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 1dd9_1_A DATA FIRST_RESID 115 DATA SEQUENCE TLYQLMDGLN TFYQQSLQQP VATSARQYLE KRGLSHEVIA RFAIGFAPPG DATA SEQUENCE WDNVLKRFGG NPENRQSLID AGMLVTNXXX RSYDRFRERV MFPIRDKRGR DATA SEQUENCE VIGFGGRVLG NDTPKYLNSP ETDIFHKGRQ LYGLYEAQQD NAEPNRLLVV DATA SEQUENCE EGYMDVVALA QYGINYAVAS LGXSTTADHI QLLFRATNNV ICCYDGDRAG DATA SEQUENCE RDAAWRALET ALPYMTDGRQ LRFMFLPDGE DPDTLVRKEG KEAFEARMEQ DATA SEQUENCE AMPLSAFLFN SLMPQVDLST PDGRARLSTL ALPLISQVPG ETLRIYLRQE DATA SEQUENCE LGNKLGILDD SQLE 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 115 T HA 0.000 nan 4.350 nan 0.000 0.228 115 T C 0.000 174.712 174.700 0.020 0.000 1.109 115 T CA 0.000 62.126 62.100 0.044 0.000 1.349 115 T CB 0.000 68.919 68.868 0.085 0.000 0.612 116 L N 1.787 122.990 121.223 -0.033 0.000 2.083 116 L HA 0.087 4.423 4.340 -0.008 0.000 0.209 116 L C 1.863 178.654 176.870 -0.131 0.000 1.083 116 L CA 1.835 56.607 54.840 -0.113 0.000 0.752 116 L CB -0.789 41.156 42.059 -0.190 0.000 0.899 116 L HN 0.846 nan 8.230 nan 0.000 0.433 117 Y N -0.324 119.952 120.300 -0.040 0.000 2.145 117 Y HA -0.298 4.246 4.550 -0.010 0.000 0.286 117 Y C 2.681 178.547 175.900 -0.057 0.000 1.145 117 Y CA 1.816 59.881 58.100 -0.058 0.000 1.148 117 Y CB -0.337 38.093 38.460 -0.050 0.000 0.981 117 Y HN 0.303 nan 8.280 nan 0.000 0.507 118 Q N -0.041 119.837 119.800 0.131 0.000 2.050 118 Q HA -0.197 4.138 4.340 -0.008 0.000 0.202 118 Q C 2.289 178.300 176.000 0.019 0.000 0.980 118 Q CA 1.737 57.580 55.803 0.067 0.000 0.840 118 Q CB -0.362 28.414 28.738 0.064 0.000 0.898 118 Q HN 0.513 nan 8.270 nan 0.000 0.424 119 L N -0.172 121.044 121.223 -0.012 0.000 2.027 119 L HA -0.175 4.160 4.340 -0.008 0.000 0.206 119 L C 2.456 179.221 176.870 -0.176 0.000 1.074 119 L CA 0.749 55.534 54.840 -0.092 0.000 0.745 119 L CB -0.328 41.685 42.059 -0.075 0.000 0.898 119 L HN 0.335 nan 8.230 nan 0.000 0.433 120 M N -0.812 118.727 119.600 -0.101 0.000 2.229 120 M HA -0.191 4.285 4.480 -0.008 0.000 0.264 120 M C 1.834 178.113 176.300 -0.034 0.000 1.063 120 M CA 1.457 56.720 55.300 -0.062 0.000 1.114 120 M CB -1.164 31.365 32.600 -0.118 0.000 1.387 120 M HN 0.236 nan 8.290 nan 0.000 0.420 121 D N 0.165 120.545 120.400 -0.034 0.000 2.117 121 D HA -0.093 4.542 4.640 -0.008 0.000 0.198 121 D C 2.048 178.339 176.300 -0.015 0.000 0.982 121 D CA 1.684 55.678 54.000 -0.010 0.000 0.828 121 D CB -0.171 40.633 40.800 0.007 0.000 0.967 121 D HN 0.322 nan 8.370 nan 0.000 0.464 122 G N 0.512 109.277 108.800 -0.058 0.000 2.446 122 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.217 122 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.217 122 G C 1.751 176.509 174.900 -0.237 0.000 1.168 122 G CA 0.600 45.681 45.100 -0.031 0.000 0.771 122 G HN 0.337 nan 8.290 nan 0.000 0.551 123 L N 0.481 121.342 121.223 -0.603 0.000 2.042 123 L HA -0.150 4.185 4.340 -0.008 0.000 0.210 123 L C 2.781 179.373 176.870 -0.462 0.000 1.076 123 L CA 1.403 55.797 54.840 -0.743 0.000 0.749 123 L CB -0.447 41.205 42.059 -0.678 0.000 0.893 123 L HN 0.360 nan 8.230 nan 0.000 0.432 124 N N -0.631 118.071 118.700 0.004 0.000 2.104 124 N HA -0.190 4.545 4.740 -0.008 0.000 0.190 124 N C 1.597 177.167 175.510 0.100 0.000 1.024 124 N CA 2.047 55.230 53.050 0.222 0.000 0.853 124 N CB 0.106 38.764 38.487 0.285 0.000 1.008 124 N HN 0.270 nan 8.380 nan 0.000 0.424 125 T N 0.572 115.168 114.554 0.069 0.000 2.746 125 T HA -0.142 4.203 4.350 -0.008 0.000 0.267 125 T C 1.508 176.275 174.700 0.112 0.000 1.039 125 T CA 1.119 63.274 62.100 0.092 0.000 1.142 125 T CB -0.526 68.405 68.868 0.106 0.000 0.866 125 T HN 0.310 nan 8.240 nan 0.000 0.444 126 F N 1.034 120.960 119.950 -0.040 0.000 2.126 126 F HA -0.134 4.389 4.527 -0.008 0.000 0.299 126 F C 1.939 177.730 175.800 -0.016 0.000 1.096 126 F CA 1.064 59.042 58.000 -0.037 0.000 1.255 126 F CB -0.690 38.287 39.000 -0.037 0.000 0.997 126 F HN 0.297 nan 8.300 nan 0.000 0.479 127 Y N 0.105 120.303 120.300 -0.171 0.000 2.200 127 Y HA -0.239 4.309 4.550 -0.004 0.000 0.290 127 Y C 2.698 178.499 175.900 -0.165 0.000 1.137 127 Y CA 1.100 59.029 58.100 -0.286 0.000 1.163 127 Y CB -0.583 37.748 38.460 -0.214 0.000 0.988 127 Y HN 0.136 nan 8.280 nan 0.000 0.518 128 Q N 0.157 120.005 119.800 0.081 0.000 2.119 128 Q HA -0.230 4.105 4.340 -0.008 0.000 0.201 128 Q C 2.143 178.151 176.000 0.013 0.000 0.972 128 Q CA 1.393 57.227 55.803 0.053 0.000 0.847 128 Q CB -0.165 28.611 28.738 0.064 0.000 0.903 128 Q HN 0.627 nan 8.270 nan 0.000 0.433 129 Q N -0.234 119.558 119.800 -0.013 0.000 2.119 129 Q HA -0.092 4.243 4.340 -0.008 0.000 0.201 129 Q C 2.202 178.168 176.000 -0.056 0.000 0.972 129 Q CA 1.277 57.068 55.803 -0.020 0.000 0.847 129 Q CB 0.085 28.829 28.738 0.010 0.000 0.903 129 Q HN 0.200 nan 8.270 nan 0.000 0.433 130 S N 1.161 116.763 115.700 -0.163 0.000 2.399 130 S HA -0.131 4.334 4.470 -0.008 0.000 0.231 130 S C 1.754 176.385 174.600 0.052 0.000 1.022 130 S CA 0.739 58.865 58.200 -0.125 0.000 0.983 130 S CB -0.195 62.805 63.200 -0.333 0.000 0.803 130 S HN 0.247 nan 8.310 nan 0.000 0.480 131 L N 1.528 122.786 121.223 0.058 0.000 2.265 131 L HA -0.030 4.305 4.340 -0.008 0.000 0.215 131 L C 1.685 178.546 176.870 -0.014 0.000 1.117 131 L CA 1.566 56.425 54.840 0.032 0.000 0.782 131 L CB -0.361 41.717 42.059 0.031 0.000 0.914 131 L HN 0.149 nan 8.230 nan 0.000 0.441 132 Q N -0.766 119.033 119.800 -0.001 0.000 2.319 132 Q HA 0.168 4.503 4.340 -0.008 0.000 0.202 132 Q C 0.166 176.163 176.000 -0.004 0.000 0.896 132 Q CA 0.148 55.948 55.803 -0.005 0.000 0.942 132 Q CB 0.238 28.975 28.738 -0.002 0.000 1.083 132 Q HN 0.549 nan 8.270 nan 0.000 0.510 133 Q N 0.417 120.219 119.800 0.004 0.000 2.212 133 Q HA 0.195 4.530 4.340 -0.008 0.000 0.238 133 Q C -1.601 174.403 176.000 0.008 0.000 0.955 133 Q CA -1.814 53.998 55.803 0.015 0.000 0.906 133 Q CB 0.502 29.260 28.738 0.033 0.000 1.215 133 Q HN -0.113 nan 8.270 nan 0.000 0.478 134 P HA -0.163 nan 4.420 nan 0.000 0.216 134 P C 1.426 178.732 177.300 0.010 0.000 1.150 134 P CA 0.837 63.941 63.100 0.007 0.000 0.843 134 P CB 0.161 31.870 31.700 0.015 0.000 0.787 135 V N -0.145 119.798 119.914 0.048 0.000 2.568 135 V HA -0.164 3.951 4.120 -0.008 0.000 0.253 135 V C 1.747 177.874 176.094 0.055 0.000 1.072 135 V CA 2.147 64.504 62.300 0.094 0.000 1.084 135 V CB -1.239 30.683 31.823 0.166 0.000 0.676 135 V HN 0.099 nan 8.190 nan 0.000 0.469 136 A N -1.355 121.426 122.820 -0.066 0.000 2.415 136 A HA 0.167 4.482 4.320 -0.008 0.000 0.248 136 A C 1.843 179.226 177.584 -0.335 0.000 1.299 136 A CA 0.761 52.529 52.037 -0.448 0.000 0.899 136 A CB -0.519 18.251 19.000 -0.383 0.000 0.997 136 A HN 0.506 nan 8.150 nan 0.000 0.506 137 T N 0.756 115.206 114.554 -0.172 0.000 2.720 137 T HA -0.188 4.158 4.350 -0.008 0.000 0.268 137 T C 2.374 176.994 174.700 -0.132 0.000 1.037 137 T CA 2.133 64.163 62.100 -0.117 0.000 1.144 137 T CB -0.276 68.556 68.868 -0.061 0.000 0.864 137 T HN 0.818 nan 8.240 nan 0.000 0.444 138 S N 1.802 117.412 115.700 -0.151 0.000 2.406 138 S HA 0.108 4.573 4.470 -0.008 0.000 0.228 138 S C 2.410 176.920 174.600 -0.150 0.000 1.020 138 S CA 0.755 58.885 58.200 -0.116 0.000 0.965 138 S CB -0.532 62.618 63.200 -0.084 0.000 0.798 138 S HN 0.503 nan 8.310 nan 0.000 0.488 139 A N 2.577 125.183 122.820 -0.357 0.000 1.898 139 A HA 0.010 4.325 4.320 -0.008 0.000 0.216 139 A C 2.413 179.914 177.584 -0.138 0.000 1.181 139 A CA 1.154 52.979 52.037 -0.353 0.000 0.620 139 A CB -0.565 17.895 19.000 -0.900 0.000 0.819 139 A HN 0.541 nan 8.150 nan 0.000 0.442 140 R N -0.882 119.516 120.500 -0.170 0.000 2.081 140 R HA -0.171 4.164 4.340 -0.008 0.000 0.235 140 R C 2.511 178.778 176.300 -0.055 0.000 1.131 140 R CA 1.600 57.648 56.100 -0.087 0.000 0.960 140 R CB -0.336 29.920 30.300 -0.074 0.000 0.856 140 R HN 0.770 nan 8.270 nan 0.000 0.436 141 Q N 0.016 119.789 119.800 -0.045 0.000 2.084 141 Q HA -0.239 4.096 4.340 -0.008 0.000 0.202 141 Q C 1.912 177.913 176.000 0.001 0.000 0.978 141 Q CA 1.683 57.471 55.803 -0.025 0.000 0.844 141 Q CB -0.211 28.518 28.738 -0.016 0.000 0.898 141 Q HN 0.376 nan 8.270 nan 0.000 0.426 142 Y N 0.679 120.936 120.300 -0.071 0.000 2.128 142 Y HA -0.255 4.290 4.550 -0.008 0.000 0.284 142 Y C 1.644 177.526 175.900 -0.030 0.000 1.154 142 Y CA 1.866 59.941 58.100 -0.042 0.000 1.149 142 Y CB -0.274 38.165 38.460 -0.034 0.000 0.976 142 Y HN 0.123 nan 8.280 nan 0.000 0.505 143 L N 0.126 121.260 121.223 -0.149 0.000 2.083 143 L HA -0.191 4.144 4.340 -0.008 0.000 0.209 143 L C 2.605 179.338 176.870 -0.227 0.000 1.083 143 L CA 1.900 56.603 54.840 -0.228 0.000 0.752 143 L CB -0.629 41.384 42.059 -0.077 0.000 0.899 143 L HN 0.317 nan 8.230 nan 0.000 0.433 144 E N 0.669 120.766 120.200 -0.171 0.000 2.072 144 E HA -0.224 4.122 4.350 -0.008 0.000 0.191 144 E C 2.112 178.624 176.600 -0.148 0.000 0.985 144 E CA 1.056 57.363 56.400 -0.155 0.000 0.801 144 E CB 0.159 29.788 29.700 -0.119 0.000 0.750 144 E HN 0.375 nan 8.360 nan 0.000 0.452 145 K N 0.002 120.310 120.400 -0.153 0.000 2.147 145 K HA -0.057 4.258 4.320 -0.008 0.000 0.205 145 K C 2.039 178.538 176.600 -0.167 0.000 1.049 145 K CA 0.609 56.817 56.287 -0.131 0.000 0.936 145 K CB 0.041 32.485 32.500 -0.093 0.000 0.722 145 K HN -0.018 nan 8.250 nan 0.000 0.446 146 R N -0.093 120.240 120.500 -0.278 0.000 2.313 146 R HA -0.004 4.331 4.340 -0.008 0.000 0.199 146 R C 0.807 177.026 176.300 -0.135 0.000 0.958 146 R CA 0.721 56.674 56.100 -0.245 0.000 1.047 146 R CB 0.220 30.273 30.300 -0.411 0.000 0.955 146 R HN 0.471 nan 8.270 nan 0.000 0.481 147 G N 1.185 109.909 108.800 -0.125 0.000 2.143 147 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.248 147 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.248 147 G C 0.057 174.888 174.900 -0.114 0.000 0.991 147 G CA -0.049 44.993 45.100 -0.097 0.000 0.689 147 G HN 0.239 nan 8.290 nan 0.000 0.522 148 L N 2.120 123.268 121.223 -0.125 0.000 2.281 148 L HA 0.483 4.818 4.340 -0.008 0.000 0.285 148 L C 1.372 178.159 176.870 -0.139 0.000 1.074 148 L CA -0.130 54.649 54.840 -0.102 0.000 0.817 148 L CB 1.214 43.233 42.059 -0.068 0.000 1.168 148 L HN 0.413 nan 8.230 nan 0.000 0.434 149 S N 0.488 116.118 115.700 -0.117 0.000 2.600 149 S HA 0.076 4.541 4.470 -0.008 0.000 0.265 149 S C 1.023 175.562 174.600 -0.102 0.000 1.325 149 S CA -0.325 57.793 58.200 -0.136 0.000 1.002 149 S CB 0.646 63.801 63.200 -0.074 0.000 0.921 149 S HN 0.640 nan 8.310 nan 0.000 0.554 150 H N 0.160 119.222 119.070 -0.014 0.000 2.387 150 H HA -0.066 4.485 4.556 -0.008 0.000 0.299 150 H C 2.124 177.456 175.328 0.007 0.000 1.099 150 H CA 1.918 57.963 56.048 -0.005 0.000 1.315 150 H CB -0.069 29.686 29.762 -0.012 0.000 1.380 150 H HN 0.795 nan 8.280 nan 0.000 0.513 151 E N 0.467 120.738 120.200 0.118 0.000 2.077 151 E HA -0.129 4.216 4.350 -0.008 0.000 0.193 151 