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 1gkd_1_B DATA FIRST_RESID 114 DATA SEQUENCE LKWHHHNITY WIQNYSEDLP RAVIDDAFAR AFALWSAVTP LTFTRVYSRD DATA SEQUENCE ADIVIQFGVA EHGDGYPFDG KDGLLAHAFP PGPGIQGDAH FDDDELWSLG DATA SEQUENCE KGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXQGY SLFLVAAHQF GHALGLDHSS DATA SEQUENCE VPEALMYPMY RFTEGPPLHK DDVNGIRHLY 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.771 176.870 -0.165 0.000 1.165 114 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 114 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 115 K N 2.219 122.505 120.400 -0.189 0.000 2.556 115 K HA 0.592 4.913 4.320 0.002 0.000 0.289 115 K C -1.616 174.896 176.600 -0.146 0.000 1.040 115 K CA -1.081 55.097 56.287 -0.181 0.000 0.894 115 K CB 0.760 33.126 32.500 -0.223 0.000 1.547 115 K HN 0.329 nan 8.250 nan 0.000 0.417 116 W N 1.116 122.527 121.300 0.185 0.000 2.218 116 W HA 0.293 4.955 4.660 0.003 0.000 0.326 116 W C 0.961 177.647 176.519 0.277 0.000 1.276 116 W CA -0.166 57.257 57.345 0.129 0.000 1.210 116 W CB 0.582 30.040 29.460 -0.003 0.000 1.143 116 W HN 0.636 nan 8.180 nan 0.000 0.563 117 H N 0.454 119.794 119.070 0.449 0.000 2.551 117 H HA 0.009 4.566 4.556 0.002 0.000 0.271 117 H C 0.210 175.703 175.328 0.275 0.000 0.984 117 H CA -0.121 56.103 56.048 0.293 0.000 1.164 117 H CB 0.237 30.126 29.762 0.212 0.000 1.437 117 H HN 0.300 nan 8.280 nan 0.000 0.550 118 H N -2.148 117.102 119.070 0.299 0.000 2.797 118 H HA 0.214 4.771 4.556 0.001 0.000 0.372 118 H C -0.319 175.117 175.328 0.181 0.000 1.168 118 H CA -0.759 55.347 56.048 0.096 0.000 1.163 118 H CB 0.896 30.676 29.762 0.030 0.000 1.778 118 H HN 0.244 nan 8.280 nan 0.000 0.551 119 H N 0.113 119.158 119.070 -0.042 0.000 2.648 119 H HA 0.014 4.571 4.556 0.002 0.000 0.265 119 H C -0.008 175.132 175.328 -0.314 0.000 0.961 119 H CA -0.113 55.813 56.048 -0.203 0.000 1.185 119 H CB 0.645 30.346 29.762 -0.102 0.000 1.449 119 H HN 0.522 nan 8.280 nan 0.000 0.523 120 N N 2.097 120.764 118.700 -0.055 0.000 3.083 120 N HA 0.091 4.833 4.740 0.002 0.000 0.260 120 N C -0.546 174.878 175.510 -0.143 0.000 1.163 120 N CA -0.060 52.916 53.050 -0.122 0.000 1.060 120 N CB -0.223 38.239 38.487 -0.042 0.000 1.345 120 N HN 0.242 nan 8.380 nan 0.000 0.515 121 I N 1.005 121.317 120.570 -0.429 0.000 2.575 121 I HA 0.082 4.253 4.170 0.002 0.000 0.285 121 I C 0.862 176.817 176.117 -0.270 0.000 1.085 121 I CA -0.204 60.812 61.300 -0.472 0.000 1.403 121 I CB 0.798 38.352 38.000 -0.742 0.000 1.409 121 I HN 0.405 nan 8.210 nan 0.000 0.557 122 T N 3.103 117.547 114.554 -0.183 0.000 2.912 122 T HA 0.662 5.013 4.350 0.002 0.000 0.288 122 T C -0.803 173.897 174.700 0.000 0.000 1.030 122 T CA -0.676 61.371 62.100 -0.089 0.000 1.020 122 T CB 1.719 70.525 