 628 F N 2.209 122.045 119.950 -0.190 0.000 2.095 628 F HA -0.100 4.431 4.527 0.006 0.000 0.298 628 F C 2.858 178.459 175.800 -0.332 0.000 1.104 628 F CA 2.217 60.070 58.000 -0.245 0.000 1.232 628 F CB -0.970 37.889 39.000 -0.234 0.000 0.987 628 F HN 0.420 nan 8.300 nan 0.000 0.475 629 T N -2.182 112.348 114.554 -0.040 0.000 2.995 629 T HA -0.152 4.202 4.350 0.008 0.000 0.269 629 T C 1.797 176.455 174.700 -0.069 0.000 1.091 629 T CA 1.366 63.385 62.100 -0.135 0.000 1.128 629 T CB -0.359 68.545 68.868 0.061 0.000 0.891 629 T HN 0.305 nan 8.240 nan 0.000 0.492 630 E N 1.426 121.586 120.200 -0.066 0.000 2.072 630 E HA 0.076 4.431 4.350 0.008 0.000 0.191 630 E C 2.358 178.910 176.600 -0.080 0.000 0.985 630 E CA 1.564 57.930 56.400 -0.056 0.000 0.801 630 E CB -1.158 28.498 29.700 -0.074 0.000 0.750 630 E HN 0.593 nan 8.360 nan 0.000 0.452 631 G N -0.093 108.598 108.800 -0.183 0.000 2.442 631 G HA2 -0.223 3.742 3.960 0.008 0.000 0.219 631 G HA3 -0.223 3.742 3.960 0.008 0.000 0.219 631 G C 1.667 176.617 174.900 0.083 0.000 1.141 631 G CA 1.103 46.081 45.100 -0.203 0.000 0.763 631 G HN 0.265 nan 8.290 nan 0.000 0.554 632 V N 0.680 120.586 119.914 -0.013 0.000 2.379 632 V HA -0.076 4.049 4.120 0.008 0.000 0.245 632 V C 2.607 178.896 176.094 0.326 0.000 1.044 632 V CA 2.073 64.412 62.300 0.065 0.000 1.036 632 V CB -0.321 31.388 31.823 -0.190 0.000 0.664 632 V HN 0.462 nan 8.190 nan 0.000 0.453 633 K N 0.284 120.804 120.400 0.201 0.000 2.147 633 K HA -0.171 4.153 4.320 0.008 0.000 0.205 633 K C 2.252 178.985 176.600 0.222 0.000 1.049 633 K CA 1.468 57.882 56.287 0.211 0.000 0.936 633 K CB -0.062 32.511 32.500 0.122 0.000 0.722 633 K HN 0.372 nan 8.250 nan 0.000 0.446 634 R N -0.948 119.663 120.500 0.186 0.000 2.200 634 R HA -0.072 4.273 4.340 0.008 0.000 0.208 634 R C 0.161 176.657 176.300 0.327 0.000 1.033 634 R CA 0.490 56.695 56.100 0.175 0.000 1.000 634 R CB 0.015 30.353 30.300 0.063 0.000 0.906 634 R HN 0.388 nan 8.270 nan 0.000 0.462 635 W N 2.967 124.365 121.300 0.164 0.000 5.963 635 W HA -0.261 4.402 4.660 0.005 0.000 0.400 635 W C -1.317 175.325 176.519 0.205 0.000 1.530 635 W CA 1.462 58.983 57.345 0.292 0.000 1.004 635 W CB -1.350 28.273 29.460 0.271 0.000 2.706 635 W HN 0.370 nan 8.180 nan 0.000 1.495 636 D N -1.874 118.481 120.400 -0.077 0.000 2.921 636 D HA 0.441 5.086 4.640 0.008 0.000 0.329 636 D C 0.561 176.513 176.300 -0.580 0.000 1.293 636 D CA 0.361 54.115 54.000 -0.408 0.000 0.964 636 D CB 0.298 41.037 40.800 -0.101 0.000 1.435 636 D HN -0.155 nan 8.370 nan 0.000 0.548 637 T N -3.029 111.221 114.554 -0.507 0.000 3.266 637 T HA 0.248 4.602 4.350 0.008 0.000 0.278 637 T C 1.108 175.598 174.700 -0.350 0.000 1.010 637 T CA 0.369 62.171 62.100 -0.497 0.000 0.909 637 T CB -0.668 67.979 68.868 -0.369 0.000 1.122 637 T HN 0.416 nan 8.240 nan 0.000 0.536 638 S N 1.430 116.965 115.700 -0.275 0.000 2.402 638 S HA 0.105 4.580 4.470 0.008 0.000 0.229 638 S C 1.435 175.935 174.600 -0.166 0.000 1.021 638 S CA 0.284 58.391 58.200 -0.155 0.000 0.974 638 S CB -0.607 62.535 63.200 -0.097 0.000 0.800 638 S HN 0.566 nan 8.310 nan 0.000 0.484 639 L N 0.894 121.896 121.223 -0.368 0.000 2.872 639 L HA 0.402 4.747 4.340 0.008 0.000 0.245 639 L C 1.449 177.917 176.870 -0.672 0.000 1.211 639 L CA -0.107 54.407 54.840 -0.543 0.000 1.013 639 L CB -0.090 41.693 42.059 -0.459 0.000 1.326 639 L HN 0.268 nan 8.230 nan 0.000 0.525 640 L N 0.402 121.302 121.223 -0.539 0.000 2.187 640 L HA -0.232 4.113 4.340 0.008 0.000 0.213 640 L C 2.824 179.509 176.870 -0.309 0.000 1.100 640 L CA 1.244 55.803 54.840 -0.468 0.000 0.765 640 L CB -0.486 41.372 42.059 -0.334 0.000 0.904 640 L HN 0.611 nan 8.230 nan 0.000 0.437 641 H N -0.796 118.163 119.070 -0.186 0.000 2.457 641 H HA -0.109 4.452 4.556 0.008 0.000 0.294 641 H C 1.357 176.624 175.328 -0.102 0.000 1.064 641 H CA 0.998 56.972 56.048 -0.122 0.000 1.330 641 H CB -0.301 29.400 29.762 -0.101 0.000 1.395 641 H HN 0.480 nan 8.280 nan 0.000 0.541 642 E N 1.414 121.303 120.200 -0.519 0.000 2.418 642 E HA 0.067 4.422 4.350 0.008 0.000 0.197 642 E C 0.925 177.442 176.600 -0.139 0.000 1.026 642 E CA 0.503 56.739 56.400 -0.273 0.000 0.862 642 E CB 0.147 29.635 29.700 -0.352 0.000 0.799 642 E HN 0.653 nan 8.360 nan 0.000 0.518 643 I N -2.388 118.098 120.570 -0.140 0.000 2.693 643 I HA 0.483 4.658 4.170 0.008 0.000 0.303 643 I C -2.740 173.365 176.117 -0.020 0.000 1.025 643 I CA -3.281 57.987 61.300 -0.054 0.000 1.086 643 I CB 1.508 39.495 38.000 -0.021 0.000 1.268 643 I HN -0.380 nan 8.210 nan 0.000 0.440 644 P HA 0.004 nan 4.420 nan 0.000 0.271 644 P C 0.359 177.666 177.300 0.012 0.000 1.233 644 P CA 0.098 63.205 63.100 0.012 0.000 0.795 644 P CB 0.612 32.325 31.700 0.021 0.000 0.936 645 E N 0.615 120.817 120.200 0.004 0.000 2.058 645 E HA -0.216 4.139 4.350 0.008 0.000 0.194 645 E C 1.714 178.321 176.600 0.013 0.000 0.997 645 E CA 2.026 58.427 56.400 0.001 0.000 0.801 645 E CB -1.064 28.631 29.700 -0.009 0.000 0.746 645 E HN 0.594 nan 8.360 nan 0.000 0.450 646 C N -0.334 118.969 119.300 0.005 0.000 2.425 646 C HA -0.001 4.464 4.460 0.008 0.000 0.277 646 C C 2.565 177.595 174.990 0.067 0.000 1.280 646 C CA 0.722 59.741 59.018 0.003 0.000 1.744 646 C CB -1.106 26.604 27.740 -0.051 0.000 1.989 646 C HN 0.351 nan 8.230 nan 0.000 0.491 647 M N 0.644 120.308 119.600 0.106 0.000 2.349 647 M HA -0.090 4.395 4.480 0.008 0.000 0.266 647 M C 2.608 179.088 176.300 0.301 0.000 1.076 647 M CA 1.288 56.731 55.300 0.240 0.000 1.126 647 M CB -0.482 32.266 32.600 0.247 0.000 1.392 647 M HN 0.508 nan 8.290 nan 0.000 0.440 648 Q N -0.348 119.537 119.800 0.141 0.000 2.084 648 Q HA -0.134 4.211 4.340 0.008 0.000 0.202 648 Q C 1.987 178.074 176.000 0.145 0.000 0.978 648 Q CA 1.918 57.769 55.803 0.081 0.000 0.844 648 Q CB -0.345 28.394 28.738 0.002 0.000 0.898 648 Q HN 0.494 nan 8.270 nan 0.000 0.426 649 T N 0.548 115.174 114.554 0.120 0.000 2.708 649 T HA -0.180 4.175 4.350 0.008 0.000 0.266 649 T C 2.145 176.958 174.700 0.187 0.000 1.037 649 T CA 1.289 63.452 62.100 0.105 0.000 1.146 649 T CB -0.505 68.381 68.868 0.031 0.000 0.865 649 T HN 0.371 nan 8.240 nan 0.000 0.435 650 C N 0.910 120.369 119.300 0.265 0.000 2.413 650 C HA -0.070 4.395 4.460 0.008 0.000 0.277 650 C C 2.325 177.650 174.990 0.558 0.000 1.228 650 C CA 0.208 59.469 59.018 0.405 0.000 1.731 650 C CB -1.498 26.554 27.740 0.520 0.000 2.042 650 C HN 0.548 nan 8.230 nan 0.000 0.468 651 F N 1.813 122.001 119.950 0.396 0.000 2.126 651 F HA -0.168 4.363 4.527 0.006 0.000 0.299 651 F C 2.366 178.336 175.800 0.283 0.000 1.096 651 F CA 1.766 59.898 58.000 0.219 0.000 1.255 651 F CB -0.346 38.492 39.000 -0.269 0.000 0.997 651 F HN 0.208 nan 8.300 nan 0.000 0.479 652 K N -0.494 120.168 120.400 0.438 0.000 2.062 652 K HA -0.089 4.236 4.320 0.008 0.000 0.205 652 K C 2.036 178.782 176.600 0.244 0.000 1.051 652 K CA 1.419 57.895 56.287 0.314 0.000 0.941 652 K CB -0.513 32.099 32.500 0.188 0.000 0.719 652 K HN 0.150 nan 8.250 nan 0.000 0.440 653 V N 0.529 120.579 119.914 0.228 0.000 2.287 653 V HA -0.251 3.874 4.120 0.008 0.000 0.248 653 V C 1.964 178.217 176.094 0.264 0.000 1.053 653 V CA 1.881 64.300 62.300 0.198 0.000 1.027 653 V CB -0.534 31.369 31.823 0.134 0.000 0.646 653 V HN 0.496 nan 8.190 nan 0.000 0.447 654 W N 0.259 121.644 121.300 0.141 0.000 2.354 654 W HA -0.256 4.410 4.660 0.011 0.000 0.315 654 W C 2.315 178.763 176.519 -0.118 0.000 1.206 654 W CA 1.819 59.205 57.345 0.068 0.000 1.290 654 W CB -0.601 28.952 29.460 0.156 0.000 1.152 654 W HN 0.275 nan 8.180 nan 0.000 0.489 655 F N 1.531 121.227 119.950 -0.422 0.000 2.186 655 F HA -0.154 4.378 4.527 0.008 0.000 0.299 655 F C 2.633 178.135 175.800 -0.496 0.000 1.090 655 F CA 2.475 59.989 58.000 -0.809 0.000 1.307 655 F CB -0.528 38.231 39.000 -0.402 0.000 1.019 655 F HN -0.152 nan 8.300 nan 0.000 0.489 656 K N 0.260 120.563 120.400 -0.163 0.000 2.026 656 K HA -0.232 4.093 4.320 0.008 0.000 0.208 656 K C 2.111 178.588 176.600 -0.204 0.000 1.048 656 K CA 1.687 57.891 56.287 -0.138 0.000 0.929 656 K CB -0.466 32.047 32.500 0.022 0.000 0.713 656 K HN 0.344 nan 8.250 nan 0.000 0.439 657 L N 1.069 122.193 121.223 -0.165 0.000 2.042 657 L HA -0.191 4.154 4.340 0.008 0.000 