E C 2.176 178.822 176.600 0.078 0.000 0.989 151 E CA 1.074 57.516 56.400 0.070 0.000 0.800 151 E CB -0.175 29.547 29.700 0.037 0.000 0.746 151 E HN 0.221 nan 8.360 nan 0.000 0.452 152 V N 0.545 120.516 119.914 0.095 0.000 2.358 152 V HA -0.221 3.894 4.120 -0.008 0.000 0.246 152 V C 2.325 178.571 176.094 0.253 0.000 1.047 152 V CA 1.683 64.100 62.300 0.194 0.000 1.035 152 V CB -0.429 31.492 31.823 0.164 0.000 0.658 152 V HN 0.311 nan 8.190 nan 0.000 0.452 153 I N 0.605 121.264 120.570 0.149 0.000 2.208 153 I HA -0.276 3.889 4.170 -0.008 0.000 0.245 153 I C 2.627 178.825 176.117 0.135 0.000 1.097 153 I CA 1.648 63.027 61.300 0.131 0.000 1.363 153 I CB -0.533 37.513 38.000 0.076 0.000 1.051 153 I HN 0.297 nan 8.210 nan 0.000 0.413 154 A N 0.467 123.351 122.820 0.106 0.000 1.930 154 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 154 A C 2.440 180.047 177.584 0.038 0.000 1.175 154 A CA 1.439 53.517 52.037 0.067 0.000 0.627 154 A CB -0.589 18.438 19.000 0.046 0.000 0.815 154 A HN 0.334 nan 8.150 nan 0.000 0.443 155 R N -1.474 119.034 120.500 0.013 0.000 2.091 155 R HA -0.134 4.201 4.340 -0.008 0.000 0.238 155 R C 0.998 177.131 176.300 -0.277 0.000 1.136 155 R CA 1.915 57.918 56.100 -0.162 0.000 0.959 155 R CB -0.297 29.853 30.300 -0.250 0.000 0.856 155 R HN 0.501 nan 8.270 nan 0.000 0.437 156 F N -0.115 119.872 119.950 0.062 0.000 2.727 156 F HA 0.358 4.880 4.527 -0.008 0.000 0.302 156 F C 0.960 176.808 175.800 0.080 0.000 1.097 156 F CA 0.317 58.373 58.000 0.094 0.000 1.330 156 F CB 0.591 39.706 39.000 0.192 0.000 1.084 156 F HN 0.126 nan 8.300 nan 0.000 0.578 157 A N 0.976 123.894 122.820 0.164 0.000 2.745 157 A HA -0.268 4.047 4.320 -0.008 0.000 0.296 157 A C 0.402 178.045 177.584 0.098 0.000 1.500 157 A CA 0.175 52.279 52.037 0.111 0.000 0.766 157 A CB -2.756 16.299 19.000 0.090 0.000 1.030 157 A HN 0.381 nan 8.150 nan 0.000 0.489 158 I N -0.297 120.310 120.570 0.060 0.000 2.648 158 I HA 0.404 4.569 4.170 -0.008 0.000 0.284 158 I C 1.304 177.391 176.117 -0.050 0.000 1.153 158 I CA 1.100 62.344 61.300 -0.094 0.000 1.426 158 I CB 1.033 38.909 38.000 -0.206 0.000 1.381 158 I HN 0.554 nan 8.210 nan 0.000 0.571 159 G N 5.163 113.915 108.800 -0.079 0.000 3.176 159 G HA2 0.656 4.611 3.960 -0.008 0.000 0.272 159 G HA3 0.656 4.611 3.960 -0.008 0.000 0.272 159 G C -1.878 173.031 174.900 0.015 0.000 1.349 159 G CA -0.333 44.771 45.100 0.007 0.000 0.953 159 G HN 0.341 nan 8.290 nan 0.000 0.559 160 F N 0.531 120.389 119.950 -0.154 0.000 2.557 160 F HA 0.702 5.224 4.527 -0.008 0.000 0.316 160 F C -0.141 175.536 175.800 -0.205 0.000 1.141 160 F CA -1.385 56.501 58.000 -0.190 0.000 0.922 160 F CB 1.898 40.823 39.000 -0.125 0.000 1.194 160 F HN 0.664 nan 8.300 nan 0.000 0.443 161 A N 7.900 130.230 122.820 -0.817 0.000 2.260 161 A HA 0.687 5.002 4.320 -0.008 0.000 0.312 161 A C -2.714 174.215 177.584 -1.090 0.000 1.321 161 A CA -1.633 49.992 52.037 -0.687 0.000 0.928 161 A CB -0.322 18.332 19.000 -0.578 0.000 1.158 161 A HN 0.461 nan 8.150 nan 0.000 0.542 162 P HA 0.225 nan 4.420 nan 0.000 0.272 162 P C -2.546 174.565 177.300 -0.316 0.000 1.240 162 P CA -1.127 61.614 63.100 -0.597 0.000 0.791 162 P CB -0.171 31.458 31.700 -0.118 0.000 0.978 163 P HA 0.288 nan 4.420 nan 0.000 0.270 163 P C 0.032 177.262 177.300 -0.116 0.000 1.223 163 P CA 0.607 63.619 63.100 -0.145 0.000 0.785 163 P CB 0.257 31.917 31.700 -0.066 0.000 0.923 164 G N 0.166 108.838 108.800 -0.212 0.000 2.465 164 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.681 164 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.681 164 G C -0.685 174.118 174.900 -0.161 0.000 1.340 164 G CA -0.803 44.222 45.100 -0.125 0.000 0.884 164 G HN 0.394 nan 8.290 nan 0.000 0.650 165 W N 0.130 121.469 121.300 0.064 0.000 3.197 165 W HA 0.300 4.954 4.660 -0.009 0.000 0.274 165 W C 1.493 178.099 176.519 0.146 0.000 1.297 165 W CA 0.806 58.215 57.345 0.105 0.000 1.662 165 W CB 0.661 30.136 29.460 0.025 0.000 1.106 165 W HN 0.692 nan 8.180 nan 0.000 0.663 166 D N -2.364 118.204 120.400 0.279 0.000 2.712 166 D HA 0.011 4.646 4.640 -0.008 0.000 0.300 166 D C 0.860 177.227 176.300 0.111 0.000 1.521 166 D CA -0.037 54.083 54.000 0.200 0.000 0.790 166 D CB -1.176 39.726 40.800 0.169 0.000 1.155 166 D HN -0.082 nan 8.370 nan 0.000 0.456 167 N N 0.720 119.485 118.700 0.108 0.000 2.058 167 N HA -0.104 4.631 4.740 -0.008 0.000 0.191 167 N C 1.861 177.313 175.510 -0.098 0.000 1.037 167 N CA 1.392 54.470 53.050 0.047 0.000 0.848 167 N CB 0.060 38.669 38.487 0.202 0.000 1.021 167 N HN 0.089 nan 8.380 nan 0.000 0.422 168 V N 1.873 121.781 119.914 -0.011 0.000 2.427 168 V HA -0.156 3.959 4.120 -0.008 0.000 0.248 168 V C 2.456 178.596 176.094 0.078 0.000 1.051 168 V CA 0.836 63.152 62.300 0.028 0.000 1.048 168 V CB -0.561 31.303 31.823 0.067 0.000 0.666 168 V HN 0.171 nan 8.190 nan 0.000 0.456 169 L N 0.507 121.771 121.223 0.068 0.000 1.971 169 L HA -0.234 4.102 4.340 -0.008 0.000 0.215 169 L C 2.428 179.304 176.870 0.010 0.000 1.072 169 L CA 2.153 57.031 54.840 0.063 0.000 0.758 169 L CB -0.722 41.392 42.059 0.092 0.000 0.889 169 L HN 0.202 nan 8.230 nan 0.000 0.433 170 K N -0.869 119.517 120.400 -0.023 0.000 2.032 170 K HA -0.172 4.144 4.320 -0.008 0.000 0.209 170 K C 2.240 178.740 176.600 -0.166 0.000 1.048 170 K CA 1.986 58.231 56.287 -0.070 0.000 0.927 170 K CB -0.231 32.231 32.500 -0.063 0.000 0.712 170 K HN 0.340 nan 8.250 nan 0.000 0.441 171 R N -0.724 119.599 120.500 -0.295 0.000 2.090 171 R HA -0.025 4.310 4.340 -0.008 0.000 0.228 171 R C 1.428 177.271 176.300 -0.762 0.000 1.110 171 R CA 1.203 56.937 56.100 -0.611 0.000 0.973 171 R CB 0.083 29.797 30.300 -0.978 0.000 0.869 171 R HN 0.184 nan 8.270 nan 0.000 0.440 172 F N -2.542 117.312 119.950 -0.160 0.000 2.767 172 F HA 0.304 4.829 4.527 -0.002 0.000 0.323 172 F C 1.672 177.429 175.800 -0.072 0.000 1.091 172 F CA -0.272 57.658 58.000 -0.116 0.000 1.192 172 F CB 0.883 39.804 39.000 -0.132 0.000 1.056 172 F HN -0.047 nan 8.300 nan 0.000 0.571 173 G N -0.076 108.770 108.800 0.076 0.000 3.434 173 G HA2 0.236 4.191 3.960 -0.008 0.000 0.258 173 G HA3 0.236 4.191 3.960 -0.008 0.000 0.258 173 G C 1.642 176.553 174.900 0.019 0.000 1.128 173 G CA 0.457 45.589 45.100 0.053 0.000 0.792 173 G HN 0.392 nan 8.290 nan 0.000 0.539 174 G N 0.767 109.564 108.800 -0.004 0.000 2.446 174 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.217 174 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.217 174 G C 0.888 175.788 174.900 0.000 0.000 1.168 174 G CA 0.106 45.198 45.100 -0.013 0.000 0.771 174 G HN 0.495 nan 8.290 nan 0.000 0.551 175 N N 0.961 119.666 118.700 0.008 0.000 2.514 175 N HA 0.124 4.859 4.740 -0.008 0.000 0.277 175 N C -1.385 174.135 175.510 0.017 0.000 1.126 175 N CA -1.523 51.534 53.050 0.012 0.000 0.978 175 N CB 2.319 40.815 38.487 0.015 0.000 1.106 175 N HN -0.060 nan 8.380 nan 0.000 0.461 176 P HA -0.080 nan 4.420 nan 0.000 0.221 176 P C 0.325 177.634 177.300 0.016 0.000 1.150 176 P CA 1.329 64.438 63.100 0.015 0.000 0.800 176 P CB 0.340 32.047 31.700 0.012 0.000 0.787 177 E N 0.018 120.227 120.200 0.016 0.000 2.107 177 E HA -0.111 4.234 4.350 -0.008 0.000 0.191 177 E C 1.866 178.477 176.600 0.018 0.000 0.982 177 E CA 0.980 57.389 56.400 0.015 0.000 0.809 177 E CB -0.538 29.171 29.700 0.015 0.000 0.756 177 E HN 0.438 nan 8.360 nan 0.000 0.459 178 N N 0.502 119.216 118.700 0.024 0.000 2.250 178 N HA -0.071 4.664 4.740 -0.008 0.000 0.181 178 N C 1.871 177.399 175.510 0.031 0.000 1.017 178 N CA 0.244 53.312 53.050 0.031 0.000 0.866 178 N CB 0.040 38.556 38.487 0.048 0.000 0.985 178 N HN -0.027 nan 8.380 nan 0.000 0.429 179 R N 1.135 121.653 120.500 0.030 0.000 2.073 179 R HA -0.170 4.165 4.340 -0.008 0.000 0.234 179 R C 2.232 178.545 176.300 0.021 0.000 1.134 179 R CA 1.458 57.575 56.100 0.029 0.000 0.952 179 R CB -0.020 30.297 30.300 0.028 0.000 0.850 179 R HN 0.115 nan 8.270 nan 0.000 0.433 180 Q N -0.101 119.709 119.800 0.017 0.000 2.124 180 Q HA -0.066 4.269 4.340 -0.008 0.000 0.202 180 Q C 1.917 177.923 176.000 0.010 0.000 0.977 180 Q CA 2.185 57.996 55.803 0.013 0.000 0.850 180 Q CB -0.054 28.692 28.738 0.012 0.000 0.901 180 Q HN 0.220 nan 8.270 nan 0.000 0.429 181 S N -0.097 115.608 115.700 0.008 0.000 2.368 181 S HA -0.096 4.369 4.470 -0.008 0.000 0.225 181 S C 1.735 176.334 174.600 -0.002 0.000 1.030 181 S CA 1.204 59.403 58.200 -0.001 0.000 0.999 181 S CB -0.289 62.907 63.200 -0.006 0.000 0.844 181 S HN 0.388 nan 8.310 nan 0.000 0.459 182 L N 0.771 121.996 121.223 0.004 0.000 2.141 182 L HA -0.031 4.304 4.340 -0.008 0.000 0.209 182 L C 2.063 178.946 176.870 0.020 0.000 1.094 182 L CA 0.861 55.705 54.840 0.007 0.000 0.763 182 L CB -0.535 41.529 42.059 0.008 0.000 0.908 182 L HN 0.310 nan 8.230 nan 0.000 0.437 183 I N -0.316 120.263 120.570 0.015 0.000 2.252 183 I HA -0.263 3.903 4.170 -0.008 0.000 0.245 183 I C 1.993 178.122 176.117 0.020 0.000 1.102 183 I CA 1.153 62.461 61.300 0.013 0.000 1.385 183 I CB -0.369 37.635 38.000 0.007 0.000 1.064 183 I HN 0.245 nan 8.210 nan 0.000 0.414 184 D N 1.197 121.607 120.400 0.016 0.000 2.219 184 D HA -0.090 4.545 4.640 -0.008 0.000 0.205 184 D C 2.048 178.364 176.300 0.027 0.000 0.970 184 D CA 1.332 55.342 54.000 0.016 0.000 0.851 184 D CB 0.049 40.853 40.800 0.006 0.000 0.943 184 D HN 0.351 nan 8.370 nan 0.000 0.488 185 A N -0.112 122.728 122.820 0.032 0.000 2.238 185 A HA 0.371 4.687 4.320 -0.008 0.000 0.208 185 A C 1.797 179.450 177.584 0.115 0.000 1.177 185 A CA 1.040 53.112 52.037 0.058 0.000 0.804 185 A CB -0.144 18.874 19.000 0.031 0.000 0.823 185 A HN 0.234 nan 8.150 nan 0.000 0.482 186 G N -1.554 107.310 108.800 0.107 0.000 2.162 186 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.260 186 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.260 186 G C 0.776 175.808 174.900 0.219 0.000 0.976 186 G CA 0.733 45.922 45.100 0.149 0.000 0.655 186 G HN 0.273 nan 8.290 nan 0.000 0.533 187 M N -0.736 118.967 119.600 0.171 0.000 2.476 187 M HA 0.411 4.886 4.480 -0.008 0.000 0.262 187 M C 1.259 177.628 176.300 0.115 0.000 1.111 187 M CA 0.811 56.224 55.300 0.188 0.000 1.127 187 M CB -0.439 32.214 32.600 0.087 0.000 1.376 187 M HN 0.282 nan 8.290 nan 0.000 0.465 188 L N 0.568 121.816 121.223 0.042 0.000 2.342 188 L HA 0.657 4.992 4.340 -0.008 0.000 0.271 188 L C -0.429 176.379 176.870 -0.103 0.000 1.008 188 L CA -0.971 53.850 54.840 -0.032 0.000 0.818 188 L CB 2.181 44.235 42.059 -0.007 0.000 1.296 188 L HN -0.117 nan 8.230 nan 0.000 0.427 189 V N -1.555 118.193 119.914 -0.278 0.000 3.102 189 V HA 0.832 4.947 4.120 -0.008 0.000 0.312 189 V C -0.158 175.771 176.094 -0.275 0.000 1.135 189 V CA -0.629 61.495 62.300 -0.294 0.000 1.022 189 V CB 1.747 33.356 31.823 -0.358 0.000 1.056 189 V HN 0.830 nan 8.190 nan 0.000 0.436 190 T N -0.500 114.011 114.554 -0.072 