68.868 -0.104 0.000 1.056 122 T HN 0.498 nan 8.240 nan 0.000 0.480 123 Y N -0.609 119.601 120.300 -0.149 0.000 2.553 123 Y HA 0.811 5.362 4.550 0.001 0.000 0.347 123 Y C -1.885 174.058 175.900 0.072 0.000 1.019 123 Y CA -2.270 55.793 58.100 -0.062 0.000 1.032 123 Y CB 1.418 39.788 38.460 -0.150 0.000 1.284 123 Y HN 0.933 nan 8.280 nan 0.000 0.466 124 W N 5.827 127.108 121.300 -0.032 0.000 2.715 124 W HA 0.667 5.327 4.660 0.000 0.000 0.331 124 W C -2.023 174.489 176.519 -0.011 0.000 1.031 124 W CA -2.569 54.700 57.345 -0.126 0.000 1.237 124 W CB 1.352 30.769 29.460 -0.072 0.000 1.378 124 W HN 0.636 nan 8.180 nan 0.000 0.454 125 I N 6.934 127.479 120.570 -0.042 0.000 2.260 125 I HA 0.004 4.175 4.170 0.002 0.000 0.297 125 I C 1.572 177.375 176.117 -0.525 0.000 1.143 125 I CA 0.102 61.279 61.300 -0.204 0.000 1.271 125 I CB 0.945 38.941 38.000 -0.007 0.000 1.461 125 I HN 0.611 nan 8.210 nan 0.000 0.530 126 Q N 4.553 123.839 119.800 -0.856 0.000 2.050 126 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 126 Q C 0.344 176.141 176.000 -0.339 0.000 0.980 126 Q CA 1.504 56.741 55.803 -0.942 0.000 0.840 126 Q CB 0.324 28.511 28.738 -0.919 0.000 0.898 126 Q HN 0.862 nan 8.270 nan 0.000 0.424 127 N N -3.012 115.542 118.700 -0.243 0.000 3.204 127 N HA 0.212 4.953 4.740 0.002 0.000 0.285 127 N C -1.659 173.739 175.510 -0.188 0.000 1.536 127 N CA -0.632 52.375 53.050 -0.073 0.000 0.832 127 N CB 0.359 38.888 38.487 0.070 0.000 1.645 127 N HN -0.050 nan 8.380 nan 0.000 0.586 128 Y N -1.380 118.962 120.300 0.071 0.000 2.662 128 Y HA 0.665 5.217 4.550 0.004 0.000 0.335 128 Y C 0.492 176.058 175.900 -0.556 0.000 1.066 128 Y CA -0.976 57.000 58.100 -0.206 0.000 1.116 128 Y CB 1.855 40.234 38.460 -0.134 0.000 1.308 128 Y HN 0.631 nan 8.280 nan 0.000 0.502 129 S N -0.269 114.934 115.700 -0.828 0.000 2.617 129 S HA 0.244 4.716 4.470 0.002 0.000 0.283 129 S C 0.317 174.778 174.600 -0.231 0.000 1.189 129 S CA -0.530 57.284 58.200 -0.644 0.000 1.036 129 S CB 0.810 63.506 63.200 -0.840 0.000 1.014 129 S HN 0.753 nan 8.310 nan 0.000 0.522 130 E N 1.340 121.475 120.200 -0.107 0.000 2.502 130 E HA -0.021 4.330 4.350 0.002 0.000 0.194 130 E C 0.225 176.801 176.600 -0.041 0.000 1.062 130 E CA 0.250 56.617 56.400 -0.054 0.000 0.867 130 E CB 0.105 29.792 29.700 -0.021 0.000 0.888 130 E HN 0.594 nan 8.360 nan 0.000 0.510 131 D N 0.218 120.599 120.400 -0.030 0.000 2.289 131 D HA 0.055 4.696 4.640 0.002 0.000 0.207 131 D C 0.547 176.840 176.300 -0.011 0.000 0.966 131 D CA 0.788 54.790 54.000 0.003 0.000 0.868 131 D CB 0.535 41.380 40.800 0.074 0.000 0.943 131 D HN 0.112 nan 8.370 nan 0.000 0.514 132 L N -0.267 120.930 121.223 -0.044 0.000 2.359 132 L HA 0.426 4.767 4.340 0.002 0.000 0.256 132 L C -2.503 174.321 176.870 -0.077 