0.210 657 L C 2.146 178.842 176.870 -0.290 0.000 1.076 657 L CA 1.602 56.357 54.840 -0.143 0.000 0.749 657 L CB -0.316 41.727 42.059 -0.025 0.000 0.893 657 L HN 0.262 nan 8.230 nan 0.000 0.432 658 M N -0.599 118.656 119.600 -0.574 0.000 2.108 658 M HA -0.236 4.249 4.480 0.008 0.000 0.261 658 M C 2.237 178.342 176.300 -0.325 0.000 1.066 658 M CA 1.916 56.897 55.300 -0.531 0.000 1.107 658 M CB -1.374 30.641 32.600 -0.975 0.000 1.356 658 M HN 0.501 nan 8.290 nan 0.000 0.406 659 E N 0.753 120.701 120.200 -0.421 0.000 2.031 659 E HA -0.210 4.145 4.350 0.008 0.000 0.193 659 E C 1.775 178.286 176.600 -0.147 0.000 0.994 659 E CA 1.451 57.692 56.400 -0.265 0.000 0.800 659 E CB 0.027 29.557 29.700 -0.284 0.000 0.752 659 E HN 0.577 nan 8.360 nan 0.000 0.447 660 E N 0.084 120.203 120.200 -0.135 0.000 2.058 660 E HA -0.187 4.167 4.350 0.008 0.000 0.194 660 E C 2.291 178.850 176.600 -0.069 0.000 0.997 660 E CA 1.529 57.880 56.400 -0.080 0.000 0.801 660 E CB -0.022 29.641 29.700 -0.061 0.000 0.746 660 E HN 0.162 nan 8.360 nan 0.000 0.450 661 V N 1.829 121.696 119.914 -0.079 0.000 2.295 661 V HA -0.283 3.842 4.120 0.008 0.000 0.246 661 V C 1.825 177.899 176.094 -0.032 0.000 1.049 661 V CA 1.989 64.261 62.300 -0.047 0.000 1.024 661 V CB -0.636 31.172 31.823 -0.026 0.000 0.648 661 V HN 0.297 nan 8.190 nan 0.000 0.447 662 N N 0.360 119.037 118.700 -0.037 0.000 2.166 662 N HA -0.184 4.561 4.740 0.008 0.000 0.186 662 N C 1.643 177.134 175.510 -0.032 0.000 1.019 662 N CA 1.296 54.330 53.050 -0.026 0.000 0.856 662 N CB -0.193 38.279 38.487 -0.026 0.000 0.993 662 N HN 0.484 nan 8.380 nan 0.000 0.426 663 N N 1.379 120.056 118.700 -0.039 0.000 2.084 663 N HA -0.128 4.616 4.740 0.008 0.000 0.190 663 N C 1.026 176.521 175.510 -0.025 0.000 1.030 663 N CA 1.140 54.171 53.050 -0.031 0.000 0.849 663 N CB -0.466 38.001 38.487 -0.032 0.000 1.012 663 N HN 0.218 nan 8.380 nan 0.000 0.423 664 D N 0.407 120.791 120.400 -0.027 0.000 2.123 664 D HA -0.082 4.562 4.640 0.008 0.000 0.196 664 D C 2.065 178.352 176.300 -0.021 0.000 0.992 664 D CA 0.456 54.442 54.000 -0.022 0.000 0.833 664 D CB -0.352 40.434 40.800 -0.023 0.000 0.954 664 D HN -0.000 nan 8.370 nan 0.000 0.455 665 V N 0.447 120.348 119.914 -0.022 0.000 2.332 665 V HA -0.217 3.908 4.120 0.008 0.000 0.248 665 V C 2.587 178.669 176.094 -0.020 0.000 1.055 665 V CA 1.047 63.334 62.300 -0.022 0.000 1.038 665 V CB -0.403 31.410 31.823 -0.017 0.000 0.651 665 V HN 0.086 nan 8.190 nan 0.000 0.450 666 V N -0.450 119.452 119.914 -0.019 0.000 2.407 666 V HA -0.290 3.835 4.120 0.008 0.000 0.248 666 V C 2.417 178.502 176.094 -0.016 0.000 1.055 666 V CA 2.061 64.351 62.300 -0.017 0.000 1.049 666 V CB -0.669 31.143 31.823 -0.018 0.000 0.662 666 V HN 0.542 nan 8.190 nan 0.000 0.455 667 K N -0.477 119.913 120.400 -0.016 0.000 2.057 667 K HA -0.127 4.198 4.320 0.008 0.000 0.207 667 K C 2.018 178.609 176.600 -0.015 0.000 1.049 667 K CA 1.455 57.733 56.287 -0.015 0.000 0.931 667 K CB -0.289 32.203 32.500 -0.014 0.000 0.714 667 K HN 0.331 nan 8.250 nan 0.000 0.440 668 V N 0.986 120.890 119.914 -0.017 0.000 2.407 668 V HA -0.152 3.973 4.120 0.008 0.000 0.245 668 V C 2.058 178.140 176.094 -0.020 0.000 1.041 668 V CA 1.416 63.705 62.300 -0.018 0.000 1.040 668 V CB -0.195 31.615 31.823 -0.020 0.000 0.671 668 V HN 0.285 nan 8.190 nan 0.000 0.455 669 Q N -0.310 119.477 119.800 -0.022 0.000 2.398 669 Q HA 0.150 4.495 4.340 0.008 0.000 0.204 669 Q C 1.930 177.920 176.000 -0.017 0.000 0.932 669 Q CA 0.958 56.747 55.803 -0.023 0.000 0.916 669 Q CB 0.302 29.025 28.738 -0.025 0.000 1.024 669 Q HN 0.757 nan 8.270 nan 0.000 0.504 670 G N 2.046 110.837 108.800 -0.015 0.000 2.179 670 G HA2 -0.264 3.701 3.960 0.008 0.000 0.260 670 G HA3 -0.264 3.701 3.960 0.008 0.000 0.260 670 G C 0.239 175.133 174.900 -0.010 0.000 0.977 670 G CA 0.628 45.721 45.100 -0.012 0.000 0.641 670 G HN 0.363 nan 8.290 nan 0.000 0.533 671 R N -0.010 120.485 120.500 -0.009 0.000 2.741 671 R HA 0.483 4.828 4.340 0.008 0.000 0.276 671 R C -1.580 174.715 176.300 -0.007 0.000 1.028 671 R CA -0.224 55.871 56.100 -0.008 0.000 0.865 671 R CB -0.192 30.105 30.300 -0.004 0.000 1.268 671 R HN 0.094 nan 8.270 nan 0.000 0.475 672 D N 0.660 121.051 120.400 -0.014 0.000 2.488 672 D HA 0.108 4.753 4.640 0.008 0.000 0.238 672 D C 0.463 176.757 176.300 -0.011 0.000 1.138 672 D CA 0.334 54.319 54.000 -0.024 0.000 0.873 672 D CB 0.606 41.382 40.800 -0.040 0.000 1.183 672 D HN 0.400 nan 8.370 nan 0.000 0.458 673 M N 3.923 123.518 119.600 -0.010 0.000 2.340 673 M HA 0.067 4.552 4.480 0.008 0.000 0.345 673 M C 1.095 177.373 176.300 -0.036 0.000 1.008 673 M CA -0.298 55.029 55.300 0.044 0.000 0.987 673 M CB -0.194 32.448 32.600 0.071 0.000 1.598 673 M HN 0.452 nan 8.290 nan 0.000 0.569 674 L N 1.909 123.063 121.223 -0.114 0.000 2.051 674 L HA -0.147 4.198 4.340 0.008 0.000 0.214 674 L C 2.340 179.049 176.870 -0.268 0.000 1.076 674 L CA 2.546 57.251 54.840 -0.225 0.000 0.758 674 L CB -0.597 41.308 42.059 -0.258 0.000 0.890 674 L HN 0.333 nan 8.230 nan 0.000 0.433 675 A N -1.767 120.906 122.820 -0.246 0.000 1.933 675 A HA -0.220 4.104 4.320 0.008 0.000 0.218 675 A C 2.162 179.610 177.584 -0.227 0.000 1.175 675 A CA 1.642 53.521 52.037 -0.263 0.000 0.628 675 A CB -0.862 17.964 19.000 -0.290 0.000 0.814 675 A HN 0.688 nan 8.150 nan 0.000 0.444 676 H N -0.357 118.653 119.070 -0.100 0.000 2.357 676 H HA 0.007 4.567 4.556 0.007 0.000 0.301 676 H C 2.099 177.376 175.328 -0.086 0.000 1.082 676 H CA 1.638 57.634 56.048 -0.087 0.000 1.342 676 H CB -0.289 29.414 29.762 -0.097 0.000 1.389 676 H HN 0.497 nan 8.280 nan 0.000 0.511 677 I N 0.629 121.219 120.570 0.033 0.000 2.394 677 I HA -0.202 3.972 4.170 0.008 0.000 0.251 677 I C 2.484 178.680 176.117 0.132 0.000 1.136 677 I CA 0.879 62.214 61.300 0.058 0.000 1.425 677 I CB -0.128 37.899 38.000 0.044 0.000 1.079 677 I HN 0.085 nan 8.210 nan 0.000 0.425 678 R N 0.838 121.288 120.500 -0.083 0.000 2.148 678 R HA -0.129 4.216 4.340 0.008 0.000 0.227 678 R C 2.189 178.629 176.300 0.234 0.000 1.103 678 R CA 1.015 57.107 56.100 -0.013 0.000 0.983 678 R CB -0.185 29.958 30.300 -0.263 0.000 0.874 678 R HN 0.356 nan 8.270 nan 0.000 0.451 679 K N 0.132 120.609 120.400 0.129 0.000 2.002 679 K HA -0.106 4.219 4.320 0.008 0.000 0.209 679 K C -0.855 175.823 176.600 0.129 0.000 1.048 679 K CA 1.382 57.742 56.287 0.121 0.000 0.930 679 K CB -0.828 31.719 32.500 0.079 0.000 0.714 679 K HN 0.122 nan 8.250 nan 0.000 0.438 680 P HA -0.152 nan 4.420 nan 0.000 0.218 680 P C 0.537 177.847 177.300 0.018 0.000 1.149 680 P CA 1.089 64.178 63.100 -0.018 0.000 0.817 680 P CB -0.054 31.595 31.700 -0.085 0.000 0.785 681 W N 0.444 121.925 121.300 0.301 0.000 2.407 681 W HA -0.050 4.614 4.660 0.006 0.000 0.305 681 W C 2.439 179.240 176.519 0.471 0.000 1.196 681 W CA 0.862 58.492 57.345 0.475 0.000 1.311 681 W CB -0.624 29.273 29.460 0.728 0.000 1.135 681 W HN -0.001 nan 8.180 nan 0.000 0.514 682 E N 0.230 120.767 120.200 0.562 0.000 2.051 682 E HA -0.239 4.116 4.350 0.008 0.000 0.192 682 E C 2.185 178.926 176.600 0.236 0.000 0.991 682 E CA 1.262 57.890 56.400 0.380 0.000 0.799 682 E CB -0.627 29.234 29.700 0.269 0.000 0.748 682 E HN 0.231 nan 8.360 nan 0.000 0.449 683 L N 0.425 121.729 121.223 0.135 0.000 2.079 683 L HA -0.227 4.118 4.340 0.008 0.000 0.210 683 L C 2.501 179.346 176.870 -0.042 0.000 1.081 683 L CA 1.504 56.342 54.840 -0.003 0.000 0.752 683 L CB -0.263 41.719 42.059 -0.128 0.000 0.896 683 L HN 0.267 nan 8.230 nan 0.000 0.433 684 Y N -0.721 119.483 120.300 -0.160 0.000 2.200 684 Y HA -0.271 4.285 4.550 0.011 0.000 0.290 684 Y C 2.111 177.728 175.900 -0.472 0.000 1.137 684 Y CA 1.647 59.523 58.100 -0.374 0.000 1.163 684 Y CB -0.319 37.889 38.460 -0.421 0.000 0.988 684 Y HN 0.034 nan 8.280 nan 0.000 0.518 685 F N 0.796 120.630 119.950 -0.192 0.000 2.234 685 F HA -0.132 4.398 4.527 0.004 0.000 0.296 685 F C 2.122 177.842 175.800 -0.132 0.000 1.089 685 F CA 1.227 59.115 58.000 -0.186 0.000 1.343 685 F CB -0.639 38.382 39.000 0.036 0.000 1.040 685 F HN 0.086 nan 8.300 nan 0.000 0.498 686 N N -0.291 118.455 118.700 0.077 0.000 2.104 686 N HA -0.194 4.551 4.740 0.008 0.000 0.190 686 N C 1.952 177.385 175.510 -0.128 0.000 1.024 686 