0.000 2.949 190 T HA 0.727 5.072 4.350 -0.008 0.000 0.287 190 T C -0.263 174.551 174.700 0.189 0.000 1.034 190 T CA -0.341 61.800 62.100 0.068 0.000 1.018 190 T CB 1.320 70.217 68.868 0.047 0.000 1.135 190 T HN 1.352 nan 8.240 nan 0.000 0.532 196 S N 1.164 116.941 115.700 0.127 0.000 2.586 196 S HA 0.526 4.992 4.470 -0.008 0.000 0.274 196 S C -0.864 173.887 174.600 0.252 0.000 1.281 196 S CA -0.355 57.926 58.200 0.135 0.000 1.035 196 S CB 0.798 64.038 63.200 0.066 0.000 0.962 196 S HN 0.272 nan 8.310 nan 0.000 0.512 197 Y N -1.410 118.948 120.300 0.095 0.000 2.689 197 Y HA 0.561 5.106 4.550 -0.009 0.000 0.333 197 Y C -1.571 174.432 175.900 0.172 0.000 1.208 197 Y CA -1.575 56.617 58.100 0.154 0.000 1.055 197 Y CB 0.237 38.826 38.460 0.215 0.000 1.304 197 Y HN 0.330 nan 8.280 nan 0.000 0.455 198 D N 1.409 121.981 120.400 0.287 0.000 2.390 198 D HA 0.202 4.837 4.640 -0.008 0.000 0.249 198 D C 0.756 177.117 176.300 0.102 0.000 1.144 198 D CA -0.078 54.018 54.000 0.161 0.000 0.880 198 D CB 1.637 42.554 40.800 0.195 0.000 1.182 198 D HN 0.659 nan 8.370 nan 0.000 0.451 199 R N 2.134 122.652 120.500 0.030 0.000 2.075 199 R HA 0.058 4.394 4.340 -0.008 0.000 0.226 199 R C 0.036 176.279 176.300 -0.095 0.000 1.114 199 R CA 0.854 56.928 56.100 -0.044 0.000 0.972 199 R CB -0.073 30.183 30.300 -0.074 0.000 0.869 199 R HN 0.316 nan 8.270 nan 0.000 0.437 200 F N 1.976 121.899 119.950 -0.044 0.000 2.375 200 F HA 0.418 4.941 4.527 -0.007 0.000 0.362 200 F C -0.123 175.584 175.800 -0.154 0.000 1.129 200 F CA -0.241 57.692 58.000 -0.112 0.000 1.154 200 F CB 0.907 39.796 39.000 -0.185 0.000 1.205 200 F HN -0.139 nan 8.300 nan 0.000 0.513 201 R N 1.905 122.354 120.500 -0.086 0.000 2.575 201 R HA 0.304 4.640 4.340 -0.008 0.000 0.293 201 R C -0.474 175.692 176.300 -0.223 0.000 0.983 201 R CA -1.156 54.835 56.100 -0.181 0.000 0.887 201 R CB 1.825 31.968 30.300 -0.261 0.000 1.184 201 R HN 0.664 nan 8.270 nan 0.000 0.445 202 E N 2.158 122.173 120.200 -0.309 0.000 2.210 202 E HA -0.276 4.070 4.350 -0.008 0.000 0.201 202 E C -1.175 175.366 176.600 -0.099 0.000 1.339 202 E CA 0.708 56.974 56.400 -0.224 0.000 0.699 202 E CB -0.229 29.420 29.700 -0.085 0.000 1.126 202 E HN 0.445 nan 8.360 nan 0.000 0.355 203 R N 0.173 120.571 120.500 -0.170 0.000 2.673 203 R HA 0.420 4.756 4.340 -0.008 0.000 0.281 203 R C -0.781 175.544 176.300 0.042 0.000 0.991 203 R CA -0.929 55.155 56.100 -0.026 0.000 0.896 203 R CB 2.084 32.388 30.300 0.007 0.000 1.201 203 R HN 0.002 nan 8.270 nan 0.000 0.457 204 V N 4.633 124.628 119.914 0.136 0.000 2.470 204 V HA 0.158 4.273 4.120 -0.008 0.000 0.276 204 V C 0.331 176.425 176.094 0.001 0.000 1.040 204 V CA 0.170 62.533 62.300 0.105 0.000 1.008 204 V CB 0.888 32.791 31.823 0.134 0.000 0.990 204 V HN 0.569 nan 8.190 nan 0.000 0.477 205 M N 5.953 125.430 119.600 -0.204 0.000 2.238 205 M HA 0.498 4.973 4.480 -0.008 0.000 0.350 205 M C -0.940 175.205 176.300 -0.258 0.000 1.138 205 M CA -0.211 54.954 55.300 -0.224 0.000 1.040 205 M CB 1.014 33.296 32.600 -0.530 0.000 1.639 205 M HN 0.406 nan 8.290 nan 0.000 0.451 206 F N 4.775 124.702 119.950 -0.037 0.000 2.359 206 F HA 0.388 4.911 4.527 -0.007 0.000 0.369 206 F C -1.865 173.964 175.800 0.049 0.000 1.084 206 F CA -2.098 55.884 58.000 -0.031 0.000 1.096 206 F CB 0.821 39.572 39.000 -0.415 0.000 1.335 206 F HN 0.295 nan 8.300 nan 0.000 0.457 207 P HA 0.131 nan 4.420 nan 0.000 0.268 207 P C -0.267 177.013 177.300 -0.035 0.000 1.204 207 P CA 0.167 63.239 63.100 -0.047 0.000 0.768 207 P CB 1.332 33.012 31.700 -0.033 0.000 0.842 208 I N 4.012 124.426 120.570 -0.261 0.000 2.315 208 I HA 0.337 4.502 4.170 -0.008 0.000 0.291 208 I C 1.097 177.040 176.117 -0.289 0.000 1.006 208 I CA -0.413 60.777 61.300 -0.184 0.000 1.265 208 I CB 0.820 38.629 38.000 -0.319 0.000 1.387 208 I HN 0.148 nan 8.210 nan 0.000 0.475 209 R N 3.918 124.289 120.500 -0.216 0.000 2.711 209 R HA 0.339 4.674 4.340 -0.008 0.000 0.284 209 R C -0.727 175.451 176.300 -0.204 0.000 0.968 209 R CA -0.905 55.029 56.100 -0.277 0.000 0.924 209 R CB 1.758 31.811 30.300 -0.412 0.000 1.162 209 R HN 0.654 nan 8.270 nan 0.000 0.465 210 D N 1.027 121.307 120.400 -0.200 0.000 2.440 210 D HA 0.031 4.667 4.640 -0.008 0.000 0.269 210 D C 0.380 176.615 176.300 -0.109 0.000 1.249 210 D CA -0.298 53.651 54.000 -0.085 0.000 1.055 210 D CB 0.569 41.360 40.800 -0.014 0.000 1.104 210 D HN 0.286 nan 8.370 nan 0.000 0.561 211 K N -1.075 119.323 120.400 -0.004 0.000 2.209 211 K HA -0.048 4.267 4.320 -0.008 0.000 0.204 211 K C 1.880 178.506 176.600 0.044 0.000 1.048 211 K CA 0.947 57.273 56.287 0.065 0.000 0.940 211 K CB -0.084 32.450 32.500 0.057 0.000 0.729 211 K HN 0.271 nan 8.250 nan 0.000 0.451 212 R N -0.340 120.114 120.500 -0.076 0.000 2.317 212 R HA 0.058 4.393 4.340 -0.008 0.000 0.208 212 R C 0.800 176.958 176.300 -0.237 0.000 0.914 212 R CA 0.472 56.516 56.100 -0.094 0.000 1.060 212 R CB 0.532 30.762 30.300 -0.117 0.000 1.015 212 R HN 0.359 nan 8.270 nan 0.000 0.498 213 G N 1.609 110.029 108.800 -0.634 0.000 2.141 213 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.242 213 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.242 213 G C -0.076 174.499 174.900 -0.542 0.000 0.982 213 G CA -0.269 44.174 45.100 -1.094 0.000 0.662 213 G HN 0.264 nan 8.290 nan 0.000 0.527 214 R N -0.013 120.279 120.500 -0.347 0.000 2.340 214 R HA 0.451 4.787 4.340 -0.008 0.000 0.300 214 R C 0.553 176.744 176.300 -0.180 0.000 1.069 214 R CA -0.569 55.417 56.100 -0.190 0.000 0.984 214 R CB 1.476 31.710 30.300 -0.109 0.000 1.003 214 R HN 0.081 nan 8.270 nan 0.000 0.459 215 V N 5.797 125.608 119.914 -0.171 0.000 2.485 215 V HA -0.022 4.093 4.120 -0.008 0.000 0.287 215 V C 1.457 177.382 176.094 -0.282 0.000 1.022 215 V CA 0.564 62.697 62.300 -0.279 0.000 1.067 215 V CB 0.221 31.865 31.823 -0.298 0.000 0.967 215 V HN 0.785 nan 8.190 nan 0.000 0.479 216 I N 1.727 122.060 120.570 -0.395 0.000 4.288 216 I HA 0.715 4.881 4.170 -0.008 0.000 0.331 216 I C 0.734 176.489 176.117 -0.603 0.000 1.322 216 I CA 0.266 61.339 61.300 -0.380 0.000 1.149 216 I CB 0.758 38.626 38.000 -0.219 0.000 1.112 216 I HN 0.642 nan 8.210 nan 0.000 0.403 217 G N 0.740 109.005 108.800 -0.892 0.000 2.441 217 G HA2 0.555 4.511 3.960 -0.008 0.000 0.294 217 G HA3 0.555 4.511 3.960 -0.008 0.000 0.294 217 G C -2.010 172.286 174.900 -1.006 0.000 1.393 217 G CA -0.569 43.959 45.100 -0.952 0.000 0.796 217 G HN 0.034 nan 8.290 nan 0.000 0.494 218 F N -0.577 119.168 119.950 -0.341 0.000 2.599 218 F HA 0.709 5.230 4.527 -0.010 0.000 0.311 218 F C 0.687 176.390 175.800 -0.162 0.000 1.076 218 F CA -0.470 57.358 58.000 -0.287 0.000 0.937 218 F CB 2.808 41.525 39.000 -0.472 0.000 1.282 218 F HN 0.729 nan 8.300 nan 0.000 0.460 219 G N -0.024 108.775 108.800 -0.001 0.000 2.388 219 G HA2 0.587 4.543 3.960 -0.008 0.000 0.330 219 G HA3 0.587 4.543 3.960 -0.008 0.000 0.330 219 G C -0.957 174.043 174.900 0.167 0.000 1.142 219 G CA -0.939 44.116 45.100 -0.075 0.000 0.908 219 G HN 0.928 nan 8.290 nan 0.000 0.473 220 G N 0.923 109.988 108.800 0.442 0.000 2.707 220 G HA2 0.540 4.495 3.960 -0.008 0.000 0.299 220 G HA3 0.540 4.495 3.960 -0.008 0.000 0.299 220 G C -0.746 174.396 174.900 0.403 0.000 1.442 220 G CA -0.734 44.633 45.100 0.446 0.000 1.009 220 G HN 0.619 nan 8.290 nan 0.000 0.515 221 R N 2.586 123.321 120.500 0.392 0.000 2.294 221 R HA 0.487 4.822 4.340 -0.008 0.000 0.319 221 R C 0.544 176.844 176.300 0.000 0.000 0.984 221 R CA -0.476 55.743 56.100 0.197 0.000 0.861 221 R CB 1.427 31.925 30.300 0.330 0.000 1.104 221 R HN 0.550 nan 8.270 nan 0.000 0.451 222 V N 3.515 123.355 119.914 -0.125 0.000 2.872 222 V HA 0.077 4.192 4.120 -0.008 0.000 0.307 222 V C 0.821 176.814 176.094 -0.169 0.000 1.072 222 V CA 0.131 62.353 62.300 -0.130 0.000 1.148 222 V CB 0.708 32.441 31.823 -0.149 0.000 0.954 222 V HN 0.880 nan 8.190 nan 0.000 0.490 223 L N 3.084 124.240 121.223 -0.111 0.000 2.638 223 L HA 0.445 4.780 4.340 -0.008 0.000 0.232 223 L C 1.497 178.315 176.870 -0.087 0.000 1.099 223 L CA 0.726 55.490 54.840 -0.127 0.000 0.883 223 L CB 0.243 42.281 42.059 -0.034 0.000 1.136 223 L HN 0.982 nan 8.230 nan 0.000 0.492 224 G N -0.894 107.860 108.800 -0.077 0.000 3.039 224 G HA2 0.139 4.095 3.960 -0.008 0.000 0.159 224 G HA3 0.139 4.095 3.960 -0.008 0.000 0.159 224 G C 0.137 174.992 174.900 -0.074 0.000 1.284 224 G CA -0.307 44.755 45.100 -0.063 0.000 0.996 224 G HN 0.027 nan 8.290 nan 0.000 0.592 225 N N 0.564 119.227 118.700 -0.062 0.000 2.282 225 N HA 0.155 4.891 4.740 -0.008 0.000 0.240 225 N C -0.678 174.798 175.510 -0.057 0.000 1.182 225 N CA -0.220 52.795 53.050 -0.057 0.000 0.874 225 N CB 1.025 39.489 38.487 -0.038 0.000 1.126 225 N HN 0.383 nan 8.380 nan 0.000 0.516 226 D N 0.952 121.309 120.400 -0.072 0.000 2.377 226 D HA 0.176 4.812 4.640 -0.008 0.000 0.245 226 D C 0.638 176.894 176.300 -0.074 0.000 1.196 226 D CA 0.211 54.170 54.000 -0.069 0.000 0.962 226 D CB 1.107 41.852 40.800 -0.091 0.000 1.127 226 D HN 0.178 nan 8.370 nan 0.000 0.471 227 T N -1.933 112.585 114.554 -0.060 0.000 2.844 227 T HA 0.622 4.967 4.350 -0.008 0.000 0.274 227 T C -2.284 172.375 174.700 -0.069 0.000 0.991 227 T CA -1.335 60.729 62.100 -0.060 0.000 0.983 227 T CB 0.424 69.270 68.868 -0.035 0.000 1.310 227 T HN 0.383 nan 8.240 nan 0.000 0.596 228 P HA -0.033 nan 4.420 nan 0.000 0.266 228 P C 0.502 177.751 177.300 -0.083 0.000 1.162 228 P CA 0.118 63.192 63.100 -0.043 0.000 0.758 228 P CB 0.754 32.453 31.700 -0.001 0.000 0.774 229 K N 3.452 123.774 120.400 -0.130 0.000 2.044 229 K HA -0.172 4.144 4.320 -0.008 0.000 0.210 229 K C 0.055 176.418 176.600 -0.394 0.000 1.049 229 K CA 1.456 57.564 56.287 -0.297 0.000 0.927 229 K CB -0.598 31.686 32.500 -0.360 0.000 0.713 229 K HN 0.560 nan 8.250 nan 0.000 0.443 230 Y N 0.323 120.627 120.300 0.007 0.000 2.328 230 Y HA 0.420 4.965 4.550 -0.008 0.000 0.337 230 Y C -0.890 175.062 175.900 0.086 0.000 0.966 230 Y CA -1.451 56.685 58.100 0.060 0.000 1.136 230 Y CB 1.574 40.023 38.460 -0.018 0.000 1.170 230 Y HN -0.012 nan 8.280 nan 0.000 0.470 231 L N 4.861 126.251 121.223 0.278 0.000 2.333 231 L HA 0.519 4.854 4.340 -0.008 0.000 0.280 231 L C -1.189 175.913 176.870 0.386 0.000 1.004 231 L CA -0.616 54.338 54.840 0.189 0.000 0.820 231 L CB 1.179 43.180 42.059 -0.096 0.000 1.247 231 L HN 0.599 nan 8.230 nan 0.000 0.416 232 N N 2.196 121.107 118.700 0.352 0.000 2.430 232 N HA 0.497 5.232 4.740 -0.008 0.000 0.292 232 N C -0.611 175.192 175.510 0.489 0.000 1.051 232 N CA -0.660 52.648 53.050 0.430 0.000 0.917 232 N CB 1.278 39.982 38.487 0.362 0.000 1.164 232 N HN 0.748 nan 8.380 nan 0.000 0.484 233 S N 1.889 117.929 115.700 0.566 0.000 2.568 233 S HA 0.216 4.681 4.470 -0.008 0.000 0.282 233 S C -2.253 172.600 174.600 0.422 0.000 1.338 233 S CA -1.100 57.405 58.200 0.509 0.000 1.045 233 S