0.000 1.026 132 L CA -2.155 52.656 54.840 -0.048 0.000 0.828 132 L CB 2.224 44.258 42.059 -0.042 0.000 1.406 132 L HN -0.373 nan 8.230 nan 0.000 0.413 133 P HA 0.262 nan 4.420 nan 0.000 0.272 133 P C 0.141 177.364 177.300 -0.128 0.000 1.223 133 P CA -0.433 62.609 63.100 -0.096 0.000 0.784 133 P CB 0.750 32.410 31.700 -0.068 0.000 0.923 134 R N 1.821 122.184 120.500 -0.229 0.000 2.096 134 R HA -0.212 4.129 4.340 0.002 0.000 0.240 134 R C 1.964 178.209 176.300 -0.091 0.000 1.139 134 R CA 2.078 57.962 56.100 -0.360 0.000 0.952 134 R CB -1.032 28.946 30.300 -0.536 0.000 0.854 134 R HN 0.555 nan 8.270 nan 0.000 0.436 135 A N 0.515 123.299 122.820 -0.060 0.000 1.940 135 A HA -0.121 4.200 4.320 0.002 0.000 0.219 135 A C 2.349 179.940 177.584 0.011 0.000 1.176 135 A CA 1.488 53.527 52.037 0.003 0.000 0.631 135 A CB -0.424 18.573 19.000 -0.005 0.000 0.814 135 A HN 0.144 nan 8.150 nan 0.000 0.446 136 V N -0.039 119.862 119.914 -0.021 0.000 2.427 136 V HA -0.221 3.900 4.120 0.002 0.000 0.248 136 V C 2.375 178.434 176.094 -0.060 0.000 1.051 136 V CA 1.816 64.095 62.300 -0.034 0.000 1.048 136 V CB -0.607 31.190 31.823 -0.043 0.000 0.666 136 V HN 0.563 nan 8.190 nan 0.000 0.456 137 I N 0.035 120.570 120.570 -0.057 0.000 2.202 137 I HA -0.192 3.980 4.170 0.002 0.000 0.242 137 I C 2.328 178.374 176.117 -0.119 0.000 1.091 137 I CA 1.465 62.666 61.300 -0.165 0.000 1.368 137 I CB -0.454 37.547 38.000 0.001 0.000 1.058 137 I HN 0.300 nan 8.210 nan 0.000 0.410 138 D N 0.730 121.227 120.400 0.162 0.000 2.104 138 D HA -0.257 4.384 4.640 0.002 0.000 0.194 138 D C 1.714 178.149 176.300 0.224 0.000 0.994 138 D CA 1.723 55.899 54.000 0.294 0.000 0.830 138 D CB -0.487 40.491 40.800 0.296 0.000 0.959 138 D HN 0.356 nan 8.370 nan 0.000 0.452 139 D N 0.136 120.607 120.400 0.118 0.000 2.117 139 D HA -0.109 4.532 4.640 0.002 0.000 0.197 139 D C 1.933 178.274 176.300 0.069 0.000 0.987 139 D CA 1.767 55.821 54.000 0.091 0.000 0.829 139 D CB -0.069 40.751 40.800 0.034 0.000 0.961 139 D HN 0.109 nan 8.370 nan 0.000 0.460 140 A N -0.450 122.360 122.820 -0.017 0.000 1.883 140 A HA -0.121 4.200 4.320 0.002 0.000 0.217 140 A C 2.039 179.719 177.584 0.159 0.000 1.186 140 A CA 1.229 53.260 52.037 -0.009 0.000 0.624 140 A CB -1.099 17.808 19.000 -0.156 0.000 0.822 140 A HN 0.315 nan 8.150 nan 0.000 0.444 141 F N 0.159 120.189 119.950 0.132 0.000 2.134 141 F HA -0.060 4.468 4.527 0.002 0.000 0.299 141 F C 2.841 178.719 175.800 0.130 0.000 1.097 141 F CA 0.401 58.474 58.000 0.122 0.000 1.264 141 F CB -1.132 37.968 39.000 0.165 0.000 1.001 141 F HN 0.270 nan 8.300 nan 0.000 0.479 142 A N 0.175 123.238 122.820 0.404 0.000 1.877 142 A HA -0.195 4.126 4.320 0.002 0.000 0.216 142 A C 2.379 180.131 177.584 0.279 0.000 1.186 142 A CA 1.573 