N CA 1.583 54.628 53.050 -0.010 0.000 0.853 686 N CB -1.009 37.477 38.487 -0.001 0.000 1.008 686 N HN 0.247 nan 8.380 nan 0.000 0.424 687 C N 0.040 119.203 119.300 -0.228 0.000 2.435 687 C HA -0.058 4.406 4.460 0.008 0.000 0.279 687 C C 2.472 177.258 174.990 -0.340 0.000 1.321 687 C CA -0.035 58.781 59.018 -0.336 0.000 1.752 687 C CB -1.321 26.183 27.740 -0.394 0.000 1.959 687 C HN 0.481 nan 8.230 nan 0.000 0.500 688 Y N 0.674 120.745 120.300 -0.380 0.000 2.114 688 Y HA -0.245 4.307 4.550 0.005 0.000 0.284 688 Y C 2.673 178.427 175.900 -0.243 0.000 1.143 688 Y CA 1.457 59.345 58.100 -0.354 0.000 1.135 688 Y CB -0.338 37.901 38.460 -0.369 0.000 0.980 688 Y HN 0.299 nan 8.280 nan 0.000 0.499 689 V N -0.862 119.050 119.914 -0.003 0.000 2.515 689 V HA -0.265 3.860 4.120 0.008 0.000 0.250 689 V C 1.925 177.934 176.094 -0.142 0.000 1.058 689 V CA 2.009 64.282 62.300 -0.046 0.000 1.064 689 V CB -0.657 31.156 31.823 -0.018 0.000 0.675 689 V HN 0.343 nan 8.190 nan 0.000 0.461 690 Q N 1.080 120.731 119.800 -0.248 0.000 2.079 690 Q HA -0.178 4.167 4.340 0.008 0.000 0.200 690 Q C 2.111 177.773 176.000 -0.563 0.000 0.974 690 Q CA 2.402 57.920 55.803 -0.475 0.000 0.840 690 Q CB -0.545 27.843 28.738 -0.583 0.000 0.898 690 Q HN 0.795 nan 8.270 nan 0.000 0.430 691 E N -0.490 119.479 120.200 -0.385 0.000 2.065 691 E HA -0.238 4.117 4.350 0.008 0.000 0.201 691 E C 2.043 178.669 176.600 0.042 0.000 1.016 691 E CA 1.266 57.585 56.400 -0.136 0.000 0.818 691 E CB -0.069 29.535 29.700 -0.160 0.000 0.749 691 E HN 0.221 nan 8.360 nan 0.000 0.453 692 R N 0.577 121.064 120.500 -0.023 0.000 2.115 692 R HA -0.067 4.277 4.340 0.008 0.000 0.226 692 R C 2.097 178.427 176.300 0.050 0.000 1.100 692 R CA 0.770 56.887 56.100 0.028 0.000 0.980 692 R CB -0.325 29.970 30.300 -0.008 0.000 0.875 692 R HN 0.144 nan 8.270 nan 0.000 0.445 693 E N -0.170 120.018 120.200 -0.019 0.000 2.077 693 E HA -0.153 4.201 4.350 0.008 0.000 0.193 693 E C 1.613 178.316 176.600 0.171 0.000 0.989 693 E CA 1.031 57.436 56.400 0.008 0.000 0.800 693 E CB -0.152 29.483 29.700 -0.109 0.000 0.746 693 E HN 0.228 nan 8.360 nan 0.000 0.452 694 W N 0.208 121.587 121.300 0.133 0.000 2.355 694 W HA -0.112 4.534 4.660 -0.024 0.000 0.309 694 W C 2.167 178.791 176.519 0.173 0.000 1.206 694 W CA 0.733 58.201 57.345 0.206 0.000 1.284 694 W CB -1.426 28.207 29.460 0.287 0.000 1.145 694 W HN 0.221 nan 8.180 nan 0.000 0.502 695 L N 1.120 122.568 121.223 0.374 0.000 2.012 695 L HA -0.212 4.132 4.340 0.008 0.000 0.210 695 L C 2.362 179.338 176.870 0.175 0.000 1.073 695 L CA 2.638 57.620 54.840 0.238 0.000 0.748 695 L CB -1.281 40.888 42.059 0.183 0.000 0.891 695 L HN 0.102 nan 8.230 nan 0.000 0.431 696 E N -0.606 119.685 120.200 0.151 0.000 2.118 696 E HA -0.249 4.106 4.350 0.008 0.000 0.195 696 E C 1.929 178.603 176.600 0.124 0.000 0.992 696 E CA 1.288 57.755 56.400 0.112 0.000 0.804 696 E CB -0.223 29.528 29.700 0.085 0.000 0.741 696 E HN 0.611 nan 8.360 nan 0.000 0.458 697 A N -0.023 122.900 122.820 0.172 0.000 2.119 697 A HA 0.184 4.508 4.320 0.008 0.000 0.216 697 A C 1.862 179.552 177.584 0.177 0.000 1.152 697 A CA 1.015 53.155 52.037 0.171 0.000 0.708 697 A CB -0.533 18.591 19.000 0.208 0.000 0.805 697 A HN 0.545 nan 8.150 nan 0.000 0.460 698 G N -2.281 106.629 108.800 0.183 0.000 2.160 698 G HA2 -0.325 3.640 3.960 0.008 0.000 0.251 698 G HA3 -0.325 3.640 3.960 0.008 0.000 0.251 698 G C -0.004 174.988 174.900 0.153 0.000 1.008 698 G CA 0.443 45.627 45.100 0.141 0.000 0.724 698 G HN 0.870 nan 8.290 nan 0.000 0.514 699 Y N 1.048 121.386 120.300 0.063 0.000 2.316 699 Y HA 0.588 5.171 4.550 0.055 0.000 0.331 699 Y C 0.236 176.064 175.900 -0.121 0.000 1.083 699 Y CA -1.566 56.516 58.100 -0.030 0.000 1.206 699 Y CB 0.528 38.967 38.460 -0.036 0.000 1.195 699 Y HN 0.109 nan 8.280 nan 0.000 0.497 700 I N 9.557 129.657 120.570 -0.783 0.000 2.328 700 I HA 0.284 4.459 4.170 0.008 0.000 0.287 700 I C -2.357 173.069 176.117 -1.152 0.000 1.012 700 I CA -2.524 58.346 61.300 -0.717 0.000 1.195 700 I CB 0.870 38.629 38.000 -0.402 0.000 1.350 700 I HN 0.509 nan 8.210 nan 0.000 0.464 701 P HA 0.178 nan 4.420 nan 0.000 0.274 701 P C 0.180 177.244 177.300 -0.393 0.000 1.256 701 P CA -0.209 62.400 63.100 -0.819 0.000 0.795 701 P CB 0.335 31.547 31.700 -0.812 0.000 1.038 702 T N -2.329 112.122 114.554 -0.172 0.000 2.802 702 T HA 0.066 4.421 4.350 0.008 0.000 0.305 702 T C 0.963 175.700 174.700 0.060 0.000 1.053 702 T CA -0.128 61.946 62.100 -0.043 0.000 1.058 702 T CB -0.230 68.653 68.868 0.025 0.000 0.988 702 T HN 0.212 nan 8.240 nan 0.000 0.539 703 F N 0.711 120.642 119.950 -0.031 0.000 2.091 703 F HA -0.089 4.443 4.527 0.009 0.000 0.299 703 F C 2.561 178.462 175.800 0.169 0.000 1.103 703 F CA 2.300 60.339 58.000 0.063 0.000 1.228 703 F CB -0.278 38.775 39.000 0.088 0.000 0.984 703 F HN 0.920 nan 8.300 nan 0.000 0.477 704 E N -0.090 120.264 120.200 0.256 0.000 2.047 704 E HA -0.281 4.073 4.350 0.008 0.000 0.191 704 E C 2.272 178.959 176.600 0.145 0.000 0.987 704 E CA 1.324 57.833 56.400 0.182 0.000 0.799 704 E CB -0.331 29.476 29.700 0.179 0.000 0.752 704 E HN 0.611 nan 8.360 nan 0.000 0.449 705 E N -0.401 119.890 120.200 0.152 0.000 2.070 705 E HA -0.273 4.082 4.350 0.008 0.000 0.197 705 E C 2.001 178.766 176.600 0.276 0.000 1.004 705 E CA 1.536 58.055 56.400 0.198 0.000 0.805 705 E CB -0.360 29.427 29.700 0.145 0.000 0.744 705 E HN 0.405 nan 8.360 nan 0.000 0.451 706 Y N 1.013 121.336 120.300 0.038 0.000 2.081 706 Y HA -0.261 4.292 4.550 0.005 0.000 0.280 706 Y C 1.998 178.006 175.900 0.181 0.000 1.163 706 Y CA 1.987 60.137 58.100 0.083 0.000 1.135 706 Y CB -0.246 38.097 38.460 -0.196 0.000 0.970 706 Y HN 0.049 nan 8.280 nan 0.000 0.498 707 L N 0.532 121.720 121.223 -0.057 0.000 2.131 707 L HA -0.247 4.098 4.340 0.008 0.000 0.210 707 L C 2.645 179.511 176.870 -0.007 0.000 1.092 707 L CA 1.751 56.516 54.840 -0.124 0.000 0.759 707 L CB -0.617 41.386 42.059 -0.093 0.000 0.903 707 L HN 0.250 nan 8.230 nan 0.000 0.435 708 K N -0.392 120.059 120.400 0.086 0.000 2.074 708 K HA -0.193 4.131 4.320 0.008 0.000 0.209 708 K C 1.871 178.515 176.600 0.074 0.000 1.048 708 K CA 1.998 58.351 56.287 0.110 0.000 0.926 708 K CB 0.037 32.633 32.500 0.159 0.000 0.713 708 K HN 0.266 nan 8.250 nan 0.000 0.444 709 T N -0.822 113.787 114.554 0.093 0.000 2.953 709 T HA -0.004 4.351 4.350 0.008 0.000 0.247 709 T C 1.470 176.076 174.700 -0.158 0.000 1.029 709 T CA 0.784 62.853 62.100 -0.052 0.000 1.144 709 T CB -0.277 68.522 68.868 -0.114 0.000 0.870 709 T HN 0.229 nan 8.240 nan 0.000 0.446 710 Y N 1.339 121.477 120.300 -0.269 0.000 2.457 710 Y HA 0.206 4.759 4.550 0.004 0.000 0.292 710 Y C 2.595 178.372 175.900 -0.205 0.000 1.125 710 Y CA 0.401 58.307 58.100 -0.324 0.000 1.254 710 Y CB -0.217 37.804 38.460 -0.732 0.000 1.012 710 Y HN 0.197 nan 8.280 nan 0.000 0.555 711 A N -0.248 122.552 122.820 -0.034 0.000 2.067 711 A HA -0.092 4.233 4.320 0.008 0.000 0.219 711 A C 1.979 179.556 177.584 -0.011 0.000 1.158 711 A CA 1.361 53.395 52.037 -0.006 0.000 0.661 711 A CB -0.707 18.296 19.000 0.005 0.000 0.801 711 A HN 0.522 nan 8.150 nan 0.000 0.452 712 I N -0.549 119.994 120.570 -0.045 0.000 2.628 712 I HA -0.111 4.064 4.170 0.008 0.000 0.255 712 I C 2.661 178.717 176.117 -0.103 0.000 1.119 712 I CA 1.064 62.316 61.300 -0.081 0.000 1.448 712 I CB -0.158 37.762 38.000 -0.134 0.000 1.133 712 I HN 0.400 nan 8.210 nan 0.000 0.438 713 S N 0.533 116.113 115.700 -0.200 0.000 2.465 713 S HA -0.137 4.338 4.470 0.008 0.000 0.241 713 S C 1.995 176.553 174.600 -0.070 0.000 1.000 713 S CA 1.003 58.999 58.200 -0.340 0.000 0.964 713 S CB -0.742 62.169 63.200 -0.480 0.000 0.763 713 S HN 0.294 nan 8.310 nan 0.000 0.512 714 V N 1.511 121.461 119.914 0.059 0.000 2.913 714 V HA 0.199 4.324 4.120 0.008 0.000 0.260 714 V C 1.636 177.904 176.094 0.290 0.000 1.098 714 V CA 1.426 63.847 62.300 0.202 0.000 1.121 714 V CB -0.886 31.087 31.823 0.250 0.000 0.714 714 V HN 0.970 nan 8.190 nan 0.000 0.487 715 G N -0.697 108.205 108.800 0.172 0.000 2.130 715 G HA2 -0.231 3.734 3.960 0.008 0.000 0.216 715 G HA3 -0.231 3.734 3.960 0.008 0.000 0.216 715 G C 0.460 175.332 174.900 -0.046 0.000 0.999 715 G CA 0.357 45.477 45.100 0.033 