CB 0.458 63.870 63.200 0.353 0.000 0.873 233 S HN 0.355 nan 8.310 nan 0.000 0.516 234 P HA 0.200 nan 4.420 nan 0.000 0.272 234 P C -0.489 176.865 177.300 0.089 0.000 1.240 234 P CA -0.406 62.783 63.100 0.149 0.000 0.791 234 P CB 0.315 32.075 31.700 0.100 0.000 0.978 235 E N -0.024 120.109 120.200 -0.111 0.000 2.392 235 E HA 0.246 4.591 4.350 -0.008 0.000 0.264 235 E C 0.624 177.132 176.600 -0.152 0.000 1.024 235 E CA 0.280 56.505 56.400 -0.291 0.000 0.903 235 E CB 0.315 29.828 29.700 -0.312 0.000 0.963 235 E HN 0.535 nan 8.360 nan 0.000 0.432 236 T N -1.665 112.760 114.554 -0.215 0.000 2.626 236 T HA 0.144 4.490 4.350 -0.008 0.000 0.279 236 T C 0.595 175.133 174.700 -0.269 0.000 0.983 236 T CA -0.805 61.207 62.100 -0.147 0.000 1.059 236 T CB 0.984 69.814 68.868 -0.064 0.000 1.396 236 T HN 0.266 nan 8.240 nan 0.000 0.519 237 D N -0.172 120.161 120.400 -0.113 0.000 2.269 237 D HA -0.009 4.626 4.640 -0.008 0.000 0.208 237 D C 1.612 177.903 176.300 -0.015 0.000 0.963 237 D CA 1.014 55.008 54.000 -0.009 0.000 0.864 237 D CB -0.145 40.665 40.800 0.016 0.000 0.936 237 D HN 0.649 nan 8.370 nan 0.000 0.505 238 I N -3.853 116.636 120.570 -0.135 0.000 4.057 238 I HA 0.272 4.437 4.170 -0.008 0.000 0.334 238 I C -0.397 175.713 176.117 -0.012 0.000 1.308 238 I CA -0.409 60.829 61.300 -0.103 0.000 1.125 238 I CB 0.415 38.185 38.000 -0.384 0.000 1.034 238 I HN -0.247 nan 8.210 nan 0.000 0.401 239 F N 2.998 122.725 119.950 -0.372 0.000 2.553 239 F HA 0.553 5.075 4.527 -0.007 0.000 0.335 239 F C -1.492 174.033 175.800 -0.458 0.000 1.148 239 F CA -1.337 56.492 58.000 -0.284 0.000 0.963 239 F CB 0.756 39.643 39.000 -0.188 0.000 1.217 239 F HN 0.019 nan 8.300 nan 0.000 0.441 240 H N 5.432 124.462 119.070 -0.067 0.000 2.762 240 H HA 0.342 4.893 4.556 -0.008 0.000 0.310 240 H C 0.727 175.939 175.328 -0.192 0.000 1.004 240 H CA -0.596 55.329 56.048 -0.205 0.000 1.267 240 H CB 1.709 31.428 29.762 -0.072 0.000 1.437 240 H HN 0.567 nan 8.280 nan 0.000 0.498 241 K N 2.038 122.267 120.400 -0.284 0.000 2.209 241 K HA -0.082 4.234 4.320 -0.008 0.000 0.204 241 K C 1.975 178.658 176.600 0.138 0.000 1.048 241 K CA 1.167 57.410 56.287 -0.075 0.000 0.940 241 K CB 0.211 32.635 32.500 -0.127 0.000 0.729 241 K HN 0.737 nan 8.250 nan 0.000 0.451 242 G N 1.325 110.131 108.800 0.009 0.000 2.813 242 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.209 242 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.209 242 G C 1.187 175.830 174.900 -0.427 0.000 1.150 242 G CA -0.032 44.958 45.100 -0.183 0.000 0.785 242 G HN 0.327 nan 8.290 nan 0.000 0.535 243 R N -1.072 119.376 120.500 -0.086 0.000 2.487 243 R HA 0.301 4.636 4.340 -0.008 0.000 0.272 243 R C 0.152 176.554 176.300 0.169 0.000 0.928 243 R CA -0.230 55.842 56.100 -0.048 0.000 1.077 243 R CB 0.316 30.599 30.300 -0.028 0.000 1.265 243 R HN 0.241 nan 8.270 nan 0.000 0.537 244 Q N 1.202 121.180 119.800 0.297 0.000 2.387 244 Q HA 0.564 4.899 4.340 -0.008 0.000 0.273 244 Q C -1.333 174.836 176.000 0.282 0.000 1.089 244 Q CA -0.861 55.114 55.803 0.285 0.000 0.824 244 Q CB 3.089 32.005 28.738 0.296 0.000 1.367 244 Q HN 0.067 nan 8.270 nan 0.000 0.443 245 L N 1.735 123.061 121.223 0.172 0.000 2.381 245 L HA 0.407 4.742 4.340 -0.008 0.000 0.274 245 L C -0.944 176.008 176.870 0.137 0.000 0.988 245 L CA -0.999 53.894 54.840 0.090 0.000 0.824 245 L CB 1.253 43.308 42.059 -0.007 0.000 1.263 245 L HN 0.624 nan 8.230 nan 0.000 0.410 246 Y N 2.446 122.792 120.300 0.077 0.000 2.610 246 Y HA 0.317 4.862 4.550 -0.008 0.000 0.332 246 Y C 1.258 177.229 175.900 0.119 0.000 1.201 246 Y CA 1.610 59.776 58.100 0.110 0.000 1.465 246 Y CB 0.968 39.508 38.460 0.132 0.000 1.283 246 Y HN 0.807 nan 8.280 nan 0.000 0.563 247 G N 3.930 112.478 108.800 -0.421 0.000 2.241 247 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.244 247 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.244 247 G C 0.668 175.551 174.900 -0.029 0.000 0.998 247 G CA 0.424 45.455 45.100 -0.114 0.000 0.621 247 G HN 0.758 nan 8.290 nan 0.000 0.519 248 L N 0.125 121.343 121.223 -0.009 0.000 2.093 248 L HA 0.213 4.548 4.340 -0.008 0.000 0.208 248 L C 2.339 179.212 176.870 0.006 0.000 1.085 248 L CA 2.712 57.557 54.840 0.009 0.000 0.755 248 L CB -0.724 41.352 42.059 0.028 0.000 0.904 248 L HN 0.454 nan 8.230 nan 0.000 0.435 249 Y N 0.728 120.970 120.300 -0.097 0.000 2.145 249 Y HA -0.273 4.272 4.550 -0.007 0.000 0.286 249 Y C 2.277 178.099 175.900 -0.130 0.000 1.145 249 Y CA 2.221 60.258 58.100 -0.105 0.000 1.148 249 Y CB -0.270 38.118 38.460 -0.121 0.000 0.981 249 Y HN 0.330 nan 8.280 nan 0.000 0.507 250 E N 0.456 120.459 120.200 -0.328 0.000 2.110 250 E HA -0.134 4.212 4.350 -0.008 0.000 0.193 250 E C 2.387 178.796 176.600 -0.318 0.000 0.988 250 E CA 1.371 57.493 56.400 -0.462 0.000 0.804 250 E CB -0.590 28.793 29.700 -0.529 0.000 0.745 250 E HN 0.559 nan 8.360 nan 0.000 0.458 251 A N 0.781 123.502 122.820 -0.165 0.000 1.902 251 A HA -0.251 4.065 4.320 -0.008 0.000 0.217 251 A C 2.036 179.557 177.584 -0.106 0.000 1.181 251 A CA 1.542 53.532 52.037 -0.078 0.000 0.623 251 A CB -0.395 18.604 19.000 -0.001 0.000 0.818 251 A HN 0.204 nan 8.150 nan 0.000 0.443 252 Q N -1.592 118.121 119.800 -0.144 0.000 2.311 252 Q HA -0.117 4.219 4.340 -0.008 0.000 0.203 252 Q C 2.117 178.005 176.000 -0.186 0.000 0.954 252 Q CA 1.058 56.785 55.803 -0.128 0.000 0.885 252 Q CB -0.016 28.672 28.738 -0.084 0.000 0.963 252 Q HN 0.679 nan 8.270 nan 0.000 0.471 253 Q N 0.970 120.574 119.800 -0.328 0.000 2.224 253 Q HA -0.162 4.173 4.340 -0.008 0.000 0.203 253 Q C 1.291 177.168 176.000 -0.204 0.000 0.970 253 Q CA 1.371 56.976 55.803 -0.329 0.000 0.865 253 Q CB 0.060 28.466 28.738 -0.552 0.000 0.922 253 Q HN 0.261 nan 8.270 nan 0.000 0.445 254 D N -0.729 119.565 120.400 -0.177 0.000 2.348 254 D HA -0.037 4.598 4.640 -0.008 0.000 0.211 254 D C -0.644 175.617 176.300 -0.066 0.000 0.998 254 D CA 0.246 54.181 54.000 -0.108 0.000 0.873 254 D CB 0.269 41.011 40.800 -0.096 0.000 0.925 254 D HN 0.081 nan 8.370 nan 0.000 0.524 255 N N -0.820 117.840 118.700 -0.068 0.000 3.466 255 N HA 0.117 4.852 4.740 -0.008 0.000 0.217 255 N C 0.312 175.794 175.510 -0.047 0.000 1.265 255 N CA 0.341 53.364 53.050 -0.045 0.000 0.887 255 N CB 0.501 38.972 38.487 -0.026 0.000 1.626 255 N HN -0.087 nan 8.380 nan 0.000 0.700 256 A N 2.902 125.695 122.820 -0.045 0.000 1.927 256 A HA -0.146 4.169 4.320 -0.008 0.000 0.220 256 A C 0.785 178.353 177.584 -0.026 0.000 1.185 256 A CA 1.662 53.677 52.037 -0.038 0.000 0.639 256 A CB -0.082 18.901 19.000 -0.029 0.000 0.820 256 A HN 0.639 nan 8.150 nan 0.000 0.451 257 E N -0.081 120.104 120.200 -0.024 0.000 2.873 257 E HA 0.318 4.663 4.350 -0.008 0.000 0.232 257 E C -2.852 173.732 176.600 -0.027 0.000 1.123 257 E CA -2.513 53.876 56.400 -0.019 0.000 0.809 257 E CB 0.920 30.613 29.700 -0.012 0.000 1.366 257 E HN 0.161 nan 8.360 nan 0.000 0.400 258 P HA -0.047 nan 4.420 nan 0.000 0.263 258 P C 0.203 177.459 177.300 -0.073 0.000 1.175 258 P CA 0.264 63.335 63.100 -0.048 0.000 0.761 258 P CB 0.566 32.248 31.700 -0.029 0.000 0.794 259 N N 2.661 121.293 118.700 -0.113 0.000 2.244 259 N HA -0.097 4.638 4.740 -0.008 0.000 0.183 259 N C 0.699 176.120 175.510 -0.149 0.000 1.016 259 N CA 0.922 53.900 53.050 -0.120 0.000 0.866 259 N CB 0.128 38.535 38.487 -0.133 0.000 0.980 259 N HN 0.546 nan 8.380 nan 0.000 0.430 260 R N -0.298 120.063 120.500 -0.232 0.000 2.692 260 R HA 0.525 4.860 4.340 -0.008 0.000 0.269 260 R C -1.853 174.346 176.300 -0.167 0.000 1.030 260 R CA -0.675 55.298 56.100 -0.211 0.000 0.882 260 R CB 1.162 31.311 30.300 -0.253 0.000 1.250 260 R HN -0.149 nan 8.270 nan 0.000 0.465 261 L N 1.931 123.116 121.223 -0.063 0.000 2.386 261 L HA 0.509 4.844 4.340 -0.008 0.000 0.271 261 L C -1.226 175.672 176.870 0.048 0.000 0.993 261 L CA -1.329 53.538 54.840 0.045 0.000 0.819 261 L CB 2.227 44.263 42.059 -0.038 0.000 1.294 261 L HN 0.515 nan 8.230 nan 0.000 0.414 262 L N 4.229 125.541 121.223 0.149 0.000 2.280 262 L HA 0.506 4.841 4.340 -0.008 0.000 0.287 262 L C -0.667 176.171 176.870 -0.053 0.000 1.023 262 L CA -0.252 54.620 54.840 0.053 0.000 0.819 262 L CB 1.610 43.749 42.059 0.133 0.000 1.212 262 L HN 0.256 nan 8.230 nan 0.000 0.420 263 V N 6.403 126.231 119.914 -0.142 0.000 2.385 263 V HA 0.496 4.612 4.120 -0.008 0.000 0.269 263 V C 0.305 176.259 176.094 -0.234 0.000 1.043 263 V CA -0.296 61.893 62.300 -0.186 0.000 0.906 263 V CB 1.110 32.794 31.823 -0.232 0.000 0.995 263 V HN 0.663 nan 8.190 nan 0.000 0.467 264 V N 2.181 121.983 119.914 -0.188 0.000 3.204 264 V HA 0.640 4.755 4.120 -0.008 0.000 0.316 264 V C 1.075 177.044 176.094 -0.209 0.000 1.160 264 V CA -0.474 61.706 62.300 -0.200 0.000 1.044 264 V CB 1.853 33.587 31.823 -0.148 0.000 1.136 264 V HN 0.618 nan 8.190 nan 0.000 0.455 265 E N 1.234 121.310 120.200 -0.207 0.000 2.028 265 E HA 0.227 4.572 4.350 -0.008 0.000 0.191 265 E C 0.799 177.250 176.600 -0.248 0.000 0.988 265 E CA 1.820 58.099 56.400 -0.201 0.000 0.799 265 E CB -0.460 29.132 29.700 -0.181 0.000 0.755 265 E HN 1.154 nan 8.360 nan 0.000 0.447 266 G N -2.460 106.137 108.800 -0.339 0.000 2.788 266 G HA2 0.288 4.243 3.960 -0.008 0.000 0.293 266 G HA3 0.288 4.243 3.960 -0.008 0.000 0.293 266 G C -0.209 174.358 174.900 -0.555 0.000 1.392 266 G CA -0.192 44.598 45.100 -0.516 0.000 0.810 266 G HN 0.212 nan 8.290 nan 0.000 0.508 267 Y N -1.170 118.728 120.300 -0.670 0.000 2.256 267 Y HA -0.046 4.501 4.550 -0.007 0.000 0.288 267 Y C 2.703 178.190 175.900 -0.687 0.000 1.155 267 Y CA 1.361 58.881 58.100 -0.966 0.000 1.203 267 Y CB -0.573 36.846 38.460 -1.735 0.000 0.980 267 Y HN 0.164 nan 8.280 nan 0.000 0.530 268 M N 1.060 120.207 119.600 -0.755 0.000 2.159 268 M HA -0.193 4.282 4.480 -0.008 0.000 0.263 268 M C 1.411 177.533 176.300 -0.297 0.000 1.063 268 M CA 1.551 56.575 55.300 -0.459 0.000 1.110 268 M CB -0.936 31.379 32.600 -0.474 0.000 1.374 268 M HN 0.460 nan 8.290 nan 0.000 0.411 269 D N -0.018 120.193 120.400 -0.315 0.000 2.123 269 D HA -0.067 4.568 4.640 -0.008 0.000 0.200 269 D C 2.237 178.425 176.300 -0.187 0.000 0.976 269 D CA 0.997 54.861 54.000 -0.226 0.000 0.831 269 D CB -0.061 40.609 40.800 -0.216 0.000 0.974 269 D HN 0.192 nan 8.370 nan 0.000 0.469 270 V N 1.449 121.267 119.914 -0.159 0.000 2.295 270 V HA -0.206 3.909 4.120 -0.008 0.000 0.246 270 V C 2.741 178.736 176.094 -0.165 0.000 1.049 270 V CA 1.153 63.408 62.300 -0.075 0.000 1.024 270 V CB -0.461 31.443 31.823 0.134 0.000 0.648 270 V HN 0.044 nan 8.190 nan 0.000 0.447 271 V N 0.178 119.917 119.914 -0.291 0.000 2.427 271 V HA -0.185 3.931 4.120 -0.008 0.000 0.248 271 V C 2.656 178.658 176.094 -0.153 0.000 1.051 271 V CA 1.736 63.792 62.300 -0.408 0.000 1.048 271 V CB -1.064 30.562 31.823 -0.328 0.000 0.666 271 V HN 0.547 nan 8.190 nan 0.000 0.456 272 A N -0.102 122.650 