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 2oz0_1_B DATA FIRST_RESID 98 DATA SEQUENCE APGETKEDIA RKEQLKSLLP PLDNIINLYD FEYLASQTLT KQAWAYYSSG DATA SEQUENCE ANDEVTHREN HNAYHRIFFK PKILVDVRKV DISTDMLGSH VDVPFYVSAT DATA SEQUENCE ALCKLGNPLE GEKDVARGCG QGVTKVPQMI STLASCSPEE IIEAAPSDKQ DATA SEQUENCE IQWYQLYVNS DRKITDDLVK NVEKLGVKAL FVTVDAPSLG QREKDMKLKF DATA SEQUENCE SNXXXXXXXX XXXXXXXXXG ASRALSKFID PSLTWKDIEE LKKKTKLPIV DATA SEQUENCE IKGVQRTEDV IKAAEIGVSG VVLSNQGGRQ LDFSRAPIEV LAETMPILEQ DATA SEQUENCE RNLKDKLEVF VDGGVRRGTD VLKALCLGAK GVGLGRPFLY ANSCYGRNGV DATA SEQUENCE EKAIEILRDE IEMSMRLLGV TSIAELKPDL LDLSTLKART VGVPNDVLYN DATA SEQUENCE EVYEGPTLTE FED 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 98 A HA 0.000 nan 4.320 nan 0.000 0.244 98 A C 0.000 177.585 177.584 0.002 0.000 1.274 98 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 98 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 99 P HA -0.087 nan 4.420 nan 0.000 0.042 99 P C 0.732 178.042 177.300 0.016 0.000 0.711 99 P CA 1.941 65.048 63.100 0.012 0.000 1.000 99 P CB -1.050 30.659 31.700 0.015 0.000 1.820 100 G N -0.590 108.219 108.800 0.015 0.000 3.441 100 G HA2 0.002 3.962 3.960 0.000 0.000 0.263 100 G HA3 0.002 3.962 3.960 0.000 0.000 0.263 100 G C 0.554 175.463 174.900 0.015 0.000 1.014 100 G CA -0.135 44.977 45.100 0.019 0.000 0.833 100 G HN 0.093 nan 8.290 nan 0.000 0.514 101 E N 1.672 121.878 120.200 0.010 0.000 2.338 101 E HA 0.068 4.418 4.350 0.000 0.000 0.231 101 E C 1.138 177.740 176.600 0.003 0.000 1.231 101 E CA -0.184 56.219 56.400 0.005 0.000 1.490 101 E CB -0.444 29.258 29.700 0.003 0.000 1.360 101 E HN 0.333 nan 8.360 nan 0.000 0.435 102 T N 0.817 115.374 114.554 0.005 0.000 3.437 102 T HA -0.279 4.071 4.350 0.000 0.000 0.275 102 T C 0.971 175.672 174.700 0.001 0.000 1.230 102 T CA 0.836 62.939 62.100 0.004 0.000 2.162 102 T CB -1.274 67.598 68.868 0.006 0.000 0.785 102 T HN 0.409 nan 8.240 nan 0.000 0.555 103 K N -0.765 119.635 120.400 -0.001 0.000 3.290 103 K HA -0.367 3.953 4.320 0.000 0.000 0.309 103 K C 0.823 177.419 176.600 -0.006 0.000 1.207 103 K CA 2.022 58.307 56.287 -0.003 0.000 0.939 103 K CB -2.067 30.432 32.500 -0.002 0.000 1.230 103 K HN 0.643 nan 8.250 nan 0.000 0.428 104 E N 1.688 121.884 120.200 -0.007 0.000 2.333 104 E HA -0.164 4.186 4.350 0.000 0.000 0.198 104 E C 0.583 177.174 176.600 -0.015 0.000 1.007 104 E CA 1.745 58.139 56.400 -0.010 0.000 0.845 104 E CB -0.625 29.070 29.700 -0.009 0.000 0.766 104 E HN 0.627 nan 8.360 nan 0.000 0.507 105 D N 0.779 121.171 120.400 -0.013 0.000 2.421 105 D HA -0.148 4.492 4.640 0.000 0.000 0.223 105 D C 0.790 177.078 176.300 -0.019 0.000 0.979 105 D CA 0.986 54.977 54.000 -0.016 0.000 0.959 105 D CB -0.271 40.521 40.800 -0.012 0.000 0.874 105 D HN 0.515 nan 8.370 nan 0.000 0.513 106 I N -1.737 118.822 120.570 -0.018 0.000 4.160 106 I HA 0.328 4.498 4.170 0.000 0.000 0.325 106 I C 1.541 177.646 176.117 -0.020 0.000 1.455 106 I CA -0.238 61.051 61.300 -0.018 0.000 1.142 106 I CB 0.308 38.300 38.000 -0.013 0.000 1.262 106 I HN -0.039 nan 8.210 nan 0.000 0.483 107 A N 1.646 124.452 122.820 -0.023 0.000 1.835 107 A HA -0.079 4.241 4.320 0.000 0.000 0.213 107 A C 2.242 179.803 177.584 -0.039 0.000 1.210 107 A CA 1.144 53.163 52.037 -0.029 0.000 0.605 107 A CB -0.344 18.637 19.000 -0.031 0.000 0.860 107 A HN 0.213 nan 8.150 nan 0.000 0.447 108 R N -0.339 120.135 120.500 -0.043 0.000 2.228 108 R HA -0.152 4.189 4.340 0.000 0.000 0.259 108 R C 1.854 178.124 176.300 -0.049 0.000 1.183 108 R CA 1.751 57.819 56.100 -0.053 0.000 1.002 108 R CB -0.291 29.983 30.300 -0.044 0.000 0.879 108 R HN 0.353 nan 8.270 nan 0.000 0.467 109 K N 0.259 120.637 120.400 -0.037 0.000 2.098 109 K HA -0.031 4.289 4.320 0.000 0.000 0.203 109 K C 1.678 178.258 176.600 -0.033 0.000 1.051 109 K CA 1.580 57.847 56.287 -0.033 0.000 0.957 109 K CB -0.007 32.478 32.500 -0.025 0.000 0.738 109 K HN 0.469 nan 8.250 nan 0.000 0.447 110 E N -0.158 120.024 120.200 -0.030 0.000 2.077 110 E HA -0.218 4.132 4.350 0.000 0.000 0.193 110 E C 1.941 178.521 176.600 -0.034 0.000 0.989 110 E CA 0.921 57.306 56.400 -0.027 0.000 0.800 110 E CB -0.217 29.470 29.700 -0.021 0.000 0.746 110 E HN 0.042 nan 8.360 nan 0.000 0.452 111 Q N 1.026 120.798 119.800 -0.046 0.000 2.002 111 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 111 Q C 2.215 178.175 176.000 -0.067 0.000 0.988 111 Q CA 1.490 57.256 55.803 -0.062 0.000 0.843 111 Q CB -0.362 28.325 28.738 -0.086 0.000 0.908 111 Q HN 0.314 nan 8.270 nan 0.000 0.420 112 L N 0.057 121.238 121.223 -0.070 0.000 2.056 112 L HA -0.107 4.233 4.340 0.000 0.000 0.207 112 L C 0.871 177.697 176.870 -0.074 0.000 1.078 112 L CA 0.640 55.427 54.840 -0.088 0.000 0.749 112 L CB -0.091 41.922 42.059 -0.077 0.000 0.901 112 L HN 0.057 nan 8.230 nan 0.000 0.433 113 K N 1.521 121.891 120.400 -0.051 0.000 2.253 113 K HA -0.039 4.281 4.320 0.000 0.000 0.273 113 K C 0.296 176.882 176.600 -0.024 0.000 1.118 113 K CA -0.080 56.187 56.287 -0.033 0.000 1.100 113 K CB 0.061 32.545 32.500 -0.027 0.000 0.932 113 K HN 0.210 nan 8.250 nan 0.000 0.433 114 S N 4.308 119.998 115.700 -0.017 0.000 2.752 114 S HA -0.055 4.415 4.470 0.000 0.000 0.329 114 S C 0.710 175.310 174.600 0.001 0.000 1.204 114 S CA -0.359 57.836 58.200 -0.010 0.000 1.252 114 S CB 0.312 63.520 63.200 0.013 0.000 1.053 114 S HN 0.600 nan 8.310 nan 0.000 0.533 115 L N 3.253 124.470 121.223 -0.009 0.000 2.537 115 L HA 0.363 4.703 4.340 0.000 0.000 0.224 115 L C 0.900 177.781 176.870 0.018 0.000 1.065 115 L CA 0.231 55.070 54.840 -0.002 0.000 0.860 115 L CB -0.147 41.904 42.059 -0.014 0.000 1.086 115 L HN 0.665 nan 8.230 nan 0.000 0.482 116 L N 2.015 123.246 121.223 0.014 0.000 2.653 116 L HA -0.044 4.296 4.340 0.000 0.000 0.288 116 L C -1.855 175.103 176.870 0.147 0.000 1.243 116 L CA -0.437 54.453 54.840 0.083 0.000 0.906 116 L CB -0.588 41.470 42.059 -0.003 0.000 1.154 116 L HN 0.026 nan 8.230 nan 0.000 0.498 117 P HA 0.204 nan 4.420 nan 0.000 0.276 117 P C -2.419 174.991 177.300 0.184 0.000 1.252 117 P CA -1.506 61.680 63.100 0.143 0.000 0.802 117 P CB -0.139 31.623 31.700 0.104 0.000 1.035 118 P HA -0.062 nan 4.420 nan 0.000 0.256 118 P C 0.303 177.618 177.300 0.025 0.000 1.189 118 P CA -0.025 63.123 63.100 0.080 0.000 0.808 118 P CB -0.071 31.657 31.700 0.047 0.000 0.793 119 L N 4.081 125.296 121.223 -0.013 0.000 5.960 119 L HA -0.118 4.222 4.340 0.000 0.000 0.254 119 L C 0.562 177.363 176.870 -0.114 0.000 1.635 119 L CA 1.499 56.210 54.840 -0.215 0.000 0.818 119 L CB -1.605 40.291 42.059 -0.271 0.000 1.434 119 L HN 0.489 nan 8.230 nan 0.000 0.375 120 D N -3.332 117.019 120.400 -0.081 0.000 2.075 120 D HA -0.103 4.537 4.640 0.000 0.000 0.680 120 D C 0.791 177.061 176.300 -0.050 0.000 0.749 120 D CA 0.056 54.023 54.000 -0.055 0.000 1.219 120 D CB -0.611 40.174 40.800 -0.025 0.000 1.394 120 D HN 0.268 nan 8.370 nan 0.000 0.388 121 N N 1.143 119.819 118.700 -0.040 0.000 2.588 121 N HA 0.044 4.784 4.740 0.000 0.000 0.190 121 N C 0.717 176.178 175.510 -0.082 0.000 1.094 121 N CA 0.593 53.619 53.050 -0.041 0.000 0.921 121 N CB 0.231 38.712 38.487 -0.011 0.000 0.959 121 N HN 0.503 nan 8.380 nan 0.000 0.448 122 I N 0.639 121.127 120.570 -0.136 0.000 2.474 122 I HA 0.040 4.210 4.170 0.000 0.000 0.287 122 I C 1.097 177.072 176.117 -0.237 0.000 1.048 122 I CA 0.077 61.236 61.300 -0.234 0.000 1.383 122 I CB 1.154 38.921 38.000 -0.388 0.000 1.412 122 I HN -0.011 nan 8.210 nan 0.000 0.531 123 I N 4.932 125.359 120.570 -0.238 0.000 4.124 123 I HA 0.045 4.215 4.170 0.000 0.000 0.311 123 I C 0.485 176.494 176.117 -0.181 0.000 1.259 123 I CA 0.150 61.349 61.300 -0.169 0.000 1.315 123 I CB 0.401 38.336 38.000 -0.108 0.000 1.223 123 I HN 0.673 nan 8.210 nan 0.000 0.441 124 N N -0.784 117.781 118.700 -0.226 0.000 2.853 124 N HA 0.185 4.925 4.740 0.000 0.000 0.258 124 N C 0.050 175.368 175.510 -0.320 0.000 1.444 124 N CA -0.688 52.244 53.050 -0.196 0.000 0.837 124 N CB 1.829 40.292 38.487 -0.039 0.000 1.489 124 N HN -0.287 nan 8.380 nan 0.000 0.529 125 L N 0.180 121.219 121.223 -0.308 0.000 2.129 125 L HA -0.134 4.206 4.340 0.000 0.000 0.212 125 L C 2.065 178.756 176.870 -0.299 0.000 1.087 125 L CA 1.708 56.350 54.840 -0.330 0.000 0.757 125 L CB -1.394 40.425 42.059 -0.400 0.000 0.896 125 L HN 0.562 nan 8.230 nan 0.000 0.434 126 Y N -0.421 119.786 120.300 -0.155 0.000 2.165 126 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 126 Y C 2.474 178.324 175.900 -0.084 0.000 1.155 126 Y CA 1.195 59.225 58.100 -0.117 0.000 1.164 126 Y CB -0.691 37.701 38.460 -0.112 0.000 0.978 126 Y HN 0.222 nan 8.280 nan 0.000 0.513 127 D N -0.024 120.374 120.400 -0.003 0.000 2.133 127 D HA -0.207 4.434 4.640 0.000 0.000 0.192 127 D C 1.950 178.272 176.300 0.037 0.000 1.001 127 D CA 1.600 55.580 54.000 -0.034 0.000 0.844 127 D CB -0.577 40.117 40.800 -0.176 0.000 0.944 127 D HN 0.201 nan 8.370 nan 0.000 0.447 128 F N 1.316 121.291 119.950 0.041 0.000 2.011 128 F HA -0.170 4.357 4.527 0.000 0.000 0.296 128 F C 2.555 178.369 175.800 0.024 0.000 1.144 128 F CA 1.097 59.142 58.000 0.076 0.000 1.185 128 F CB -1.202 37.848 39.000 0.084 0.000 0.961 128 F HN 0.025 nan 8.300 nan 0.000 0.485 129 E N -0.871 119.382 120.200 0.089 0.000 2.164 129 E HA -0.350 4.000 4.350 0.000 0.000 0.206 129 E C 2.275 178.834 176.600 -0.069 0.000 1.032 129 E CA 1.888 58.114 56.400 -0.289 0.000 0.832 129 E CB -0.566 28.873 29.700 -0.435 0.000 0.742 129 E HN 0.617 nan 8.360 nan 0.000 0.460 130 Y N 0.103 120.368 120.300 -0.058 0.000 2.089 130 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 130 Y C 2.122 177.972 175.900 -0.083 0.000 1.139 130 Y CA 1.105 59.164 58.100 -0.069 0.000 1.123 130 Y CB -0.164 38.275 38.460 -0.036 0.000 0.980 130 Y HN 0.071 nan 8.280 nan 0.000 0.493 131 L N 0.824 121.890 121.223 -0.261 0.000 2.079 131 L HA -0.239 4.101 4.340 0.000 0.000 0.210 131 L C 2.734 179.481 176.870 -0.206 0.000 1.081 131 L CA 1.845 56.514 54.840 -0.285 0.000 0.752 131 L CB -1.768 40.293 42.059 0.004 0.000 0.896 131 L HN 0.453 nan 8.230 nan 0.000 0.433 132 A N -0.511 122.270 122.820 -0.065 0.000 1.865 132 A HA -0.265 4.055 4.320 0.000 0.000 0.217 132 A C 2.472 179.921 177.584 -0.226 0.000 1.191 132 A CA 2.463 54.526 52.037 0.042 0.000 0.623 132 A CB -1.067 18.159 19.000 0.377 0.000 0.826 132 A HN 0.558 nan 8.150 nan 0.000 0.444 133 S N -0.235 115.117 115.700 -0.579 0.000 2.419 133 S HA -0.168 4.302 4.470 0.000 0.000 0.235 133 S C 1.244 175.249 174.600 -0.992 0.000 1.019 133 S CA 1.372 58.700 58.200 -1.452 0.000 0.982 133 S CB -0.208 62.415 63.200 -0.961 0.000 0.789 133 S HN 0.786 nan 8.310 nan 0.000 0.490 134 Q N 0.915 120.371 119.800 -0.572 0.000 2.563 134 Q HA 0.281 4.621 4.340 0.000 0.000 0.367 134 Q C 0.233 176.074 176.000 -0.265 0.000 0.845 134 Q CA 0.312 55.884 55.803 -0.385 0.000 1.077 134 Q CB -0.049 28.509 28.738 -0.301 0.000 1.409 134 Q HN 0.535 nan 8.270 nan 0.000 0.396 135 T N -3.115 111.310 114.554 -0.216 0.000 3.176 135 T HA 0.282 4.632 4.350 0.000 0.000 0.259 135 T C 0.985 175.642 174.700 -0.071 0.000 0.978 135 T CA -0.012 62.012 62.100 -0.127 0.000 1.050 135 T CB -0.191 68.606 68.868 -0.118 0.000 1.136 135 T HN 0.256 nan 8.240 nan 0.000 0.465 136 L N 3.045 124.253 121.223 -0.025 0.000 2.489 136 L HA 0.270 4.610 4.340 0.000 0.000 0.285 136 L C 0.354 177.253 176.870 0.050 0.000 1.259 136 L CA -0.140 54.736 54.840 0.059 0.000 0.828 136 L CB -0.808 41.376 42.059 0.208 0.000 1.094 136 L HN 0.209 nan 8.230 nan 0.000 0.524 137 T N 0.650 115.240 114.554 0.060 0.000 2.930 137 T HA 0.039 4.389 4.350 0.000 0.000 0.306 137 T C 1.264 176.030 174.700 0.110 0.000 1.045 137 T CA -0.458 61.673 62.100 0.051 0.000 1.134 137 T CB 0.915 69.795 68.868 0.019 0.000 0.961 137 T HN 0.523 nan 8.240 nan 0.000 0.545 138 K N 1.191 121.646 120.400 0.091 0.000 2.189 138 K HA -0.275 4.045 4.320 0.000 0.000 0.207 138 K C 2.338 179.019 176.600 0.136 0.000 1.046 138 K CA 1.863 58.231 56.287 0.136 0.000 0.928 138 K CB -0.026 32.520 32.500 0.077 0.000 0.720 138 K HN 0.622 nan 8.250 nan 0.000 0.458 139 Q N -0.188 119.650 119.800 0.062 0.000 2.339 139 Q HA 0.087 4.427 4.340 0.000 0.000 0.205 139 Q C 1.650 177.630 176.000 -0.033 0.000 0.925 139 Q CA 1.103 56.909 55.803 0.005 0.000 0.898 139 Q CB 0.134 28.859 28.738 -0.022 0.000 1.013 139 Q HN 0.178 nan 8.270 nan 0.000 0.504 140 A N 0.614 123.415 122.820 -0.031 0.000 1.861 140 A HA -0.036 4.284 4.320 0.000 0.000 0.212 140 A C 1.989 179.513 177.584 -0.099 0.000 1.199 140 A CA 0.811 52.731 52.037 -0.195 0.000 0.613 140 A CB -1.541 17.385 19.000 -0.125 0.000 0.846 140 A HN 0.702 nan 8.150 nan 0.000 0.446 141 W N 1.120 122.408 121.300 -0.019 0.000 2.304 141 W HA -0.314 4.346 4.660 0.000 0.000 0.315 141 W C 2.236 178.813 176.519 0.096 0.000 1.233 141 W CA 2.307 59.719 57.345 0.112 0.000 1.261 141 W CB -0.246 29.268 29.460 0.091 0.000 1.150 141 W HN 0.428 nan 8.180 nan 0.000 0.494 142 A N 0.074 122.866 122.820 -0.046 0.000 1.873 142 A HA -0.337 3.983 4.320 0.000 0.000 0.218 142 A C 1.828 179.300 177.584 -0.187 0.000 1.193 142 A CA 2.034 53.958 52.037 -0.187 0.000 0.629 142 A CB -1.889 17.080 19.000 -0.052 0.000 0.826 142 A HN 0.609 nan 8.150 nan 0.000 0.447 143 Y N -0.988 119.178 120.300 -0.224 0.000 2.128 143 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 143 Y C 2.251 178.078 175.900 -0.122 0.000 1.154 143 Y CA 2.064 60.040 58.100 -0.207 0.000 1.149 143 Y CB -0.511 37.786 38.460 -0.271 0.000 0.976 143 Y HN 0.448 nan 8.280 nan 0.000 0.505 144 Y N -0.510 119.712 120.300 -0.129 0.000 2.163 144 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 144 Y C 2.956 178.638 175.900 -0.362 0.000 1.136 144 Y CA 0.792 58.756 58.100 -0.227 0.000 1.147 144 Y CB -0.319 38.075 38.460 -0.110 0.000 0.987 144 Y HN 0.313 nan 8.280 nan 0.000 0.509 145 S N 0.109 115.596 115.700 -0.355 0.000 2.377 145 