0.000 0.686 715 G HN 0.492 nan 8.290 nan 0.000 0.515 716 L N 1.006 122.117 121.223 -0.186 0.000 2.141 716 L HA 0.290 4.635 4.340 0.008 0.000 0.209 716 L C 2.568 179.353 176.870 -0.142 0.000 1.094 716 L CA 3.196 57.730 54.840 -0.509 0.000 0.763 716 L CB -0.743 40.673 42.059 -1.071 0.000 0.908 716 L HN 0.348 nan 8.230 nan 0.000 0.437 717 G N -0.145 108.663 108.800 0.014 0.000 2.484 717 G HA2 -0.190 3.775 3.960 0.008 0.000 0.215 717 G HA3 -0.190 3.775 3.960 0.008 0.000 0.215 717 G C -0.673 174.250 174.900 0.039 0.000 1.219 717 G CA 0.878 46.096 45.100 0.198 0.000 0.791 717 G HN 0.362 nan 8.290 nan 0.000 0.550 718 P HA -0.024 nan 4.420 nan 0.000 0.218 718 P C 2.057 179.197 177.300 -0.267 0.000 1.149 718 P CA 1.434 64.073 63.100 -0.768 0.000 0.817 718 P CB -0.227 30.425 31.700 -1.746 0.000 0.785 719 C N -3.048 116.189 119.300 -0.104 0.000 2.576 719 C HA 0.216 4.681 4.460 0.008 0.000 0.267 719 C C 2.079 177.306 174.990 0.396 0.000 1.364 719 C CA 0.793 59.880 59.018 0.115 0.000 1.723 719 C CB -1.973 25.802 27.740 0.059 0.000 1.778 719 C HN 0.267 nan 8.230 nan 0.000 0.572 720 T N -2.247 112.507 114.554 0.334 0.000 3.019 720 T HA 0.097 4.452 4.350 0.008 0.000 0.247 720 T C 1.427 176.285 174.700 0.264 0.000 0.992 720 T CA 0.545 62.914 62.100 0.449 0.000 1.036 720 T CB -0.482 68.690 68.868 0.507 0.000 1.063 720 T HN 0.302 nan 8.240 nan 0.000 0.476 721 L N 1.788 123.083 121.223 0.121 0.000 1.976 721 L HA 0.074 4.419 4.340 0.008 0.000 0.209 721 L C 2.660 179.487 176.870 -0.072 0.000 1.071 721 L CA 1.956 56.679 54.840 -0.195 0.000 0.746 721 L CB -1.107 40.650 42.059 -0.503 0.000 0.890 721 L HN 0.276 nan 8.230 nan 0.000 0.432 722 Q N -0.518 119.297 119.800 0.024 0.000 2.061 722 Q HA -0.181 4.164 4.340 0.008 0.000 0.204 722 Q C -0.263 175.729 176.000 -0.013 0.000 0.984 722 Q CA 2.375 58.204 55.803 0.044 0.000 0.846 722 Q CB -1.192 27.634 28.738 0.146 0.000 0.902 722 Q HN 0.449 nan 8.270 nan 0.000 0.421 723 P HA -0.176 nan 4.420 nan 0.000 0.215 723 P C 1.341 178.442 177.300 -0.332 0.000 1.157 723 P CA 1.245 64.248 63.100 -0.161 0.000 0.863 723 P CB -0.293 31.326 31.700 -0.135 0.000 0.787 724 I N -3.948 116.448 120.570 -0.290 0.000 2.454 724 I HA -0.141 4.034 4.170 0.008 0.000 0.254 724 I C 1.702 177.715 176.117 -0.174 0.000 1.156 724 I CA 1.542 62.682 61.300 -0.267 0.000 1.433 724 I CB -1.105 36.838 38.000 -0.095 0.000 1.082 724 I HN -0.151 nan 8.210 nan 0.000 0.432 725 L N 0.641 121.786 121.223 -0.130 0.000 2.610 725 L HA 0.097 4.442 4.340 0.008 0.000 0.232 725 L C 1.737 178.559 176.870 -0.080 0.000 1.149 725 L CA 0.514 55.296 54.840 -0.097 0.000 0.872 725 L CB -0.081 41.930 42.059 -0.079 0.000 0.992 725 L HN 0.376 nan 8.230 nan 0.000 0.447 726 L N -1.687 119.477 121.223 -0.099 0.000 2.858 726 L HA 0.144 4.488 4.340 0.008 0.000 0.251 726 L C 2.012 178.856 176.870 -0.044 0.000 1.149 726 L CA -0.117 54.683 54.840 -0.065 0.000 0.955 726 L CB 0.221 42.244 42.059 -0.061 0.000 1.289 726 L HN 0.241 nan 8.230 nan 0.000 0.542 727 M N -0.455 119.097 119.600 -0.080 0.000 2.229 727 M HA 0.003 4.488 4.480 0.008 0.000 0.264 727 M C 1.693 178.074 176.300 0.135 0.000 1.063 727 M CA 1.782 57.090 55.300 0.013 0.000 1.114 727 M CB -0.074 32.389 32.600 -0.227 0.000 1.387 727 M HN 0.457 nan 8.290 nan 0.000 0.420 728 G N -0.465 108.359 108.800 0.040 0.000 2.617 728 G HA2 -0.143 3.822 3.960 0.008 0.000 0.197 728 G HA3 -0.143 3.822 3.960 0.008 0.000 0.197 728 G C -0.074 174.833 174.900 0.013 0.000 1.017 728 G CA -0.580 44.542 45.100 0.036 0.000 0.713 728 G HN 0.406 nan 8.290 nan 0.000 0.481 729 E N 0.716 120.921 120.200 0.009 0.000 2.392 729 E HA 0.434 4.788 4.350 0.008 0.000 0.264 729 E C 0.010 176.592 176.600 -0.031 0.000 1.024 729 E CA -0.524 55.870 56.400 -0.011 0.000 0.903 729 E CB 1.393 31.082 29.700 -0.019 0.000 0.963 729 E HN 0.293 nan 8.360 nan 0.000 0.432 730 L N 4.241 125.445 121.223 -0.031 0.000 2.410 730 L HA 0.104 4.449 4.340 0.008 0.000 0.273 730 L C -0.998 175.840 176.870 -0.053 0.000 1.144 730 L CA 0.158 54.975 54.840 -0.039 0.000 0.863 730 L CB 0.866 42.906 42.059 -0.032 0.000 1.140 730 L HN 0.252 nan 8.230 nan 0.000 0.463 731 V N 6.342 126.215 119.914 -0.068 0.000 2.293 731 V HA 0.335 4.460 4.120 0.008 0.000 0.275 731 V C 0.275 176.307 176.094 -0.104 0.000 1.021 731 V CA -0.859 61.385 62.300 -0.094 0.000 0.815 731 V CB 0.916 32.665 31.823 -0.124 0.000 1.025 731 V HN 0.731 nan 8.190 nan 0.000 0.448 732 K N 2.692 123.041 120.400 -0.086 0.000 2.258 732 K HA 0.170 4.494 4.320 0.008 0.000 0.264 732 K C 0.688 177.231 176.600 -0.095 0.000 1.007 732 K CA -0.515 55.731 56.287 -0.068 0.000 0.941 732 K CB 0.695 33.168 32.500 -0.046 0.000 0.966 732 K HN 0.492 nan 8.250 nan 0.000 0.480 733 D N 1.789 122.168 120.400 -0.035 0.000 2.133 733 D HA -0.214 4.431 4.640 0.008 0.000 0.192 733 D C 1.303 177.593 176.300 -0.016 0.000 1.001 733 D CA 1.653 55.664 54.000 0.019 0.000 0.844 733 D CB -0.117 40.769 40.800 0.144 0.000 0.944 733 D HN 0.688 nan 8.370 nan 0.000 0.447 734 D N 0.239 120.628 120.400 -0.018 0.000 2.363 734 D HA -0.065 4.580 4.640 0.008 0.000 0.220 734 D C 1.809 178.078 176.300 -0.051 0.000 0.994 734 D CA 0.213 54.200 54.000 -0.022 0.000 0.890 734 D CB -0.103 40.688 40.800 -0.015 0.000 0.906 734 D HN 0.128 nan 8.370 nan 0.000 0.530 735 V N 0.375 120.242 119.914 -0.078 0.000 2.878 735 V HA -0.120 4.005 4.120 0.008 0.000 0.250 735 V C 2.785 178.815 176.094 -0.107 0.000 1.075 735 V CA 0.398 62.647 62.300 -0.085 0.000 1.096 735 V CB 0.225 31.999 31.823 -0.081 0.000 0.724 735 V HN 0.043 nan 8.190 nan 0.000 0.467 736 V N 1.853 121.668 119.914 -0.166 0.000 2.252 736 V HA -0.400 3.725 4.120 0.008 0.000 0.255 736 V C 2.586 178.618 176.094 -0.103 0.000 1.071 736 V CA 2.844 65.026 62.300 -0.196 0.000 1.050 736 V CB -0.815 30.790 31.823 -0.363 0.000 0.654 736 V HN 0.896 nan 8.190 nan 0.000 0.448 737 E N -0.158 119.994 120.200 -0.081 0.000 2.347 737 E HA -0.207 4.147 4.350 0.008 0.000 0.196 737 E C 1.993 178.537 176.600 -0.094 0.000 1.008 737 E CA 1.051 57.406 56.400 -0.075 0.000 0.852 737 E CB -0.245 29.421 29.700 -0.058 0.000 0.783 737 E HN 0.588 nan 8.360 nan 0.000 0.505 738 K N 0.405 120.758 120.400 -0.078 0.000 2.228 738 K HA 0.017 4.342 4.320 0.008 0.000 0.202 738 K C 1.939 178.502 176.600 -0.061 0.000 1.051 738 K CA 0.854 57.098 56.287 -0.072 0.000 0.960 738 K CB 0.418 32.878 32.500 -0.067 0.000 0.743 738 K HN 0.036 nan 8.250 nan 0.000 0.458 739 V N 0.076 119.960 119.914 -0.049 0.000 3.212 739 V HA 0.008 4.133 4.120 0.008 0.000 0.244 739 V C 1.254 177.361 176.094 0.021 0.000 1.151 739 V CA 0.519 62.814 62.300 -0.008 0.000 1.119 739 V CB 0.217 32.038 31.823 -0.004 0.000 0.838 739 V HN 0.295 nan 8.190 nan 0.000 0.470 740 H N -1.406 117.546 119.070 -0.196 0.000 3.397 740 H HA 0.210 4.770 4.556 0.007 0.000 0.155 740 H C -0.709 174.138 175.328 -0.802 0.000 1.557 740 H CA -0.189 55.575 56.048 -0.474 0.000 1.675 740 H CB 0.461 29.997 29.762 -0.376 0.000 1.056 740 H HN 0.257 nan 8.280 nan 0.000 0.889 741 Y N 1.814 121.329 120.300 -1.308 0.000 2.359 741 Y HA 0.168 4.721 4.550 0.006 0.000 0.330 741 Y C -1.962 173.771 175.900 -0.278 0.000 1.143 741 Y CA -1.659 55.937 58.100 -0.841 0.000 1.318 741 Y CB 0.936 39.007 38.460 -0.649 0.000 1.234 741 Y HN 0.291 nan 8.280 nan 0.000 0.522 742 P HA 0.143 nan 4.420 nan 0.000 0.253 742 P C -0.897 176.194 177.300 -0.349 0.000 1.863 742 P CA -0.412 62.141 63.100 -0.911 0.000 1.145 742 P CB -0.105 30.894 31.700 -1.169 0.000 1.666 743 S N -0.385 115.190 115.700 -0.209 0.000 2.569 743 S HA -0.010 4.465 4.470 0.008 0.000 0.274 743 S C 1.435 176.029 174.600 -0.011 0.000 1.353 743 S CA -0.051 58.098 58.200 -0.086 0.000 1.023 743 S CB 0.557 63.726 63.200 -0.050 0.000 0.876 743 S HN 0.009 nan 8.310 nan 0.000 0.540 744 N N 1.145 119.839 118.700 -0.009 0.000 2.043 744 N HA -0.172 4.573 4.740 0.008 0.000 0.193 744 N C 1.706 177.240 175.510 0.041 0.000 1.037 744 N CA 2.143 55.204 53.050 0.017 0.000 0.851 744 N CB -0.578 37.923 38.487 0.025 0.000 1.027 744 N HN 0.820 nan 8.380 nan 0.000 0.422 745 M N -1.073 118.550 119.600 0.039 0.000 2.108 745 M HA -0.206 4.278 4.480 0.008 0.000 0.261 745 M C 1.895 178.222 176.300 0.046 0.000 1.066 745 M CA 1.455 56.782 55.300 0.045 0.000 1.107 745 M CB -0.290 