122.820 -0.114 0.000 1.902 272 A HA -0.128 4.188 4.320 -0.008 0.000 0.217 272 A C 2.209 179.776 177.584 -0.028 0.000 1.181 272 A CA 1.636 53.642 52.037 -0.051 0.000 0.623 272 A CB -0.479 18.467 19.000 -0.090 0.000 0.818 272 A HN 0.499 nan 8.150 nan 0.000 0.443 273 L N -0.853 120.297 121.223 -0.121 0.000 2.093 273 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 273 L C 3.076 179.913 176.870 -0.055 0.000 1.085 273 L CA 0.895 55.640 54.840 -0.158 0.000 0.755 273 L CB -0.511 41.392 42.059 -0.260 0.000 0.904 273 L HN 0.432 nan 8.230 nan 0.000 0.435 274 A N -0.291 122.529 122.820 -0.001 0.000 1.940 274 A HA -0.296 4.019 4.320 -0.008 0.000 0.219 274 A C 2.213 179.833 177.584 0.060 0.000 1.176 274 A CA 1.894 53.986 52.037 0.092 0.000 0.631 274 A CB -0.527 18.669 19.000 0.327 0.000 0.814 274 A HN 0.401 nan 8.150 nan 0.000 0.446 275 Q N -1.077 118.746 119.800 0.038 0.000 2.181 275 Q HA -0.157 4.178 4.340 -0.008 0.000 0.205 275 Q C 0.703 176.578 176.000 -0.208 0.000 0.980 275 Q CA 1.733 57.498 55.803 -0.063 0.000 0.862 275 Q CB -0.528 28.173 28.738 -0.062 0.000 0.905 275 Q HN 0.733 nan 8.270 nan 0.000 0.429 276 Y N -0.994 119.256 120.300 -0.082 0.000 2.583 276 Y HA 0.352 4.897 4.550 -0.008 0.000 0.294 276 Y C 1.241 177.098 175.900 -0.070 0.000 1.170 276 Y CA 0.262 58.310 58.100 -0.087 0.000 1.265 276 Y CB 0.482 38.859 38.460 -0.138 0.000 1.119 276 Y HN 0.248 nan 8.280 nan 0.000 0.522 277 G N 0.698 109.509 108.800 0.019 0.000 2.148 277 G HA2 -0.308 3.648 3.960 -0.008 0.000 0.254 277 G HA3 -0.308 3.648 3.960 -0.008 0.000 0.254 277 G C 0.048 174.957 174.900 0.014 0.000 0.981 277 G CA -0.015 45.096 45.100 0.019 0.000 0.670 277 G HN 0.360 nan 8.290 nan 0.000 0.528 278 I N 1.494 122.029 120.570 -0.059 0.000 2.307 278 I HA 0.260 4.425 4.170 -0.008 0.000 0.287 278 I C 0.324 176.277 176.117 -0.275 0.000 1.054 278 I CA -0.572 60.582 61.300 -0.244 0.000 1.218 278 I CB 0.813 38.590 38.000 -0.371 0.000 1.398 278 I HN -0.009 nan 8.210 nan 0.000 0.475 279 N N 5.569 124.181 118.700 -0.145 0.000 2.321 279 N HA 0.079 4.815 4.740 -0.008 0.000 0.242 279 N C -0.165 175.373 175.510 0.047 0.000 1.141 279 N CA 0.136 53.178 53.050 -0.013 0.000 0.864 279 N CB 0.469 38.981 38.487 0.043 0.000 1.100 279 N HN 0.648 nan 8.380 nan 0.000 0.510 280 Y N -2.105 118.212 120.300 0.029 0.000 2.738 280 Y HA 0.644 5.189 4.550 -0.008 0.000 0.249 280 Y C 0.127 176.032 175.900 0.008 0.000 1.153 280 Y CA -1.324 56.780 58.100 0.006 0.000 1.165 280 Y CB -0.345 38.111 38.460 -0.006 0.000 1.235 280 Y HN -0.113 nan 8.280 nan 0.000 0.559 281 A N 1.611 124.374 122.820 -0.094 0.000 2.310 281 A HA 0.816 5.131 4.320 -0.008 0.000 0.299 281 A C -0.151 177.448 177.584 0.026 0.000 1.147 281 A CA -0.064 51.941 52.037 -0.053 0.000 0.818 281 A CB 0.760 19.689 19.000 -0.118 0.000 1.096 281 A HN 0.748 nan 8.150 nan 0.000 0.495 282 V N -1.848 118.073 119.914 0.011 0.000 3.130 282 V HA 1.008 5.123 4.120 -0.008 0.000 0.310 282 V C -0.283 175.809 176.094 -0.003 0.000 1.158 282 V CA -0.360 61.962 62.300 0.038 0.000 1.029 282 V CB 1.309 33.135 31.823 0.004 0.000 1.057 282 V HN 2.062 nan 8.190 nan 0.000 0.436 283 A N 1.422 124.267 122.820 0.042 0.000 2.549 283 A HA 0.904 5.219 4.320 -0.008 0.000 0.297 283 A C -0.259 177.299 177.584 -0.044 0.000 1.061 283 A CA -0.057 51.959 52.037 -0.035 0.000 0.690 283 A CB 1.692 20.667 19.000 -0.040 0.000 1.287 283 A HN 2.150 nan 8.150 nan 0.000 0.402 284 S N 1.355 116.967 115.700 -0.146 0.000 2.565 284 S HA 0.510 4.975 4.470 -0.008 0.000 0.274 284 S C 0.596 175.200 174.600 0.008 0.000 1.309 284 S CA -0.646 57.464 58.200 -0.150 0.000 1.043 284 S CB 0.599 63.672 63.200 -0.212 0.000 0.939 284 S HN 0.612 nan 8.310 nan 0.000 0.504 285 L N 1.917 123.209 121.223 0.114 0.000 2.375 285 L HA 0.208 4.543 4.340 -0.008 0.000 0.215 285 L C 1.790 178.725 176.870 0.108 0.000 1.108 285 L CA 0.398 55.325 54.840 0.145 0.000 0.830 285 L CB -1.180 41.053 42.059 0.290 0.000 0.959 285 L HN 0.949 nan 8.230 nan 0.000 0.457 289 T N 2.749 117.434 114.554 0.219 0.000 2.738 289 T HA 0.623 4.968 4.350 -0.008 0.000 0.298 289 T C 0.562 175.426 174.700 0.274 0.000 0.962 289 T CA 0.106 62.377 62.100 0.286 0.000 0.972 289 T CB 0.463 69.428 68.868 0.162 0.000 0.928 289 T HN 0.933 nan 8.240 nan 0.000 0.474 290 T N 0.561 115.291 114.554 0.293 0.000 2.810 290 T HA 0.592 4.938 4.350 -0.008 0.000 0.277 290 T C 1.841 176.543 174.700 0.002 0.000 0.973 290 T CA -0.379 61.739 62.100 0.031 0.000 0.949 290 T CB 0.855 69.604 68.868 -0.198 0.000 1.075 290 T HN 0.390 nan 8.240 nan 0.000 0.537 291 A N 0.383 123.197 122.820 -0.011 0.000 1.933 291 A HA -0.055 4.260 4.320 -0.008 0.000 0.218 291 A C 2.015 179.468 177.584 -0.218 0.000 1.175 291 A CA 1.617 53.626 52.037 -0.046 0.000 0.628 291 A CB -1.054 18.010 19.000 0.107 0.000 0.814 291 A HN 0.889 nan 8.150 nan 0.000 0.444 292 D N -0.844 119.443 120.400 -0.188 0.000 2.144 292 D HA -0.110 4.526 4.640 -0.008 0.000 0.200 292 D C 1.626 177.836 176.300 -0.149 0.000 0.978 292 D CA 1.413 55.296 54.000 -0.196 0.000 0.833 292 D CB -0.484 40.195 40.800 -0.201 0.000 0.961 292 D HN 0.756 nan 8.370 nan 0.000 0.470 293 H N -0.015 119.014 119.070 -0.068 0.000 2.357 293 H HA -0.025 4.526 4.556 -0.008 0.000 0.301 293 H C 2.085 177.341 175.328 -0.120 0.000 1.082 293 H CA 0.268 56.275 56.048 -0.068 0.000 1.342 293 H CB 0.294 30.034 29.762 -0.037 0.000 1.389 293 H HN 0.050 nan 8.280 nan 0.000 0.511 294 I N 1.260 121.816 120.570 -0.023 0.000 2.226 294 I HA -0.262 3.903 4.170 -0.008 0.000 0.245 294 I C 2.066 178.126 176.117 -0.096 0.000 1.100 294 I CA 1.505 62.757 61.300 -0.081 0.000 1.374 294 I CB -1.018 36.973 38.000 -0.014 0.000 1.057 294 I HN 0.440 nan 8.210 nan 0.000 0.413 295 Q N 0.002 119.666 119.800 -0.227 0.000 2.084 295 Q HA -0.211 4.125 4.340 -0.008 0.000 0.202 295 Q C 2.285 178.267 176.000 -0.031 0.000 0.978 295 Q CA 1.170 56.881 55.803 -0.153 0.000 0.844 295 Q CB -0.285 28.303 28.738 -0.250 0.000 0.898 295 Q HN 0.331 nan 8.270 nan 0.000 0.426 296 L N 0.753 121.954 121.223 -0.038 0.000 2.017 296 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 296 L C 1.965 178.817 176.870 -0.029 0.000 1.073 296 L CA 1.585 56.423 54.840 -0.004 0.000 0.745 296 L CB -0.443 41.638 42.059 0.037 0.000 0.894 296 L HN 0.182 nan 8.230 nan 0.000 0.432 297 L N -1.523 119.637 121.223 -0.105 0.000 2.012 297 L HA -0.246 4.089 4.340 -0.008 0.000 0.210 297 L C 2.280 179.014 176.870 -0.226 0.000 1.073 297 L CA 1.626 56.328 54.840 -0.230 0.000 0.748 297 L CB -0.578 41.226 42.059 -0.425 0.000 0.891 297 L HN 0.198 nan 8.230 nan 0.000 0.431 298 F N -0.866 119.070 119.950 -0.024 0.000 2.748 298 F HA -0.010 4.513 4.527 -0.008 0.000 0.299 298 F C 2.437 178.231 175.800 -0.010 0.000 1.154 298 F CA 0.178 58.169 58.000 -0.015 0.000 1.446 298 F CB -0.056 38.941 39.000 -0.004 0.000 1.112 298 F HN -0.071 nan 8.300 nan 0.000 0.584 299 R N -0.394 120.183 120.500 0.128 0.000 2.200 299 R HA 0.080 4.415 4.340 -0.008 0.000 0.208 299 R C 2.142 178.473 176.300 0.052 0.000 1.033 299 R CA 0.849 56.997 56.100 0.080 0.000 1.000 299 R CB -0.113 30.218 30.300 0.051 0.000 0.906 299 R HN 0.217 nan 8.270 nan 0.000 0.462 300 A N -0.169 122.670 122.820 0.031 0.000 1.997 300 A HA 0.068 4.383 4.320 -0.008 0.000 0.212 300 A C 1.017 178.607 177.584 0.010 0.000 1.178 300 A CA 0.810 52.853 52.037 0.010 0.000 0.698 300 A CB 0.550 19.542 19.000 -0.013 0.000 0.842 300 A HN 0.183 nan 8.150 nan 0.000 0.458 301 T N -2.330 112.239 114.554 0.026 0.000 2.816 301 T HA 0.377 4.722 4.350 -0.008 0.000 0.299 301 T C -0.703 174.089 174.700 0.154 0.000 1.230 301 T CA -0.600 61.521 62.100 0.036 0.000 1.007 301 T CB 1.126 69.977 68.868 -0.028 0.000 1.289 301 T HN 0.071 nan 8.240 nan 0.000 0.508 302 N N 1.994 120.776 118.700 0.137 0.000 2.205 302 N HA 0.172 4.908 4.740 -0.008 0.000 0.201 302 N C -0.416 175.241 175.510 0.245 0.000 1.128 302 N CA 0.054 53.232 53.050 0.213 0.000 0.867 302 N CB 0.235 38.772 38.487 0.085 0.000 0.996 302 N HN 0.477 nan 8.380 nan 0.000 0.503 303 N N 0.724 119.506 118.700 0.137 0.000 2.577 303 N HA 0.172 4.908 4.740 -0.008 0.000 0.275 303 N C -1.796 173.696 175.510 -0.029 0.000 1.091 303 N CA -0.181 52.909 53.050 0.067 0.000 0.843 303 N CB 1.055 39.540 38.487 -0.004 0.000 1.295 303 N HN -0.347 nan 8.380 nan 0.000 0.530 304 V N 4.642 124.527 119.914 -0.049 0.000 2.417 304 V HA 0.556 4.671 4.120 -0.008 0.000 0.291 304 V C 0.220 176.202 176.094 -0.187 0.000 1.024 304 V CA -0.620 61.560 62.300 -0.199 0.000 0.861 304 V CB 1.438 33.000 31.823 -0.435 0.000 0.985 304 V HN 0.494 nan 8.190 nan 0.000 0.436 305 I N 3.931 124.392 120.570 -0.182 0.000 2.389 305 I HA 0.385 4.550 4.170 -0.008 0.000 0.288 305 I C -0.481 175.473 176.117 -0.272 0.000 0.999 305 I CA -0.228 60.942 61.300 -0.217 0.000 1.129 305 I CB 1.619 39.544 38.000 -0.126 0.000 1.288 305 I HN 0.508 nan 8.210 nan 0.000 0.444 306 C N 5.337 124.400 119.300 -0.396 0.000 2.307 306 C HA 0.336 4.792 4.460 -0.008 0.000 0.340 306 C C 0.487 175.208 174.990 -0.449 0.000 1.275 306 C CA -0.710 58.062 59.018 -0.411 0.000 1.811 306 C CB 0.444 27.983 27.740 -0.335 0.000 2.372 306 C HN 0.839 nan 8.230 nan 0.000 0.531 307 C N 5.713 124.708 119.300 -0.510 0.000 2.273 307 C HA 0.736 5.191 4.460 -0.008 0.000 0.328 307 C C -0.799 173.855 174.990 -0.560 0.000 1.275 307 C CA -0.259 58.515 59.018 -0.408 0.000 1.704 307 C CB -1.397 26.213 27.740 -0.215 0.000 2.326 307 C HN 0.856 nan 8.230 nan 0.000 0.517 308 Y N 2.923 123.125 120.300 -0.163 0.000 2.570 308 Y HA 0.408 4.953 4.550 -0.008 0.000 0.345 308 Y C 0.519 176.479 175.900 0.101 0.000 1.014 308 Y CA -0.757 57.332 58.100 -0.019 0.000 1.063 308 Y CB 0.930 39.419 38.460 0.049 0.000 1.272 308 Y HN 0.564 nan 8.280 nan 0.000 0.477 309 D N 0.291 120.880 120.400 0.316 0.000 2.400 309 D HA 0.071 4.706 4.640 -0.008 0.000 0.238 309 D C 0.942 177.435 176.300 0.321 0.000 1.157 309 D CA 0.481 54.624 54.000 0.239 0.000 0.889 309 D CB 1.149 42.049 40.800 0.167 0.000 1.199 309 D HN 0.908 nan 8.370 nan 0.000 0.436 310 G N 0.495 109.430 108.800 0.225 0.000 2.920 310 G HA2 -0.048 3.907 3.960 -0.008 0.000 0.208 310 G HA3 -0.048 3.907 3.960 -0.008 0.000 0.208 310 G C 0.318 175.251 174.900 0.055 0.000 1.159 310 G CA -0.075 45.124 45.100 0.165 0.000 0.784 310 G HN 0.499 nan 8.290 nan 0.000 0.535 311 D N -0.746 119.699 120.400 0.074 0.000 2.478 311 D HA 0.212 4.848 4.640 -0.008 0.000 0.274 311 D C 1.590 177.902 176.300 0.019 0.000 1.234 311 D CA -0.937 53.084 54.000 0.034 0.000 1.069 311 D CB 0.538 41.365 40.800 0.045 0.000 1.113 311 D HN -0.092 nan 8.370 nan 0.000 0.571 312 R N -0.257 120.248 120.500 0.008 0.000 2.081 312 R HA -0.066 4.270 4.340 -0.008 0.000 0.235 312 R C 1.991 178.306 176.300 0.025 0.000 1.131 312 R CA 2.071 58.170 56.100 -0.001 0.000 0.960 312 R CB -1.006 29.291 30.300 -0.006 0.000 0.856 312 R HN 0.518 nan 8.270 nan 0.000 