S HA -0.091 4.379 4.470 0.000 0.000 0.223 145 S C 1.298 175.718 174.600 -0.300 0.000 1.030 145 S CA 0.217 58.123 58.200 -0.490 0.000 0.970 145 S CB -0.947 61.478 63.200 -1.292 0.000 0.830 145 S HN 0.334 nan 8.310 nan 0.000 0.473 146 S N 0.821 116.328 115.700 -0.321 0.000 2.589 146 S HA 0.556 5.026 4.470 0.000 0.000 0.256 146 S C 0.454 174.950 174.600 -0.174 0.000 1.383 146 S CA -0.193 57.885 58.200 -0.204 0.000 0.983 146 S CB 0.040 63.118 63.200 -0.203 0.000 0.908 146 S HN 0.977 nan 8.310 nan 0.000 0.572 147 G N -1.247 107.496 108.800 -0.094 0.000 2.695 147 G HA2 0.685 4.646 3.960 0.000 0.000 0.290 147 G HA3 0.685 4.646 3.960 0.000 0.000 0.290 147 G C -0.695 174.178 174.900 -0.046 0.000 1.410 147 G CA -0.685 44.376 45.100 -0.067 0.000 0.844 147 G HN 1.114 nan 8.290 nan 0.000 0.478 148 A N 0.458 123.256 122.820 -0.036 0.000 2.483 148 A HA 0.405 4.725 4.320 0.000 0.000 0.238 148 A C 1.485 179.068 177.584 -0.002 0.000 1.070 148 A CA 0.601 52.626 52.037 -0.021 0.000 0.770 148 A CB -0.429 18.566 19.000 -0.007 0.000 1.008 148 A HN 1.412 nan 8.150 nan 0.000 0.497 149 N N 1.490 120.194 118.700 0.006 0.000 1.122 149 N HA -0.351 4.389 4.740 0.000 0.000 0.145 149 N C 0.215 175.737 175.510 0.018 0.000 0.360 149 N CA 2.011 55.075 53.050 0.022 0.000 1.017 149 N CB -0.871 37.641 38.487 0.042 0.000 1.540 149 N HN 0.729 nan 8.380 nan 0.000 0.447 150 D N 2.019 122.435 120.400 0.025 0.000 2.349 150 D HA 0.020 4.660 4.640 0.000 0.000 0.215 150 D C 0.014 176.293 176.300 -0.034 0.000 1.016 150 D CA 0.612 54.617 54.000 0.009 0.000 0.870 150 D CB -0.077 40.749 40.800 0.045 0.000 0.917 150 D HN 0.510 nan 8.370 nan 0.000 0.524 151 E N -0.822 119.355 120.200 -0.038 0.000 2.759 151 E HA -0.199 4.152 4.350 0.000 0.000 0.280 151 E C 1.484 178.026 176.600 -0.098 0.000 1.009 151 E CA 0.357 56.743 56.400 -0.024 0.000 0.849 151 E CB -2.190 27.512 29.700 0.004 0.000 1.415 151 E HN 0.303 nan 8.360 nan 0.000 0.412 152 V N -2.605 117.195 119.914 -0.190 0.000 2.239 152 V HA -0.227 3.893 4.120 0.000 0.000 0.242 152 V C 2.135 178.114 176.094 -0.192 0.000 1.038 152 V CA 2.116 64.250 62.300 -0.277 0.000 1.002 152 V CB -1.012 30.493 31.823 -0.530 0.000 0.641 152 V HN 0.255 nan 8.190 nan 0.000 0.449 153 T N 0.154 114.591 114.554 -0.196 0.000 2.597 153 T HA -0.317 4.033 4.350 0.000 0.000 0.267 153 T C 1.756 176.469 174.700 0.021 0.000 1.053 153 T CA 2.576 64.624 62.100 -0.088 0.000 1.165 153 T CB -0.805 68.028 68.868 -0.058 0.000 0.863 153 T HN 0.841 nan 8.240 nan 0.000 0.427 154 H N 1.982 121.006 119.070 -0.077 0.000 2.315 154 H HA -0.211 4.345 4.556 0.000 0.000 0.284 154 H C 2.405 177.717 175.328 -0.027 0.000 1.102 154 H CA 2.491 58.510 56.048 -0.048 0.000 1.159 154 H CB -0.652 29.077 29.762 -0.055 0.000 1.382 154 H HN 0.237 nan 8.280 nan 0.000 0.542 155 R N -0.151 120.284 120.500 -0.108 0.000 2.081 155 R HA -0.109 4.231 4.340 0.000 0.000 0.235 155 R C 2.533 178.817 176.300 -0.026 0.000 1.131 155 R CA 1.439 57.454 56.100 -0.142 0.000 0.960 155 R CB -0.343 29.850 30.300 -0.179 0.000 0.856 155 R HN 0.485 nan 8.270 nan 0.000 0.436 156 E N 1.013 121.183 120.200 -0.050 0.000 2.086 156 E HA -0.262 4.088 4.350 0.000 0.000 0.200 156 E C 1.164 177.758 176.600 -0.011 0.000 1.012 156 E CA 2.191 58.561 56.400 -0.051 0.000 0.812 156 E CB -0.416 29.237 29.700 -0.078 0.000 0.743 156 E HN 0.422 nan 8.360 nan 0.000 0.453 157 N N -1.319 117.407 118.700 0.043 0.000 2.132 157 N HA -0.263 4.477 4.740 0.000 0.000 0.191 157 N C 1.796 177.410 175.510 0.174 0.000 1.015 157 N CA 1.234 54.341 53.050 0.094 0.000 0.864 157 N CB -0.339 38.221 38.487 0.123 0.000 1.006 157 N HN 0.305 nan 8.380 nan 0.000 0.430 158 H N 1.198 120.300 119.070 0.053 0.000 2.333 158 H HA 0.066 4.622 4.556 0.000 0.000 0.302 158 H C 1.407 176.691 175.328 -0.074 0.000 1.075 158 H CA 1.737 57.805 56.048 0.034 0.000 1.348 158 H CB -0.262 29.491 29.762 -0.014 0.000 1.393 158 H HN 0.241 nan 8.280 nan 0.000 0.509 159 N N 0.190 118.708 118.700 -0.303 0.000 2.166 159 N HA -0.111 4.629 4.740 0.000 0.000 0.186 159 N C 1.987 177.288 175.510 -0.349 0.000 1.019 159 N CA 0.972 53.721 53.050 -0.502 0.000 0.856 159 N CB -0.196 38.140 38.487 -0.252 0.000 0.993 159 N HN 0.431 nan 8.380 nan 0.000 0.426 160 A N 0.436 123.142 122.820 -0.190 0.000 2.139 160 A HA -0.195 4.125 4.320 0.000 0.000 0.221 160 A C 1.453 178.897 177.584 -0.233 0.000 1.159 160 A CA 1.104 53.032 52.037 -0.183 0.000 0.662 160 A CB -0.944 17.944 19.000 -0.186 0.000 0.796 160 A HN 0.388 nan 8.150 nan 0.000 0.463 161 Y N -0.717 119.459 120.300 -0.206 0.000 2.315 161 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 161 Y C 2.190 178.087 175.900 -0.005 0.000 1.154 161 Y CA 1.850 59.884 58.100 -0.110 0.000 1.229 161 Y CB -0.184 38.208 38.460 -0.113 0.000 0.980 161 Y HN 0.478 nan 8.280 nan 0.000 0.540 162 H N -0.977 118.029 119.070 -0.106 0.000 2.547 162 H HA 0.130 4.686 4.556 0.000 0.000 0.266 162 H C 1.416 176.702 175.328 -0.070 0.000 0.988 162 H CA 0.173 56.131 56.048 -0.150 0.000 1.147 162 H CB -0.117 29.565 29.762 -0.133 0.000 1.365 162 H HN 0.239 nan 8.280 nan 0.000 0.589 163 R N 0.343 120.878 120.500 0.060 0.000 2.328 163 R HA 0.176 4.516 4.340 0.000 0.000 0.200 163 R C -0.094 176.260 176.300 0.089 0.000 0.983 163 R CA 0.293 56.438 56.100 0.076 0.000 1.062 163 R CB 0.321 30.635 30.300 0.025 0.000 0.956 163 R HN 0.162 nan 8.270 nan 0.000 0.479 164 I N 0.534 121.107 120.570 0.005 0.000 2.436 164 I HA 0.323 4.493 4.170 0.000 0.000 0.289 164 I C -0.707 175.280 176.117 -0.218 0.000 1.010 164 I CA -0.680 60.587 61.300 -0.056 0.000 1.098 164 I CB 1.371 39.302 38.000 -0.114 0.000 1.266 164 I HN -0.126 nan 8.210 nan 0.000 0.434 165 F N 4.429 124.244 119.950 -0.225 0.000 2.593 165 F HA 0.530 5.057 4.527 0.000 0.000 0.320 165 F C -0.316 175.326 175.800 -0.264 0.000 1.060 165 F CA -0.563 57.241 58.000 -0.328 0.000 0.940 165 F CB 1.893 40.802 39.000 -0.150 0.000 1.268 165 F HN 0.123 nan 8.300 nan 0.000 0.475 166 F N 1.506 121.563 119.950 0.178 0.000 2.438 166 F HA 0.297 4.824 4.527 0.000 0.000 0.356 166 F C 0.502 176.372 175.800 0.116 0.000 1.099 166 F CA -1.142 56.928 58.000 0.116 0.000 1.185 166 F CB 0.663 39.704 39.000 0.068 0.000 1.115 166 F HN 0.169 nan 8.300 nan 0.000 0.526 167 K N 5.416 125.999 120.400 0.305 0.000 2.243 167 K HA 0.121 4.441 4.320 0.000 0.000 0.232 167 K C -2.109 174.570 176.600 0.131 0.000 1.237 167 K CA -1.126 55.271 56.287 0.184 0.000 1.161 167 K CB -0.565 32.008 32.500 0.121 0.000 1.505 167 K HN 0.350 nan 8.250 nan 0.000 0.271 168 P HA 0.122 nan 4.420 nan 0.000 0.279 168 P C -0.739 176.572 177.300 0.019 0.000 1.282 168 P CA -0.526 62.590 63.100 0.027 0.000 0.788 168 P CB 0.919 32.615 31.700 -0.005 0.000 1.139 169 K N -0.001 120.397 120.400 -0.003 0.000 2.270 169 K HA 0.527 4.847 4.320 0.000 0.000 0.255 169 K C -0.808 175.790 176.600 -0.004 0.000 0.936 169 K CA -0.781 55.506 56.287 -0.000 0.000 0.809 169 K CB 0.942 33.438 32.500 -0.005 0.000 1.131 169 K HN 0.261 nan 8.250 nan 0.000 0.427 170 I N 4.138 124.709 120.570 0.001 0.000 2.562 170 I HA 0.297 4.467 4.170 0.000 0.000 0.301 170 I C 0.396 176.514 176.117 0.001 0.000 1.003 170 I CA -0.909 60.392 61.300 0.002 0.000 1.127 170 I CB 1.350 39.354 38.000 0.007 0.000 1.304 170 I HN 0.735 nan 8.210 nan 0.000 0.446 171 L N 4.764 125.987 121.223 0.000 0.000 3.843 171 L HA -0.181 4.159 4.340 0.000 0.000 0.411 171 L C -0.558 176.312 176.870 -0.000 0.000 1.205 171 L CA 0.048 54.888 54.840 0.001 0.000 0.945 171 L CB -1.471 40.589 42.059 0.002 0.000 1.929 171 L HN 0.254 nan 8.230 nan 0.000 0.934 172 V N 0.004 119.916 119.914 -0.002 0.000 2.465 172 V HA 0.227 4.347 4.120 0.000 0.000 0.279 172 V C 0.536 176.628 176.094 -0.004 0.000 1.045 172 V CA -0.296 62.002 62.300 -0.003 0.000 0.938 172 V CB 1.743 33.562 31.823 -0.006 0.000 0.986 172 V HN 0.156 nan 8.190 nan 0.000 0.467 173 D N 4.510 124.908 120.400 -0.002 0.000 2.325 173 D HA 0.184 4.824 4.640 0.000 0.000 0.251 173 D C 0.216 176.514 176.300 -0.003 0.000 1.196 173 D CA -0.094 53.905 54.000 -0.002 0.000 0.866 173 D CB 1.571 42.371 40.800 -0.000 0.000 1.101 173 D HN 0.420 nan 8.370 nan 0.000 0.476 174 V N 3.359 123.270 119.914 -0.004 0.000 2.771 174 V HA 0.302 4.422 4.120 0.000 0.000 0.355 174 V C 1.440 177.532 176.094 -0.003 0.000 1.289 174 V CA -0.710 61.587 62.300 -0.005 0.000 1.231 174 V CB 0.405 32.222 31.823 -0.010 0.000 1.396 174 V HN 0.523 nan 8.190 nan 0.000 0.628 175 R N 2.321 122.821 120.500 -0.001 0.000 2.120 175 R HA 0.017 4.357 4.340 0.000 0.000 0.234 175 R C 0.708 177.009 176.300 0.002 0.000 1.123 175 R CA 1.628 57.729 56.100 0.001 0.000 0.975 175 R CB 0.229 30.530 30.300 0.002 0.000 0.866 175 R HN 0.745 nan 8.270 nan 0.000 0.446 176 K N 0.508 120.909 120.400 0.003 0.000 2.443 176 K HA 0.353 4.673 4.320 0.000 0.000 0.252 176 K C -1.685 174.918 176.600 0.005 0.000 0.933 176 K CA -0.721 55.569 56.287 0.005 0.000 0.792 176 K CB 2.309 34.813 32.500 0.006 0.000 1.185 176 K HN -0.101 nan 8.250 nan 0.000 0.425 177 V N 3.120 123.038 119.914 0.006 0.000 2.823 177 V HA 0.395 4.515 4.120 0.000 0.000 0.312 177 V C -1.074 175.027 176.094 0.013 0.000 1.072 177 V CA -0.772 61.532 62.300 0.007 0.000 0.937 177 V CB 1.836 33.661 31.823 0.003 0.000 1.013 177 V HN 0.969 nan 8.190 nan 0.000 0.430 178 D N 3.960 124.369 120.400 0.015 0.000 2.593 178 D HA 0.297 4.937 4.640 0.000 0.000 0.251 178 D C -0.605 175.705 176.300 0.017 0.000 1.140 178 D CA -0.373 53.639 54.000 0.020 0.000 0.855 178 D CB 2.317 43.134 40.800 0.028 0.000 1.267 178 D HN 0.572 nan 8.370 nan 0.000 0.532 179 I N 3.031 123.610 120.570 0.015 0.000 3.569 179 I HA 0.079 4.250 4.170 0.000 0.000 0.334 179 I C -0.665 175.439 176.117 -0.021 0.000 1.570 179 I CA -0.098 61.208 61.300 0.011 0.000 1.082 179 I CB -0.167 37.851 38.000 0.029 0.000 1.323 179 I HN 0.365 nan 8.210 nan 0.000 0.489 180 S N -0.691 114.987 115.700 -0.035 0.000 2.709 180 S HA 0.835 5.305 4.470 0.000 0.000 0.302 180 S C -0.241 174.285 174.600 -0.123 0.000 1.127 180 S CA -0.489 57.636 58.200 -0.126 0.000 0.905 180 S CB 3.028 66.142 63.200 -0.143 0.000 1.151 180 S HN 0.182 nan 8.310 nan 0.000 0.510 181 T N -0.213 114.202 114.554 -0.232 0.000 2.652 181 T HA 0.462 4.812 4.350 0.000 0.000 0.303 181 T C -2.675 171.925 174.700 -0.167 0.000 1.738 181 T CA -0.395 61.636 62.100 -0.115 0.000 0.969 181 T CB 1.075 69.914 68.868 -0.048 0.000 1.778 181 T HN 1.045 nan 8.240 nan 0.000 0.494 182 D N 0.415 120.798 120.400 -0.029 0.000 2.481 182 D HA 0.697 5.337 4.640 0.000 0.000 0.244 182 D C -0.906 175.448 176.300 0.091 0.000 1.057 182 D CA -0.618 53.399 54.000 0.030 0.000 0.848 182 D CB 1.269 42.124 40.800 0.092 0.000 1.388 182 D HN 0.509 nan 8.370 nan 0.000 0.475 183 M N 1.949 121.641 119.600 0.153 0.000 2.267 183 M HA 0.302 4.782 4.480 0.000 0.000 0.289 183 M C -1.108 175.397 176.300 0.341 0.000 1.043 183 M CA -1.033 54.451 55.300 0.305 0.000 0.928 183 M CB 2.141 35.026 32.600 0.474 0.000 1.613 183 M HN 0.300 nan 8.290 nan 0.000 0.450 184 L N 2.330 123.727 121.223 0.289 0.000 3.713 184 L HA -0.180 4.160 4.340 0.000 0.000 0.499 184 L C 1.263 178.232 176.870 0.165 0.000 1.281 184 L CA 1.341 56.303 54.840 0.202 0.000 0.796 184 L CB -3.039 39.142 42.059 0.203 0.000 1.535 184 L HN 1.231 nan 8.230 nan 0.000 0.851 185 G N -0.661 108.218 108.800 0.132 0.000 2.327 185 G HA2 -0.391 3.569 3.960 0.000 0.000 0.297 185 G HA3 -0.391 3.569 3.960 0.000 0.000 0.297 185 G C 1.048 176.013 174.900 0.108 0.000 0.994 185 G CA 1.024 46.185 45.100 0.103 0.000 0.735 185 G HN 0.670 nan 8.290 nan 0.000 0.518 186 S N -0.344 115.431 115.700 0.125 0.000 2.606 186 S HA 0.430 4.900 4.470 0.000 0.000 0.257 186 S C 0.343 175.014 174.600 0.118 0.000 1.327 186 S CA -0.115 58.139 58.200 0.089 0.000 0.984 186 S CB 0.688 63.905 63.200 0.029 0.000 0.941 186 S HN 0.607 nan 8.310 nan 0.000 0.576 187 H N -0.414 118.652 119.070 -0.006 0.000 2.679 187 H HA 0.657 5.213 4.556 0.000 0.000 0.367 187 H C -1.808 173.495 175.328 -0.042 0.000 1.162 187 H CA -0.796 55.246 56.048 -0.010 0.000 1.181 187 H CB 1.168 30.925 29.762 -0.008 0.000 1.693 187 H HN 0.337 nan 8.280 nan 0.000 0.538 188 V N 3.556 123.130 119.914 -0.567 0.000 2.577 188 V HA 0.122 4.242 4.120 0.000 0.000 0.294 188 V C 0.468 176.287 176.094 -0.458 0.000 1.052 188 V CA -0.937 61.133 62.300 -0.383 0.000 0.891 188 V CB 1.260 32.934 31.823 -0.249 0.000 1.017 188 V HN 0.766 nan 8.190 nan 0.000 0.436 189 D N 2.329 122.563 120.400 -0.277 0.000 2.708 189 D HA -0.192 4.448 4.640 0.000 0.000 0.217 189 D C 1.203 177.377 176.300 -0.210 0.000 1.094 189 D CA 1.887 55.770 54.000 -0.194 0.000 0.941 189 D CB -0.033 40.688 40.800 -0.130 0.000 1.220 189 D HN 0.436 nan 8.370 nan 0.000 0.495 190 V N 0.999 120.758 119.914 -0.260 0.000 3.319 190 V HA 0.146 4.266 4.120 0.000 0.000 0.303 190 V C -1.672 174.242 176.094 -0.299 0.000 1.094 190 V CA -0.358 61.735 62.300 -0.344 0.000 1.106 190 V CB 1.240 32.625 31.823 -0.730 0.000 1.099 190 V HN 0.281 nan 8.190 nan 0.000 0.476 191 P HA 0.268 nan 4.420 nan 0.000 0.323 191 P C -0.896 176.479 177.300 0.124 0.000 1.588 191 P CA -0.036 63.046 63.100 -0.031 0.000 1.400 191 P CB 0.151 31.877 31.700 0.044 0.000 1.638 192 F N -0.092 119.936 119.950 0.131 0.000 2.654 192 F HA 0.831 5.358 4.527 0.000 0.000 0.334 192 F C -1.143 174.799 175.800 0.237 0.000 1.078 192 F CA -2.115 55.980 58.000 0.159 0.000 0.986 192 F CB 0.897 39.945 39.000 0.081 0.000 1.362 192 F HN -0.147 nan 8.300 nan 0.000 0.498 193 Y N -0.736 119.806 120.300 0.402 0.000 2.358 193 Y HA 0.641 5.191 4.550 0.000 0.000 0.324 193 Y C -1.248 174.752 175.900 0.166 0.000 1.123 193 Y CA -1.819 56.392 58.100 0.186 0.000 1.067 193 Y CB 0.147 38.754 38.460 0.246 0.000 1.230 193 Y HN 0.659 nan 8.280 nan 0.000 0.429 194 V N 2.986 122.906 119.914 0.010 0.000 3.388 194 V HA 0.236 4.356 4.120 0.000 0.000 0.301 194 V C 0.589 176.775 176.094 0.154 0.000 1.160 194 V CA 1.077 63.310 