32.326 32.600 0.027 0.000 1.356 745 M HN 0.198 nan 8.290 nan 0.000 0.406 746 F N 1.375 121.275 119.950 -0.084 0.000 2.069 746 F HA -0.276 4.255 4.527 0.006 0.000 0.298 746 F C 2.298 178.023 175.800 -0.124 0.000 1.113 746 F CA 1.942 59.861 58.000 -0.136 0.000 1.214 746 F CB -0.275 38.627 39.000 -0.164 0.000 0.978 746 F HN 0.177 nan 8.300 nan 0.000 0.474 747 E N 0.664 120.936 120.200 0.119 0.000 2.070 747 E HA -0.248 4.107 4.350 0.008 0.000 0.197 747 E C 2.399 178.965 176.600 -0.057 0.000 1.004 747 E CA 1.749 58.175 56.400 0.045 0.000 0.805 747 E CB -0.926 28.808 29.700 0.057 0.000 0.744 747 E HN 0.476 nan 8.360 nan 0.000 0.451 748 L N 0.567 121.768 121.223 -0.038 0.000 2.042 748 L HA -0.190 4.155 4.340 0.008 0.000 0.210 748 L C 2.640 179.450 176.870 -0.099 0.000 1.076 748 L CA 0.904 55.724 54.840 -0.034 0.000 0.749 748 L CB -0.582 41.486 42.059 0.015 0.000 0.893 748 L HN -0.014 nan 8.230 nan 0.000 0.432 749 V N -1.206 118.589 119.914 -0.198 0.000 2.295 749 V HA -0.266 3.859 4.120 0.008 0.000 0.246 749 V C 2.571 178.406 176.094 -0.432 0.000 1.049 749 V CA 1.965 64.067 62.300 -0.331 0.000 1.024 749 V CB -0.487 31.039 31.823 -0.494 0.000 0.648 749 V HN 0.362 nan 8.190 nan 0.000 0.447 750 S N 0.123 115.516 115.700 -0.511 0.000 2.374 750 S HA -0.215 4.260 4.470 0.008 0.000 0.227 750 S C 1.883 176.425 174.600 -0.096 0.000 1.037 750 S CA 1.972 59.937 58.200 -0.391 0.000 1.024 750 S CB -0.436 62.557 63.200 -0.346 0.000 0.861 750 S HN 0.469 nan 8.310 nan 0.000 0.456 751 L N 2.154 123.338 121.223 -0.065 0.000 2.027 751 L HA -0.079 4.265 4.340 0.008 0.000 0.206 751 L C 2.435 179.334 176.870 0.049 0.000 1.074 751 L CA 2.233 57.078 54.840 0.008 0.000 0.745 751 L CB -1.030 41.036 42.059 0.012 0.000 0.898 751 L HN 0.407 nan 8.230 nan 0.000 0.433 752 S N -1.604 114.119 115.700 0.039 0.000 2.368 752 S HA -0.241 4.234 4.470 0.008 0.000 0.225 752 S C 1.838 176.552 174.600 0.190 0.000 1.030 752 S CA 1.093 59.340 58.200 0.078 0.000 0.999 752 S CB -1.304 61.919 63.200 0.038 0.000 0.844 752 S HN 0.565 nan 8.310 nan 0.000 0.459 753 W N 2.493 123.753 121.300 -0.067 0.000 2.332 753 W HA 0.036 4.699 4.660 0.006 0.000 0.321 753 W C 2.981 179.487 176.519 -0.021 0.000 1.219 753 W CA 1.054 58.375 57.345 -0.041 0.000 1.277 753 W CB -1.096 28.320 29.460 -0.073 0.000 1.161 753 W HN 0.307 nan 8.180 nan 0.000 0.476 754 R N 0.490 121.125 120.500 0.225 0.000 2.082 754 R HA -0.145 4.200 4.340 0.008 0.000 0.234 754 R C 2.223 178.575 176.300 0.087 0.000 1.136 754 R CA 2.018 58.202 56.100 0.140 0.000 0.935 754 R CB -1.353 29.008 30.300 0.103 0.000 0.842 754 R HN 0.258 nan 8.270 nan 0.000 0.430 755 L N -0.332 120.937 121.223 0.076 0.000 2.056 755 L HA -0.119 4.226 4.340 0.008 0.000 0.207 755 L C 2.292 179.161 176.870 -0.002 0.000 1.078 755 L CA 1.877 56.748 54.840 0.052 0.000 0.749 755 L CB -0.662 41.439 42.059 0.070 0.000 0.901 755 L HN 0.285 nan 8.230 nan 0.000 0.433 756 T N -0.591 113.961 114.554 -0.004 0.000 2.746 756 T HA -0.203 4.151 4.350 0.008 0.000 0.267 756 T C 1.794 176.364 174.700 -0.216 0.000 1.039 756 T CA 1.537 63.607 62.100 -0.050 0.000 1.142 756 T CB -0.383 68.499 68.868 0.024 0.000 0.866 756 T HN 0.353 nan 8.240 nan 0.000 0.444 757 N N 1.243 119.796 118.700 -0.245 0.000 2.069 757 N HA -0.177 4.567 4.740 0.008 0.000 0.191 757 N C 1.288 176.628 175.510 -0.284 0.000 1.031 757 N CA 1.655 54.431 53.050 -0.456 0.000 0.852 757 N CB -0.273 38.090 38.487 -0.208 0.000 1.018 757 N HN 0.237 nan 8.380 nan 0.000 0.423 758 D N -0.085 120.260 120.400 -0.093 0.000 2.106 758 D HA -0.166 4.479 4.640 0.008 0.000 0.191 758 D C 2.050 178.364 176.300 0.023 0.000 0.997 758 D CA 2.297 56.290 54.000 -0.011 0.000 0.834 758 D CB -0.928 39.866 40.800 -0.010 0.000 0.956 758 D HN 0.574 nan 8.370 nan 0.000 0.448 759 T N -1.519 113.011 114.554 -0.039 0.000 2.737 759 T HA -0.179 4.176 4.350 0.008 0.000 0.269 759 T C 1.754 176.530 174.700 0.125 0.000 1.040 759 T CA 1.355 63.473 62.100 0.030 0.000 1.142 759 T CB -0.036 68.816 68.868 -0.027 0.000 0.861 759 T HN -0.116 nan 8.240 nan 0.000 0.456 760 K N 0.846 121.218 120.400 -0.048 0.000 2.367 760 K HA 0.230 4.555 4.320 0.008 0.000 0.194 760 K C 1.997 178.590 176.600 -0.013 0.000 1.027 760 K CA 0.885 57.160 56.287 -0.021 0.000 1.075 760 K CB 0.434 32.929 32.500 -0.008 0.000 0.845 760 K HN 0.705 nan 8.250 nan 0.000 0.529 761 T N -3.029 111.510 114.554 -0.025 0.000 3.043 761 T HA 0.028 4.383 4.350 0.008 0.000 0.272 761 T C 1.620 176.333 174.700 0.022 0.000 0.990 761 T CA -0.385 61.714 62.100 -0.002 0.000 0.897 761 T CB -0.462 68.402 68.868 -0.006 0.000 1.111 761 T HN 0.200 nan 8.240 nan 0.000 0.529 762 Y N 1.876 122.150 120.300 -0.044 0.000 2.293 762 Y HA 0.083 4.637 4.550 0.008 0.000 0.291 762 Y C 2.242 178.128 175.900 -0.023 0.000 1.137 762 Y CA 0.889 58.968 58.100 -0.035 0.000 1.202 762 Y CB -0.507 37.919 38.460 -0.057 0.000 0.990 762 Y HN 0.182 nan 8.280 nan 0.000 0.537 763 Q N 0.968 120.321 119.800 -0.745 0.000 2.079 763 Q HA -0.049 4.295 4.340 0.008 0.000 0.200 763 Q C 2.602 178.461 176.000 -0.235 0.000 0.974 763 Q CA 1.344 56.793 55.803 -0.590 0.000 0.840 763 Q CB -0.267 28.114 28.738 -0.595 0.000 0.898 763 Q HN 0.670 nan 8.270 nan 0.000 0.430 764 A N 1.048 123.777 122.820 -0.151 0.000 1.970 764 A HA -0.155 4.170 4.320 0.008 0.000 0.216 764 A C 1.713 179.273 177.584 -0.040 0.000 1.170 764 A CA 1.034 53.031 52.037 -0.067 0.000 0.645 764 A CB -0.157 18.826 19.000 -0.028 0.000 0.816 764 A HN 0.285 nan 8.150 nan 0.000 0.447 765 E N -0.302 119.882 120.200 -0.026 0.000 2.152 765 E HA -0.127 4.228 4.350 0.008 0.000 0.192 765 E C 1.978 178.584 176.600 0.009 0.000 0.983 765 E CA 1.005 57.409 56.400 0.007 0.000 0.818 765 E CB -0.068 29.661 29.700 0.049 0.000 0.758 765 E HN 0.607 nan 8.360 nan 0.000 0.467 766 K N 0.938 121.337 120.400 -0.003 0.000 2.155 766 K HA -0.041 4.284 4.320 0.008 0.000 0.203 766 K C 1.995 178.591 176.600 -0.008 0.000 1.052 766 K CA 0.967 57.258 56.287 0.007 0.000 0.948 766 K CB 0.008 32.514 32.500 0.010 0.000 0.728 766 K HN 0.068 nan 8.250 nan 0.000 0.448 767 A N 1.176 123.980 122.820 -0.025 0.000 2.066 767 A HA -0.037 4.287 4.320 0.008 0.000 0.218 767 A C 1.799 179.375 177.584 -0.013 0.000 1.157 767 A CA 0.695 52.720 52.037 -0.020 0.000 0.670 767 A CB -0.185 18.798 19.000 -0.028 0.000 0.804 767 A HN 0.254 nan 8.150 nan 0.000 0.453 768 R N -1.571 118.920 120.500 -0.015 0.000 2.310 768 R HA 0.169 4.514 4.340 0.008 0.000 0.202 768 R C 1.307 177.598 176.300 -0.014 0.000 0.933 768 R CA 0.656 56.743 56.100 -0.022 0.000 1.054 768 R CB 0.112 30.390 30.300 -0.037 0.000 0.985 768 R HN 0.648 nan 8.270 nan 0.000 0.489 769 G N 0.404 109.205 108.800 0.001 0.000 2.284 769 G HA2 -0.240 3.725 3.960 0.008 0.000 0.201 769 G HA3 -0.240 3.725 3.960 0.008 0.000 0.201 769 G C 0.015 174.935 174.900 0.034 0.000 0.998 769 G CA -0.579 44.529 45.100 0.014 0.000 0.651 769 G HN 0.295 nan 8.290 nan 0.000 0.489 770 Q N 0.179 120.004 119.800 0.042 0.000 2.428 770 Q HA 0.425 4.769 4.340 0.008 0.000 0.276 770 Q C 1.116 177.161 176.000 0.074 0.000 1.059 770 Q CA 0.781 56.632 55.803 0.079 0.000 0.923 770 Q CB 0.545 29.343 28.738 0.100 0.000 1.283 770 Q HN 0.652 nan 8.270 nan 0.000 0.447 771 Q N 0.294 120.150 119.800 0.093 0.000 2.644 771 Q HA 0.221 4.566 4.340 0.008 0.000 0.220 771 Q C -0.131 175.877 176.000 0.013 0.000 0.866 771 Q CA 0.115 55.949 55.803 0.051 0.000 0.915 771 Q CB 0.372 29.138 28.738 0.047 0.000 1.191 771 Q HN 0.717 nan 8.270 nan 0.000 0.641 772 A N 1.746 124.595 122.820 0.049 0.000 2.546 772 A HA 0.376 4.701 4.320 0.008 0.000 0.243 772 A C 0.140 177.595 177.584 -0.213 0.000 1.063 772 A CA 0.638 52.636 52.037 -0.066 0.000 0.757 772 A CB -0.020 19.077 19.000 0.161 0.000 0.991 772 A HN 0.343 nan 8.150 nan 0.000 0.503 773 S N 0.676 116.044 115.700 -0.554 0.000 2.636 773 S HA 0.599 5.073 4.470 0.008 0.000 0.268 773 S C 0.901 174.834 174.600 -1.111 0.000 1.159 773 S CA -0.045 57.722 58.200 -0.720 0.000 0.815 773 S CB 0.747 63.801 63.200 -0.243 0.000 1.130 773 S HN 1.545 nan 8.310 nan 0.000 0.471 774 G N 0.362 108.699 108.800 -0.773 0.000 2.450 774 G HA2 -0.029 3.936 3.960 0.008 0.000 0.220 774 G HA3 -0.029 3.936 3.960 0.008 0.000 0.220 774 G C 0.918 175.735 174.900 -0.138 0.000 1.130 774 