0.436 313 A N -0.345 122.501 122.820 0.044 0.000 1.902 313 A HA -0.037 4.278 4.320 -0.008 0.000 0.217 313 A C 2.393 180.031 177.584 0.089 0.000 1.181 313 A CA 1.688 53.763 52.037 0.063 0.000 0.623 313 A CB -1.393 17.648 19.000 0.067 0.000 0.818 313 A HN 0.555 nan 8.150 nan 0.000 0.443 314 G N -0.854 108.021 108.800 0.125 0.000 2.408 314 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.217 314 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.217 314 G C 1.781 176.753 174.900 0.120 0.000 1.150 314 G CA 0.833 46.054 45.100 0.202 0.000 0.776 314 G HN 0.549 nan 8.290 nan 0.000 0.542 315 R N 0.160 120.717 120.500 0.096 0.000 2.075 315 R HA -0.022 4.313 4.340 -0.008 0.000 0.232 315 R C 2.201 178.583 176.300 0.137 0.000 1.126 315 R CA 1.283 57.438 56.100 0.092 0.000 0.963 315 R CB -0.182 30.097 30.300 -0.035 0.000 0.858 315 R HN 0.213 nan 8.270 nan 0.000 0.435 316 D N 0.562 121.011 120.400 0.081 0.000 2.104 316 D HA -0.147 4.488 4.640 -0.008 0.000 0.194 316 D C 1.768 178.137 176.300 0.115 0.000 0.994 316 D CA 1.657 55.721 54.000 0.107 0.000 0.830 316 D CB -0.230 40.610 40.800 0.068 0.000 0.959 316 D HN 0.248 nan 8.370 nan 0.000 0.452 317 A N 0.819 123.644 122.820 0.010 0.000 1.930 317 A HA 0.037 4.352 4.320 -0.008 0.000 0.217 317 A C 2.287 179.704 177.584 -0.279 0.000 1.175 317 A CA 1.953 53.961 52.037 -0.049 0.000 0.627 317 A CB -0.597 18.424 19.000 0.036 0.000 0.815 317 A HN 0.226 nan 8.150 nan 0.000 0.443 318 A N -1.063 121.369 122.820 -0.648 0.000 1.902 318 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 318 A C 2.116 179.763 177.584 0.105 0.000 1.181 318 A CA 1.347 53.052 52.037 -0.553 0.000 0.623 318 A CB -0.934 17.763 19.000 -0.505 0.000 0.818 318 A HN 0.850 nan 8.150 nan 0.000 0.443 319 W N 0.931 122.335 121.300 0.174 0.000 2.335 319 W HA -0.191 4.465 4.660 -0.008 0.000 0.311 319 W C 2.261 178.847 176.519 0.111 0.000 1.213 319 W CA 1.875 59.329 57.345 0.181 0.000 1.274 319 W CB -0.283 29.200 29.460 0.038 0.000 1.148 319 W HN 0.333 nan 8.180 nan 0.000 0.498 320 R N 0.169 120.743 120.500 0.123 0.000 2.105 320 R HA -0.159 4.176 4.340 -0.008 0.000 0.239 320 R C 2.465 178.779 176.300 0.024 0.000 1.135 320 R CA 1.711 57.838 56.100 0.045 0.000 0.967 320 R CB -0.879 29.492 30.300 0.118 0.000 0.861 320 R HN 0.158 nan 8.270 nan 0.000 0.442 321 A N 1.294 124.183 122.820 0.114 0.000 1.902 321 A HA -0.153 4.162 4.320 -0.008 0.000 0.217 321 A C 2.091 179.797 177.584 0.203 0.000 1.181 321 A CA 1.010 53.172 52.037 0.209 0.000 0.623 321 A CB -0.435 18.787 19.000 0.370 0.000 0.818 321 A HN 0.248 nan 8.150 nan 0.000 0.443 322 L N 0.242 121.559 121.223 0.156 0.000 2.012 322 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 322 L C 2.130 178.908 176.870 -0.153 0.000 1.073 322 L CA 2.522 57.400 54.840 0.063 0.000 0.748 322 L CB -0.764 41.165 42.059 -0.216 0.000 0.891 322 L HN 0.519 nan 8.230 nan 0.000 0.431 323 E N -1.040 118.939 120.200 -0.369 0.000 2.077 323 E HA -0.236 4.109 4.350 -0.008 0.000 0.193 323 E C 2.039 178.601 176.600 -0.063 0.000 0.989 323 E CA 1.737 57.975 56.400 -0.271 0.000 0.800 323 E CB -0.274 29.257 29.700 -0.281 0.000 0.746 323 E HN 0.718 nan 8.360 nan 0.000 0.452 324 T N -1.028 113.536 114.554 0.016 0.000 3.023 324 T HA 0.078 4.423 4.350 -0.008 0.000 0.266 324 T C 1.806 176.635 174.700 0.216 0.000 1.093 324 T CA 0.920 63.088 62.100 0.113 0.000 1.129 324 T CB 0.110 69.056 68.868 0.129 0.000 0.899 324 T HN 0.121 nan 8.240 nan 0.000 0.491 325 A N 0.783 123.725 122.820 0.204 0.000 2.081 325 A HA 0.392 4.707 4.320 -0.008 0.000 0.214 325 A C 2.279 180.002 177.584 0.232 0.000 1.158 325 A CA 0.324 52.547 52.037 0.310 0.000 0.724 325 A CB -0.588 18.589 19.000 0.296 0.000 0.826 325 A HN 0.547 nan 8.150 nan 0.000 0.463 326 L N -0.178 121.097 121.223 0.087 0.000 2.021 326 L HA -0.171 4.164 4.340 -0.008 0.000 0.215 326 L C -0.608 176.218 176.870 -0.074 0.000 1.074 326 L CA 1.692 56.535 54.840 0.005 0.000 0.760 326 L CB -1.442 40.588 42.059 -0.047 0.000 0.889 326 L HN 0.237 nan 8.230 nan 0.000 0.433 327 P HA -0.161 nan 4.420 nan 0.000 0.225 327 P C 0.596 177.551 177.300 -0.576 0.000 1.148 327 P CA 1.422 64.256 63.100 -0.443 0.000 0.779 327 P CB -0.050 31.250 31.700 -0.666 0.000 0.780 328 Y N -2.748 117.557 120.300 0.008 0.000 2.467 328 Y HA 0.233 4.779 4.550 -0.007 0.000 0.250 328 Y C 1.131 176.960 175.900 -0.118 0.000 1.155 328 Y CA -0.337 57.754 58.100 -0.014 0.000 1.249 328 Y CB -0.138 38.368 38.460 0.076 0.000 1.146 328 Y HN -0.181 nan 8.280 nan 0.000 0.524 329 M N 2.412 121.998 119.600 -0.025 0.000 3.436 329 M HA 0.116 4.592 4.480 -0.008 0.000 0.240 329 M C 0.447 176.681 176.300 -0.110 0.000 1.469 329 M CA -0.053 55.185 55.300 -0.103 0.000 1.622 329 M CB -1.480 31.103 32.600 -0.027 0.000 1.098 329 M HN 0.190 nan 8.290 nan 0.000 0.568 330 T N -2.115 112.352 114.554 -0.145 0.000 2.788 330 T HA 0.271 4.616 4.350 -0.008 0.000 0.287 330 T C 0.252 174.885 174.700 -0.112 0.000 1.007 330 T CA -0.833 61.204 62.100 -0.104 0.000 1.005 330 T CB 1.217 70.032 68.868 -0.087 0.000 1.012 330 T HN 0.371 nan 8.240 nan 0.000 0.530 331 D N 0.318 120.675 120.400 -0.072 0.000 2.424 331 D HA 0.408 5.043 4.640 -0.008 0.000 0.244 331 D C 1.455 177.711 176.300 -0.073 0.000 1.134 331 D CA 1.556 55.519 54.000 -0.061 0.000 0.881 331 D CB 0.725 41.504 40.800 -0.035 0.000 1.191 331 D HN 1.031 nan 8.370 nan 0.000 0.445 332 G N 2.435 111.193 108.800 -0.070 0.000 2.213 332 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.226 332 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.226 332 G C 0.455 175.306 174.900 -0.081 0.000 0.992 332 G CA -0.363 44.700 45.100 -0.061 0.000 0.632 332 G HN 0.501 nan 8.290 nan 0.000 0.511 333 R N 0.375 120.782 120.500 -0.155 0.000 2.540 333 R HA 0.682 5.017 4.340 -0.008 0.000 0.287 333 R C -0.231 176.006 176.300 -0.104 0.000 0.980 333 R CA -0.456 55.499 56.100 -0.242 0.000 0.966 333 R CB 1.376 31.231 30.300 -0.743 0.000 1.106 333 R HN 0.292 nan 8.270 nan 0.000 0.480 334 Q N 2.616 122.451 119.800 0.059 0.000 2.323 334 Q HA 0.408 4.743 4.340 -0.008 0.000 0.271 334 Q C -1.857 174.263 176.000 0.199 0.000 1.048 334 Q CA -0.908 54.950 55.803 0.092 0.000 0.792 334 Q CB 1.757 30.527 28.738 0.054 0.000 1.280 334 Q HN 0.344 nan 8.270 nan 0.000 0.441 335 L N 3.679 124.987 121.223 0.141 0.000 2.381 335 L HA 0.634 4.969 4.340 -0.008 0.000 0.274 335 L C -1.501 175.317 176.870 -0.087 0.000 0.988 335 L CA -0.025 54.846 54.840 0.051 0.000 0.824 335 L CB 1.795 43.933 42.059 0.130 0.000 1.263 335 L HN 0.668 nan 8.230 nan 0.000 0.410 336 R N 3.675 124.012 120.500 -0.271 0.000 2.854 336 R HA 0.643 4.979 4.340 -0.008 0.000 0.271 336 R C -1.642 174.322 176.300 -0.561 0.000 0.994 336 R CA -0.625 55.346 56.100 -0.215 0.000 0.945 336 R CB 2.057 32.314 30.300 -0.071 0.000 1.194 336 R HN 0.458 nan 8.270 nan 0.000 0.476 337 F N 1.758 121.629 119.950 -0.132 0.000 2.445 337 F HA 0.417 4.939 4.527 -0.008 0.000 0.348 337 F C 0.141 175.661 175.800 -0.467 0.000 1.125 337 F CA -0.568 57.216 58.000 -0.360 0.000 0.983 337 F CB 1.698 40.361 39.000 -0.563 0.000 1.198 337 F HN 0.149 nan 8.300 nan 0.000 0.436 338 M N 5.159 124.528 119.600 -0.385 0.000 2.129 338 M HA 0.521 4.996 4.480 -0.008 0.000 0.348 338 M C -1.799 174.226 176.300 -0.458 0.000 1.116 338 M CA -0.287 54.827 55.300 -0.310 0.000 1.022 338 M CB 0.696 33.164 32.600 -0.219 0.000 1.599 338 M HN 0.490 nan 8.290 nan 0.000 0.449 339 F N 5.394 125.378 119.950 0.057 0.000 2.427 339 F HA 0.466 4.988 4.527 -0.008 0.000 0.346 339 F C -0.330 175.492 175.800 0.036 0.000 1.120 339 F CA -0.718 57.325 58.000 0.071 0.000 1.033 339 F CB 1.183 40.225 39.000 0.071 0.000 1.126 339 F HN 0.418 nan 8.300 nan 0.000 0.462 340 L N 4.753 126.093 121.223 0.196 0.000 2.399 340 L HA 0.411 4.746 4.340 -0.008 0.000 0.266 340 L C -2.048 174.894 176.870 0.121 0.000 1.114 340 L CA -2.036 52.873 54.840 0.115 0.000 0.804 340 L CB 0.610 42.724 42.059 0.091 0.000 1.146 340 L HN 0.325 nan 8.230 nan 0.000 0.451 341 P HA 0.061 nan 4.420 nan 0.000 0.269 341 P C -1.236 176.101 177.300 0.061 0.000 1.209 341 P CA -0.349 62.790 63.100 0.065 0.000 0.776 341 P CB 0.299 32.027 31.700 0.046 0.000 0.876 342 D N 0.589 121.019 120.400 0.051 0.000 2.443 342 D HA 0.338 4.973 4.640 -0.008 0.000 0.239 342 D C 1.471 177.793 176.300 0.035 0.000 1.136 342 D CA 1.456 55.482 54.000 0.044 0.000 0.879 342 D CB -0.271 40.548 40.800 0.033 0.000 1.195 342 D HN 0.692 nan 8.370 nan 0.000 0.443 343 G N 0.642 109.462 108.800 0.033 0.000 2.143 343 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.249 343 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.249 343 G C -0.023 174.891 174.900 0.023 0.000 0.981 343 G CA -0.132 44.983 45.100 0.025 0.000 0.665 343 G HN 0.449 nan 8.290 nan 0.000 0.528 344 E N 0.555 120.773 120.200 0.030 0.000 2.343 344 E HA 0.582 4.928 4.350 -0.008 0.000 0.270 344 E C -0.546 176.072 176.600 0.029 0.000 0.895 344 E CA -0.193 56.224 56.400 0.027 0.000 0.767 344 E CB 2.158 31.881 29.700 0.038 0.000 1.248 344 E HN 0.448 nan 8.360 nan 0.000 0.440 345 D N -0.704 119.703 120.400 0.012 0.000 2.614 345 D HA 0.412 5.048 4.640 -0.008 0.000 0.264 345 D C -2.237 174.062 176.300 -0.003 0.000 1.092 345 D CA -1.699 52.301 54.000 0.000 0.000 1.071 345 D CB 0.555 41.335 40.800 -0.033 0.000 1.443 345 D HN -0.065 nan 8.370 nan 0.000 0.528 346 P HA -0.142 nan 4.420 nan 0.000 0.216 346 P C 0.767 177.929 177.300 -0.230 0.000 1.153 346 P CA 1.287 64.336 63.100 -0.084 0.000 0.858 346 P CB 0.134 31.759 31.700 -0.124 0.000 0.789 347 D N -0.961 119.326 120.400 -0.188 0.000 2.087 347 D HA -0.158 4.477 4.640 -0.008 0.000 0.192 347 D C 1.953 178.134 176.300 -0.198 0.000 0.993 347 D CA 2.420 56.301 54.000 -0.199 0.000 0.828 347 D CB -0.854 39.873 40.800 -0.123 0.000 0.968 347 D HN 0.152 nan 8.370 nan 0.000 0.448 348 T N -0.818 113.666 114.554 -0.116 0.000 2.720 348 T HA -0.162 4.184 4.350 -0.008 0.000 0.268 348 T C 2.514 177.155 174.700 -0.098 0.000 1.037 348 T CA 1.292 63.338 62.100 -0.090 0.000 1.144 348 T CB -0.821 68.023 68.868 -0.040 0.000 0.864 348 T HN 0.173 nan 8.240 nan 0.000 0.444 349 L N 0.286 121.475 121.223 -0.057 0.000 2.017 349 L HA -0.019 4.316 4.340 -0.008 0.000 0.208 349 L C 3.013 179.838 176.870 -0.075 0.000 1.073 349 L CA 1.235 56.082 54.840 0.013 0.000 0.745 349 L CB -0.628 41.549 42.059 0.198 0.000 0.894 349 L HN 0.210 nan 8.230 nan 0.000 0.432 350 V N -0.060 119.676 119.914 -0.297 0.000 2.515 350 V HA -0.245 3.870 4.120 -0.008 0.000 0.250 350 V C 2.603 178.260 176.094 -0.728 0.000 1.058 350 V CA 1.589 63.567 62.300 -0.536 0.000 1.064 350 V CB -0.363 30.954 31.823 -0.843 0.000 0.675 350 V HN 0.406 nan 8.190 nan 0.000 0.461 351 R N -0.185 119.914 120.500 -0.667 0.000 2.115 351 R HA -0.111 4.224 4.340 -0.008 0.000 0.230 351 R C 2.256 178.422 176.300 -0.222 0.000 1.111 351 R CA 1.510 57.292 56.100 -0.530 0.000 