62.300 -0.112 0.000 1.277 194 V CB 1.049 32.672 31.823 -0.333 0.000 1.018 194 V HN 1.000 nan 8.190 nan 0.000 0.504 195 S N 0.966 116.727 115.700 0.102 0.000 2.672 195 S HA 0.748 5.218 4.470 0.000 0.000 0.271 195 S C -0.858 173.749 174.600 0.012 0.000 1.171 195 S CA -0.196 58.073 58.200 0.114 0.000 0.817 195 S CB 1.675 64.931 63.200 0.093 0.000 1.150 195 S HN 1.473 nan 8.310 nan 0.000 0.478 196 A N 1.776 124.572 122.820 -0.041 0.000 2.294 196 A HA 0.631 4.951 4.320 0.000 0.000 0.316 196 A C 0.111 177.655 177.584 -0.066 0.000 1.359 196 A CA -0.133 51.857 52.037 -0.079 0.000 0.956 196 A CB -0.090 18.809 19.000 -0.169 0.000 1.155 196 A HN 0.914 nan 8.150 nan 0.000 0.544 197 T N 2.463 116.991 114.554 -0.043 0.000 3.241 197 T HA 0.540 4.890 4.350 0.000 0.000 0.387 197 T C 0.339 175.060 174.700 0.036 0.000 1.451 197 T CA 0.213 62.294 62.100 -0.032 0.000 1.363 197 T CB -0.554 68.266 68.868 -0.081 0.000 1.074 197 T HN 1.334 nan 8.240 nan 0.000 0.598 198 A N 3.925 126.803 122.820 0.095 0.000 2.613 198 A HA 0.411 4.731 4.320 0.000 0.000 0.230 198 A C 1.136 178.835 177.584 0.191 0.000 1.051 198 A CA 0.314 52.437 52.037 0.143 0.000 0.754 198 A CB -0.583 18.537 19.000 0.199 0.000 0.979 198 A HN 1.462 nan 8.150 nan 0.000 0.510 199 L N 0.576 121.857 121.223 0.096 0.000 3.573 199 L HA -0.217 4.123 4.340 0.000 0.000 0.578 199 L C 0.770 177.729 176.870 0.148 0.000 1.299 199 L CA 0.104 54.969 54.840 0.041 0.000 0.914 199 L CB -2.414 39.531 42.059 -0.189 0.000 1.563 199 L HN 0.875 nan 8.230 nan 0.000 0.860 200 C N -1.289 118.085 119.300 0.125 0.000 2.697 200 C HA 0.011 4.471 4.460 0.000 0.000 0.267 200 C C 2.314 177.387 174.990 0.137 0.000 1.278 200 C CA 0.002 59.123 59.018 0.172 0.000 1.708 200 C CB -0.272 27.503 27.740 0.059 0.000 1.860 200 C HN 0.608 nan 8.230 nan 0.000 0.589 201 K N 1.277 121.719 120.400 0.071 0.000 2.280 201 K HA 0.016 4.336 4.320 0.000 0.000 0.202 201 K C 1.717 178.333 176.600 0.026 0.000 1.047 201 K CA 0.821 57.128 56.287 0.035 0.000 0.942 201 K CB -0.254 32.252 32.500 0.010 0.000 0.739 201 K HN 0.492 nan 8.250 nan 0.000 0.457 202 L N -1.282 119.953 121.223 0.020 0.000 2.083 202 L HA -0.151 4.189 4.340 0.000 0.000 0.209 202 L C 2.165 179.043 176.870 0.013 0.000 1.083 202 L CA 1.658 56.467 54.840 -0.051 0.000 0.752 202 L CB -0.263 41.637 42.059 -0.264 0.000 0.899 202 L HN 0.375 nan 8.230 nan 0.000 0.433 203 G N -2.406 106.503 108.800 0.183 0.000 2.784 203 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 203 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 203 G C 0.431 175.397 174.900 0.111 0.000 1.120 203 G CA -0.166 45.059 45.100 0.209 0.000 0.774 203 G HN 0.111 nan 8.290 nan 0.000 0.528 204 N N 0.826 119.581 118.700 0.092 0.000 2.707 204 N HA 0.364 5.104 4.740 0.000 0.000 0.235 204 N C -1.894 173.635 175.510 0.030 0.000 1.028 204 N CA -1.997 51.079 53.050 0.043 0.000 0.906 204 N CB 2.352 40.858 38.487 0.032 0.000 1.131 204 N HN -0.078 nan 8.380 nan 0.000 0.509 205 P HA -0.089 nan 4.420 nan 0.000 0.212 205 P C 1.441 178.745 177.300 0.008 0.000 1.180 205 P CA 0.558 63.663 63.100 0.008 0.000 0.906 205 P CB 0.480 32.180 31.700 0.001 0.000 0.782 206 L N -0.537 120.690 121.223 0.006 0.000 1.963 206 L HA -0.209 4.131 4.340 0.000 0.000 0.220 206 L C 2.307 179.183 176.870 0.009 0.000 1.076 206 L CA 2.113 56.957 54.840 0.006 0.000 0.772 206 L CB -1.956 40.105 42.059 0.004 0.000 0.892 206 L HN -0.040 nan 8.230 nan 0.000 0.435 207 E N -1.453 118.753 120.200 0.011 0.000 2.201 207 E HA 0.220 4.570 4.350 0.000 0.000 0.193 207 E C 1.444 178.053 176.600 0.015 0.000 0.957 207 E CA 0.646 57.053 56.400 0.012 0.000 0.858 207 E CB -0.341 29.365 29.700 0.010 0.000 0.816 207 E HN 0.376 nan 8.360 nan 0.000 0.475 208 G N 1.777 110.589 108.800 0.020 0.000 2.583 208 G HA2 -0.383 3.577 3.960 0.000 0.000 0.292 208 G HA3 -0.383 3.577 3.960 0.000 0.000 0.292 208 G C 0.603 175.516 174.900 0.020 0.000 1.203 208 G CA 0.593 45.709 45.100 0.026 0.000 0.987 208 G HN 0.355 nan 8.290 nan 0.000 0.554 209 E N 1.432 121.646 120.200 0.023 0.000 2.485 209 E HA 0.088 4.438 4.350 0.000 0.000 0.194 209 E C 1.747 178.354 176.600 0.011 0.000 1.098 209 E CA 0.961 57.370 56.400 0.015 0.000 0.878 209 E CB 0.100 29.812 29.700 0.019 0.000 0.939 209 E HN 0.687 nan 8.360 nan 0.000 0.503 210 K N 0.977 121.385 120.400 0.012 0.000 2.029 210 K HA -0.060 4.260 4.320 0.000 0.000 0.205 210 K C 1.512 178.112 176.600 0.001 0.000 1.042 210 K CA 0.767 57.060 56.287 0.009 0.000 0.949 210 K CB -0.078 32.429 32.500 0.012 0.000 0.740 210 K HN -0.016 nan 8.250 nan 0.000 0.442 211 D N 1.196 121.598 120.400 0.002 0.000 2.263 211 D HA -0.209 4.431 4.640 0.000 0.000 0.193 211 D C 1.812 178.104 176.300 -0.012 0.000 1.013 211 D CA 1.379 55.378 54.000 -0.001 0.000 0.892 211 D CB -0.326 40.476 40.800 0.004 0.000 0.909 211 D HN 0.084 nan 8.370 nan 0.000 0.449 212 V N 0.417 120.319 119.914 -0.020 0.000 2.237 212 V HA -0.240 3.880 4.120 0.000 0.000 0.245 212 V C 2.156 178.218 176.094 -0.053 0.000 1.046 212 V CA 2.795 65.068 62.300 -0.044 0.000 1.007 212 V CB -0.710 31.076 31.823 -0.062 0.000 0.638 212 V HN 0.203 nan 8.190 nan 0.000 0.445 213 A N -0.143 122.655 122.820 -0.036 0.000 1.898 213 A HA -0.160 4.160 4.320 0.000 0.000 0.216 213 A C 2.251 179.812 177.584 -0.038 0.000 1.181 213 A CA 1.886 53.899 52.037 -0.041 0.000 0.620 213 A CB -0.726 18.261 19.000 -0.023 0.000 0.819 213 A HN 0.604 nan 8.150 nan 0.000 0.442 214 R N -0.412 120.074 120.500 -0.023 0.000 2.132 214 R HA -0.155 4.186 4.340 0.000 0.000 0.233 214 R C 2.302 178.591 176.300 -0.020 0.000 1.125 214 R CA 2.089 58.180 56.100 -0.015 0.000 0.914 214 R CB -1.397 28.900 30.300 -0.005 0.000 0.845 214 R HN 0.497 nan 8.270 nan 0.000 0.431 215 G N 0.001 108.789 108.800 -0.020 0.000 2.783 215 G HA2 -0.400 3.560 3.960 0.000 0.000 0.225 215 G HA3 -0.400 3.560 3.960 0.000 0.000 0.225 215 G C 1.466 176.336 174.900 -0.050 0.000 1.191 215 G CA 1.671 46.755 45.100 -0.027 0.000 0.774 215 G HN 0.577 nan 8.290 nan 0.000 0.632 216 C N 0.739 119.987 119.300 -0.087 0.000 2.511 216 C HA 0.424 4.884 4.460 0.000 0.000 0.277 216 C C 2.619 177.563 174.990 -0.077 0.000 1.451 216 C CA 0.055 59.010 59.018 -0.105 0.000 1.735 216 C CB -1.158 26.490 27.740 -0.153 0.000 1.704 216 C HN 0.592 nan 8.230 nan 0.000 0.571 217 G N -0.323 108.446 108.800 -0.053 0.000 2.728 217 G HA2 -0.002 3.959 3.960 0.000 0.000 0.203 217 G HA3 -0.002 3.959 3.960 0.000 0.000 0.203 217 G C 1.361 176.248 174.900 -0.023 0.000 1.073 217 G CA 0.407 45.483 45.100 -0.041 0.000 0.778 217 G HN 0.514 nan 8.290 nan 0.000 0.553 218 Q N 0.386 120.177 119.800 -0.015 0.000 2.366 218 Q HA -0.013 4.327 4.340 0.000 0.000 0.214 218 Q C 1.116 177.117 176.000 0.002 0.000 0.994 218 Q CA 1.441 57.242 55.803 -0.003 0.000 0.909 218 Q CB -0.260 28.480 28.738 0.004 0.000 0.918 218 Q HN 0.384 nan 8.270 nan 0.000 0.436 219 G N -1.996 106.805 108.800 0.001 0.000 2.600 219 G HA2 0.376 4.336 3.960 0.000 0.000 0.303 219 G HA3 0.376 4.336 3.960 0.000 0.000 0.303 219 G C 0.400 175.304 174.900 0.006 0.000 1.253 219 G CA -0.234 44.872 45.100 0.011 0.000 0.974 219 G HN 0.020 nan 8.290 nan 0.000 0.483 220 V N -0.180 119.740 119.914 0.012 0.000 2.527 220 V HA -0.108 4.012 4.120 0.000 0.000 0.255 220 V C 1.487 177.583 176.094 0.004 0.000 1.081 220 V CA 1.982 64.287 62.300 0.009 0.000 1.092 220 V CB -1.040 30.791 31.823 0.015 0.000 0.673 220 V HN 0.607 nan 8.190 nan 0.000 0.470 221 T N 2.178 116.735 114.554 0.006 0.000 2.855 221 T HA 0.565 4.915 4.350 0.000 0.000 0.281 221 T C -0.374 174.306 174.700 -0.033 0.000 1.007 221 T CA -0.736 61.358 62.100 -0.010 0.000 1.009 221 T CB 1.547 70.419 68.868 0.007 0.000 0.983 221 T HN 0.434 nan 8.240 nan 0.000 0.455 222 K N 1.376 121.735 120.400 -0.068 0.000 2.482 222 K HA 0.706 5.026 4.320 0.000 0.000 0.251 222 K C -1.611 174.897 176.600 -0.154 0.000 0.936 222 K CA -0.844 55.386 56.287 -0.096 0.000 0.791 222 K CB 1.705 34.157 32.500 -0.080 0.000 1.213 222 K HN 0.366 nan 8.250 nan 0.000 0.428 223 V N 0.886 120.693 119.914 -0.178 0.000 2.789 223 V HA 0.399 4.519 4.120 0.000 0.000 0.311 223 V C -2.398 173.555 176.094 -0.235 0.000 1.073 223 V CA -2.385 59.772 62.300 -0.239 0.000 0.921 223 V CB 1.626 33.304 31.823 -0.242 0.000 1.009 223 V HN 0.619 nan 8.190 nan 0.000 0.426 224 P HA 0.032 nan 4.420 nan 0.000 0.273 224 P C -0.798 176.387 177.300 -0.190 0.000 1.237 224 P CA 0.203 63.071 63.100 -0.386 0.000 0.813 224 P CB 0.251 31.597 31.700 -0.590 0.000 0.930 225 Q N 0.096 119.823 119.800 -0.121 0.000 2.443 225 Q HA 0.264 4.604 4.340 0.000 0.000 0.241 225 Q C -1.403 174.729 176.000 0.221 0.000 0.880 225 Q CA -0.306 55.515 55.803 0.031 0.000 0.974 225 Q CB 0.566 29.284 28.738 -0.034 0.000 1.482 225 Q HN 0.275 nan 8.270 nan 0.000 0.448 226 M N 3.567 123.327 119.600 0.266 0.000 2.243 226 M HA 0.302 4.782 4.480 0.000 0.000 0.341 226 M C -0.466 175.869 176.300 0.059 0.000 1.130 226 M CA -0.221 55.184 55.300 0.176 0.000 1.162 226 M CB 0.376 32.976 32.600 0.001 0.000 1.497 226 M HN 0.516 nan 8.290 nan 0.000 0.456 227 I N 0.784 121.355 120.570 0.002 0.000 2.448 227 I HA 0.244 4.414 4.170 0.000 0.000 0.281 227 I C 0.176 176.052 176.117 -0.402 0.000 1.027 227 I CA -0.431 60.834 61.300 -0.059 0.000 1.111 227 I CB 1.161 39.262 38.000 0.168 0.000 1.236 227 I HN 0.490 nan 8.210 nan 0.000 0.452 228 S N 3.119 118.670 115.700 -0.247 0.000 2.546 228 S HA 0.037 4.507 4.470 0.000 0.000 0.290 228 S C 1.491 175.885 174.600 -0.342 0.000 1.290 228 S CA 0.065 58.089 58.200 -0.293 0.000 1.069 228 S CB 0.334 63.470 63.200 -0.106 0.000 0.846 228 S HN 0.768 nan 8.310 nan 0.000 0.495 229 T N 4.852 119.128 114.554 -0.463 0.000 2.896 229 T HA -0.109 4.241 4.350 0.000 0.000 0.270 229 T C 0.592 175.386 174.700 0.158 0.000 1.104 229 T CA 0.983 63.018 62.100 -0.108 0.000 1.115 229 T CB -0.266 68.569 68.868 -0.054 0.000 0.843 229 T HN 0.469 nan 8.240 nan 0.000 0.523 230 L N 0.281 121.584 121.223 0.134 0.000 3.100 230 L HA 0.622 4.962 4.340 0.000 0.000 0.259 230 L C 0.598 177.524 176.870 0.094 0.000 1.316 230 L CA -1.521 53.409 54.840 0.149 0.000 0.992 230 L CB -1.676 40.472 42.059 0.149 0.000 1.390 230 L HN -0.008 nan 8.230 nan 0.000 0.550 231 A N -0.204 122.671 122.820 0.090 0.000 2.448 231 A HA 0.331 4.651 4.320 0.000 0.000 0.239 231 A C 1.556 179.178 177.584 0.063 0.000 1.080 231 A CA 0.257 52.336 52.037 0.070 0.000 0.779 231 A CB 0.316 19.366 19.000 0.083 0.000 1.026 231 A HN 0.425 nan 8.150 nan 0.000 0.499 232 S N -0.745 114.980 115.700 0.042 0.000 2.462 232 S HA -0.133 4.337 4.470 0.000 0.000 0.243 232 S C 0.576 175.201 174.600 0.043 0.000 1.003 232 S CA 1.060 59.278 58.200 0.031 0.000 0.970 232 S CB -0.646 62.567 63.200 0.023 0.000 0.762 232 S HN 0.699 nan 8.310 nan 0.000 0.510 233 C N 1.330 120.664 119.300 0.058 0.000 2.595 233 C HA 0.575 5.035 4.460 0.000 0.000 0.338 233 C C 0.548 175.586 174.990 0.081 0.000 1.219 233 C CA -1.353 57.701 59.018 0.059 0.000 1.811 233 C CB 1.512 29.283 27.740 0.051 0.000 2.313 233 C HN 0.409 nan 8.230 nan 0.000 0.499 234 S N 2.689 118.428 115.700 0.065 0.000 2.525 234 S HA 0.085 4.555 4.470 0.000 0.000 0.285 234 S C -1.578 173.068 174.600 0.075 0.000 1.283 234 S CA -0.470 57.768 58.200 0.063 0.000 1.072 234 S CB 0.128 63.351 63.200 0.038 0.000 0.867 234 S HN 0.674 nan 8.310 nan 0.000 0.492 235 P HA -0.273 nan 4.420 nan 0.000 0.218 235 P C 1.505 178.830 177.300 0.041 0.000 1.154 235 P CA 1.643 64.796 63.100 0.089 0.000 0.872 235 P CB 0.010 31.684 31.700 -0.043 0.000 0.790 236 E N 0.626 120.832 120.200 0.011 0.000 2.077 236 E HA -0.220 4.130 4.350 0.000 0.000 0.193 236 E C 2.046 178.655 176.600 0.015 0.000 0.989 236 E CA 1.110 57.512 56.400 0.004 0.000 0.800 236 E CB -1.088 28.608 29.700 -0.008 0.000 0.746 236 E HN 0.388 nan 8.360 nan 0.000 0.452 237 E N 0.474 120.688 120.200 0.023 0.000 2.265 237 E HA -0.115 4.235 4.350 0.000 0.000 0.196 237 E C 1.968 178.584 176.600 0.026 0.000 0.996 237 E CA 0.625 57.038 56.400 0.023 0.000 0.832 237 E CB 0.043 29.759 29.700 0.027 0.000 0.756 237 E HN 0.309 nan 8.360 nan 0.000 0.491 238 I N -0.197 120.396 120.570 0.038 0.000 2.499 238 I HA -0.095 4.075 4.170 0.000 0.000 0.243 238 I C 2.191 178.327 176.117 0.032 0.000 1.085 238 I CA 0.192 61.517 61.300 0.041 0.000 1.422 238 I CB -0.065 37.974 38.000 0.066 0.000 1.165 238 I HN 0.053 nan 8.210 nan 0.000 0.440 239 I N 0.791 121.384 120.570 0.038 0.000 2.761 239 I HA -0.293 3.877 4.170 0.000 0.000 0.266 239 I C 1.976 178.099 176.117 0.011 0.000 1.239 239 I CA 1.647 62.965 61.300 0.029 0.000 1.451 239 I CB -0.092 37.925 38.000 0.028 0.000 1.096 239 I HN 0.268 nan 8.210 nan 0.000 0.465 240 E N -0.739 119.467 120.200 0.009 0.000 2.476 240 E HA 0.177 4.527 4.350 0.000 0.000 0.199 240 E C 1.668 178.269 176.600 0.002 0.000 1.021 240 E CA 0.503 56.906 56.400 0.004 0.000 0.907 240 E CB 0.312 30.015 29.700 0.004 0.000 0.974 240 E HN 0.540 nan 8.360 nan 0.000 0.489 241 A N 0.557 123.379 122.820 0.003 0.000 2.343 241 A HA 0.454 4.774 4.320 0.000 0.000 0.223 241 A C 0.990 178.570 177.584 -0.006 0.000 1.214 241 A CA 0.089 52.126 52.037 0.000 0.000 0.900 241 A CB 0.317 19.319 19.000 0.003 0.000 0.942 241 A HN 0.167 nan 8.150 nan 0.000 0.507 242 A N 1.518 124.333 122.820 -0.009 0.000 2.561 242 A HA 0.397 4.717 4.320 0.000 0.000 0.251 242 A C -1.139 176.436 177.584 -0.016 0.000 1.062 242 A CA -0.325 51.701 52.037 -0.018 0.000 0.761 242 A CB 0.000 18.988 19.000 -0.021 0.000 0.986 242 A HN 0.312 nan 8.150 nan 0.000 0.510 243 P HA 0.006 nan 4.420 nan 0.000 0.207 243 P C 0.816 178.105 177.300 -0.018 0.000 1.208 243 P CA 0.227 63.318 63.100 -0.015 0.000 0.908 243 P CB -0.225 31.468 31.700 -0.011 0.000 0.744 244 S N 0.238 115.925 115.700 -0.022 0.000 2.575 244 S HA -0.060 4.410 4.470 0.000 0.000 0.295 244 S C 0.475 175.058 174.600 -0.030 0.000 1.267 244 S CA 0.107 58.293 58.200 -0.025 0.000 1.074 244 S CB -0.906 62.276 63.200 -0.029 