G CA 1.190 46.065 45.100 -0.375 0.000 0.760 774 G HN 0.566 nan 8.290 nan 0.000 0.557 775 I N 1.412 121.784 120.570 -0.329 0.000 2.277 775 I HA 0.104 4.279 4.170 0.008 0.000 0.243 775 I C 3.100 179.104 176.117 -0.189 0.000 1.094 775 I CA 1.131 62.233 61.300 -0.330 0.000 1.393 775 I CB -0.471 37.081 38.000 -0.747 0.000 1.078 775 I HN 0.170 nan 8.210 nan 0.000 0.417 776 A N -0.466 122.217 122.820 -0.228 0.000 1.898 776 A HA -0.202 4.123 4.320 0.008 0.000 0.216 776 A C 2.403 179.886 177.584 -0.169 0.000 1.181 776 A CA 1.876 53.813 52.037 -0.167 0.000 0.620 776 A CB -1.343 17.559 19.000 -0.164 0.000 0.819 776 A HN 0.540 nan 8.150 nan 0.000 0.442 777 C N -2.410 116.749 119.300 -0.235 0.000 2.440 777 C HA -0.036 4.429 4.460 0.008 0.000 0.278 777 C C 2.474 177.467 174.990 0.006 0.000 1.295 777 C CA 0.869 59.785 59.018 -0.171 0.000 1.738 777 C CB -1.616 25.953 27.740 -0.285 0.000 1.987 777 C HN 0.714 nan 8.230 nan 0.000 0.492 778 Y N 1.329 121.623 120.300 -0.009 0.000 2.163 778 Y HA -0.166 4.389 4.550 0.008 0.000 0.288 778 Y C 2.476 178.279 175.900 -0.160 0.000 1.136 778 Y CA 1.690 59.720 58.100 -0.117 0.000 1.147 778 Y CB -0.394 37.938 38.460 -0.213 0.000 0.987 778 Y HN 0.215 nan 8.280 nan 0.000 0.509 779 M N -0.000 119.607 119.600 0.012 0.000 2.213 779 M HA -0.215 4.270 4.480 0.008 0.000 0.263 779 M C 2.303 178.517 176.300 -0.143 0.000 1.062 779 M CA 1.739 57.003 55.300 -0.061 0.000 1.105 779 M CB -0.225 32.360 32.600 -0.025 0.000 1.385 779 M HN 0.135 nan 8.290 nan 0.000 0.417 780 K N 0.324 120.636 120.400 -0.147 0.000 2.103 780 K HA -0.162 4.163 4.320 0.008 0.000 0.204 780 K C 1.130 177.622 176.600 -0.179 0.000 1.052 780 K CA 1.418 57.612 56.287 -0.155 0.000 0.945 780 K CB 0.077 32.475 32.500 -0.170 0.000 0.722 780 K HN 0.196 nan 8.250 nan 0.000 0.443 781 D N 0.661 120.926 120.400 -0.226 0.000 2.219 781 D HA -0.065 4.580 4.640 0.008 0.000 0.205 781 D C 0.033 176.143 176.300 -0.318 0.000 0.970 781 D CA 0.874 54.721 54.000 -0.255 0.000 0.851 781 D CB 0.057 40.688 40.800 -0.282 0.000 0.943 781 D HN 0.169 nan 8.370 nan 0.000 0.488 782 N N 1.349 119.808 118.700 -0.402 0.000 2.776 782 N HA 0.205 4.949 4.740 0.008 0.000 0.245 782 N C -2.732 172.642 175.510 -0.227 0.000 1.121 782 N CA -1.083 51.736 53.050 -0.384 0.000 0.852 782 N CB 1.893 39.987 38.487 -0.655 0.000 1.142 782 N HN -0.078 nan 8.380 nan 0.000 0.514 783 P HA 0.020 nan 4.420 nan 0.000 0.261 783 P C 1.088 178.338 177.300 -0.084 0.000 1.183 783 P CA 1.019 64.056 63.100 -0.105 0.000 0.761 783 P CB 0.463 32.111 31.700 -0.086 0.000 0.785 784 G N 2.244 111.006 108.800 -0.063 0.000 2.254 784 G HA2 -0.186 3.779 3.960 0.008 0.000 0.225 784 G HA3 -0.186 3.779 3.960 0.008 0.000 0.225 784 G C 0.443 175.325 174.900 -0.030 0.000 1.003 784 G CA -0.058 45.017 45.100 -0.043 0.000 0.622 784 G HN 0.844 nan 8.290 nan 0.000 0.507 785 A N 1.269 124.068 122.820 -0.034 0.000 2.511 785 A HA 0.598 4.923 4.320 0.008 0.000 0.242 785 A C 1.071 178.665 177.584 0.016 0.000 1.069 785 A CA 1.558 53.602 52.037 0.013 0.000 0.763 785 A CB 0.026 19.063 19.000 0.061 0.000 1.001 785 A HN 1.780 nan 8.150 nan 0.000 0.498 786 T N 0.032 114.597 114.554 0.018 0.000 2.849 786 T HA 0.376 4.731 4.350 0.008 0.000 0.276 786 T C 0.813 175.514 174.700 0.001 0.000 0.971 786 T CA -0.022 62.082 62.100 0.006 0.000 0.949 786 T CB 0.721 69.588 68.868 -0.001 0.000 1.093 786 T HN 0.642 nan 8.240 nan 0.000 0.545 787 E N -0.099 120.098 120.200 -0.004 0.000 2.110 787 E HA -0.154 4.200 4.350 0.008 0.000 0.193 787 E C 2.058 178.626 176.600 -0.052 0.000 0.988 787 E CA 0.954 57.339 56.400 -0.026 0.000 0.804 787 E CB -0.020 29.707 29.700 0.047 0.000 0.745 787 E HN 0.786 nan 8.360 nan 0.000 0.458 788 E N 0.873 121.057 120.200 -0.028 0.000 2.077 788 E HA -0.221 4.134 4.350 0.008 0.000 0.193 788 E C 1.479 178.040 176.600 -0.065 0.000 0.989 788 E CA 1.128 57.505 56.400 -0.039 0.000 0.800 788 E CB 0.123 29.809 29.700 -0.023 0.000 0.746 788 E HN 0.211 nan 8.360 nan 0.000 0.452 789 D N 0.264 120.634 120.400 -0.050 0.000 2.123 789 D HA -0.180 4.465 4.640 0.008 0.000 0.196 789 D C 1.833 178.010 176.300 -0.205 0.000 0.992 789 D CA 1.321 55.285 54.000 -0.059 0.000 0.833 789 D CB -0.262 40.555 40.800 0.028 0.000 0.954 789 D HN 0.253 nan 8.370 nan 0.000 0.455 790 A N 1.200 123.879 122.820 -0.236 0.000 1.858 790 A HA -0.158 4.167 4.320 0.008 0.000 0.216 790 A C 2.428 179.776 177.584 -0.393 0.000 1.190 790 A CA 0.997 52.737 52.037 -0.496 0.000 0.617 790 A CB -0.793 18.058 19.000 -0.248 0.000 0.827 790 A HN 0.180 nan 8.150 nan 0.000 0.443 791 I N -0.616 119.808 120.570 -0.244 0.000 2.208 791 I HA -0.282 3.892 4.170 0.008 0.000 0.245 791 I C 2.605 178.625 176.117 -0.162 0.000 1.097 791 I CA 1.935 63.127 61.300 -0.181 0.000 1.363 791 I CB -0.329 37.606 38.000 -0.108 0.000 1.051 791 I HN 0.411 nan 8.210 nan 0.000 0.413 792 K N 0.356 120.668 120.400 -0.147 0.000 2.057 792 K HA -0.278 4.047 4.320 0.008 0.000 0.207 792 K C 2.290 178.809 176.600 -0.135 0.000 1.049 792 K CA 1.799 58.018 56.287 -0.112 0.000 0.931 792 K CB -0.189 32.265 32.500 -0.076 0.000 0.714 792 K HN 0.326 nan 8.250 nan 0.000 0.440 793 H N 0.526 119.407 119.070 -0.316 0.000 2.353 793 H HA -0.049 4.511 4.556 0.007 0.000 0.300 793 H C 1.845 177.002 175.328 -0.286 0.000 1.090 793 H CA 2.061 57.895 56.048 -0.357 0.000 1.327 793 H CB -0.115 29.239 29.762 -0.680 0.000 1.383 793 H HN 0.175 nan 8.280 nan 0.000 0.508 794 I N -0.453 119.888 120.570 -0.383 0.000 2.163 794 I HA -0.361 3.813 4.170 0.008 0.000 0.243 794 I C 2.363 178.364 176.117 -0.193 0.000 1.085 794 I CA 1.248 62.397 61.300 -0.251 0.000 1.347 794 I CB -0.354 37.582 38.000 -0.106 0.000 1.044 794 I HN 0.437 nan 8.210 nan 0.000 0.408 795 C N 0.399 119.605 119.300 -0.157 0.000 2.422 795 C HA -0.109 4.356 4.460 0.008 0.000 0.279 795 C C 2.841 177.763 174.990 -0.113 0.000 1.305 795 C CA 0.617 59.571 59.018 -0.106 0.000 1.757 795 C CB -1.324 26.368 27.740 -0.080 0.000 1.962 795 C HN 0.410 nan 8.230 nan 0.000 0.499 796 R N 0.248 120.654 120.500 -0.157 0.000 2.075 796 R HA -0.086 4.259 4.340 0.008 0.000 0.232 796 R C 2.146 178.360 176.300 -0.144 0.000 1.126 796 R CA 1.209 57.229 56.100 -0.133 0.000 0.963 796 R CB -0.572 29.648 30.300 -0.132 0.000 0.858 796 R HN 0.407 nan 8.270 nan 0.000 0.435 797 V N 0.757 120.529 119.914 -0.236 0.000 2.295 797 V HA -0.226 3.898 4.120 0.008 0.000 0.246 797 V C 2.415 178.469 176.094 -0.066 0.000 1.049 797 V CA 1.659 63.868 62.300 -0.151 0.000 1.024 797 V CB -0.336 31.390 31.823 -0.162 0.000 0.648 797 V HN 0.115 nan 8.190 nan 0.000 0.447 798 V N 0.128 120.003 119.914 -0.065 0.000 2.295 798 V HA -0.272 3.853 4.120 0.008 0.000 0.246 798 V C 2.305 178.364 176.094 -0.059 0.000 1.049 798 V CA 2.253 64.528 62.300 -0.042 0.000 1.024 798 V CB -0.737 31.066 31.823 -0.034 0.000 0.648 798 V HN 0.557 nan 8.190 nan 0.000 0.447 799 D N -0.274 120.091 120.400 -0.059 0.000 2.092 799 D HA -0.193 4.452 4.640 0.008 0.000 0.193 799 D C 2.320 178.599 176.300 -0.034 0.000 0.994 799 D CA 1.458 55.428 54.000 -0.050 0.000 0.828 799 D CB -0.341 40.443 40.800 -0.027 0.000 0.963 799 D HN 0.292 nan 8.370 nan 0.000 0.450 800 R N 0.411 120.900 120.500 -0.019 0.000 2.096 800 R HA -0.090 4.254 4.340 0.008 0.000 0.235 800 R C 2.057 178.366 176.300 0.016 0.000 1.127 800 R CA 1.298 57.404 56.100 0.009 0.000 0.968 800 R CB -0.099 30.205 30.300 0.006 0.000 0.861 800 R HN 0.122 nan 8.270 nan 0.000 0.440 801 A N 0.894 123.710 122.820 -0.006 0.000 1.898 801 A HA -0.114 4.210 4.320 0.008 0.000 0.216 801 A C 2.147 179.725 177.584 -0.010 0.000 1.181 801 A CA 1.016 53.054 52.037 0.002 0.000 0.620 801 A CB -0.436 18.561 19.000 -0.006 0.000 0.819 801 A HN 0.308 nan 8.150 nan 0.000 0.442 802 L N -0.711 120.451 121.223 -0.102 0.000 2.046 802 L HA -0.203 4.142 4.340 0.008 0.000 0.208 802 L C 2.565 179.408 176.870 -0.045 0.000 1.077 802 L CA 1.689 56.367 54.840 -0.270 0.000 0.747 802 L CB -0.406 41.209 42.059 -0.739 0.000 0.896 802 L HN 0.350 nan 8.230 nan 0.000 0.432 803 K N -0.290 120.155 120.400 0.075 0.000 2.103 803 K HA -0.189 4.136 4.320 0.008 0.000 0.204 803 K C 2.027 178.838 176.600 0.352 0.000 1.052 803 K CA 1.090 57.566 56.287 0.315 0.000 0.945 803 K CB -0.033 32.622 32.500 0.259 0.000 0.722 803 K HN 