0.976 351 R CB -0.215 29.932 30.300 -0.256 0.000 0.870 351 R HN 0.487 nan 8.270 nan 0.000 0.445 352 K N -0.080 120.231 120.400 -0.149 0.000 2.262 352 K HA -0.026 4.290 4.320 -0.008 0.000 0.200 352 K C 1.556 178.138 176.600 -0.030 0.000 1.049 352 K CA 0.868 57.120 56.287 -0.058 0.000 0.979 352 K CB 0.291 32.772 32.500 -0.031 0.000 0.773 352 K HN 0.212 nan 8.250 nan 0.000 0.474 353 E N -0.070 120.108 120.200 -0.036 0.000 2.244 353 E HA 0.107 4.453 4.350 -0.008 0.000 0.196 353 E C 0.342 176.962 176.600 0.034 0.000 0.939 353 E CA 0.226 56.638 56.400 0.020 0.000 0.884 353 E CB 0.775 30.524 29.700 0.081 0.000 0.850 353 E HN 0.291 nan 8.360 nan 0.000 0.481 354 G N 1.703 110.500 108.800 -0.005 0.000 2.707 354 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.686 354 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.686 354 G C 0.165 175.126 174.900 0.101 0.000 1.315 354 G CA 0.028 45.172 45.100 0.073 0.000 0.832 354 G HN 0.141 nan 8.290 nan 0.000 0.573 355 K N 0.039 120.520 120.400 0.135 0.000 2.009 355 K HA -0.154 4.161 4.320 -0.008 0.000 0.210 355 K C 2.239 178.939 176.600 0.167 0.000 1.049 355 K CA 2.184 58.559 56.287 0.146 0.000 0.929 355 K CB -0.253 32.324 32.500 0.129 0.000 0.714 355 K HN 0.648 nan 8.250 nan 0.000 0.440 356 E N -0.192 120.082 120.200 0.123 0.000 2.058 356 E HA -0.225 4.120 4.350 -0.008 0.000 0.194 356 E C 1.794 178.453 176.600 0.099 0.000 0.997 356 E CA 1.299 57.760 56.400 0.102 0.000 0.801 356 E CB -0.193 29.551 29.700 0.073 0.000 0.746 356 E HN 0.464 nan 8.360 nan 0.000 0.450 357 A N 0.272 123.151 122.820 0.099 0.000 1.930 357 A HA -0.136 4.180 4.320 -0.008 0.000 0.217 357 A C 1.985 179.623 177.584 0.091 0.000 1.175 357 A CA 1.098 53.182 52.037 0.078 0.000 0.627 357 A CB -0.795 18.246 19.000 0.069 0.000 0.815 357 A HN 0.507 nan 8.150 nan 0.000 0.443 358 F N 0.886 120.835 119.950 -0.001 0.000 2.186 358 F HA -0.109 4.413 4.527 -0.008 0.000 0.299 358 F C 2.197 178.006 175.800 0.014 0.000 1.090 358 F CA 2.007 60.000 58.000 -0.010 0.000 1.307 358 F CB -0.079 38.898 39.000 -0.037 0.000 1.019 358 F HN 0.334 nan 8.300 nan 0.000 0.489 359 E N 0.033 120.344 120.200 0.184 0.000 2.150 359 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 359 E C 2.342 178.942 176.600 -0.000 0.000 0.985 359 E CA 0.792 57.257 56.400 0.108 0.000 0.814 359 E CB -0.321 29.484 29.700 0.174 0.000 0.752 359 E HN 0.499 nan 8.360 nan 0.000 0.466 360 A N 1.798 124.617 122.820 -0.002 0.000 1.902 360 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 360 A C 2.121 179.664 177.584 -0.068 0.000 1.181 360 A CA 1.483 53.508 52.037 -0.020 0.000 0.623 360 A CB -0.463 18.537 19.000 -0.001 0.000 0.818 360 A HN 0.097 nan 8.150 nan 0.000 0.443 361 R N -0.794 119.629 120.500 -0.129 0.000 2.083 361 R HA -0.153 4.183 4.340 -0.008 0.000 0.237 361 R C 2.242 178.407 176.300 -0.226 0.000 1.137 361 R CA 1.943 57.929 56.100 -0.189 0.000 0.951 361 R CB -0.373 29.750 30.300 -0.296 0.000 0.851 361 R HN 0.571 nan 8.270 nan 0.000 0.434 362 M N 0.679 120.089 119.600 -0.316 0.000 2.149 362 M HA -0.137 4.338 4.480 -0.008 0.000 0.261 362 M C 0.988 177.222 176.300 -0.109 0.000 1.064 362 M CA 1.673 56.830 55.300 -0.238 0.000 1.102 362 M CB 0.060 32.543 32.600 -0.195 0.000 1.369 362 M HN 0.099 nan 8.290 nan 0.000 0.408 363 E N 0.164 120.321 120.200 -0.071 0.000 2.511 363 E HA -0.082 4.263 4.350 -0.008 0.000 0.196 363 E C 1.207 177.794 176.600 -0.022 0.000 1.066 363 E CA 0.521 56.900 56.400 -0.036 0.000 0.871 363 E CB -0.048 29.640 29.700 -0.020 0.000 0.863 363 E HN 0.618 nan 8.360 nan 0.000 0.520 364 Q N -0.313 119.470 119.800 -0.030 0.000 2.246 364 Q HA 0.220 4.555 4.340 -0.008 0.000 0.202 364 Q C 0.295 176.307 176.000 0.020 0.000 0.883 364 Q CA -0.206 55.597 55.803 0.000 0.000 0.952 364 Q CB 0.432 29.170 28.738 -0.001 0.000 1.078 364 Q HN 0.071 nan 8.270 nan 0.000 0.493 365 A N 1.029 123.847 122.820 -0.004 0.000 2.531 365 A HA 0.108 4.423 4.320 -0.008 0.000 0.236 365 A C 0.424 178.058 177.584 0.083 0.000 1.062 365 A CA 0.052 52.095 52.037 0.009 0.000 0.760 365 A CB 0.105 19.073 19.000 -0.052 0.000 0.995 365 A HN 0.315 nan 8.150 nan 0.000 0.501 366 M N 3.019 122.715 119.600 0.160 0.000 2.219 366 M HA 0.141 4.616 4.480 -0.008 0.000 0.353 366 M C -2.012 174.455 176.300 0.279 0.000 1.304 366 M CA -1.234 54.215 55.300 0.248 0.000 1.115 366 M CB 0.524 33.346 32.600 0.370 0.000 1.664 366 M HN 0.407 nan 8.290 nan 0.000 0.459 367 P HA -0.031 nan 4.420 nan 0.000 0.270 367 P C 0.457 177.985 177.300 0.380 0.000 1.223 367 P CA -0.306 62.942 63.100 0.247 0.000 0.785 367 P CB 0.512 32.325 31.700 0.188 0.000 0.923 368 L N 2.707 124.158 121.223 0.380 0.000 2.013 368 L HA -0.270 4.066 4.340 -0.008 0.000 0.212 368 L C 2.276 179.355 176.870 0.347 0.000 1.073 368 L CA 2.703 57.815 54.840 0.454 0.000 0.753 368 L CB -1.465 40.796 42.059 0.337 0.000 0.890 368 L HN 0.460 nan 8.230 nan 0.000 0.432 369 S N -0.999 114.898 115.700 0.328 0.000 2.368 369 S HA -0.180 4.286 4.470 -0.008 0.000 0.225 369 S C 2.102 176.954 174.600 0.421 0.000 1.030 369 S CA 0.959 59.395 58.200 0.394 0.000 0.999 369 S CB -1.032 62.512 63.200 0.574 0.000 0.844 369 S HN 0.480 nan 8.310 nan 0.000 0.459 370 A N 1.120 124.166 122.820 0.377 0.000 1.898 370 A HA 0.108 4.424 4.320 -0.008 0.000 0.216 370 A C 1.963 179.751 177.584 0.340 0.000 1.181 370 A CA 1.362 53.605 52.037 0.344 0.000 0.620 370 A CB -1.007 18.170 19.000 0.295 0.000 0.819 370 A HN 0.553 nan 8.150 nan 0.000 0.442 371 F N 0.265 120.328 119.950 0.189 0.000 2.146 371 F HA -0.086 4.436 4.527 -0.008 0.000 0.298 371 F C 1.780 177.641 175.800 0.102 0.000 1.096 371 F CA 1.320 59.384 58.000 0.107 0.000 1.275 371 F CB -0.465 38.495 39.000 -0.067 0.000 1.008 371 F HN 0.194 nan 8.300 nan 0.000 0.480 372 L N -0.070 121.106 121.223 -0.079 0.000 1.970 372 L HA -0.202 4.133 4.340 -0.008 0.000 0.212 372 L C 2.186 178.904 176.870 -0.252 0.000 1.071 372 L CA 2.107 56.824 54.840 -0.206 0.000 0.751 372 L CB -1.389 40.498 42.059 -0.287 0.000 0.889 372 L HN 0.156 nan 8.230 nan 0.000 0.432 373 F N -0.298 119.670 119.950 0.029 0.000 2.325 373 F HA -0.094 4.428 4.527 -0.008 0.000 0.299 373 F C 2.267 178.047 175.800 -0.033 0.000 1.090 373 F CA 1.297 59.298 58.000 0.002 0.000 1.392 373 F CB -0.578 38.435 39.000 0.023 0.000 1.053 373 F HN 0.262 nan 8.300 nan 0.000 0.521 374 N N -0.471 118.304 118.700 0.125 0.000 2.223 374 N HA -0.153 4.582 4.740 -0.008 0.000 0.185 374 N C 1.754 177.215 175.510 -0.083 0.000 1.016 374 N CA 1.182 54.261 53.050 0.048 0.000 0.863 374 N CB -0.130 38.417 38.487 0.100 0.000 0.983 374 N HN 0.111 nan 8.380 nan 0.000 0.429 375 S N 0.523 116.087 115.700 -0.227 0.000 2.414 375 S HA 0.089 4.554 4.470 -0.008 0.000 0.227 375 S C 1.845 176.223 174.600 -0.369 0.000 1.022 375 S CA 0.583 58.537 58.200 -0.410 0.000 0.958 375 S CB 0.117 62.872 63.200 -0.741 0.000 0.797 375 S HN 0.251 nan 8.310 nan 0.000 0.493 376 L N 0.256 121.339 121.223 -0.233 0.000 2.316 376 L HA 0.149 4.484 4.340 -0.008 0.000 0.207 376 L C 2.324 179.154 176.870 -0.067 0.000 1.070 376 L CA 0.335 55.076 54.840 -0.165 0.000 0.820 376 L CB -0.417 41.582 42.059 -0.100 0.000 0.992 376 L HN 0.259 nan 8.230 nan 0.000 0.466 377 M N 0.438 120.039 119.600 0.001 0.000 2.108 377 M HA -0.127 4.348 4.480 -0.008 0.000 0.261 377 M C -0.166 176.119 176.300 -0.025 0.000 1.066 377 M CA 2.049 57.359 55.300 0.016 0.000 1.107 377 M CB -2.101 30.527 32.600 0.047 0.000 1.356 377 M HN 0.061 nan 8.290 nan 0.000 0.406 378 P HA -0.143 nan 4.420 nan 0.000 0.221 378 P C 1.173 178.433 177.300 -0.066 0.000 1.145 378 P CA 1.129 64.194 63.100 -0.058 0.000 0.795 378 P CB -0.265 31.389 31.700 -0.077 0.000 0.775 379 Q N -0.750 119.002 119.800 -0.081 0.000 2.432 379 Q HA 0.063 4.398 4.340 -0.008 0.000 0.205 379 Q C 0.665 176.632 176.000 -0.055 0.000 0.945 379 Q CA 0.499 56.253 55.803 -0.081 0.000 0.924 379 Q CB 0.029 28.702 28.738 -0.108 0.000 1.016 379 Q HN 0.227 nan 8.270 nan 0.000 0.503 380 V N -2.403 117.487 119.914 -0.040 0.000 2.876 380 V HA 0.453 4.569 4.120 -0.008 0.000 0.312 380 V C -1.143 174.938 176.094 -0.022 0.000 1.085 380 V CA -1.359 60.925 62.300 -0.027 0.000 0.945 380 V CB 2.284 34.097 31.823 -0.017 0.000 1.017 380 V HN -0.152 nan 8.190 nan 0.000 0.428 381 D N 2.925 123.314 120.400 -0.020 0.000 2.428 381 D HA 0.335 4.971 4.640 -0.008 0.000 0.221 381 D C 0.470 176.761 176.300 -0.015 0.000 1.123 381 D CA -0.369 53.621 54.000 -0.017 0.000 0.869 381 D CB 1.491 42.281 40.800 -0.017 0.000 1.032 381 D HN 0.450 nan 8.370 nan 0.000 0.506 382 L N 3.079 124.293 121.223 -0.014 0.000 2.610 382 L HA -0.014 4.322 4.340 -0.008 0.000 0.232 382 L C 2.201 179.062 176.870 -0.015 0.000 1.149 382 L CA 0.760 55.591 54.840 -0.014 0.000 0.872 382 L CB -0.884 41.165 42.059 -0.017 0.000 0.992 382 L HN 0.468 nan 8.230 nan 0.000 0.447 383 S N -2.898 112.793 115.700 -0.014 0.000 2.562 383 S HA 0.035 4.501 4.470 -0.008 0.000 0.221 383 S C 0.958 175.551 174.600 -0.012 0.000 0.975 383 S CA 0.213 58.405 58.200 -0.013 0.000 0.918 383 S CB -0.695 62.498 63.200 -0.013 0.000 0.772 383 S HN 0.479 nan 8.310 nan 0.000 0.531 384 T N -1.635 112.912 114.554 -0.012 0.000 2.912 384 T HA 0.572 4.917 4.350 -0.008 0.000 0.288 384 T C -2.276 172.418 174.700 -0.010 0.000 1.030 384 T CA -2.028 60.065 62.100 -0.011 0.000 1.020 384 T CB 1.845 70.707 68.868 -0.011 0.000 1.056 384 T HN -0.153 nan 8.240 nan 0.000 0.480 385 P HA -0.029 nan 4.420 nan 0.000 0.216 385 P C 0.804 178.100 177.300 -0.007 0.000 1.153 385 P CA 1.063 64.158 63.100 -0.008 0.000 0.848 385 P CB 0.083 31.779 31.700 -0.007 0.000 0.787 386 D N -0.419 119.976 120.400 -0.008 0.000 2.183 386 D HA -0.056 4.579 4.640 -0.008 0.000 0.203 386 D C 2.276 178.571 176.300 -0.009 0.000 0.969 386 D CA 1.439 55.434 54.000 -0.008 0.000 0.842 386 D CB -0.926 39.869 40.800 -0.009 0.000 0.957 386 D HN 0.196 nan 8.370 nan 0.000 0.484 387 G N 0.730 109.524 108.800 -0.010 0.000 2.402 387 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.216 387 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.216 387 G C 1.733 176.629 174.900 -0.007 0.000 1.162 387 G CA 0.161 45.255 45.100 -0.011 0.000 0.777 387 G HN 0.205 nan 8.290 nan 0.000 0.539 388 R N 0.483 120.980 120.500 -0.006 0.000 2.081 388 R HA 0.026 4.361 4.340 -0.008 0.000 0.235 388 R C 3.007 179.309 176.300 0.003 0.000 1.131 388 R CA 1.121 57.220 56.100 -0.002 0.000 0.960 388 R CB -0.361 29.936 30.300 -0.005 0.000 0.856 388 R HN 0.346 nan 8.270 nan 0.000 0.436 389 A N 1.206 124.026 122.820 -0.000 0.000 1.902 389 A HA -0.198 4.117 4.320 -0.008 0.000 0.217 389 A C 2.136 179.721 177.584 0.002 0.000 1.181 389 A CA 1.478 53.516 52.037 0.001 0.000 0.623 389 A CB -0.359 18.640 19.000 -0.002 0.000 0.818 389 A HN 0.116 nan 8.150 nan 0.000 0.443 390 R N -0.434 120.065 120.500 -0.002 0.000 2.096 390 R HA -0.086 4.250 4.340 -0.008 0.000 0.235 390 R C 1.861 