0.000 0.829 244 S HN 0.007 nan 8.310 nan 0.000 0.497 245 D N 3.618 124.003 120.400 -0.024 0.000 2.363 245 D HA 0.035 4.675 4.640 0.000 0.000 0.220 245 D C 1.505 177.787 176.300 -0.030 0.000 0.994 245 D CA 0.780 54.765 54.000 -0.024 0.000 0.890 245 D CB 0.222 41.012 40.800 -0.017 0.000 0.906 245 D HN 0.544 nan 8.370 nan 0.000 0.530 246 K N 0.415 120.796 120.400 -0.032 0.000 2.186 246 K HA -0.033 4.287 4.320 0.000 0.000 0.202 246 K C 0.824 177.386 176.600 -0.064 0.000 1.052 246 K CA 0.019 56.283 56.287 -0.038 0.000 0.965 246 K CB 0.004 32.487 32.500 -0.027 0.000 0.746 246 K HN 0.194 nan 8.250 nan 0.000 0.457 247 Q N 2.531 122.291 119.800 -0.067 0.000 2.308 247 Q HA -0.077 4.263 4.340 0.000 0.000 0.313 247 Q C -0.081 175.837 176.000 -0.135 0.000 1.075 247 Q CA -0.004 55.738 55.803 -0.101 0.000 0.995 247 Q CB 0.235 28.922 28.738 -0.085 0.000 1.107 247 Q HN 0.355 nan 8.270 nan 0.000 0.380 248 I N 1.707 122.150 120.570 -0.211 0.000 2.970 248 I HA 0.372 4.542 4.170 0.000 0.000 0.310 248 I C -0.752 175.160 176.117 -0.342 0.000 1.010 248 I CA -0.655 60.468 61.300 -0.294 0.000 1.228 248 I CB 1.475 39.236 38.000 -0.399 0.000 1.433 248 I HN 0.898 nan 8.210 nan 0.000 0.573 249 Q N 2.673 122.264 119.800 -0.349 0.000 2.472 249 Q HA 0.432 4.772 4.340 0.000 0.000 0.281 249 Q C -2.286 173.811 176.000 0.163 0.000 0.997 249 Q CA -0.632 55.109 55.803 -0.104 0.000 0.828 249 Q CB 2.045 30.784 28.738 0.001 0.000 1.443 249 Q HN 0.675 nan 8.270 nan 0.000 0.390 250 W N 1.708 123.078 121.300 0.116 0.000 3.439 250 W HA 0.339 4.999 4.660 0.000 0.000 0.323 250 W C -1.757 174.898 176.519 0.227 0.000 1.174 250 W CA -0.899 56.546 57.345 0.167 0.000 1.224 250 W CB 1.121 30.689 29.460 0.181 0.000 1.348 250 W HN 0.573 nan 8.180 nan 0.000 0.498 251 Y N 4.074 124.504 120.300 0.216 0.000 2.342 251 Y HA 0.255 4.805 4.550 0.000 0.000 0.338 251 Y C 0.533 176.479 175.900 0.076 0.000 0.965 251 Y CA -0.342 57.823 58.100 0.108 0.000 1.159 251 Y CB 1.063 39.550 38.460 0.045 0.000 1.157 251 Y HN 0.235 nan 8.280 nan 0.000 0.486 252 Q N 6.411 126.035 119.800 -0.292 0.000 2.241 252 Q HA 0.426 4.766 4.340 0.000 0.000 0.254 252 Q C -2.228 173.436 176.000 -0.560 0.000 0.917 252 Q CA -0.764 54.846 55.803 -0.321 0.000 0.919 252 Q CB 1.852 30.370 28.738 -0.368 0.000 1.237 252 Q HN 0.815 nan 8.270 nan 0.000 0.434 253 L N 4.375 125.414 121.223 -0.307 0.000 2.464 253 L HA 0.385 4.725 4.340 0.000 0.000 0.266 253 L C -1.916 174.840 176.870 -0.191 0.000 0.965 253 L CA -0.495 54.254 54.840 -0.151 0.000 0.833 253 L CB 1.702 43.802 42.059 0.068 0.000 1.296 253 L HN 0.535 nan 8.230 nan 0.000 0.405 254 Y N 5.064 125.379 120.300 0.025 0.000 2.504 254 Y HA 0.346 4.896 4.550 0.000 0.000 0.351 254 Y C 0.697 176.628 175.900 0.053 0.000 0.988 254 Y CA -0.198 57.924 58.100 0.037 0.000 1.239 254 Y CB 0.831 39.328 38.460 0.062 0.000 1.128 254 Y HN 0.504 nan 8.280 nan 0.000 0.525 255 V N 3.300 123.333 119.914 0.198 0.000 3.702 255 V HA -0.026 4.094 4.120 0.000 0.000 0.300 255 V C -0.059 176.111 176.094 0.126 0.000 1.142 255 V CA -0.197 62.176 62.300 0.121 0.000 1.252 255 V CB 0.686 32.547 31.823 0.063 0.000 1.086 255 V HN 0.886 nan 8.190 nan 0.000 0.496 256 N N -0.119 118.624 118.700 0.072 0.000 2.312 256 N HA 0.455 5.195 4.740 0.000 0.000 0.296 256 N C 0.851 176.371 175.510 0.017 0.000 1.193 256 N CA -0.027 53.048 53.050 0.042 0.000 0.773 256 N CB 2.273 40.771 38.487 0.017 0.000 1.435 256 N HN 0.884 nan 8.380 nan 0.000 0.484 257 S N 0.175 115.877 115.700 0.004 0.000 2.427 257 S HA -0.255 4.215 4.470 0.000 0.000 0.261 257 S C 0.246 174.839 174.600 -0.013 0.000 1.091 257 S CA 1.463 59.659 58.200 -0.007 0.000 1.251 257 S CB -0.465 62.727 63.200 -0.015 0.000 1.160 257 S HN 0.671 nan 8.310 nan 0.000 0.436 258 D N 1.706 122.092 120.400 -0.024 0.000 2.606 258 D HA 0.085 4.725 4.640 0.000 0.000 0.234 258 D C 0.763 177.056 176.300 -0.012 0.000 1.140 258 D CA 0.034 54.019 54.000 -0.025 0.000 1.182 258 D CB 0.076 40.850 40.800 -0.045 0.000 1.130 258 D HN 0.049 nan 8.370 nan 0.000 0.485 259 R N 1.104 121.601 120.500 -0.006 0.000 2.371 259 R HA -0.144 4.196 4.340 0.000 0.000 0.226 259 R C 1.788 178.086 176.300 -0.003 0.000 1.132 259 R CA 0.423 56.522 56.100 -0.001 0.000 1.027 259 R CB -0.297 30.003 30.300 0.001 0.000 0.848 259 R HN 0.445 nan 8.270 nan 0.000 0.479 260 K N 0.769 121.164 120.400 -0.009 0.000 1.986 260 K HA -0.032 4.288 4.320 0.000 0.000 0.215 260 K C 1.786 178.379 176.600 -0.011 0.000 1.033 260 K CA 1.093 57.373 56.287 -0.012 0.000 0.962 260 K CB -0.202 32.288 32.500 -0.016 0.000 0.755 260 K HN -0.006 nan 8.250 nan 0.000 0.444 261 I N 1.512 122.073 120.570 -0.016 0.000 2.290 261 I HA -0.307 3.863 4.170 0.000 0.000 0.253 261 I C 2.223 178.339 176.117 -0.002 0.000 1.112 261 I CA 1.540 62.830 61.300 -0.016 0.000 1.377 261 I CB -0.840 37.143 38.000 -0.028 0.000 1.060 261 I HN 0.448 nan 8.210 nan 0.000 0.428 262 T N -0.103 114.456 114.554 0.009 0.000 2.684 262 T HA -0.152 4.198 4.350 0.000 0.000 0.253 262 T C 1.640 176.346 174.700 0.009 0.000 1.057 262 T CA 1.101 63.216 62.100 0.025 0.000 1.162 262 T CB -0.309 68.581 68.868 0.037 0.000 0.868 262 T HN 0.299 nan 8.240 nan 0.000 0.409 263 D N 1.017 121.418 120.400 0.003 0.000 2.322 263 D HA -0.143 4.497 4.640 0.000 0.000 0.210 263 D C 1.350 177.642 176.300 -0.013 0.000 0.983 263 D CA 0.947 54.944 54.000 -0.005 0.000 0.902 263 D CB -0.069 40.728 40.800 -0.006 0.000 0.905 263 D HN 0.369 nan 8.370 nan 0.000 0.483 264 D N -0.026 120.366 120.400 -0.014 0.000 2.144 264 D HA -0.038 4.602 4.640 0.000 0.000 0.207 264 D C 2.298 178.574 176.300 -0.039 0.000 0.970 264 D CA 0.044 54.029 54.000 -0.024 0.000 0.853 264 D CB -0.527 40.259 40.800 -0.023 0.000 1.007 264 D HN 0.217 nan 8.370 nan 0.000 0.469 265 L N 0.965 122.166 121.223 -0.036 0.000 2.042 265 L HA -0.182 4.158 4.340 0.000 0.000 0.210 265 L C 2.337 179.142 176.870 -0.108 0.000 1.076 265 L CA 0.746 55.539 54.840 -0.078 0.000 0.749 265 L CB -0.175 41.862 42.059 -0.036 0.000 0.893 265 L HN -0.068 nan 8.230 nan 0.000 0.432 266 V N 0.785 120.671 119.914 -0.047 0.000 2.223 266 V HA -0.422 3.698 4.120 0.000 0.000 0.253 266 V C 2.476 178.528 176.094 -0.070 0.000 1.061 266 V CA 2.722 64.996 62.300 -0.043 0.000 1.035 266 V CB -0.985 30.828 31.823 -0.015 0.000 0.653 266 V HN 0.603 nan 8.190 nan 0.000 0.454 267 K N 0.615 120.981 120.400 -0.055 0.000 2.167 267 K HA -0.130 4.190 4.320 0.000 0.000 0.203 267 K C 1.974 178.533 176.600 -0.068 0.000 1.052 267 K CA 1.544 57.800 56.287 -0.052 0.000 0.956 267 K CB -0.813 31.666 32.500 -0.036 0.000 0.735 267 K HN 0.624 nan 8.250 nan 0.000 0.451 268 N N 1.846 120.498 118.700 -0.079 0.000 2.133 268 N HA -0.218 4.522 4.740 0.000 0.000 0.193 268 N C 1.884 177.319 175.510 -0.126 0.000 1.012 268 N CA 2.094 55.087 53.050 -0.094 0.000 0.871 268 N CB 0.018 38.441 38.487 -0.107 0.000 1.011 268 N HN 0.240 nan 8.380 nan 0.000 0.435 269 V N -2.634 117.176 119.914 -0.173 0.000 2.575 269 V HA 0.067 4.187 4.120 0.000 0.000 0.242 269 V C 2.090 178.118 176.094 -0.110 0.000 1.045 269 V CA 1.076 63.246 62.300 -0.217 0.000 1.065 269 V CB -0.738 30.824 31.823 -0.435 0.000 0.717 269 V HN 0.182 nan 8.190 nan 0.000 0.467 270 E N 1.374 121.525 120.200 -0.081 0.000 2.130 270 E HA -0.336 4.014 4.350 0.000 0.000 0.196 270 E C 2.103 178.682 176.600 -0.036 0.000 0.998 270 E CA 1.941 58.317 56.400 -0.040 0.000 0.806 270 E CB -0.064 29.614 29.700 -0.036 0.000 0.738 270 E HN 0.731 nan 8.360 nan 0.000 0.459 271 K N 1.346 121.719 120.400 -0.046 0.000 1.988 271 K HA -0.214 4.106 4.320 0.000 0.000 0.221 271 K C 2.139 178.719 176.600 -0.035 0.000 1.053 271 K CA 2.298 58.562 56.287 -0.039 0.000 0.959 271 K CB -0.948 31.526 32.500 -0.042 0.000 0.728 271 K HN 0.323 nan 8.250 nan 0.000 0.447 272 L N -2.894 118.301 121.223 -0.046 0.000 2.675 272 L HA 0.294 4.635 4.340 0.000 0.000 0.238 272 L C 1.127 177.987 176.870 -0.017 0.000 1.155 272 L CA 0.743 55.562 54.840 -0.034 0.000 0.881 272 L CB -0.218 41.821 42.059 -0.033 0.000 1.008 272 L HN 0.614 nan 8.230 nan 0.000 0.443 273 G N 0.183 108.978 108.800 -0.008 0.000 3.435 273 G HA2 -0.223 3.737 3.960 0.000 0.000 0.197 273 G HA3 -0.223 3.737 3.960 0.000 0.000 0.197 273 G C 0.260 175.179 174.900 0.032 0.000 1.497 273 G CA -0.145 44.960 45.100 0.009 0.000 1.043 273 G HN 0.568 nan 8.290 nan 0.000 0.466 274 V N 1.124 121.072 119.914 0.058 0.000 2.742 274 V HA 0.237 4.357 4.120 0.000 0.000 0.302 274 V C 1.350 177.540 176.094 0.160 0.000 1.133 274 V CA 1.822 64.201 62.300 0.131 0.000 1.284 274 V CB 0.843 32.783 31.823 0.194 0.000 0.850 274 V HN 0.567 nan 8.190 nan 0.000 0.494 275 K N 3.415 123.960 120.400 0.241 0.000 2.366 275 K HA 0.460 4.780 4.320 0.000 0.000 0.198 275 K C 0.680 177.459 176.600 0.298 0.000 1.044 275 K CA 0.987 57.424 56.287 0.250 0.000 0.973 275 K CB 0.221 32.824 32.500 0.171 0.000 0.767 275 K HN 1.108 nan 8.250 nan 0.000 0.475 276 A N -0.244 122.790 122.820 0.357 0.000 2.557 276 A HA 0.467 4.787 4.320 0.000 0.000 0.292 276 A C -1.785 175.633 177.584 -0.277 0.000 1.139 276 A CA -0.781 51.178 52.037 -0.130 0.000 0.665 276 A CB 0.871 19.661 19.000 -0.350 0.000 1.285 276 A HN 0.034 nan 8.150 nan 0.000 0.433 277 L N 1.240 122.199 121.223 -0.440 0.000 2.262 277 L HA 0.443 4.783 4.340 0.000 0.000 0.288 277 L C -1.549 174.934 176.870 -0.645 0.000 1.035 277 L CA -0.015 54.601 54.840 -0.374 0.000 0.820 277 L CB 0.462 42.421 42.059 -0.166 0.000 1.204 277 L HN 0.638 nan 8.230 nan 0.000 0.424 278 F N 3.396 123.158 119.950 -0.315 0.000 2.313 278 F HA 0.276 4.803 4.527 0.000 0.000 0.369 278 F C 0.334 175.974 175.800 -0.266 0.000 1.109 278 F CA -0.793 57.001 58.000 -0.344 0.000 1.132 278 F CB 1.254 39.995 39.000 -0.431 0.000 1.291 278 F HN 0.070 nan 8.300 nan 0.000 0.496 279 V N 2.402 122.268 119.914 -0.080 0.000 2.432 279 V HA 0.158 4.278 4.120 0.000 0.000 0.271 279 V C 0.292 176.332 176.094 -0.091 0.000 1.046 279 V CA -0.557 61.692 62.300 -0.086 0.000 0.945 279 V CB 0.774 32.548 31.823 -0.081 0.000 0.992 279 V HN 0.708 nan 8.190 nan 0.000 0.471 280 T N 3.808 118.278 114.554 -0.141 0.000 3.477 280 T HA 0.111 4.461 4.350 0.000 0.000 0.347 280 T C 1.381 176.109 174.700 0.047 0.000 1.567 280 T CA 0.074 62.106 62.100 -0.114 0.000 1.169 280 T CB 0.648 69.301 68.868 -0.358 0.000 1.196 280 T HN 0.732 nan 8.240 nan 0.000 0.768 281 V N 0.669 120.583 119.914 0.000 0.000 2.660 281 V HA -0.241 3.879 4.120 0.000 0.000 0.257 281 V C 1.989 178.092 176.094 0.016 0.000 1.088 281 V CA 2.149 64.441 62.300 -0.013 0.000 1.106 281 V CB -0.709 31.052 31.823 -0.104 0.000 0.686 281 V HN 0.723 nan 8.190 nan 0.000 0.481 282 D N 1.383 121.808 120.400 0.041 0.000 2.392 282 D HA 0.126 4.766 4.640 0.000 0.000 0.228 282 D C 1.057 177.383 176.300 0.044 0.000 1.003 282 D CA 1.163 55.185 54.000 0.037 0.000 0.917 282 D CB -0.178 40.643 40.800 0.034 0.000 0.890 282 D HN 0.734 nan 8.370 nan 0.000 0.532 283 A N 0.216 123.077 122.820 0.067 0.000 2.610 283 A HA 0.322 4.642 4.320 0.000 0.000 0.290 283 A C -1.349 176.197 177.584 -0.064 0.000 1.001 283 A CA -0.682 51.369 52.037 0.023 0.000 1.004 283 A CB 0.447 19.507 19.000 0.101 0.000 1.220 283 A HN 0.027 nan 8.150 nan 0.000 0.507 284 P HA -0.094 nan 4.420 nan 0.000 0.216 284 P C 0.584 177.850 177.300 -0.056 0.000 1.150 284 P CA 1.449 64.523 63.100 -0.043 0.000 0.843 284 P CB 0.163 31.849 31.700 -0.023 0.000 0.787 285 S N -0.484 115.186 115.700 -0.051 0.000 2.607 285 S HA 0.483 4.953 4.470 0.000 0.000 0.303 285 S C 0.002 174.559 174.600 -0.073 0.000 1.086 285 S CA -0.882 57.285 58.200 -0.055 0.000 0.995 285 S CB 1.082 64.263 63.200 -0.031 0.000 1.084 285 S HN -0.185 nan 8.310 nan 0.000 0.507 286 L N 1.298 122.472 121.223 -0.081 0.000 2.469 286 L HA 0.573 4.913 4.340 0.000 0.000 0.253 286 L C 1.198 178.039 176.870 -0.049 0.000 1.143 286 L CA -0.159 54.634 54.840 -0.078 0.000 0.804 286 L CB -0.421 41.579 42.059 -0.099 0.000 1.214 286 L HN 0.875 nan 8.230 nan 0.000 0.476 287 G N -0.553 108.218 108.800 -0.048 0.000 2.522 287 G HA2 0.275 4.235 3.960 0.000 0.000 0.304 287 G HA3 0.275 4.235 3.960 0.000 0.000 0.304 287 G C -0.420 174.458 174.900 -0.037 0.000 1.210 287 G CA -0.394 44.686 45.100 -0.034 0.000 0.960 287 G HN 0.590 nan 8.290 nan 0.000 0.497 288 Q N 0.014 119.801 119.800 -0.022 0.000 2.681 288 Q HA 0.218 4.558 4.340 0.000 0.000 0.222 288 Q C -0.297 175.685 176.000 -0.031 0.000 1.258 288 Q CA -0.292 55.500 55.803 -0.018 0.000 1.014 288 Q CB 0.027 28.766 28.738 0.001 0.000 1.384 288 Q HN 0.302 nan 8.270 nan 0.000 0.570 289 R N 2.244 122.711 120.500 -0.056 0.000 2.408 289 R HA 0.084 4.424 4.340 0.000 0.000 0.308 289 R C 0.510 176.762 176.300 -0.081 0.000 1.210 289 R CA 0.000 56.050 56.100 -0.084 0.000 1.115 289 R CB 0.516 30.733 30.300 -0.138 0.000 1.127 289 R HN 0.605 nan 8.270 nan 0.000 0.523 290 E N 1.762 121.925 120.200 -0.061 0.000 2.072 290 E HA -0.134 4.216 4.350 0.000 0.000 0.190 290 E C 1.036 177.589 176.600 -0.078 0.000 0.982 290 E CA 0.819 57.187 56.400 -0.053 0.000 0.803 290 E CB 0.290 29.976 29.700 -0.023 0.000 0.755 290 E HN 0.325 nan 8.360 nan 0.000 0.453 291 K N 0.926 121.280 120.400 -0.076 0.000 2.218 291 K HA -0.210 4.110 4.320 0.000 0.000 0.205 291 K C 1.620 178.157 176.600 -0.105 0.000 1.046 291 K CA 1.206 57.443 56.287 -0.083 0.000 0.933 291 K CB -0.106 32.335 32.500 -0.099 0.000 0.728 291 K HN 0.139 nan 8.250 nan 0.000 0.454 292 D N 0.972 121.303 120.400 -0.115 0.000 2.077 292 D HA -0.096 4.544 4.640 0.000 0.000 0.197 292 D C 1.966 178.172 176.300 -0.156 0.000 0.983 292 D CA 1.315 55.254 54.000 -0.103 0.000 0.841 292 D CB -0.094 40.661 40.800 -0.074 0.000 0.992 292 D HN 0.043 nan 8.370 nan 0.000 0.450 293 M N 0.147 119.636 119.600 -0.185 0.000 2.116 293 M HA -0.223 4.257 4.480 0.000 0.000 0.255 293 M C 2.209 178.107 176.300 -0.670 0.000 1.075 293 M CA 1.486 56.603 55.300 -0.305 0.000 1.087 293 M CB -0.492 31.991 32.600 -0.195 0.000 1.340 293 