0.297 nan 8.250 nan 0.000 0.443 804 E N 0.742 121.066 120.200 0.207 0.000 2.152 804 E HA -0.125 4.229 4.350 0.008 0.000 0.192 804 E C 1.874 178.604 176.600 0.217 0.000 0.983 804 E CA 0.701 57.211 56.400 0.184 0.000 0.818 804 E CB 0.060 29.818 29.700 0.096 0.000 0.758 804 E HN 0.288 nan 8.360 nan 0.000 0.467 805 A N 0.470 123.414 122.820 0.206 0.000 1.933 805 A HA -0.149 4.176 4.320 0.008 0.000 0.218 805 A C 2.313 179.986 177.584 0.148 0.000 1.175 805 A CA 1.664 53.825 52.037 0.207 0.000 0.628 805 A CB -0.411 18.765 19.000 0.293 0.000 0.814 805 A HN 0.253 nan 8.150 nan 0.000 0.444 806 S N -0.756 115.174 115.700 0.383 0.000 2.356 806 S HA -0.157 4.317 4.470 0.008 0.000 0.223 806 S C 1.681 176.415 174.600 0.223 0.000 1.032 806 S CA 1.456 59.903 58.200 0.412 0.000 1.005 806 S CB -0.604 63.215 63.200 1.031 0.000 0.867 806 S HN 0.685 nan 8.310 nan 0.000 0.449 807 F N 2.807 122.686 119.950 -0.119 0.000 2.126 807 F HA -0.145 4.386 4.527 0.007 0.000 0.299 807 F C 2.257 177.833 175.800 -0.373 0.000 1.096 807 F CA 1.474 59.010 58.000 -0.774 0.000 1.255 807 F CB -0.214 38.345 39.000 -0.736 0.000 0.997 807 F HN 0.063 nan 8.300 nan 0.000 0.479 808 E N -0.516 119.522 120.200 -0.271 0.000 2.072 808 E HA -0.246 4.109 4.350 0.008 0.000 0.190 808 E C 2.076 178.442 176.600 -0.390 0.000 0.982 808 E CA 1.426 57.627 56.400 -0.331 0.000 0.803 808 E CB -1.012 28.637 29.700 -0.085 0.000 0.755 808 E HN 0.671 nan 8.360 nan 0.000 0.453 809 Y N 0.157 120.097 120.300 -0.601 0.000 2.145 809 Y HA -0.237 4.318 4.550 0.008 0.000 0.286 809 Y C 1.868 177.390 175.900 -0.630 0.000 1.145 809 Y CA 1.514 59.123 58.100 -0.817 0.000 1.148 809 Y CB -0.178 37.270 38.460 -1.687 0.000 0.981 809 Y HN -0.102 nan 8.280 nan 0.000 0.507 810 F N 0.894 120.606 119.950 -0.397 0.000 2.710 810 F HA 0.103 4.635 4.527 0.008 0.000 0.298 810 F C 1.218 176.779 175.800 -0.399 0.000 1.137 810 F CA 0.359 58.148 58.000 -0.352 0.000 1.444 810 F CB -0.610 38.382 39.000 -0.013 0.000 1.111 810 F HN -0.176 nan 8.300 nan 0.000 0.580 811 K N 2.143 122.309 120.400 -0.390 0.000 2.489 811 K HA 0.020 4.345 4.320 0.008 0.000 0.278 811 K C -2.339 174.090 176.600 -0.285 0.000 1.000 811 K CA -1.416 54.613 56.287 -0.430 0.000 1.012 811 K CB 0.221 32.363 32.500 -0.597 0.000 0.903 811 K HN -0.119 nan 8.250 nan 0.000 0.485 812 P HA -0.011 nan 4.420 nan 0.000 0.264 812 P C -1.250 175.954 177.300 -0.161 0.000 1.193 812 P CA 0.025 63.024 63.100 -0.169 0.000 0.763 812 P CB 1.137 32.761 31.700 -0.127 0.000 0.810 813 S N 1.910 117.519 115.700 -0.152 0.000 2.541 813 S HA 0.327 4.802 4.470 0.008 0.000 0.280 813 S C 0.704 175.242 174.600 -0.104 0.000 1.112 813 S CA -0.604 57.518 58.200 -0.129 0.000 0.925 813 S CB 0.953 64.065 63.200 -0.146 0.000 1.067 813 S HN 0.355 nan 8.310 nan 0.000 0.479 814 N N 2.368 121.017 118.700 -0.084 0.000 2.402 814 N HA 0.018 4.763 4.740 0.008 0.000 0.174 814 N C 0.646 176.117 175.510 -0.064 0.000 1.027 814 N CA 1.622 54.631 53.050 -0.069 0.000 0.891 814 N CB 0.155 38.608 38.487 -0.056 0.000 1.016 814 N HN 0.760 nan 8.380 nan 0.000 0.439 815 D N -1.363 118.997 120.400 -0.067 0.000 2.514 815 D HA 0.126 4.771 4.640 0.008 0.000 0.225 815 D C -0.061 176.200 176.300 -0.065 0.000 1.159 815 D CA -0.218 53.746 54.000 -0.060 0.000 0.823 815 D CB -0.187 40.581 40.800 -0.053 0.000 1.097 815 D HN 0.207 nan 8.370 nan 0.000 0.519 816 I N 2.238 122.762 120.570 -0.076 0.000 2.337 816 I HA 0.234 4.409 4.170 0.008 0.000 0.291 816 I C -2.162 173.911 176.117 -0.074 0.000 1.046 816 I CA -1.845 59.409 61.300 -0.076 0.000 1.324 816 I CB 0.835 38.782 38.000 -0.088 0.000 1.409 816 I HN -0.336 nan 8.210 nan 0.000 0.494 817 P HA 0.067 nan 4.420 nan 0.000 0.263 817 P C 0.694 177.965 177.300 -0.048 0.000 1.195 817 P CA -0.147 62.923 63.100 -0.050 0.000 0.762 817 P CB 0.591 32.263 31.700 -0.046 0.000 0.799 818 M N 2.341 121.913 119.600 -0.047 0.000 2.175 818 M HA -0.070 4.415 4.480 0.008 0.000 0.264 818 M C 2.053 178.355 176.300 0.003 0.000 1.063 818 M CA 1.894 57.167 55.300 -0.045 0.000 1.119 818 M CB -1.486 31.085 32.600 -0.048 0.000 1.377 818 M HN 0.549 nan 8.290 nan 0.000 0.415 819 G N -0.325 108.470 108.800 -0.009 0.000 2.433 819 G HA2 -0.221 3.743 3.960 0.008 0.000 0.216 819 G HA3 -0.221 3.743 3.960 0.008 0.000 0.216 819 G C 1.674 176.526 174.900 -0.080 0.000 1.186 819 G CA 1.135 46.198 45.100 -0.061 0.000 0.779 819 G HN 0.484 nan 8.290 nan 0.000 0.543 820 C N 0.206 119.468 119.300 -0.064 0.000 2.413 820 C HA -0.018 4.447 4.460 0.008 0.000 0.276 820 C C 2.742 177.776 174.990 0.073 0.000 1.236 820 C CA 1.273 60.279 59.018 -0.020 0.000 1.735 820 C CB -0.784 26.937 27.740 -0.032 0.000 2.031 820 C HN 0.582 nan 8.230 nan 0.000 0.474 821 K N 0.907 121.345 120.400 0.062 0.000 2.063 821 K HA -0.162 4.162 4.320 0.008 0.000 0.208 821 K C 2.138 178.879 176.600 0.236 0.000 1.048 821 K CA 1.827 58.185 56.287 0.119 0.000 0.928 821 K CB -0.206 32.316 32.500 0.036 0.000 0.713 821 K HN 0.389 nan 8.250 nan 0.000 0.442 822 S N 0.201 116.054 115.700 0.254 0.000 2.399 822 S HA -0.133 4.342 4.470 0.008 0.000 0.231 822 S C 1.457 176.094 174.600 0.060 0.000 1.022 822 S CA 1.200 59.544 58.200 0.240 0.000 0.983 822 S CB -0.338 62.981 63.200 0.199 0.000 0.803 822 S HN 0.410 nan 8.310 nan 0.000 0.480 823 F N 2.234 122.123 119.950 -0.101 0.000 2.163 823 F HA -0.038 4.493 4.527 0.007 0.000 0.297 823 F C 1.806 177.518 175.800 -0.146 0.000 1.094 823 F CA 1.027 58.919 58.000 -0.179 0.000 1.290 823 F CB -0.127 38.736 39.000 -0.229 0.000 1.017 823 F HN 0.080 nan 8.300 nan 0.000 0.483 824 I N -0.102 120.484 120.570 0.027 0.000 2.179 824 I HA -0.306 3.869 4.170 0.008 0.000 0.242 824 I C 2.470 178.473 176.117 -0.190 0.000 1.088 824 I CA 1.662 62.920 61.300 -0.071 0.000 1.357 824 I CB -1.662 36.406 38.000 0.114 0.000 1.051 824 I HN 0.232 nan 8.210 nan 0.000 0.409 825 F N 2.162 121.947 119.950 -0.275 0.000 2.134 825 F HA -0.212 4.319 4.527 0.007 0.000 0.299 825 F C 2.098 177.630 175.800 -0.447 0.000 1.097 825 F CA 1.700 59.467 58.000 -0.390 0.000 1.264 825 F CB -0.224 38.413 39.000 -0.605 0.000 1.001 825 F HN 0.140 nan 8.300 nan 0.000 0.479 826 N N 0.314 118.694 118.700 -0.534 0.000 2.461 826 N HA 0.013 4.757 4.740 0.008 0.000 0.188 826 N C 1.506 176.703 175.510 -0.522 0.000 1.134 826 N CA 0.002 52.692 53.050 -0.600 0.000 0.878 826 N CB 0.043 38.276 38.487 -0.425 0.000 0.972 826 N HN 0.337 nan 8.380 nan 0.000 0.456 827 L N 1.078 121.992 121.223 -0.515 0.000 2.465 827 L HA -0.045 4.299 4.340 0.008 0.000 0.224 827 L C 2.506 179.379 176.870 0.005 0.000 1.145 827 L CA 0.481 55.134 54.840 -0.313 0.000 0.834 827 L CB -0.252 41.582 42.059 -0.375 0.000 0.944 827 L HN 0.319 nan 8.230 nan 0.000 0.451 828 R N 0.703 121.082 120.500 -0.203 0.000 2.148 828 R HA -0.133 4.212 4.340 0.008 0.000 0.227 828 R C 1.899 178.180 176.300 -0.031 0.000 1.103 828 R CA 1.048 57.113 56.100 -0.058 0.000 0.983 828 R CB -0.492 29.621 30.300 -0.312 0.000 0.874 828 R HN 0.340 nan 8.270 nan 0.000 0.451 829 L N 1.543 122.662 121.223 -0.174 0.000 2.046 829 L HA -0.189 4.156 4.340 0.008 0.000 0.208 829 L C 3.155 180.013 176.870 -0.021 0.000 1.077 829 L CA 1.482 56.234 54.840 -0.147 0.000 0.747 829 L CB -0.817 41.097 42.059 -0.242 0.000 0.896 829 L HN 0.476 nan 8.230 nan 0.000 0.432 830 C N -2.030 117.265 119.300 -0.008 0.000 2.429 830 C HA -0.055 4.410 4.460 0.008 0.000 0.277 830 C C 2.586 177.595 174.990 0.031 0.000 1.262 830 C CA 0.020 59.062 59.018 0.040 0.000 1.733 830 C CB -1.136 26.618 27.740 0.024 0.000 2.010 830 C HN 0.308 nan 8.230 nan 0.000 0.483 831 V N 1.139 121.008 119.914 -0.076 0.000 2.358 831 V HA -0.178 3.947 4.120 0.008 0.000 0.246 831 V C 3.055 179.240 176.094 0.152 0.000 1.047 831 V CA 2.065 64.323 62.300 -0.071 0.000 1.035 831 V CB -0.771 30.886 31.823 -0.277 0.000 0.658 831 V HN 0.516 nan 8.190 nan 0.000 0.452 832 Q N -0.562 119.307 119.800 0.114 0.000 2.084 832 Q HA -0.110 4.235 4.340 0.008 0.000 0.202 832 Q C 2.218 178.306 176.000 0.147 0.000 0.978 832 Q CA 1.810 57.684 55.803 0.119 0.000 0.844 832 Q CB -0.416 28.360 28.738 0.064 0.000 0.898 832 Q HN 0.639 nan 8.270 nan 0.000 0.426 833 I N -0.215 120.471 120.570 0.193 0.000 2.353 833 I HA -0.217 3.958 4.170 0.008 0.000 0.248 833 I C 2.029 178.345 176.117 0.332 0.000 