178.161 176.300 0.001 0.000 1.127 390 R CA 1.631 57.728 56.100 -0.005 0.000 0.968 390 R CB -0.834 29.458 30.300 -0.013 0.000 0.861 390 R HN 0.429 nan 8.270 nan 0.000 0.440 391 L N 0.048 121.277 121.223 0.010 0.000 2.046 391 L HA -0.073 4.262 4.340 -0.008 0.000 0.208 391 L C 2.241 179.137 176.870 0.043 0.000 1.077 391 L CA 2.330 57.188 54.840 0.031 0.000 0.747 391 L CB -1.083 41.005 42.059 0.049 0.000 0.896 391 L HN 0.317 nan 8.230 nan 0.000 0.432 392 S N -1.674 114.048 115.700 0.035 0.000 2.368 392 S HA -0.206 4.259 4.470 -0.008 0.000 0.225 392 S C 1.910 176.526 174.600 0.027 0.000 1.030 392 S CA 1.909 60.131 58.200 0.037 0.000 0.999 392 S CB -0.490 62.725 63.200 0.025 0.000 0.844 392 S HN 0.661 nan 8.310 nan 0.000 0.459 393 T N 2.395 116.959 114.554 0.016 0.000 2.788 393 T HA 0.060 4.405 4.350 -0.008 0.000 0.268 393 T C 1.691 176.397 174.700 0.011 0.000 1.044 393 T CA 1.358 63.464 62.100 0.010 0.000 1.139 393 T CB -0.282 68.588 68.868 0.003 0.000 0.867 393 T HN 0.320 nan 8.240 nan 0.000 0.454 394 L N 0.314 121.542 121.223 0.008 0.000 2.095 394 L HA 0.076 4.411 4.340 -0.008 0.000 0.204 394 L C 2.910 179.789 176.870 0.015 0.000 1.080 394 L CA 1.105 55.947 54.840 0.005 0.000 0.759 394 L CB -0.440 41.607 42.059 -0.020 0.000 0.914 394 L HN 0.221 nan 8.230 nan 0.000 0.439 395 A N -0.468 122.362 122.820 0.017 0.000 1.943 395 A HA 0.015 4.330 4.320 -0.008 0.000 0.213 395 A C 2.197 179.788 177.584 0.010 0.000 1.181 395 A CA 0.535 52.572 52.037 0.000 0.000 0.653 395 A CB -0.421 18.606 19.000 0.044 0.000 0.833 395 A HN 0.268 nan 8.150 nan 0.000 0.451 396 L N -0.204 121.035 121.223 0.027 0.000 2.046 396 L HA -0.119 4.217 4.340 -0.008 0.000 0.208 396 L C -0.579 176.298 176.870 0.012 0.000 1.077 396 L CA 1.489 56.343 54.840 0.024 0.000 0.747 396 L CB -1.320 40.753 42.059 0.024 0.000 0.896 396 L HN 0.245 nan 8.230 nan 0.000 0.432 397 P HA -0.150 nan 4.420 nan 0.000 0.220 397 P C 1.730 179.029 177.300 -0.002 0.000 1.148 397 P CA 1.311 64.415 63.100 0.006 0.000 0.803 397 P CB 0.103 31.811 31.700 0.013 0.000 0.782 398 L N -1.657 119.563 121.223 -0.006 0.000 2.102 398 L HA -0.029 4.307 4.340 -0.008 0.000 0.202 398 L C 2.418 179.267 176.870 -0.035 0.000 1.076 398 L CA 1.018 55.839 54.840 -0.031 0.000 0.761 398 L CB -0.762 41.271 42.059 -0.043 0.000 0.921 398 L HN -0.144 nan 8.230 nan 0.000 0.444 399 I N -0.481 120.076 120.570 -0.021 0.000 2.286 399 I HA -0.250 3.915 4.170 -0.008 0.000 0.248 399 I C 2.380 178.498 176.117 0.002 0.000 1.115 399 I CA 1.017 62.317 61.300 0.001 0.000 1.392 399 I CB -0.213 37.805 38.000 0.030 0.000 1.065 399 I HN 0.156 nan 8.210 nan 0.000 0.418 400 S N 0.026 115.725 115.700 -0.003 0.000 2.507 400 S HA -0.157 4.308 4.470 -0.008 0.000 0.235 400 S C 1.776 176.363 174.600 -0.022 0.000 0.988 400 S CA 0.903 59.099 58.200 -0.007 0.000 0.944 400 S CB -0.181 63.016 63.200 -0.005 0.000 0.762 400 S HN 0.513 nan 8.310 nan 0.000 0.526 401 Q N 0.370 120.150 119.800 -0.032 0.000 2.424 401 Q HA 0.126 4.461 4.340 -0.008 0.000 0.204 401 Q C -0.061 175.899 176.000 -0.066 0.000 0.933 401 Q CA 0.185 55.954 55.803 -0.055 0.000 0.929 401 Q CB 0.240 28.939 28.738 -0.065 0.000 1.037 401 Q HN 0.269 nan 8.270 nan 0.000 0.511 402 V N 3.770 123.659 119.914 -0.041 0.000 2.470 402 V HA 0.003 4.119 4.120 -0.008 0.000 0.276 402 V C -1.293 174.778 176.094 -0.038 0.000 1.040 402 V CA -0.657 61.621 62.300 -0.036 0.000 1.008 402 V CB 0.931 32.752 31.823 -0.003 0.000 0.990 402 V HN 0.195 nan 8.190 nan 0.000 0.477 403 P HA 0.045 nan 4.420 nan 0.000 0.222 403 P C 0.853 178.134 177.300 -0.032 0.000 1.157 403 P CA 0.453 63.524 63.100 -0.048 0.000 0.816 403 P CB 0.288 31.948 31.700 -0.066 0.000 0.813 404 G N 1.375 110.155 108.800 -0.032 0.000 2.298 404 G HA2 -0.076 3.880 3.960 -0.008 0.000 0.263 404 G HA3 -0.076 3.880 3.960 -0.008 0.000 0.263 404 G C 0.822 175.721 174.900 -0.002 0.000 1.229 404 G CA -0.128 44.958 45.100 -0.024 0.000 0.976 404 G HN 0.177 nan 8.290 nan 0.000 0.459 405 E N 1.708 121.908 120.200 0.001 0.000 2.085 405 E HA -0.163 4.183 4.350 -0.008 0.000 0.194 405 E C 2.433 179.052 176.600 0.031 0.000 0.994 405 E CA 1.736 58.144 56.400 0.014 0.000 0.801 405 E CB 0.158 29.864 29.700 0.010 0.000 0.743 405 E HN 0.559 nan 8.360 nan 0.000 0.453 406 T N 1.343 115.913 114.554 0.027 0.000 2.674 406 T HA -0.188 4.158 4.350 -0.008 0.000 0.265 406 T C 1.779 176.526 174.700 0.079 0.000 1.039 406 T CA 1.223 63.349 62.100 0.044 0.000 1.150 406 T CB -0.291 68.587 68.868 0.016 0.000 0.864 406 T HN 0.101 nan 8.240 nan 0.000 0.427 407 L N 1.135 122.393 121.223 0.058 0.000 2.056 407 L HA 0.096 4.431 4.340 -0.008 0.000 0.207 407 L C 2.506 179.466 176.870 0.150 0.000 1.078 407 L CA 1.676 56.578 54.840 0.102 0.000 0.749 407 L CB -0.552 41.540 42.059 0.054 0.000 0.901 407 L HN 0.061 nan 8.230 nan 0.000 0.433 408 R N -0.383 120.172 120.500 0.092 0.000 2.073 408 R HA -0.152 4.183 4.340 -0.008 0.000 0.234 408 R C 2.312 178.670 176.300 0.097 0.000 1.134 408 R CA 2.107 58.256 56.100 0.081 0.000 0.952 408 R CB -0.380 29.946 30.300 0.043 0.000 0.850 408 R HN 0.462 nan 8.270 nan 0.000 0.433 409 I N -0.221 120.406 120.570 0.095 0.000 2.226 409 I HA -0.294 3.872 4.170 -0.008 0.000 0.245 409 I C 2.167 178.353 176.117 0.115 0.000 1.100 409 I CA 1.196 62.548 61.300 0.087 0.000 1.374 409 I CB -0.407 37.637 38.000 0.074 0.000 1.057 409 I HN 0.253 nan 8.210 nan 0.000 0.413 410 Y N 1.660 121.989 120.300 0.048 0.000 2.128 410 Y HA -0.252 4.294 4.550 -0.008 0.000 0.284 410 Y C 2.310 178.266 175.900 0.093 0.000 1.154 410 Y CA 1.698 59.834 58.100 0.060 0.000 1.149 410 Y CB -0.248 38.250 38.460 0.063 0.000 0.976 410 Y HN 0.005 nan 8.280 nan 0.000 0.505 411 L N -0.110 121.232 121.223 0.199 0.000 2.046 411 L HA -0.227 4.108 4.340 -0.008 0.000 0.208 411 L C 2.761 179.708 176.870 0.128 0.000 1.077 411 L CA 1.719 56.679 54.840 0.200 0.000 0.747 411 L CB -0.599 41.596 42.059 0.225 0.000 0.896 411 L HN 0.173 nan 8.230 nan 0.000 0.432 412 R N 0.127 120.673 120.500 0.076 0.000 2.081 412 R HA -0.195 4.141 4.340 -0.008 0.000 0.235 412 R C 2.280 178.572 176.300 -0.012 0.000 1.131 412 R CA 1.564 57.691 56.100 0.046 0.000 0.960 412 R CB -0.074 30.247 30.300 0.036 0.000 0.856 412 R HN 0.463 nan 8.270 nan 0.000 0.436 413 Q N -0.295 119.464 119.800 -0.067 0.000 2.079 413 Q HA -0.146 4.189 4.340 -0.008 0.000 0.200 413 Q C 1.938 177.817 176.000 -0.202 0.000 0.974 413 Q CA 1.206 56.936 55.803 -0.122 0.000 0.840 413 Q CB 0.073 28.727 28.738 -0.140 0.000 0.898 413 Q HN 0.327 nan 8.270 nan 0.000 0.430 414 E N 0.756 120.771 120.200 -0.307 0.000 2.077 414 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 414 E C 2.044 178.388 176.600 -0.426 0.000 0.989 414 E CA 0.673 56.814 56.400 -0.433 0.000 0.800 414 E CB -0.250 29.123 29.700 -0.544 0.000 0.746 414 E HN 0.208 nan 8.360 nan 0.000 0.452 415 L N 0.878 121.992 121.223 -0.181 0.000 2.017 415 L HA -0.041 4.295 4.340 -0.008 0.000 0.208 415 L C 2.188 179.014 176.870 -0.073 0.000 1.073 415 L CA 2.380 57.195 54.840 -0.041 0.000 0.745 415 L CB -1.021 41.148 42.059 0.183 0.000 0.894 415 L HN 0.127 nan 8.230 nan 0.000 0.432 416 G N -0.884 107.876 108.800 -0.065 0.000 2.418 416 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.217 416 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.217 416 G C 1.396 176.247 174.900 -0.081 0.000 1.158 416 G CA 1.028 46.095 45.100 -0.056 0.000 0.771 416 G HN 0.610 nan 8.290 nan 0.000 0.545 417 N N 0.317 118.943 118.700 -0.122 0.000 2.120 417 N HA -0.080 4.656 4.740 -0.008 0.000 0.188 417 N C 2.077 177.511 175.510 -0.125 0.000 1.024 417 N CA 1.018 53.994 53.050 -0.124 0.000 0.852 417 N CB -0.120 38.274 38.487 -0.155 0.000 1.003 417 N HN 0.278 nan 8.380 nan 0.000 0.424 418 K N 0.633 120.932 120.400 -0.169 0.000 2.288 418 K HA 0.023 4.338 4.320 -0.008 0.000 0.201 418 K C 1.535 178.088 176.600 -0.077 0.000 1.048 418 K CA 0.595 56.796 56.287 -0.142 0.000 0.956 418 K CB 0.102 32.476 32.500 -0.211 0.000 0.746 418 K HN 0.209 nan 8.250 nan 0.000 0.461 419 L N -0.366 120.821 121.223 -0.059 0.000 2.509 419 L HA 0.105 4.440 4.340 -0.008 0.000 0.222 419 L C 1.064 177.915 176.870 -0.032 0.000 1.123 419 L CA 0.350 55.171 54.840 -0.032 0.000 0.856 419 L CB -0.043 42.006 42.059 -0.017 0.000 0.985 419 L HN 0.402 nan 8.230 nan 0.000 0.456 420 G N 1.124 109.899 108.800 -0.042 0.000 2.147 420 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.244 420 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.244 420 G C 0.138 175.021 174.900 -0.029 0.000 1.005 420 G CA -0.176 44.903 45.100 -0.035 0.000 0.713 420 G HN 0.278 nan 8.290 nan 0.000 0.515 421 I N 0.441 120.993 120.570 -0.030 0.000 2.396 421 I HA 0.280 4.446 4.170 -0.008 0.000 0.292 421 I C 1.831 177.933 176.117 -0.026 0.000 0.999 421 I CA -0.815 60.471 61.300 -0.023 0.000 1.310 421 I CB 1.207 39.195 38.000 -0.019 0.000 1.404 421 I HN -0.019 nan 8.210 nan 0.000 0.496 422 L N 3.304 124.515 121.223 -0.020 0.000 2.209 422 L HA 0.036 4.371 4.340 -0.008 0.000 0.207 422 L C 0.617 177.476 176.870 -0.018 0.000 1.094 422 L CA 0.851 55.680 54.840 -0.020 0.000 0.790 422 L CB -0.153 41.897 42.059 -0.015 0.000 0.932 422 L HN 0.614 nan 8.230 nan 0.000 0.447 423 D N 0.503 120.894 120.400 -0.014 0.000 2.477 423 D HA 0.009 4.645 4.640 -0.008 0.000 0.239 423 D C 0.667 176.961 176.300 -0.011 0.000 1.102 423 D CA -0.316 53.677 54.000 -0.011 0.000 0.901 423 D CB 0.675 41.470 40.800 -0.007 0.000 1.026 423 D HN 0.211 nan 8.370 nan 0.000 0.515 424 D N 1.210 121.601 120.400 -0.015 0.000 2.350 424 D HA -0.183 4.453 4.640 -0.008 0.000 0.216 424 D C 1.185 177.483 176.300 -0.004 0.000 0.968 424 D CA 0.408 54.400 54.000 -0.013 0.000 0.894 424 D CB 0.068 40.853 40.800 -0.024 0.000 0.909 424 D HN 0.307 nan 8.370 nan 0.000 0.520 425 S N -0.004 115.694 115.700 -0.002 0.000 2.507 425 S HA -0.138 4.327 4.470 -0.008 0.000 0.235 425 S C 1.768 176.370 174.600 0.002 0.000 0.988 425 S CA 0.308 58.510 58.200 0.002 0.000 0.944 425 S CB -0.017 63.185 63.200 0.003 0.000 0.762 425 S HN 0.061 nan 8.310 nan 0.000 0.526 426 Q N 0.984 120.785 119.800 0.000 0.000 2.436 426 Q HA 0.195 4.530 4.340 -0.008 0.000 0.209 426 Q C 1.915 177.917 176.000 0.003 0.000 0.965 426 Q CA 0.607 56.410 55.803 0.001 0.000 0.910 426 Q CB -0.542 28.196 28.738 -0.001 0.000 0.980 426 Q HN 0.622 nan 8.270 nan 0.000 0.491 427 L N 0.395 121.621 121.223 0.005 0.000 2.376 427 L HA -0.057 4.278 4.340 -0.008 0.000 0.219 427 L C 1.163 178.039 176.870 0.010 0.000 1.133 427 L CA 0.353 55.199 54.840 0.010 0.000 0.816 427 L CB -0.113 41.955 42.059 0.015 0.000 0.933 427 L HN 0.064 nan 8.230 nan 0.000 0.449 428 E N 0.000 120.205 120.200 0.009 0.000 2.725 428 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 428 E CA 0.000 56.405 56.400 0.008 0.000 0.976 428 E CB 0.000 29.704 29.700 0.007 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440