M HN -0.068 nan 8.290 nan 0.000 0.402 294 K N 1.062 121.181 120.400 -0.469 0.000 2.520 294 K HA -0.137 4.183 4.320 0.000 0.000 0.197 294 K C 1.506 177.853 176.600 -0.421 0.000 1.044 294 K CA 0.966 56.977 56.287 -0.459 0.000 0.938 294 K CB -0.097 32.297 32.500 -0.177 0.000 0.767 294 K HN 0.631 nan 8.250 nan 0.000 0.481 295 L N -3.465 117.532 121.223 -0.376 0.000 3.406 295 L HA 0.193 4.533 4.340 0.000 0.000 0.309 295 L C 1.442 178.227 176.870 -0.141 0.000 1.159 295 L CA -0.302 54.420 54.840 -0.197 0.000 1.122 295 L CB -0.359 41.651 42.059 -0.080 0.000 1.633 295 L HN -0.167 nan 8.230 nan 0.000 0.607 296 K N 2.411 122.700 120.400 -0.185 0.000 2.442 296 K HA -0.113 4.207 4.320 0.000 0.000 0.200 296 K C 0.083 176.668 176.600 -0.024 0.000 1.045 296 K CA 1.290 57.512 56.287 -0.109 0.000 0.937 296 K CB -0.467 31.981 32.500 -0.086 0.000 0.757 296 K HN 0.584 nan 8.250 nan 0.000 0.474 297 F N -2.299 117.655 119.950 0.007 0.000 2.603 297 F HA 0.571 5.098 4.527 0.000 0.000 0.317 297 F C 0.271 176.078 175.800 0.011 0.000 1.066 297 F CA -1.251 56.754 58.000 0.007 0.000 0.941 297 F CB 1.289 40.292 39.000 0.006 0.000 1.291 297 F HN -0.113 nan 8.300 nan 0.000 0.472 298 S N 0.840 116.736 115.700 0.328 0.000 2.626 298 S HA 0.057 4.527 4.470 0.000 0.000 0.626 298 S C -0.076 174.602 174.600 0.130 0.000 3.326 298 S CA 1.674 60.002 58.200 0.214 0.000 3.811 298 S CB -1.770 61.564 63.200 0.224 0.000 0.418 298 S HN 2.197 nan 8.310 nan 0.000 1.639 318 A N 1.047 123.873 122.820 0.011 0.000 1.897 318 A HA 0.249 4.569 4.320 0.000 0.000 0.203 318 A C 2.113 179.705 177.584 0.013 0.000 1.491 318 A CA 1.157 53.202 52.037 0.013 0.000 1.578 318 A CB -0.958 18.052 19.000 0.016 0.000 0.694 318 A HN 1.561 nan 8.150 nan 0.000 0.626 319 S N -0.128 115.578 115.700 0.010 0.000 2.917 319 S HA -0.151 4.319 4.470 0.000 0.000 0.251 319 S C 1.340 175.945 174.600 0.008 0.000 1.003 319 S CA 0.587 58.792 58.200 0.007 0.000 1.045 319 S CB -0.453 62.751 63.200 0.006 0.000 0.809 319 S HN 0.655 nan 8.310 nan 0.000 0.545 320 R N 0.940 121.447 120.500 0.011 0.000 2.189 320 R HA 0.147 4.487 4.340 0.000 0.000 0.223 320 R C 1.931 178.233 176.300 0.004 0.000 1.092 320 R CA 1.129 57.236 56.100 0.012 0.000 0.989 320 R CB -1.504 28.808 30.300 0.019 0.000 0.876 320 R HN 0.652 nan 8.270 nan 0.000 0.457 321 A N 1.245 124.065 122.820 -0.001 0.000 2.267 321 A HA 0.117 4.437 4.320 0.000 0.000 0.213 321 A C 0.889 178.458 177.584 -0.025 0.000 1.192 321 A CA -0.342 51.687 52.037 -0.013 0.000 0.851 321 A CB -0.155 18.840 19.000 -0.008 0.000 0.881 321 A HN 0.237 nan 8.150 nan 0.000 0.494 322 L N 0.278 121.490 121.223 -0.018 0.000 2.433 322 L HA 0.480 4.821 4.340 0.000 0.000 0.284 322 L C 0.089 176.947 176.870 -0.020 0.000 1.120 322 L CA -0.120 54.705 54.840 -0.024 0.000 0.879 322 L CB -0.187 41.864 42.059 -0.014 0.000 1.232 322 L HN 0.022 nan 8.230 nan 0.000 0.454 323 S N 3.300 118.970 115.700 -0.050 0.000 2.549 323 S HA 0.276 4.746 4.470 0.000 0.000 0.279 323 S C 0.946 175.573 174.600 0.045 0.000 1.321 323 S CA -0.374 57.802 58.200 -0.039 0.000 1.054 323 S CB 0.567 63.663 63.200 -0.174 0.000 0.899 323 S HN 0.858 nan 8.310 nan 0.000 0.497 324 K N 3.293 123.808 120.400 0.192 0.000 2.358 324 K HA 0.086 4.406 4.320 0.000 0.000 0.197 324 K C 0.861 177.583 176.600 0.203 0.000 1.025 324 K CA 0.203 56.585 56.287 0.159 0.000 1.104 324 K CB -0.038 32.516 32.500 0.090 0.000 0.855 324 K HN 0.610 nan 8.250 nan 0.000 0.531 325 F N 1.865 121.786 119.950 -0.048 0.000 2.091 325 F HA -0.168 4.359 4.527 0.000 0.000 0.299 325 F C 1.128 176.883 175.800 -0.074 0.000 1.103 325 F CA 0.599 58.573 58.000 -0.043 0.000 1.228 325 F CB -0.852 38.121 39.000 -0.044 0.000 0.984 325 F HN -0.128 nan 8.300 nan 0.000 0.477 326 I N 0.789 121.395 120.570 0.059 0.000 2.416 326 I HA 0.065 4.235 4.170 0.000 0.000 0.288 326 I C -0.091 176.028 176.117 0.003 0.000 1.051 326 I CA -0.411 60.859 61.300 -0.049 0.000 1.375 326 I CB 0.077 37.950 38.000 -0.211 0.000 1.407 326 I HN -0.152 nan 8.210 nan 0.000 0.516 327 D N 8.629 129.040 120.400 0.018 0.000 2.359 327 D HA 0.178 4.818 4.640 0.000 0.000 0.250 327 D C -1.859 174.439 176.300 -0.002 0.000 1.264 327 D CA -1.688 52.319 54.000 0.012 0.000 0.911 327 D CB 0.825 41.635 40.800 0.016 0.000 1.056 327 D HN 0.256 nan 8.370 nan 0.000 0.499 328 P HA 0.059 nan 4.420 nan 0.000 0.269 328 P C -0.064 177.230 177.300 -0.010 0.000 1.461 328 P CA 0.248 63.342 63.100 -0.011 0.000 0.809 328 P CB -0.004 31.690 31.700 -0.011 0.000 1.503 329 S N -3.408 112.286 115.700 -0.011 0.000 2.820 329 S HA 0.154 4.624 4.470 0.000 0.000 0.265 329 S C 0.339 174.928 174.600 -0.018 0.000 1.043 329 S CA -0.404 57.790 58.200 -0.009 0.000 1.245 329 S CB -0.758 62.441 63.200 -0.002 0.000 1.187 329 S HN 0.017 nan 8.310 nan 0.000 0.673 330 L N 2.367 123.572 121.223 -0.030 0.000 2.517 330 L HA 0.224 4.565 4.340 0.000 0.000 0.294 330 L C 0.075 176.887 176.870 -0.096 0.000 1.264 330 L CA 1.033 55.839 54.840 -0.057 0.000 0.839 330 L CB 0.540 42.559 42.059 -0.066 0.000 1.098 330 L HN 0.379 nan 8.230 nan 0.000 0.525 331 T N -0.274 114.203 114.554 -0.128 0.000 2.749 331 T HA 0.099 4.449 4.350 0.000 0.000 0.310 331 T C 0.111 174.700 174.700 -0.186 0.000 1.496 331 T CA -0.620 61.387 62.100 -0.155 0.000 1.006 331 T CB 0.595 69.463 68.868 0.000 0.000 1.457 331 T HN 0.603 nan 8.240 nan 0.000 0.497 332 W N 1.232 122.538 121.300 0.010 0.000 2.292 332 W HA -0.152 4.508 4.660 0.001 0.000 0.304 332 W C 2.213 178.734 176.519 0.003 0.000 1.228 332 W CA 0.923 58.271 57.345 0.006 0.000 1.241 332 W CB -0.362 29.101 29.460 0.006 0.000 1.142 332 W HN 0.463 nan 8.180 nan 0.000 0.520 333 K N 0.241 120.761 120.400 0.200 0.000 2.002 333 K HA -0.145 4.175 4.320 0.000 0.000 0.209 333 K C 1.319 177.959 176.600 0.067 0.000 1.048 333 K CA 1.709 58.064 56.287 0.113 0.000 0.930 333 K CB -1.218 31.332 32.500 0.084 0.000 0.714 333 K HN 0.256 nan 8.250 nan 0.000 0.438 334 D N 0.820 121.241 120.400 0.035 0.000 2.354 334 D HA -0.134 4.506 4.640 0.000 0.000 0.216 334 D C 1.713 178.015 176.300 0.003 0.000 0.970 334 D CA 0.678 54.683 54.000 0.008 0.000 0.905 334 D CB 0.132 40.925 40.800 -0.011 0.000 0.903 334 D HN 0.116 nan 8.370 nan 0.000 0.508 335 I N 1.379 121.960 120.570 0.018 0.000 2.594 335 I HA -0.140 4.030 4.170 0.000 0.000 0.237 335 I C 2.473 178.614 176.117 0.041 0.000 1.071 335 I CA 0.646 61.956 61.300 0.017 0.000 1.427 335 I CB -0.977 37.033 38.000 0.018 0.000 1.218 335 I HN 0.050 nan 8.210 nan 0.000 0.444 336 E N 0.765 121.014 120.200 0.081 0.000 2.448 336 E HA -0.253 4.097 4.350 0.000 0.000 0.203 336 E C 1.327 177.952 176.600 0.042 0.000 1.046 336 E CA 1.012 57.454 56.400 0.071 0.000 0.871 336 E CB -0.039 29.715 29.700 0.090 0.000 0.790 336 E HN 0.374 nan 8.360 nan 0.000 0.545 337 E N 1.465 121.686 120.200 0.035 0.000 2.012 337 E HA -0.041 4.309 4.350 0.000 0.000 0.192 337 E C 1.931 178.537 176.600 0.010 0.000 0.977 337 E CA 0.266 56.678 56.400 0.020 0.000 0.832 337 E CB -0.706 29.005 29.700 0.019 0.000 0.790 337 E HN 0.173 nan 8.360 nan 0.000 0.466 338 L N 1.836 123.062 121.223 0.005 0.000 2.081 338 L HA -0.254 4.086 4.340 0.000 0.000 0.212 338 L C 2.168 179.032 176.870 -0.010 0.000 1.080 338 L CA 2.200 57.036 54.840 -0.005 0.000 0.754 338 L CB -0.832 41.219 42.059 -0.012 0.000 0.893 338 L HN 0.280 nan 8.230 nan 0.000 0.433 339 K N 0.026 120.423 120.400 -0.006 0.000 2.074 339 K HA -0.262 4.058 4.320 0.000 0.000 0.209 339 K C 2.037 178.632 176.600 -0.009 0.000 1.048 339 K CA 1.911 58.192 56.287 -0.011 0.000 0.926 339 K CB -0.302 32.195 32.500 -0.005 0.000 0.713 339 K HN 0.155 nan 8.250 nan 0.000 0.444 340 K N 0.904 121.303 120.400 -0.002 0.000 2.074 340 K HA -0.107 4.213 4.320 0.000 0.000 0.209 340 K C 1.408 178.005 176.600 -0.005 0.000 1.048 340 K CA 1.990 58.276 56.287 -0.002 0.000 0.926 340 K CB 0.013 32.515 32.500 0.003 0.000 0.713 340 K HN 0.177 nan 8.250 nan 0.000 0.444 341 K N 0.106 120.502 120.400 -0.006 0.000 2.589 341 K HA 0.059 4.379 4.320 0.000 0.000 0.204 341 K C -0.359 176.233 176.600 -0.013 0.000 1.029 341 K CA 0.211 56.493 56.287 -0.008 0.000 1.177 341 K CB 0.533 33.029 32.500 -0.007 0.000 0.902 341 K HN -0.008 nan 8.250 nan 0.000 0.501 342 T N -1.201 113.344 114.554 -0.015 0.000 2.770 342 T HA 0.105 4.455 4.350 0.000 0.000 0.323 342 T C -0.761 173.926 174.700 -0.021 0.000 1.683 342 T CA -0.695 61.394 62.100 -0.020 0.000 1.024 342 T CB 1.223 70.075 68.868 -0.026 0.000 1.557 342 T HN -0.003 nan 8.240 nan 0.000 0.494 343 K N 1.492 121.879 120.400 -0.021 0.000 2.329 343 K HA 0.428 4.748 4.320 0.000 0.000 0.198 343 K C 0.760 177.346 176.600 -0.024 0.000 1.085 343 K CA 0.412 56.688 56.287 -0.018 0.000 0.961 343 K CB -0.441 32.052 32.500 -0.012 0.000 0.971 343 K HN 0.575 nan 8.250 nan 0.000 0.502 344 L N 3.050 124.254 121.223 -0.030 0.000 2.503 344 L HA 0.051 4.391 4.340 0.000 0.000 0.287 344 L C -1.831 174.992 176.870 -0.078 0.000 1.252 344 L CA -1.116 53.698 54.840 -0.044 0.000 0.835 344 L CB 0.023 42.052 42.059 -0.050 0.000 1.099 344 L HN 0.241 nan 8.230 nan 0.000 0.516 345 P HA 0.465 nan 4.420 nan 0.000 0.285 345 P C -1.147 175.980 177.300 -0.289 0.000 1.285 345 P CA -0.581 62.421 63.100 -0.163 0.000 0.854 345 P CB 1.258 32.875 31.700 -0.139 0.000 1.180 346 I N 0.337 120.746 120.570 -0.268 0.000 2.406 346 I HA 0.358 4.528 4.170 0.000 0.000 0.290 346 I C -0.436 175.472 176.117 -0.349 0.000 0.999 346 I CA -0.842 60.280 61.300 -0.297 0.000 1.124 346 I CB 1.858 39.760 38.000 -0.164 0.000 1.289 346 I HN 0.079 nan 8.210 nan 0.000 0.441 347 V N 5.463 125.071 119.914 -0.509 0.000 2.409 347 V HA 0.518 4.638 4.120 0.000 0.000 0.290 347 V C 0.056 176.024 176.094 -0.210 0.000 1.017 347 V CA -0.763 61.286 62.300 -0.418 0.000 0.841 347 V CB 1.244 32.704 31.823 -0.605 0.000 1.003 347 V HN 0.525 nan 8.190 nan 0.000 0.426 348 I N 3.724 124.230 120.570 -0.106 0.000 2.705 348 I HA 0.128 4.298 4.170 0.000 0.000 0.291 348 I C 0.669 176.782 176.117 -0.008 0.000 1.146 348 I CA 0.408 61.675 61.300 -0.055 0.000 1.383 348 I CB -0.177 37.801 38.000 -0.036 0.000 1.454 348 I HN 0.821 nan 8.210 nan 0.000 0.581 349 K N 6.438 126.835 120.400 -0.005 0.000 2.267 349 K HA 0.477 4.797 4.320 0.000 0.000 0.282 349 K C 0.608 177.208 176.600 -0.001 0.000 1.078 349 K CA -0.080 56.212 56.287 0.008 0.000 0.903 349 K CB 0.809 33.299 32.500 -0.017 0.000 1.111 349 K HN 0.861 nan 8.250 nan 0.000 0.475 350 G N 2.518 111.333 108.800 0.024 0.000 2.215 350 G HA2 -0.122 3.838 3.960 0.000 0.000 0.187 350 G HA3 -0.122 3.838 3.960 0.000 0.000 0.187 350 G C -0.312 174.609 174.900 0.036 0.000 1.039 350 G CA -0.295 44.820 45.100 0.026 0.000 0.771 350 G HN 0.474 nan 8.290 nan 0.000 0.507 351 V N 0.079 120.026 119.914 0.055 0.000 3.051 351 V HA 0.471 4.592 4.120 0.000 0.000 0.306 351 V C 1.210 177.348 176.094 0.073 0.000 1.083 351 V CA 0.707 63.051 62.300 0.073 0.000 1.104 351 V CB 1.609 33.492 31.823 0.100 0.000 1.027 351 V HN 0.408 nan 8.190 nan 0.000 0.483 352 Q N 0.922 120.768 119.800 0.077 0.000 2.040 352 Q HA 0.256 4.596 4.340 0.000 0.000 0.212 352 Q C 0.105 176.144 176.000 0.065 0.000 0.766 352 Q CA -0.189 55.654 55.803 0.065 0.000 0.967 352 Q CB 0.915 29.687 28.738 0.057 0.000 1.202 352 Q HN 0.851 nan 8.270 nan 0.000 0.446 353 R N -2.369 118.176 120.500 0.075 0.000 2.752 353 R HA 0.477 4.817 4.340 0.000 0.000 0.271 353 R C -0.010 176.332 176.300 0.070 0.000 1.026 353 R CA -0.457 55.683 56.100 0.067 0.000 0.901 353 R CB 0.342 30.681 30.300 0.066 0.000 1.243 353 R HN -0.253 nan 8.270 nan 0.000 0.463 354 T N 1.319 115.906 114.554 0.055 0.000 2.570 354 T HA -0.223 4.127 4.350 0.000 0.000 0.266 354 T C 1.537 176.267 174.700 0.049 0.000 1.071 354 T CA 2.352 64.481 62.100 0.049 0.000 1.172 354 T CB -0.339 68.551 68.868 0.037 0.000 0.864 354 T HN 0.723 nan 8.240 nan 0.000 0.421 355 E N 1.908 122.135 120.200 0.045 0.000 2.085 355 E HA -0.213 4.137 4.350 0.000 0.000 0.194 355 E C 1.558 178.187 176.600 0.049 0.000 0.994 355 E CA 1.536 57.956 56.400 0.033 0.000 0.801 355 E CB -0.775 28.935 29.700 0.017 0.000 0.743 355 E HN 0.427 nan 8.360 nan 0.000 0.453 356 D N 0.815 121.282 120.400 0.111 0.000 2.351 356 D HA -0.059 4.581 4.640 0.000 0.000 0.216 356 D C 1.885 178.291 176.300 0.176 0.000 0.968 356 D CA 0.371 54.496 54.000 0.208 0.000 0.899 356 D CB 0.024 41.006 40.800 0.304 0.000 0.907 356 D HN 0.093 nan 8.370 nan 0.000 0.514 357 V N 0.554 120.532 119.914 0.106 0.000 2.346 357 V HA -0.138 3.982 4.120 0.000 0.000 0.244 357 V C 2.312 178.452 176.094 0.076 0.000 1.037 357 V CA 0.691 63.058 62.300 0.112 0.000 1.029 357 V CB -0.086 31.791 31.823 0.090 0.000 0.663 357 V HN 0.151 nan 8.190 nan 0.000 0.454 358 I N -0.166 120.420 120.570 0.027 0.000 2.185 358 I HA -0.373 3.797 4.170 0.000 0.000 0.246 358 I C 2.500 178.562 176.117 -0.092 0.000 1.088 358 I CA 1.965 63.252 61.300 -0.023 0.000 1.347 358 I CB -0.631 37.350 38.000 -0.031 0.000 1.041 358 I HN 0.337 nan 8.210 nan 0.000 0.415 359 K N 0.790 121.087 120.400 -0.173 0.000 2.103 359 K HA -0.182 4.138 4.320 0.000 0.000 0.207 359 K C 2.254 178.691 176.600 -0.271 0.000 1.048 359 K CA 1.593 57.590 56.287 -0.483 0.000 0.930 359 K CB -0.246 31.580 32.500 -1.124 0.000 0.716 359 K HN 0.362 nan 8.250 nan 0.000 0.444 360 A N 1.406 124.265 122.820 0.065 0.000 1.898 360 A HA -0.096 4.224 4.320 0.000 0.000 0.216 360 A C 2.383 180.004 177.584 0.061 0.000 1.181 360 A CA 1.689 53.827 52.037 0.168 0.000 0.620 360 A CB -0.774 18.356 19.000 0.217 0.000 0.819 360 A HN 0.321 nan 8.150 nan 0.000 0.442 361 A N 0.222 123.060 122.820 0.030 0.000 1.903 361 A HA -0.287 4.033 4.320 0.000 0.000 0.219 361 A C 1.900 179.476 177.584 -0.014 0.000 1.191 361 A CA 2.111 54.154 52.037 0.010 0.000 0.638 361 A CB -0.653 18.354 19.000 0.012 0.000 0.823 361 A HN 0.694 nan 8.150 nan 0.000 0.451 362 E N -0.255 119.915 120.200 -0.050 0.000 2.046 362 E HA -0.073 4.277 4.350 0.000 0.000 0.190 362 E C 