1.119 833 I CA 0.520 62.009 61.300 0.315 0.000 1.417 833 I CB -0.042 38.204 38.000 0.409 0.000 1.078 833 I HN 0.043 nan 8.210 nan 0.000 0.421 834 F N 1.111 121.091 119.950 0.051 0.000 2.069 834 F HA -0.289 4.244 4.527 0.009 0.000 0.298 834 F C 1.793 177.456 175.800 -0.228 0.000 1.113 834 F CA 1.980 59.874 58.000 -0.176 0.000 1.214 834 F CB -0.473 38.204 39.000 -0.539 0.000 0.978 834 F HN 0.080 nan 8.300 nan 0.000 0.474 835 Y N -0.862 119.643 120.300 0.342 0.000 2.500 835 Y HA 0.038 4.593 4.550 0.009 0.000 0.270 835 Y C 2.086 178.017 175.900 0.053 0.000 1.134 835 Y CA 0.296 58.523 58.100 0.212 0.000 1.293 835 Y CB -0.342 38.230 38.460 0.186 0.000 1.063 835 Y HN -0.061 nan 8.280 nan 0.000 0.534 836 K N 1.204 121.649 120.400 0.076 0.000 2.074 836 K HA -0.166 4.158 4.320 0.008 0.000 0.209 836 K C 0.592 176.956 176.600 -0.393 0.000 1.048 836 K CA 1.814 57.947 56.287 -0.258 0.000 0.926 836 K CB -0.669 31.487 32.500 -0.573 0.000 0.713 836 K HN 0.302 nan 8.250 nan 0.000 0.444 837 F N 0.295 120.253 119.950 0.013 0.000 2.645 837 F HA 0.340 4.872 4.527 0.008 0.000 0.300 837 F C 0.039 175.840 175.800 0.003 0.000 1.115 837 F CA -0.467 57.528 58.000 -0.007 0.000 1.355 837 F CB 0.033 39.020 39.000 -0.021 0.000 1.026 837 F HN -0.182 nan 8.300 nan 0.000 0.536 838 I N 2.111 122.766 120.570 0.142 0.000 2.322 838 I HA 0.021 4.196 4.170 0.008 0.000 0.292 838 I C 0.494 176.673 176.117 0.104 0.000 1.060 838 I CA -0.289 61.088 61.300 0.127 0.000 1.309 838 I CB 0.616 38.720 38.000 0.173 0.000 1.415 838 I HN 0.107 nan 8.210 nan 0.000 0.492 839 D N 4.656 125.121 120.400 0.108 0.000 2.323 839 D HA 0.070 4.715 4.640 0.008 0.000 0.239 839 D C 1.350 177.705 176.300 0.092 0.000 1.129 839 D CA 0.363 54.426 54.000 0.104 0.000 0.865 839 D CB 0.275 41.153 40.800 0.129 0.000 0.913 839 D HN 0.791 nan 8.370 nan 0.000 0.517 840 G N -0.257 108.581 108.800 0.065 0.000 2.245 840 G HA2 -0.420 3.545 3.960 0.008 0.000 0.264 840 G HA3 -0.420 3.545 3.960 0.008 0.000 0.264 840 G C 0.730 175.590 174.900 -0.067 0.000 0.985 840 G CA 0.465 45.562 45.100 -0.004 0.000 0.625 840 G HN 0.413 nan 8.290 nan 0.000 0.536 841 Y N 0.609 120.917 120.300 0.013 0.000 2.523 841 Y HA 0.372 4.927 4.550 0.008 0.000 0.279 841 Y C 2.335 178.237 175.900 0.004 0.000 1.139 841 Y CA 1.282 59.385 58.100 0.005 0.000 1.296 841 Y CB 0.575 39.039 38.460 0.007 0.000 1.045 841 Y HN 1.036 nan 8.280 nan 0.000 0.538 842 G N 0.301 109.189 108.800 0.146 0.000 2.176 842 G HA2 -0.264 3.701 3.960 0.008 0.000 0.232 842 G HA3 -0.264 3.701 3.960 0.008 0.000 0.232 842 G C 0.123 175.082 174.900 0.098 0.000 0.986 842 G CA -0.049 45.112 45.100 0.102 0.000 0.643 842 G HN 0.214 nan 8.290 nan 0.000 0.522 843 I N 2.045 122.682 120.570 0.111 0.000 2.379 843 I HA 0.486 4.661 4.170 0.008 0.000 0.290 843 I C 1.111 177.264 176.117 0.060 0.000 1.063 843 I CA -0.038 61.303 61.300 0.068 0.000 1.351 843 I CB 1.420 39.452 38.000 0.053 0.000 1.410 843 I HN 0.280 nan 8.210 nan 0.000 0.505 844 A N 6.194 129.030 122.820 0.025 0.000 2.475 844 A HA 0.171 4.496 4.320 0.008 0.000 0.293 844 A C 0.986 178.565 177.584 -0.009 0.000 1.252 844 A CA -0.396 51.640 52.037 -0.001 0.000 0.920 844 A CB -0.268 18.682 19.000 -0.083 0.000 1.125 844 A HN 0.779 nan 8.150 nan 0.000 0.528 845 N N 1.321 120.049 118.700 0.047 0.000 2.106 845 N HA -0.078 4.667 4.740 0.008 0.000 0.188 845 N C 0.389 175.864 175.510 -0.059 0.000 1.029 845 N CA 1.198 54.265 53.050 0.028 0.000 0.848 845 N CB -0.047 38.504 38.487 0.108 0.000 1.007 845 N HN 0.801 nan 8.380 nan 0.000 0.423 846 E N 0.509 120.646 120.200 -0.105 0.000 2.171 846 E HA 0.301 4.656 4.350 0.008 0.000 0.271 846 E C -1.138 175.284 176.600 -0.298 0.000 0.916 846 E CA -0.323 55.902 56.400 -0.291 0.000 0.774 846 E CB 1.343 30.625 29.700 -0.696 0.000 1.128 846 E HN 0.046 nan 8.360 nan 0.000 0.403 847 E N 3.809 123.758 120.200 -0.419 0.000 2.256 847 E HA 0.286 4.641 4.350 0.008 0.000 0.267 847 E C 0.717 176.843 176.600 -0.790 0.000 0.892 847 E CA -0.576 55.522 56.400 -0.503 0.000 0.775 847 E CB 1.693 31.179 29.700 -0.357 0.000 1.207 847 E HN 0.571 nan 8.360 nan 0.000 0.420 848 I N 1.757 121.905 120.570 -0.703 0.000 2.399 848 I HA -0.301 3.874 4.170 0.008 0.000 0.254 848 I C 2.430 178.160 176.117 -0.645 0.000 1.146 848 I CA 1.263 62.112 61.300 -0.750 0.000 1.412 848 I CB -0.177 37.641 38.000 -0.305 0.000 1.076 848 I HN 0.527 nan 8.210 nan 0.000 0.432 849 K N 0.554 120.702 120.400 -0.419 0.000 2.160 849 K HA -0.272 4.053 4.320 0.008 0.000 0.206 849 K C 1.618 178.067 176.600 -0.251 0.000 1.047 849 K CA 1.812 57.953 56.287 -0.244 0.000 0.930 849 K CB -0.028 32.371 32.500 -0.169 0.000 0.720 849 K HN 0.217 nan 8.250 nan 0.000 0.450 850 D N -0.889 119.272 120.400 -0.399 0.000 2.271 850 D HA -0.070 4.575 4.640 0.008 0.000 0.206 850 D C 1.374 177.589 176.300 -0.142 0.000 0.967 850 D CA 0.688 54.533 54.000 -0.259 0.000 0.867 850 D CB 0.116 40.760 40.800 -0.261 0.000 0.960 850 D HN 0.205 nan 8.370 nan 0.000 0.509 851 Y N 0.511 120.681 120.300 -0.217 0.000 2.439 851 Y HA 0.086 4.640 4.550 0.008 0.000 0.292 851 Y C 2.267 178.071 175.900 -0.160 0.000 1.130 851 Y CA -0.111 57.855 58.100 -0.224 0.000 1.254 851 Y CB -0.813 37.414 38.460 -0.388 0.000 1.000 851 Y HN 0.027 nan 8.280 nan 0.000 0.554 852 I N -0.031 120.516 120.570 -0.039 0.000 2.179 852 I HA -0.320 3.855 4.170 0.008 0.000 0.242 852 I C 2.469 178.703 176.117 0.196 0.000 1.088 852 I CA 1.338 62.725 61.300 0.146 0.000 1.357 852 I CB -0.316 37.767 38.000 0.139 0.000 1.051 852 I HN 0.141 nan 8.210 nan 0.000 0.409 853 R N 0.834 121.403 120.500 0.115 0.000 2.091 853 R HA -0.170 4.175 4.340 0.008 0.000 0.238 853 R C 2.290 178.660 176.300 0.117 0.000 1.136 853 R CA 1.286 57.456 56.100 0.117 0.000 0.959 853 R CB -0.331 30.011 30.300 0.071 0.000 0.856 853 R HN 0.404 nan 8.270 nan 0.000 0.437 854 K N 0.168 120.621 120.400 0.088 0.000 2.097 854 K HA -0.059 4.266 4.320 0.008 0.000 0.205 854 K C 2.096 178.751 176.600 0.092 0.000 1.050 854 K CA 1.124 57.448 56.287 0.062 0.000 0.938 854 K CB 0.038 32.559 32.500 0.036 0.000 0.718 854 K HN 0.034 nan 8.250 nan 0.000 0.442 855 V N -0.111 119.853 119.914 0.084 0.000 2.599 855 V HA -0.142 3.983 4.120 0.008 0.000 0.245 855 V C 1.334 177.409 176.094 -0.031 0.000 1.046 855 V CA 1.415 63.723 62.300 0.013 0.000 1.065 855 V CB -0.248 31.427 31.823 -0.247 0.000 0.703 855 V HN 0.192 nan 8.190 nan 0.000 0.464 856 Y N -1.844 118.645 120.300 0.313 0.000 2.483 856 Y HA 0.389 4.944 4.550 0.008 0.000 0.258 856 Y C 1.759 177.784 175.900 0.209 0.000 1.083 856 Y CA -0.018 58.249 58.100 0.278 0.000 1.283 856 Y CB 0.245 38.866 38.460 0.268 0.000 1.178 856 Y HN 0.120 nan 8.280 nan 0.000 0.515 857 I N -1.241 119.508 120.570 0.298 0.000 3.194 857 I HA 0.048 4.222 4.170 0.008 0.000 0.271 857 I C -0.255 175.960 176.117 0.163 0.000 1.150 857 I CA 0.190 61.614 61.300 0.206 0.000 1.440 857 I CB 0.168 38.266 38.000 0.162 0.000 1.276 857 I HN -0.192 nan 8.210 nan 0.000 0.457 858 D N 3.472 123.959 120.400 0.144 0.000 2.312 858 D HA 0.232 4.877 4.640 0.008 0.000 0.252 858 D C -2.249 174.130 176.300 0.132 0.000 1.150 858 D CA -1.227 52.838 54.000 0.109 0.000 0.870 858 D CB 0.796 41.637 40.800 0.068 0.000 1.153 858 D HN 0.024 nan 8.370 nan 0.000 0.457 859 P HA 0.318 nan 4.420 nan 0.000 0.278 859 P C -0.080 177.274 177.300 0.091 0.000 1.266 859 P CA -0.590 62.603 63.100 0.154 0.000 0.807 859 P CB 1.026 32.821 31.700 0.158 0.000 1.094 860 I N 1.308 121.929 120.570 0.084 0.000 2.325 860 I HA 0.108 4.283 4.170 0.008 0.000 0.291 860 I C 0.793 176.924 176.117 0.024 0.000 1.019 860 I CA -0.788 60.513 61.300 0.001 0.000 1.302 860 I CB 0.458 38.417 38.000 -0.069 0.000 1.401 860 I HN 0.162 nan 8.210 nan 0.000 0.485 861 Q N 5.175 124.979 119.800 0.008 0.000 2.339 861 Q HA 0.069 4.413 4.340 0.008 0.000 0.308 861 Q C -0.211 175.787 176.000 -0.003 0.000 1.097 861 Q CA 0.388 56.200 55.803 0.015 0.000 1.007 861 Q CB 0.753 29.491 28.738 0.002 0.000 1.051 861 Q HN 0.422 nan 8.270 nan 0.000 0.381 862 V N 0.000 119.919 119.914 0.008 0.000 2.409 862 V HA 0.000 4.125 4.120 0.008 0.000 0.244 862 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 862 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 862 V HN 0.000 nan 8.190 nan 0.000 0.556