1.686 178.252 176.600 -0.058 0.000 0.982 362 E CA 1.125 57.484 56.400 -0.069 0.000 0.800 362 E CB -0.478 29.162 29.700 -0.101 0.000 0.756 362 E HN 0.889 nan 8.360 nan 0.000 0.449 363 I N -0.189 120.343 120.570 -0.064 0.000 3.492 363 I HA 0.141 4.311 4.170 0.000 0.000 0.305 363 I C 0.980 177.110 176.117 0.022 0.000 1.256 363 I CA 0.107 61.405 61.300 -0.003 0.000 1.244 363 I CB -1.025 37.018 38.000 0.071 0.000 1.001 363 I HN -0.051 nan 8.210 nan 0.000 0.536 364 G N 1.981 110.785 108.800 0.006 0.000 1.993 364 G HA2 -0.180 3.780 3.960 0.000 0.000 0.241 364 G HA3 -0.180 3.780 3.960 0.000 0.000 0.241 364 G C 0.270 175.183 174.900 0.023 0.000 0.727 364 G CA 0.760 45.869 45.100 0.015 0.000 1.019 364 G HN 0.395 nan 8.290 nan 0.000 0.367 365 V N 0.694 120.631 119.914 0.039 0.000 3.751 365 V HA 0.516 4.636 4.120 0.000 0.000 0.274 365 V C 1.669 177.767 176.094 0.006 0.000 0.960 365 V CA 0.734 63.046 62.300 0.020 0.000 0.960 365 V CB 1.524 33.352 31.823 0.009 0.000 1.244 365 V HN 0.567 nan 8.190 nan 0.000 0.417 366 S N -1.307 114.378 115.700 -0.024 0.000 2.738 366 S HA 0.407 4.877 4.470 0.000 0.000 0.216 366 S C 0.436 175.025 174.600 -0.019 0.000 0.968 366 S CA 0.460 58.637 58.200 -0.037 0.000 0.879 366 S CB 0.257 63.398 63.200 -0.098 0.000 0.837 366 S HN 1.035 nan 8.310 nan 0.000 0.622 367 G N 0.199 108.941 108.800 -0.098 0.000 2.932 367 G HA2 0.649 4.609 3.960 0.000 0.000 0.283 367 G HA3 0.649 4.609 3.960 0.000 0.000 0.283 367 G C -1.682 173.193 174.900 -0.042 0.000 1.336 367 G CA -0.407 44.656 45.100 -0.062 0.000 1.056 367 G HN 0.399 nan 8.290 nan 0.000 0.522 368 V N -0.900 119.037 119.914 0.037 0.000 3.000 368 V HA 0.427 4.547 4.120 0.000 0.000 0.300 368 V C -0.836 175.359 176.094 0.168 0.000 1.251 368 V CA -0.585 61.778 62.300 0.105 0.000 0.972 368 V CB 2.063 33.985 31.823 0.165 0.000 1.065 368 V HN 0.619 nan 8.190 nan 0.000 0.431 369 V N 4.980 124.973 119.914 0.132 0.000 2.513 369 V HA 0.487 4.607 4.120 0.000 0.000 0.299 369 V C -0.156 176.030 176.094 0.152 0.000 1.035 369 V CA -0.647 61.769 62.300 0.195 0.000 0.889 369 V CB 1.926 33.817 31.823 0.113 0.000 0.988 369 V HN 0.652 nan 8.190 nan 0.000 0.440 370 L N 4.373 125.700 121.223 0.173 0.000 2.334 370 L HA 0.501 4.842 4.340 0.000 0.000 0.286 370 L C 0.367 177.298 176.870 0.103 0.000 1.108 370 L CA 0.622 55.536 54.840 0.123 0.000 0.875 370 L CB 0.611 42.742 42.059 0.119 0.000 1.246 370 L HN 0.791 nan 8.230 nan 0.000 0.439 371 S N 2.628 118.374 115.700 0.077 0.000 2.776 371 S HA 0.568 5.038 4.470 0.000 0.000 0.292 371 S C -0.349 174.275 174.600 0.040 0.000 1.187 371 S CA -0.406 57.828 58.200 0.057 0.000 0.834 371 S CB 1.729 64.958 63.200 0.050 0.000 1.199 371 S HN 0.840 nan 8.310 nan 0.000 0.514 372 N N -0.045 118.670 118.700 0.024 0.000 2.240 372 N HA 0.059 4.799 4.740 0.000 0.000 0.219 372 N C -0.868 174.639 175.510 -0.005 0.000 1.407 372 N CA -0.257 52.803 53.050 0.016 0.000 1.137 372 N CB -0.288 38.212 38.487 0.021 0.000 1.202 372 N HN 0.569 nan 8.380 nan 0.000 0.581 373 Q N 0.383 120.176 119.800 -0.011 0.000 2.463 373 Q HA -0.175 4.165 4.340 0.000 0.000 0.299 373 Q C 0.655 176.608 176.000 -0.077 0.000 1.353 373 Q CA 1.001 56.783 55.803 -0.035 0.000 0.828 373 Q CB -1.701 27.024 28.738 -0.022 0.000 1.157 373 Q HN 0.919 nan 8.270 nan 0.000 0.436 374 G N -1.317 107.439 108.800 -0.073 0.000 2.160 374 G HA2 -0.196 3.764 3.960 0.000 0.000 0.251 374 G HA3 -0.196 3.764 3.960 0.000 0.000 0.251 374 G C 0.554 175.352 174.900 -0.169 0.000 1.008 374 G CA 0.584 45.599 45.100 -0.141 0.000 0.724 374 G HN 1.589 nan 8.290 nan 0.000 0.514 375 G N -0.994 107.766 108.800 -0.068 0.000 2.386 375 G HA2 -0.267 3.693 3.960 0.000 0.000 0.295 375 G HA3 -0.267 3.693 3.960 0.000 0.000 0.295 375 G C 0.774 175.626 174.900 -0.080 0.000 0.979 375 G CA 1.154 46.230 45.100 -0.040 0.000 1.193 375 G HN 0.973 nan 8.290 nan 0.000 0.508 376 R N -1.086 119.358 120.500 -0.094 0.000 2.335 376 R HA 0.109 4.449 4.340 0.000 0.000 0.210 376 R C 2.272 178.529 176.300 -0.071 0.000 0.892 376 R CA 0.196 56.226 56.100 -0.116 0.000 1.048 376 R CB 0.073 30.279 30.300 -0.158 0.000 1.067 376 R HN 0.474 nan 8.270 nan 0.000 0.524 377 Q N 0.530 120.304 119.800 -0.044 0.000 1.775 377 Q HA 0.038 4.378 4.340 0.000 0.000 0.303 377 Q C 0.497 176.496 176.000 -0.001 0.000 0.954 377 Q CA 0.758 56.550 55.803 -0.019 0.000 0.883 377 Q CB -0.018 28.716 28.738 -0.006 0.000 0.916 377 Q HN 0.166 nan 8.270 nan 0.000 0.427 378 L N 2.428 123.661 121.223 0.016 0.000 2.316 378 L HA 0.261 4.601 4.340 0.000 0.000 0.280 378 L C -0.949 175.954 176.870 0.054 0.000 1.006 378 L CA -0.419 54.447 54.840 0.043 0.000 0.836 378 L CB 1.441 43.531 42.059 0.051 0.000 1.221 378 L HN 0.183 nan 8.230 nan 0.000 0.418 379 D N 3.511 123.953 120.400 0.070 0.000 2.400 379 D HA 0.094 4.734 4.640 0.000 0.000 0.238 379 D C 0.396 176.830 176.300 0.224 0.000 1.157 379 D CA 0.696 54.727 54.000 0.053 0.000 0.889 379 D CB 0.531 41.348 40.800 0.029 0.000 1.199 379 D HN 0.462 nan 8.370 nan 0.000 0.436 380 F N -0.744 119.215 119.950 0.016 0.000 3.018 380 F HA -0.264 4.264 4.527 0.000 0.000 0.287 380 F C 0.913 176.722 175.800 0.014 0.000 0.813 380 F CA 0.369 58.377 58.000 0.013 0.000 1.209 380 F CB -1.756 37.250 39.000 0.010 0.000 1.321 380 F HN 0.092 nan 8.300 nan 0.000 0.477 381 S N 0.666 116.429 115.700 0.105 0.000 2.584 381 S HA 0.571 5.041 4.470 0.000 0.000 0.273 381 S C 0.759 175.387 174.600 0.045 0.000 1.311 381 S CA -0.746 57.497 58.200 0.072 0.000 1.034 381 S CB 0.770 63.998 63.200 0.048 0.000 0.939 381 S HN 0.297 nan 8.310 nan 0.000 0.513 382 R N 1.783 122.310 120.500 0.045 0.000 2.707 382 R HA 0.459 4.799 4.340 0.000 0.000 0.270 382 R C 0.205 176.511 176.300 0.010 0.000 1.083 382 R CA -0.391 55.724 56.100 0.025 0.000 1.182 382 R CB 0.079 30.395 30.300 0.025 0.000 1.084 382 R HN 0.610 nan 8.270 nan 0.000 0.528 383 A N 2.126 124.941 122.820 -0.009 0.000 2.363 383 A HA 0.289 4.609 4.320 0.000 0.000 0.270 383 A C -1.662 175.910 177.584 -0.021 0.000 1.121 383 A CA -1.680 50.347 52.037 -0.015 0.000 0.800 383 A CB 0.424 19.398 19.000 -0.044 0.000 1.052 383 A HN 0.461 nan 8.150 nan 0.000 0.493 384 P HA -0.200 nan 4.420 nan 0.000 0.216 384 P C 1.458 178.751 177.300 -0.012 0.000 1.153 384 P CA 1.077 64.192 63.100 0.024 0.000 0.858 384 P CB 0.065 31.805 31.700 0.066 0.000 0.789 385 I N -0.278 120.237 120.570 -0.092 0.000 2.208 385 I HA -0.251 3.919 4.170 0.000 0.000 0.245 385 I C 2.212 178.249 176.117 -0.132 0.000 1.097 385 I CA 1.720 62.908 61.300 -0.186 0.000 1.363 385 I CB -0.360 37.306 38.000 -0.557 0.000 1.051 385 I HN -0.089 nan 8.210 nan 0.000 0.413 386 E N -0.317 119.813 120.200 -0.116 0.000 2.085 386 E HA -0.232 4.118 4.350 0.000 0.000 0.194 386 E C 2.203 178.787 176.600 -0.026 0.000 0.994 386 E CA 2.035 58.396 56.400 -0.064 0.000 0.801 386 E CB -0.064 29.609 29.700 -0.045 0.000 0.743 386 E HN 0.455 nan 8.360 nan 0.000 0.453 387 V N 1.657 121.565 119.914 -0.010 0.000 2.237 387 V HA -0.291 3.830 4.120 0.000 0.000 0.245 387 V C 2.441 178.549 176.094 0.024 0.000 1.046 387 V CA 1.627 63.937 62.300 0.017 0.000 1.007 387 V CB -0.753 31.091 31.823 0.035 0.000 0.638 387 V HN 0.346 nan 8.190 nan 0.000 0.445 388 L N 0.326 121.564 121.223 0.025 0.000 1.991 388 L HA -0.333 4.007 4.340 0.000 0.000 0.221 388 L C 2.567 179.451 176.870 0.023 0.000 1.079 388 L CA 2.448 57.309 54.840 0.035 0.000 0.778 388 L CB -0.602 41.476 42.059 0.033 0.000 0.893 388 L HN 0.411 nan 8.230 nan 0.000 0.437 389 A N -0.130 122.692 122.820 0.003 0.000 2.019 389 A HA -0.234 4.086 4.320 0.000 0.000 0.219 389 A C 1.903 179.493 177.584 0.010 0.000 1.164 389 A CA 1.663 53.702 52.037 0.003 0.000 0.644 389 A CB -0.515 18.477 19.000 -0.013 0.000 0.805 389 A HN 0.794 nan 8.150 nan 0.000 0.449 390 E N -0.510 119.698 120.200 0.012 0.000 2.385 390 E HA -0.062 4.288 4.350 0.000 0.000 0.194 390 E C 1.639 178.252 176.600 0.022 0.000 1.013 390 E CA 1.095 57.505 56.400 0.016 0.000 0.866 390 E CB -0.617 29.091 29.700 0.015 0.000 0.832 390 E HN 0.535 nan 8.360 nan 0.000 0.500 391 T N -0.401 114.170 114.554 0.028 0.000 2.735 391 T HA -0.113 4.237 4.350 0.000 0.000 0.256 391 T C 1.970 176.690 174.700 0.033 0.000 1.042 391 T CA 0.912 63.033 62.100 0.034 0.000 1.147 391 T CB -0.177 68.719 68.868 0.046 0.000 0.865 391 T HN -0.021 nan 8.240 nan 0.000 0.421 392 M N 2.081 121.701 119.600 0.035 0.000 2.082 392 M HA -0.001 4.479 4.480 0.000 0.000 0.258 392 M C -0.525 175.792 176.300 0.029 0.000 1.069 392 M CA 1.397 56.718 55.300 0.035 0.000 1.102 392 M CB -2.255 30.366 32.600 0.035 0.000 1.336 392 M HN 0.352 nan 8.290 nan 0.000 0.404 393 P HA -0.068 nan 4.420 nan 0.000 0.225 393 P C 1.657 178.969 177.300 0.020 0.000 1.148 393 P CA 1.215 64.328 63.100 0.022 0.000 0.779 393 P CB -0.212 31.500 31.700 0.020 0.000 0.780 394 I N -0.276 120.306 120.570 0.021 0.000 2.296 394 I HA -0.110 4.060 4.170 0.000 0.000 0.242 394 I C 2.242 178.370 176.117 0.018 0.000 1.087 394 I CA 0.597 61.908 61.300 0.018 0.000 1.393 394 I CB -0.780 37.231 38.000 0.018 0.000 1.093 394 I HN -0.241 nan 8.210 nan 0.000 0.421 395 L N 0.873 122.110 121.223 0.022 0.000 2.683 395 L HA -0.246 4.094 4.340 0.000 0.000 0.236 395 L C 1.893 178.777 176.870 0.022 0.000 1.179 395 L CA 1.023 55.877 54.840 0.024 0.000 0.822 395 L CB -1.076 41.002 42.059 0.032 0.000 0.952 395 L HN 0.378 nan 8.230 nan 0.000 0.455 396 E N 0.476 120.688 120.200 0.020 0.000 2.024 396 E HA -0.142 4.208 4.350 0.000 0.000 0.190 396 E C 1.681 178.289 176.600 0.014 0.000 0.974 396 E CA 0.738 57.148 56.400 0.017 0.000 0.810 396 E CB -0.112 29.599 29.700 0.017 0.000 0.775 396 E HN 0.439 nan 8.360 nan 0.000 0.453 397 Q N 0.853 120.660 119.800 0.012 0.000 2.362 397 Q HA 0.021 4.361 4.340 0.000 0.000 0.215 397 Q C 0.448 176.452 176.000 0.007 0.000 0.944 397 Q CA 0.550 56.358 55.803 0.009 0.000 0.964 397 Q CB -0.056 28.687 28.738 0.008 0.000 0.998 397 Q HN 0.104 nan 8.270 nan 0.000 0.488 398 R N -0.080 120.424 120.500 0.008 0.000 2.435 398 R HA 0.216 4.556 4.340 0.000 0.000 0.221 398 R C -0.233 176.070 176.300 0.004 0.000 0.885 398 R CA 0.406 56.509 56.100 0.004 0.000 1.018 398 R CB -0.084 30.217 30.300 0.002 0.000 1.259 398 R HN 0.375 nan 8.270 nan 0.000 0.597 399 N N 0.377 119.081 118.700 0.008 0.000 2.862 399 N HA -0.131 4.609 4.740 0.000 0.000 0.248 399 N C -0.506 175.011 175.510 0.011 0.000 1.116 399 N CA 0.307 53.363 53.050 0.010 0.000 0.727 399 N CB -1.361 37.131 38.487 0.009 0.000 1.083 399 N HN 0.018 nan 8.380 nan 0.000 0.555 400 L N 0.133 121.364 121.223 0.013 0.000 2.728 400 L HA 0.215 4.555 4.340 0.000 0.000 0.235 400 L C 1.899 178.784 176.870 0.025 0.000 1.197 400 L CA 0.383 55.233 54.840 0.017 0.000 0.992 400 L CB -0.150 41.918 42.059 0.016 0.000 1.263 400 L HN 0.214 nan 8.230 nan 0.000 0.484 401 K N 0.453 120.867 120.400 0.023 0.000 2.049 401 K HA -0.257 4.063 4.320 0.000 0.000 0.219 401 K C 0.856 177.475 176.600 0.031 0.000 1.056 401 K CA 2.303 58.606 56.287 0.026 0.000 0.946 401 K CB 0.111 32.624 32.500 0.022 0.000 0.723 401 K HN 0.343 nan 8.250 nan 0.000 0.453 402 D N -1.012 119.406 120.400 0.030 0.000 2.398 402 D HA 0.014 4.654 4.640 0.000 0.000 0.210 402 D C 1.024 177.348 176.300 0.040 0.000 1.094 402 D CA 0.097 54.118 54.000 0.035 0.000 0.839 402 D CB 0.470 41.289 40.800 0.031 0.000 0.963 402 D HN 0.049 nan 8.370 nan 0.000 0.506 403 K N 0.290 120.711 120.400 0.036 0.000 2.442 403 K HA -0.040 4.280 4.320 0.000 0.000 0.200 403 K C 0.073 176.701 176.600 0.046 0.000 1.045 403 K CA 0.590 56.898 56.287 0.035 0.000 0.937 403 K CB 0.229 32.745 32.500 0.027 0.000 0.757 403 K HN 0.029 nan 8.250 nan 0.000 0.474 404 L N 0.157 121.417 121.223 0.062 0.000 2.676 404 L HA 0.238 4.578 4.340 0.000 0.000 0.262 404 L C -1.390 175.556 176.870 0.126 0.000 0.932 404 L CA -0.290 54.602 54.840 0.086 0.000 0.932 404 L CB 1.891 43.999 42.059 0.081 0.000 1.355 404 L HN -0.023 nan 8.230 nan 0.000 0.421 405 E N 2.411 122.728 120.200 0.194 0.000 2.283 405 E HA 0.612 4.962 4.350 0.000 0.000 0.278 405 E C -0.884 175.968 176.600 0.421 0.000 1.027 405 E CA -0.422 56.150 56.400 0.287 0.000 0.843 405 E CB 2.080 32.053 29.700 0.456 0.000 1.062 405 E HN 0.331 nan 8.360 nan 0.000 0.401 406 V N 3.998 124.051 119.914 0.232 0.000 2.628 406 V HA 0.530 4.650 4.120 0.000 0.000 0.306 406 V C -0.688 175.493 176.094 0.146 0.000 1.045 406 V CA -0.708 61.773 62.300 0.301 0.000 0.905 406 V CB 0.888 32.808 31.823 0.162 0.000 0.997 406 V HN 0.546 nan 8.190 nan 0.000 0.436 407 F N 2.014 122.053 119.950 0.148 0.000 2.613 407 F HA 0.807 5.334 4.527 -0.000 0.000 0.310 407 F C -0.270 175.645 175.800 0.192 0.000 1.085 407 F CA -0.871 57.257 58.000 0.212 0.000 0.945 407 F CB 2.382 41.514 39.000 0.221 0.000 1.298 407 F HN 0.282 nan 8.300 nan 0.000 0.455 408 V N 1.210 121.351 119.914 0.379 0.000 3.114 408 V HA 0.589 4.709 4.120 0.000 0.000 0.308 408 V C -1.710 174.499 176.094 0.190 0.000 1.168 408 V CA -0.455 61.989 62.300 0.241 0.000 1.015 408 V CB 2.612 34.548 31.823 0.188 0.000 1.050 408 V HN 0.884 nan 8.190 nan 0.000 0.433 409 D N 1.358 121.837 120.400 0.132 0.000 2.615 409 D HA 0.555 5.195 4.640 0.000 0.000 0.267 409 D C -0.068 176.263 176.300 0.051 0.000 1.236 409 D CA 0.243 54.274 54.000 0.051 0.000 0.839 409 D CB 1.690 42.505 40.800 0.026 0.000 1.380 409 D HN 1.474 nan 8.370 nan 0.000 0.433 410 G N -1.430 107.367 108.800 -0.005 0.000 3.177 410 G HA2 0.331 4.291 3.960 0.000 0.000 0.682 410 G HA3 0.331 4.291 3.960 0.000 0.000 0.682 410 G C 0.912 175.864 174.900 0.086 0.000 1.002 410 G CA 0.768 45.875 45.100 0.010 0.000 0.910 410 G HN 1.819 nan 8.290 nan 0.000 0.538 411 G N -0.312 108.531 108.800 0.072 0.000 2.254 411 G HA2 -0.031 3.929 3.960 0.000 0.000 0.225 411 G HA3 -0.031 3.929 3.960 0.000 0.000 0.225 411 G C 0.654 175.548 174.900 -0.010 0.000 1.003 411 G CA 0.398 45.584 45.100 0.143 0.000 0.622 411 G HN 2.082 nan 8.290 nan 0.000 0.507 412 V N 2.769 122.605 119.914 -0.130 0.000 2.409 412 V HA 0.349 4.470 4.120 0.000 0.000 0.270 412 V C 1.305 177.218 176.094 -0.301 0.000 1.019 412 V CA 0.598 62.740 62.300 -0.263 0.000 1.066 412 V CB 0.769 32.447 31.823 -0.242 0.000 1.021 412 V HN 0.404 nan 8.190 nan 0.000 0.476 413 R N 3.473 123.792 120.500 -0.302 0.000 2.521 413 R HA 0.366 4.706 4.340 0.000 0.000 0.289 413 R C 0.473 176.591 176.300 -0.304 0.000 0.936 413 R CA -0.061 55.794 56.100 -0.408 0.000 1.089 413 R CB 0.697 30.577 30.300 -0.700 0.000 1.348 413 R HN 0.473 nan 8.270 nan 0.000 0.536 414 R N -1.217 119.166 120.500 -0.194 0.000 2.855 414 R HA 0.414 4.754 4.340 0.000 0.000 0.266 414 R C 0.899 177.130 176.300 -0.116 0.000 1.034 414 R CA -0.248 55.780 56.100 -0.120 0.000 0.944 414 R CB 1.017 31.317 30.300 0.001 0.000 1.219 414 R HN 0.037 nan 8.270 nan 0.000 0.474 415 G N 0.089 108.846 108.800 -0.072 0.000 2.476 415 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 415 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 415 G C 1.175 176.092 174.900 0.028 0.000 1.164 415 G CA 1.862 46.943 45.100 -0.032 0.000 0.768 415 G HN 0.676 nan 8.290 nan 0.000 0.560 416 T N 0.013 114.610 114.554 0.073 0.000 2.737 416 T HA -0.167 4.183 4.350 0.000 0.000 0.269 416 T C 1.819 176.627 174.700 0.180 0.000 1.040 416 T CA 1.641 63.867 62.100 0.210 0.000 1.142 416 T CB -0.335 68.686 68.868 0.255 0.000 0.861 416 T HN 0.161 nan 8.240 nan 0.000 0.456 417 D N 1.069 121.468 120.400 -0.000 0.000 2.088 417 D HA -0.063 4.577 4.640 0.000 0.000 0.191 417 D C 2.431 178.696 176.300 -0.057 0.000 0.992 417 D CA 0.969 54.837 54.000 -0.220 0.000 0.831 417 D CB -0.681 39.878 40.800 -0.401 0.000 0.973 417 D HN 0.233 nan 8.370 nan 0.000 0.447 418 V N 1.099 120.978 119.914 -0.057 0.000 2.282 418 V HA -0.242 3.878 4.120 0.000 0.000 0.249 418 V C 2.721 178.885 176.094 0.116 0.000 1.057 418 V CA 1.247 63.567 62.300 0.033 0.000 1.032 418 V CB -0.488 31.352 31.823 0.027 0.000 0.645 418 V HN 0.223 nan 8.190 nan 0.000 0.447 419 L N -0.820 120.479 121.223 0.127 0.000 2.187 419 L HA -0.239 4.101 4.340 0.000 0.000 0.213 419 L C 2.509 179.507 176.870 0.213 0.000 1.100 419 L CA 1.642 56.571 54.840 0.149 0.000 0.765 419 L CB -0.353 41.794 42.059 0.146 0.000 0.904 419 L HN 0.293 nan 8.230 nan 0.000 0.437 420 K N -0.724 119.842 120.400 0.277 0.000 2.137 420 K HA -0.020 4.300 4.320 0.000 0.000 0.202 420 K C 2.149 178.882 176.600 0.220 0.000 1.052 420 K CA 0.925 57.389 56.287 0.296 0.000 0.961 420 K CB -0.058 32.634 32.500 0.320 0.000 0.741 420 K HN 0.250 nan 8.250 nan 0.000 0.452 421 A N 1.133 124.101 122.820 0.248 0.000 1.865 421 A HA -0.193 4.127 4.320 0.000 0.000 0.217 421 A C 2.061 179.720 177.584 0.125 0.000 1.191 421 A CA 1.504 53.662 52.037 0.202 0.000 0.623 421 A CB -0.895 18.237 19.000 0.220 0.000 0.826 421 A HN 0.249 nan 8.150 nan 0.000 0.444 422 L N -1.037 120.255 121.223 0.115 0.000 2.043 422 L HA -0.293 4.047 4.340 0.000 0.000 0.212 422 L C 2.687 179.602 176.870 0.075 0.000 1.075 422 L CA 1.520 56.407 54.840 0.079 0.000 0.752 422 L CB -0.635 41.472 42.059 0.080 0.000 0.891 422 L HN 0.546 nan 8.230 nan 0.000 0.432 423 C N -0.552 118.809 119.300 0.101 0.000 2.437 423 C HA -0.068 4.392 4.460 0.000 0.000 0.283 423 C C 2.576 177.613 174.990 0.079 0.000 1.424 423 C CA 0.542 59.617 59.018 0.095 0.000 1.782 423 C CB -0.728 27.099 27.740 0.144 0.000 1.833 423 C HN 0.424 nan 8.230 nan 0.000 0.532 424 L N -1.306 119.963 121.223 0.077 0.000 2.357 424 L HA 0.268 4.608 4.340 0.000 0.000 0.211 424 L C 2.026 178.924 176.870 0.047 0.000 1.075 424 L CA 1.431 56.307 54.840 0.061 0.000 0.830 424 L CB 0.072 42.165 42.059 0.055 0.000 0.996 424 L HN 0.493 nan 8.230 nan 0.000 0.467 425 G N -1.372 107.455 108.800 0.045 0.000 3.724 425 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 425 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 425 G C 0.398 175.304 174.900 0.011 0.000 0.928 425 G CA -0.035 45.084 45.100 0.030 0.000 0.879 425 G HN 0.274 nan 8.290 nan 0.000 0.424 426 A N 0.910 123.738 122.820 0.013 0.000 2.600 426 A HA 0.368 4.688 4.320 0.000 0.000 0.244 426 A C 1.322 178.831 177.584 -0.124 0.000 1.016 426 A CA 1.642 53.655 52.037 -0.041 0.000 0.778 426 A CB 0.297 19.300 19.000 0.005 0.000 0.920 426 A HN 0.395 nan 8.150 nan 0.000 0.513 427 K N 1.529 121.758 120.400 -0.285 0.000 2.097 427 K HA 0.123 4.443 4.320 0.000 0.000 0.205 427 K C 0.873 177.221 176.600 -0.421 0.000 1.050 427 K CA 1.495 57.565 56.287 -0.362 0.000 0.938 427 K CB 0.080 32.361 32.500 -0.366 0.000 0.718 427 K HN 1.027 nan 8.250 nan 0.000 0.442 428 G N -0.885 107.567 108.800 -0.580 0.000 2.732 428 G HA2 0.438 4.398 3.960 0.000 0.000 0.296 428 G HA3 0.438 4.398 3.960 0.000 0.000 0.296 428 G C -1.987 173.087 174.900 0.291 0.000 1.448 428 G CA -0.411 44.632 45.100 -0.095 0.000 0.911 428 G HN 0.098 nan 8.290 nan 0.000 0.528 429 V N 0.297 120.428 119.914 0.360 0.000 2.680 429 V HA 0.992 5.112 4.120 0.000 0.000 0.309 429 V C 0.163 176.139 176.094 -0.196 0.000 1.052 429 V CA 0.116 62.532 62.300 0.193 0.000 0.908 429 V CB 1.764 33.662 31.823 0.125 0.000 1.001 429 V HN 1.506 nan 8.190 nan 0.000 0.431 430 G N 5.334 113.870 108.800 -0.440 0.000 2.415 430 G HA2 0.686 4.646 3.960 0.000 0.000 0.327 430 G HA3 0.686 4.646 3.960 0.000 0.000 0.327 430 G C -1.553 173.143 174.900 -0.341 0.000 1.182 430 G CA -0.682 43.867 45.100 -0.918 0.000 0.924 430 G HN 0.783 nan 8.290 nan 0.000 0.470 431 L N 1.345 122.447 121.223 -0.202 0.000 2.341 431 L HA 0.782 5.122 4.340 0.000 0.000 0.267 431 L C 1.045 177.926 176.870 0.019 0.000 1.009 431 L CA -0.761 54.033 54.840 -0.078 0.000 0.819 431 L CB 1.307 43.291 42.059 -0.124 0.000 1.323 431 L HN 0.635 nan 8.230 nan 0.000 0.425 432 G N 0.484 109.262 108.800 -0.037 0.000 2.651 432 G HA2 0.078 4.038 3.960 0.000 0.000 0.226 432 G HA3 0.078 4.038 3.960 0.000 0.000 0.226 432 G C 1.197 176.042 174.900 -0.092 0.000 1.542 432 G CA -0.092 44.981 45.100 -0.044 0.000 0.868 432 G HN 0.549 nan 8.290 nan 0.000 0.588 433 R N 1.382 121.789 120.500 -0.156 0.000 2.140 433 R HA -0.156 4.184 4.340 0.000 0.000 0.250 433 R C -0.185 176.072 176.300 -0.072 0.000 1.150 433 R CA 1.958 57.916 56.100 -0.237 0.000 0.966 433 R CB -1.625 28.669 30.300 -0.009 0.000 0.869 433 R HN 0.326 nan 8.270 nan 0.000 0.445 434 P HA -0.151 nan 4.420 nan 0.000 0.214 434 P C 1.116 178.358 177.300 -0.097 0.000 1.163 434 P CA 1.411 64.486 63.100 -0.042 0.000 0.883 434 P CB -0.198 31.284 31.700 -0.363 0.000 0.788 435 F N -0.910 119.021 119.950 -0.033 0.000 2.102 435 F HA -0.146 4.381 4.527 0.000 0.000 0.298 435 F C 2.520 178.218 175.800 -0.170 0.000 1.105 435 F CA 0.796 58.742 58.000 -0.090 0.000 1.239 435 F CB -1.193 37.763 39.000 -0.074 0.000 0.991 435 F HN -0.213 nan 8.300 nan 0.000 0.474 436 L N -0.841 120.320 121.223 -0.104 0.000 2.137 436 L HA -0.315 4.025 4.340 0.000 0.000 0.213 436 L C 2.134 178.747 176.870 -0.428 0.000 1.085 436 L CA 1.642 56.247 54.840 -0.391 0.000 0.760 436 L CB -0.398 41.230 42.059 -0.719 0.000 0.893 436 L HN 0.239 nan 8.230 nan 0.000 0.434 437 Y N -1.390 118.849 120.300 -0.101 0.000 2.301 437 Y HA -0.006 4.544 4.550 0.000 0.000 0.295 437 Y C 2.534 178.374 175.900 -0.101 0.000 1.119 437 Y CA 0.608 58.695 58.100 -0.021 0.000 1.162 437 Y CB -0.936 37.581 38.460 0.095 0.000 1.046 437 Y HN 0.142 nan 8.280 nan 0.000 0.538 438 A N 0.910 123.663 122.820 -0.113 0.000 1.894 438 A HA -0.406 3.914 4.320 0.000 0.000 0.220 438 A C 2.077 179.506 177.584 -0.258 0.000 1.237 438 A CA 2.760 54.428 52.037 -0.614 0.000 0.660 438 A CB -1.425 17.260 19.000 -0.525 0.000 0.835 438 A HN 0.670 nan 8.150 nan 0.000 0.461 439 N N -0.812 117.819 118.700 -0.114 0.000 2.051 439 N HA -0.116 4.624 4.740 0.000 0.000 0.192 439 N C 1.333 176.829 175.510 -0.024 0.000 1.049 439 N CA 1.308 54.328 53.050 -0.050 0.000 0.845 439 N CB -0.098 38.364 38.487 -0.042 0.000 1.031 439 N HN 0.409 nan 8.380 nan 0.000 0.425 440 S N -0.125 115.568 115.700 -0.012 0.000 2.711 440 S HA -0.056 4.414 4.470 0.000 0.000 0.237 440 S C 1.021 175.620 174.600 -0.002 0.000 0.971 440 S CA 0.593 58.810 58.200 0.028 0.000 0.964 440 S CB -0.722 62.542 63.200 0.106 0.000 0.775 440 S HN 0.671 nan 8.310 nan 0.000 0.540 441 C N -2.904 116.370 119.300 -0.043 0.000 3.981 441 C HA 0.495 4.955 4.460 0.000 0.000 0.306 441 C C 0.339 175.027 174.990 -0.503 0.000 2.005 441 C CA -0.868 58.022 59.018 -0.212 0.000 1.655 441 C CB -1.386 26.221 27.740 -0.222 0.000 3.164 441 C HN 0.426 nan 8.230 nan 0.000 0.554 442 Y N 1.734 122.004 120.300 -0.050 0.000 2.672 442 Y HA 0.510 5.060 4.550 0.000 0.000 0.252 442 Y C 1.843 177.723 175.900 -0.033 0.000 1.132 442 Y CA 0.602 58.687 58.100 -0.025 0.000 1.228 442 Y CB 0.370 38.819 38.460 -0.017 0.000 1.310 442 Y HN 0.547 nan 8.280 nan 0.000 0.549 443 G N 2.243 111.074 108.800 0.053 0.000 2.614 443 G HA2 -0.451 3.509 3.960 0.000 0.000 0.303 443 G HA3 -0.451 3.509 3.960 0.000 0.000 0.303 443 G C 1.335 176.254 174.900 0.031 0.000 1.270 443 G CA 1.032 46.148 45.100 0.028 0.000 0.988 443 G HN 0.540 nan 8.290 nan 0.000 0.551 444 R N 0.804 121.320 120.500 0.027 0.000 2.189 444 R HA 0.060 4.400 4.340 0.000 0.000 0.223 444 R C 2.044 178.364 176.300 0.033 0.000 1.092 444 R CA 1.862 57.974 56.100 0.019 0.000 0.989 444 R CB -0.563 29.745 30.300 0.012 0.000 0.876 444 R HN 0.628 nan 8.270 nan 0.000 0.457 445 N N 0.718 119.453 118.700 0.058 0.000 2.092 445 N HA -0.078 4.662 4.740 0.000 0.000 0.189 445 N C 1.965 177.511 175.510 0.060 0.000 1.040 445 N CA 0.958 54.050 53.050 0.069 0.000 0.845 445 N CB -0.301 38.241 38.487 0.091 0.000 1.017 445 N HN 0.369 nan 8.380 nan 0.000 0.426 446 G N 1.892 110.744 108.800 0.087 0.000 2.721 446 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 446 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 446 G C 1.562 176.388 174.900 -0.124 0.000 1.265 446 G CA 1.601 46.657 45.100 -0.073 0.000 0.796 446 G HN 0.159 nan 8.290 nan 0.000 0.620 447 V N 2.258 122.130 119.914 -0.071 0.000 2.418 447 V HA -0.305 3.815 4.120 0.000 0.000 0.258 447 V C 2.717 178.879 176.094 0.114 0.000 1.088 447 V CA 2.831 65.155 62.300 0.039 0.000 1.091 447 V CB -0.881 30.958 31.823 0.026 0.000 0.669 447 V HN 0.898 nan 8.190 nan 0.000 0.461 448 E N -0.802 119.448 120.200 0.083 0.000 2.216 448 E HA -0.098 4.252 4.350 0.000 0.000 0.192 448 E C 2.131 178.820 176.600 0.147 0.000 0.973 448 E CA 0.169 56.633 56.400 0.108 0.000 0.851 448 E CB -0.289 29.450 29.700 0.065 0.000 0.804 448 E HN 0.235 nan 8.360 nan 0.000 0.477 449 K N 1.716 122.203 120.400 0.144 0.000 2.032 449 K HA -0.218 4.102 4.320 0.000 0.000 0.218 449 K C 2.146 178.895 176.600 0.248 0.000 1.054 449 K CA 1.968 58.363 56.287 0.179 0.000 0.941 449 K CB -1.043 31.601 32.500 0.239 0.000 0.720 449 K HN 0.268 nan 8.250 nan 0.000 0.449 450 A N 1.038 124.086 122.820 0.380 0.000 1.882 450 A HA -0.274 4.046 4.320 0.000 0.000 0.220 450 A C 2.327 180.115 177.584 0.340 0.000 1.253 450 A CA 2.819 55.081 52.037 0.375 0.000 0.664 450 A CB -1.013 18.226 19.000 0.398 0.000 0.838 450 A HN 0.344 nan 8.150 nan 0.000 0.460 451 I N -0.223 120.605 120.570 0.430 0.000 2.264 451 I HA -0.269 3.901 4.170 0.000 0.000 0.248 451 I C 2.321 178.626 176.117 0.314 0.000 1.111 451 I CA 1.975 63.539 61.300 0.439 0.000 1.382 451 I CB -0.690 37.481 38.000 0.285 0.000 1.060 451 I HN 0.446 nan 8.210 nan 0.000 0.418 452 E N 0.637 120.960 120.200 0.204 0.000 2.033 452 E HA -0.236 4.114 4.350 0.000 0.000 0.199 452 E C 2.333 178.994 176.600 0.102 0.000 1.011 452 E CA 1.663 58.144 56.400 0.135 0.000 0.815 452 E CB -0.192 29.566 29.700 0.097 0.000 0.755 452 E HN 0.439 nan 8.360 nan 0.000 0.451 453 I N 0.407 121.022 120.570 0.075 0.000 2.058 453 I HA -0.281 3.889 4.170 0.000 0.000 0.235 453 I C 2.481 178.581 176.117 -0.028 0.000 1.053 453 I CA 0.910 62.209 61.300 -0.002 0.000 1.313 453 I CB -0.295 37.676 38.000 -0.048 0.000 1.039 453 I HN 0.189 nan 8.210 nan 0.000 0.396 454 L N 0.948 122.125 121.223 -0.078 0.000 2.349 454 L HA -0.181 4.159 4.340 0.000 0.000 0.220 454 L C 2.476 179.306 176.870 -0.067 0.000 1.130 454 L CA 1.559 56.275 54.840 -0.207 0.000 0.791 454 L CB -0.689 41.045 42.059 -0.543 0.000 0.918 454 L HN 0.121 nan 8.230 nan 0.000 0.444 455 R N -0.923 119.650 120.500 0.122 0.000 2.119 455 R HA -0.085 4.255 4.340 0.000 0.000 0.222 455 R C 1.386 177.754 176.300 0.112 0.000 1.088 455 R CA 1.278 57.519 56.100 0.236 0.000 0.984 455 R CB -0.050 30.405 30.300 0.259 0.000 0.884 455 R HN 0.405 nan 8.270 nan 0.000 0.447 456 D N 0.667 121.105 120.400 0.062 0.000 2.137 456 D HA -0.114 4.526 4.640 0.000 0.000 0.202 456 D C 1.611 177.920 176.300 0.015 0.000 0.970 456 D CA 1.009 55.029 54.000 0.033 0.000 0.837 456 D CB -0.188 40.625 40.800 0.022 0.000 0.981 456 D HN 0.348 nan 8.370 nan 0.000 0.475 457 E N 0.600 120.798 120.200 -0.003 0.000 2.085 457 E HA -0.147 4.203 4.350 0.000 0.000 0.194 457 E C 2.210 178.811 176.600 0.002 0.000 0.994 457 E CA 0.596 56.989 56.400 -0.012 0.000 0.801 457 E CB -0.013 29.663 29.700 -0.041 0.000 0.743 457 E HN 0.274 nan 8.360 nan 0.000 0.453 458 I N 1.037 121.620 120.570 0.022 0.000 2.163 458 I HA -0.253 3.917 4.170 0.000 0.000 0.243 458 I C 2.329 178.463 176.117 0.029 0.000 1.085 458 I CA 1.478 62.806 61.300 0.047 0.000 1.347 458 I CB -1.009 37.064 38.000 0.122 0.000 1.044 458 I HN 0.158 nan 8.210 nan 0.000 0.408 459 E N 0.827 121.049 120.200 0.036 0.000 2.007 459 E HA -0.204 4.146 4.350 0.000 0.000 0.194 459 E C 2.355 178.956 176.600 0.001 0.000 0.999 459 E CA 1.478 57.892 56.400 0.023 0.000 0.811 459 E CB -0.068 29.651 29.700 0.031 0.000 0.762 459 E HN 0.305 nan 8.360 nan 0.000 0.450 460 M N -0.015 119.584 119.600 -0.002 0.000 2.117 460 M HA -0.150 4.330 4.480 0.000 0.000 0.262 460 M C 2.293 178.576 176.300 -0.029 0.000 1.065 460 M CA 1.221 56.514 55.300 -0.012 0.000 1.114 460 M CB 0.043 32.638 32.600 -0.008 0.000 1.361 460 M HN -0.042 nan 8.290 nan 0.000 0.408 461 S N 0.244 115.923 115.700 -0.035 0.000 2.440 461 S HA -0.172 4.298 4.470 0.000 0.000 0.238 461 S C 1.783 176.316 174.600 -0.112 0.000 1.010 461 S CA 1.326 59.480 58.200 -0.076 0.000 0.972 461 S CB -0.433 62.727 63.200 -0.068 0.000 0.774 461 S HN 0.495 nan 8.310 nan 0.000 0.501 462 M N 1.469 121.028 119.600 -0.068 0.000 2.200 462 M HA -0.027 4.453 4.480 0.000 0.000 0.265 462 M C 1.926 178.181 176.300 -0.075 0.000 1.066 462 M CA 1.317 56.573 55.300 -0.074 0.000 1.127 462 M CB 0.012 32.592 32.600 -0.033 0.000 1.379 462 M HN 0.102 nan 8.290 nan 0.000 0.420 463 R N -0.308 120.160 120.500 -0.052 0.000 2.075 463 R HA 0.014 4.354 4.340 0.000 0.000 0.226 463 R C 1.732 178.001 176.300 -0.052 0.000 1.114 463 R CA 0.821 56.896 56.100 -0.041 0.000 0.972 463 R CB -0.657 29.628 30.300 -0.025 0.000 0.869 463 R HN 0.267 nan 8.270 nan 0.000 0.437 464 L N 1.184 122.371 121.223 -0.061 0.000 2.549 464 L HA -0.008 4.332 4.340 0.000 0.000 0.229 464 L C 1.792 178.606 176.870 -0.093 0.000 1.158 464 L CA 1.172 55.977 54.840 -0.059 0.000 0.842 464 L CB -0.449 41.580 42.059 -0.050 0.000 0.952 464 L HN 0.221 nan 8.230 nan 0.000 0.452 465 L N -1.221 119.921 121.223 -0.135 0.000 2.463 465 L HA 0.264 4.604 4.340 0.000 0.000 0.219 465 L C 1.105 177.912 176.870 -0.105 0.000 1.088 465 L CA 0.695 55.423 54.840 -0.187 0.000 0.849 465 L CB 0.150 42.032 42.059 -0.295 0.000 1.012 465 L HN 0.418 nan 8.230 nan 0.000 0.468 466 G N 0.832 109.590 108.800 -0.069 0.000 2.203 466 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 466 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 466 G C -0.215 174.665 174.900 -0.034 0.000 1.058 466 G CA 0.180 45.256 45.100 -0.041 0.000 0.781 466 G HN 0.492 nan 8.290 nan 0.000 0.496 467 V N -4.642 115.249 119.914 -0.038 0.000 3.202 467 V HA 0.951 5.071 4.120 0.000 0.000 0.306 467 V C 0.533 176.617 176.094 -0.018 0.000 1.283 467 V CA 0.396 62.682 62.300 -0.023 0.000 1.065 467 V CB 1.467 33.275 31.823 -0.024 0.000 1.079 467 V HN 0.833 nan 8.190 nan 0.000 0.448 468 T N -2.261 112.289 114.554 -0.007 0.000 2.992 468 T HA 0.309 4.659 4.350 0.000 0.000 0.255 468 T C 0.573 175.277 174.700 0.006 0.000 0.938 468 T CA 0.651 62.751 62.100 -0.001 0.000 0.895 468 T CB -0.027 68.842 68.868 0.001 0.000 1.221 468 T HN 1.329 nan 8.240 nan 0.000 0.512 469 S N 0.717 116.421 115.700 0.008 0.000 2.482 469 S HA 0.634 5.104 4.470 0.000 0.000 0.303 469 S C 0.720 175.327 174.600 0.012 0.000 1.091 469 S CA -0.797 57.411 58.200 0.013 0.000 1.057 469 S CB 1.574 64.784 63.200 0.017 0.000 1.031 469 S HN -0.007 nan 8.310 nan 0.000 0.485 470 I N 1.949 122.528 120.570 0.014 0.000 2.381 470 I HA -0.251 3.919 4.170 0.000 0.000 0.255 470 I C 2.587 178.714 176.117 0.017 0.000 1.140 470 I CA 1.933 63.243 61.300 0.016 0.000 1.404 470 I CB -0.598 37.411 38.000 0.015 0.000 1.075 470 I HN 0.932 nan 8.210 nan 0.000 0.433 471 A N -0.619 122.212 122.820 0.018 0.000 1.969 471 A HA -0.208 4.112 4.320 0.000 0.000 0.218 471 A C 2.253 179.848 177.584 0.018 0.000 1.169 471 A CA 1.434 53.482 52.037 0.019 0.000 0.635 471 A CB -0.579 18.434 19.000 0.021 0.000 0.810 471 A HN 0.452 nan 8.150 nan 0.000 0.445 472 E N -0.330 119.879 120.200 0.015 0.000 2.267 472 E HA -0.100 4.250 4.350 0.000 0.000 0.197 472 E C 0.117 176.725 176.600 0.013 0.000 0.998 472 E CA 0.139 56.547 56.400 0.012 0.000 0.830 472 E CB -0.347 29.357 29.700 0.007 0.000 0.751 472 E HN 0.592 nan 8.360 nan 0.000 0.491 473 L N 2.515 123.748 121.223 0.016 0.000 2.983 473 L HA -0.053 4.287 4.340 0.000 0.000 0.244 473 L C 0.244 177.134 176.870 0.035 0.000 1.465 473 L CA 0.370 55.224 54.840 0.023 0.000 1.147 473 L CB -0.556 41.519 42.059 0.027 0.000 1.442 473 L HN -0.015 nan 8.230 nan 0.000 0.452 474 K N 1.455 121.876 120.400 0.034 0.000 2.109 474 K HA 0.296 4.616 4.320 0.000 0.000 0.243 474 K C -1.379 175.253 176.600 0.054 0.000 1.006 474 K CA -1.761 54.550 56.287 0.040 0.000 0.917 474 K CB 0.632 33.152 32.500 0.033 0.000 1.081 474 K HN -0.088 nan 8.250 nan 0.000 0.468 475 P HA -0.235 nan 4.420 nan 0.000 0.218 475 P C 0.652 177.994 177.300 0.070 0.000 1.148 475 P CA 1.595 64.735 63.100 0.066 0.000 0.822 475 P CB 0.005 31.737 31.700 0.054 0.000 0.784 476 D N -0.091 120.342 120.400 0.055 0.000 2.389 476 D HA -0.159 4.481 4.640 0.000 0.000 0.221 476 D C 1.404 177.747 176.300 0.071 0.000 0.974 476 D CA 0.551 54.584 54.000 0.055 0.000 0.923 476 D CB -1.069 39.756 40.800 0.041 0.000 0.892 476 D HN 0.147 nan 8.370 nan 0.000 0.518 477 L N -0.256 121.018 121.223 0.084 0.000 2.645 477 L HA 0.286 4.626 4.340 0.000 0.000 0.235 477 L C 0.104 177.085 176.870 0.185 0.000 1.150 477 L CA 0.234 55.138 54.840 0.107 0.000 0.911 477 L CB -0.204 41.904 42.059 0.082 0.000 1.077 477 L HN 0.115 nan 8.230 nan 0.000 0.438 478 L N -0.532 120.788 121.223 0.160 0.000 2.381 478 L HA 0.334 4.674 4.340 0.000 0.000 0.274 478 L C -0.620 176.327 176.870 0.129 0.000 0.988 478 L CA -0.774 54.176 54.840 0.184 0.000 0.824 478 L CB 2.070 44.216 42.059 0.145 0.000 1.263 478 L HN -0.148 nan 8.230 nan 0.000 0.410 479 D N 4.323 124.807 120.400 0.140 0.000 2.336 479 D HA 0.184 4.824 4.640 0.000 0.000 0.249 479 D C 0.123 176.473 176.300 0.084 0.000 1.213 479 D CA 0.175 54.235 54.000 0.100 0.000 0.870 479 D CB 1.145 42.012 40.800 0.111 0.000 1.076 479 D HN 0.429 nan 8.370 nan 0.000 0.483 480 L N 3.115 124.372 121.223 0.057 0.000 3.066 480 L HA 0.030 4.370 4.340 0.000 0.000 0.265 480 L C 1.844 178.730 176.870 0.027 0.000 1.232 480 L CA -0.075 54.789 54.840 0.040 0.000 1.031 480 L CB 0.263 42.343 42.059 0.034 0.000 1.379 480 L HN 0.338 nan 8.230 nan 0.000 0.563 481 S N -2.267 113.447 115.700 0.024 0.000 2.489 481 S HA -0.117 4.353 4.470 0.000 0.000 0.228 481 S C 1.694 176.298 174.600 0.006 0.000 0.995 481 S CA 1.035 59.241 58.200 0.010 0.000 0.934 481 S CB -0.301 62.898 63.200 -0.000 0.000 0.771 481 S HN 0.487 nan 8.310 nan 0.000 0.522 482 T N -1.116 113.448 114.554 0.016 0.000 3.044 482 T HA 0.339 4.689 4.350 0.000 0.000 0.260 482 T C 1.434 176.143 174.700 0.016 0.000 1.019 482 T CA -0.226 61.882 62.100 0.013 0.000 0.921 482 T CB -0.424 68.451 68.868 0.012 0.000 1.053 482 T HN 0.276 nan 8.240 nan 0.000 0.533 483 L N 0.975 122.206 121.223 0.014 0.000 2.113 483 L HA -0.166 4.175 4.340 0.000 0.000 0.221 483 L C 1.512 178.378 176.870 -0.006 0.000 1.084 483 L CA 1.668 56.507 54.840 -0.002 0.000 0.787 483 L CB -0.220 41.834 42.059 -0.009 0.000 0.893 483 L HN 0.324 nan 8.230 nan 0.000 0.440 484 K N -0.274 120.125 120.400 -0.002 0.000 2.577 484 K HA 0.218 4.538 4.320 0.000 0.000 0.210 484 K C 0.388 176.988 176.600 0.000 0.000 1.048 484 K CA 0.302 56.587 56.287 -0.003 0.000 1.188 484 K CB 0.500 32.999 32.500 -0.001 0.000 0.910 484 K HN 0.168 nan 8.250 nan 0.000 0.483 485 A N 2.428 125.249 122.820 0.002 0.000 3.063 485 A HA 0.047 4.367 4.320 0.000 0.000 0.263 485 A C 0.313 177.900 177.584 0.004 0.000 1.736 485 A CA -0.155 51.884 52.037 0.004 0.000 1.408 485 A CB -0.622 18.382 19.000 0.007 0.000 1.108 485 A HN 0.289 nan 8.150 nan 0.000 0.621 486 R N 1.899 122.401 120.500 0.003 0.000 2.423 486 R HA 0.308 4.648 4.340 0.000 0.000 0.293 486 R C -0.441 175.865 176.300 0.010 0.000 1.196 486 R CA 0.078 56.180 56.100 0.004 0.000 1.262 486 R CB 0.191 30.492 30.300 0.001 0.000 1.116 486 R HN 0.500 nan 8.270 nan 0.000 0.566 487 T N -0.809 113.750 114.554 0.008 0.000 2.944 487 T HA 0.495 4.845 4.350 0.000 0.000 0.284 487 T C -0.103 174.605 174.700 0.014 0.000 1.010 487 T CA -0.742 61.364 62.100 0.009 0.000 1.025 487 T CB 2.090 70.960 68.868 0.003 0.000 1.079 487 T HN 0.101 nan 8.240 nan 0.000 0.516 488 V N 1.600 121.524 119.914 0.016 0.000 2.349 488 V HA 0.627 4.747 4.120 0.000 0.000 0.284 488 V C 0.981 177.079 176.094 0.007 0.000 1.014 488 V CA -0.843 61.468 62.300 0.018 0.000 0.826 488 V CB 0.876 32.718 31.823 0.032 0.000 1.009 488 V HN 1.253 nan 8.190 nan 0.000 0.431 489 G N 2.534 111.334 108.800 0.001 0.000 2.634 489 G HA2 0.443 4.404 3.960 0.000 0.000 0.255 489 G HA3 0.443 4.404 3.960 0.000 0.000 0.255 489 G C -0.021 174.874 174.900 -0.008 0.000 1.205 489 G CA -0.152 44.943 45.100 -0.008 0.000 0.884 489 G HN 0.908 nan 8.290 nan 0.000 0.549 490 V N 0.373 120.277 119.914 -0.017 0.000 2.732 490 V HA 0.490 4.610 4.120 0.000 0.000 0.297 490 V C -1.983 174.099 176.094 -0.021 0.000 1.060 490 V CA -1.806 60.484 62.300 -0.018 0.000 1.038 490 V CB 1.089 32.898 31.823 -0.024 0.000 1.003 490 V HN 0.550 nan 8.190 nan 0.000 0.481 491 P HA 0.184 nan 4.420 nan 0.000 0.264 491 P C -0.466 176.822 177.300 -0.020 0.000 1.236 491 P CA 0.214 63.307 63.100 -0.011 0.000 0.811 491 P CB -0.134 31.564 31.700 -0.003 0.000 0.840 492 N N 2.120 120.807 118.700 -0.021 0.000 2.288 492 N HA 0.033 4.773 4.740 0.000 0.000 0.237 492 N C -0.063 175.432 175.510 -0.025 0.000 1.311 492 N CA 0.235 53.263 53.050 -0.038 0.000 0.909 492 N CB 0.277 38.740 38.487 -0.040 0.000 1.167 492 N HN 0.377 nan 8.380 nan 0.000 0.476 493 D N 0.295 120.673 120.400 -0.037 0.000 2.454 493 D HA 0.216 4.856 4.640 0.000 0.000 0.225 493 D C 0.842 177.177 176.300 0.057 0.000 1.081 493 D CA -0.545 53.446 54.000 -0.015 0.000 0.864 493 D CB 0.533 41.285 40.800 -0.080 0.000 1.040 493 D HN 0.128 nan 8.370 nan 0.000 0.517 494 V N 3.657 123.606 119.914 0.058 0.000 2.307 494 V HA -0.160 3.960 4.120 0.000 0.000 0.245 494 V C 2.260 178.407 176.094 0.087 0.000 1.045 494 V CA 0.655 62.992 62.300 0.061 0.000 1.024 494 V CB -0.593 31.256 31.823 0.043 0.000 0.651 494 V HN 0.455 nan 8.190 nan 0.000 0.449 495 L N -0.678 120.602 121.223 0.095 0.000 1.994 495 L HA -0.141 4.199 4.340 0.000 0.000 0.208 495 L C 2.333 179.297 176.870 0.156 0.000 1.071 495 L CA 2.079 56.981 54.840 0.102 0.000 0.745 495 L CB -1.085 41.026 42.059 0.087 0.000 0.892 495 L HN 0.481 nan 8.230 nan 0.000 0.431 496 Y N -0.486 119.828 120.300 0.024 0.000 2.516 496 Y HA -0.048 4.503 4.550 0.000 0.000 0.291 496 Y C 2.141 178.074 175.900 0.054 0.000 1.131 496 Y CA 1.315 59.436 58.100 0.035 0.000 1.281 496 Y CB -0.206 38.261 38.460 0.013 0.000 1.013 496 Y HN 0.384 nan 8.280 nan 0.000 0.554 497 N N -0.600 118.285 118.700 0.308 0.000 2.387 497 N HA -0.090 4.650 4.740 0.000 0.000 0.176 497 N C 1.610 177.236 175.510 0.193 0.000 1.022 497 N CA 0.606 53.815 53.050 0.264 0.000 0.883 497 N CB -0.011 38.565 38.487 0.149 0.000 1.019 497 N HN 0.250 nan 8.380 nan 0.000 0.435 498 E N 1.091 121.371 120.200 0.133 0.000 2.086 498 E HA -0.208 4.142 4.350 0.000 0.000 0.200 498 E C 1.804 178.444 176.600 0.066 0.000 1.012 498 E CA 1.888 58.339 56.400 0.085 0.000 0.812 498 E CB 0.046 29.786 29.700 0.066 0.000 0.743 498 E HN 0.304 nan 8.360 nan 0.000 0.453 499 V N -1.455 118.489 119.914 0.050 0.000 2.649 499 V HA 0.022 4.142 4.120 0.000 0.000 0.248 499 V C 1.323 177.416 176.094 -0.000 0.000 1.054 499 V CA 0.703 63.001 62.300 -0.003 0.000 1.073 499 V CB -1.133 30.654 31.823 -0.060 0.000 0.699 499 V HN 0.308 nan 8.190 nan 0.000 0.463 500 Y N 3.724 123.965 120.300 -0.099 0.000 2.550 500 Y HA 0.366 4.916 4.550 0.000 0.000 0.343 500 Y C 0.245 176.126 175.900 -0.032 0.000 1.245 500 Y CA -0.144 57.897 58.100 -0.098 0.000 1.462 500 Y CB 0.392 38.829 38.460 -0.039 0.000 1.340 500 Y HN 0.591 nan 8.280 nan 0.000 0.604 501 E N 2.766 122.411 120.200 -0.925 0.000 2.331 501 E HA 0.591 4.941 4.350 0.000 0.000 0.275 501 E C -0.831 175.279 176.600 -0.817 0.000 0.895 501 E CA -0.961 55.057 56.400 -0.637 0.000 0.753 501 E CB 1.526 31.061 29.700 -0.275 0.000 1.216 501 E HN 0.802 nan 8.360 nan 0.000 0.434 502 G N 1.590 110.206 108.800 -0.306 0.000 2.522 502 G HA2 0.580 4.540 3.960 0.000 0.000 0.304 502 G HA3 0.580 4.540 3.960 0.000 0.000 0.304 502 G C -1.988 172.867 174.900 -0.075 0.000 1.210 502 G CA -1.359 43.679 45.100 -0.103 0.000 0.960 502 G HN 0.468 nan 8.290 nan 0.000 0.497 503 P HA 0.241 nan 4.420 nan 0.000 0.270 503 P C -0.333 176.962 177.300 -0.007 0.000 1.227 503 P CA 0.043 63.140 63.100 -0.005 0.000 0.788 503 P CB 0.829 32.544 31.700 0.024 0.000 0.926 504 T N 0.231 114.777 114.554 -0.013 0.000 2.906 504 T HA 0.563 4.913 4.350 0.000 0.000 0.295 504 T C -0.664 174.029 174.700 -0.012 0.000 1.075 504 T CA -0.609 61.484 62.100 -0.011 0.000 1.005 504 T CB 0.535 69.391 68.868 -0.020 0.000 1.136 504 T HN 0.109 nan 8.240 nan 0.000 0.498 505 L N 3.149 124.367 121.223 -0.008 0.000 2.334 505 L HA 0.442 4.782 4.340 0.000 0.000 0.277 505 L C 1.315 178.164 176.870 -0.035 0.000 1.075 505 L CA -0.682 54.146 54.840 -0.020 0.000 0.804 505 L CB 0.967 43.017 42.059 -0.015 0.000 1.174 505 L HN 0.820 nan 8.230 nan 0.000 0.438 506 T N -1.984 112.532 114.554 -0.063 0.000 2.785 506 T HA -0.044 4.306 4.350 0.000 0.000 0.341 506 T C 0.754 175.385 174.700 -0.115 0.000 1.093 506 T CA 0.020 62.067 62.100 -0.087 0.000 1.103 506 T CB 0.825 69.625 68.868 -0.112 0.000 1.011 506 T HN 0.747 nan 8.240 nan 0.000 0.549 507 E N 0.450 120.588 120.200 -0.103 0.000 2.033 507 E HA 0.376 4.726 4.350 0.000 0.000 0.194 507 E C -0.567 176.060 176.600 0.045 0.000 0.960 507 E CA 0.073 56.460 56.400 -0.021 0.000 0.842 507 E CB 0.186 29.905 29.700 0.032 0.000 0.816 507 E HN 0.666 nan 8.360 nan 0.000 0.468 508 F N -0.966 118.981 119.950 -0.006 0.000 2.185 508 F HA -0.120 4.407 4.527 0.000 0.000 0.318 508 F C -0.352 175.445 175.800 -0.005 0.000 1.073 508 F CA -0.514 57.483 58.000 -0.005 0.000 0.910 508 F CB -0.214 38.783 39.000 -0.005 0.000 4.127 508 F HN 0.025 nan 8.300 nan 0.000 0.142 509 E N 1.260 121.594 120.200 0.222 0.000 2.312 509 E HA 0.467 4.817 4.350 0.000 0.000 0.259 509 E C -0.576 176.069 176.600 0.075 0.000 1.122 509 E CA 0.130 56.596 56.400 0.110 0.000 0.922 509 E CB 0.599 30.342 29.700 0.073 0.000 1.109 509 E HN 0.607 nan 8.360 nan 0.000 0.442 510 D N 0.000 120.428 120.400 0.047 0.000 6.856 510 D HA 0.000 4.640 4.640 0.000 0.000 0.175 510 D CA 0.000 54.017 54.000 0.029 0.000 0.868 510 D CB 0.000 40.813 40.800 0.022 0.000 0.688 510 D HN 0.000 nan 8.370 nan 0.000 0.683