53.824 52.037 0.356 0.000 0.620 142 A CB -0.693 18.500 19.000 0.322 0.000 0.822 142 A HN 0.301 nan 8.150 nan 0.000 0.443 143 R N -0.618 120.021 120.500 0.232 0.000 2.120 143 R HA -0.066 4.275 4.340 0.002 0.000 0.234 143 R C 2.407 178.928 176.300 0.368 0.000 1.123 143 R CA 1.070 57.298 56.100 0.214 0.000 0.975 143 R CB -0.407 29.906 30.300 0.023 0.000 0.866 143 R HN 0.533 nan 8.270 nan 0.000 0.446 144 A N 0.516 123.581 122.820 0.408 0.000 1.898 144 A HA -0.125 4.196 4.320 0.002 0.000 0.216 144 A C 1.764 179.443 177.584 0.158 0.000 1.181 144 A CA 1.059 53.246 52.037 0.250 0.000 0.620 144 A CB -0.443 18.645 19.000 0.147 0.000 0.819 144 A HN 0.165 nan 8.150 nan 0.000 0.442 145 F N 0.222 120.233 119.950 0.102 0.000 2.186 145 F HA -0.005 4.522 4.527 0.001 0.000 0.299 145 F C 2.742 178.489 175.800 -0.089 0.000 1.090 145 F CA 0.486 58.302 58.000 -0.306 0.000 1.307 145 F CB -0.672 37.855 39.000 -0.789 0.000 1.019 145 F HN 0.253 nan 8.300 nan 0.000 0.489 146 A N 0.052 123.014 122.820 0.238 0.000 1.978 146 A HA -0.147 4.174 4.320 0.002 0.000 0.220 146 A C 2.279 179.954 177.584 0.153 0.000 1.170 146 A CA 1.315 53.480 52.037 0.215 0.000 0.636 146 A CB -1.052 18.055 19.000 0.179 0.000 0.810 146 A HN 0.398 nan 8.150 nan 0.000 0.448 147 L N -2.511 118.749 121.223 0.061 0.000 2.017 147 L HA -0.236 4.105 4.340 0.002 0.000 0.208 147 L C 2.627 179.440 176.870 -0.095 0.000 1.073 147 L CA 1.631 56.402 54.840 -0.115 0.000 0.745 147 L CB -0.556 41.275 42.059 -0.379 0.000 0.894 147 L HN 0.649 nan 8.230 nan 0.000 0.432 148 W N -0.217 121.149 121.300 0.110 0.000 2.409 148 W HA -0.153 4.508 4.660 0.001 0.000 0.299 148 W C 2.992 179.627 176.519 0.193 0.000 1.203 148 W CA 0.914 58.343 57.345 0.139 0.000 1.298 148 W CB -0.553 28.995 29.460 0.147 0.000 1.127 148 W HN 0.173 nan 8.180 nan 0.000 0.528 149 S N 0.399 116.412 115.700 0.522 0.000 2.447 149 S HA -0.059 4.412 4.470 0.002 0.000 0.233 149 S C 1.874 176.596 174.600 0.204 0.000 1.006 149 S CA 0.951 59.375 58.200 0.373 0.000 0.957 149 S CB -0.745 62.707 63.200 0.420 0.000 0.773 149 S HN 0.158 nan 8.310 nan 0.000 0.507 150 A N 1.624 124.551 122.820 0.179 0.000 1.972 150 A HA 0.093 4.414 4.320 0.002 0.000 0.219 150 A C 2.145 179.786 177.584 0.095 0.000 1.169 150 A CA 1.546 53.649 52.037 0.109 0.000 0.635 150 A CB -0.760 18.285 19.000 0.075 0.000 0.810 150 A HN 1.220 nan 8.150 nan 0.000 0.446 151 V N -2.674 117.315 119.914 0.124 0.000 3.271 151 V HA 0.375 4.497 4.120 0.002 0.000 0.327 151 V C 0.292 176.463 176.094 0.127 0.000 1.389 151 V CA 0.581 62.950 62.300 0.115 0.000 1.156 151 V CB -1.182 30.712 31.823 0.119 0.000 1.103 151 V HN 0.624 nan 8.190 nan 0.000 0.453 152 T N -3.471 111.149 114.554 0.111 0.000 2.787 152 T HA 0.572 4.923 4.350 0.002 0.000 0.297 152 T C -2.652 172.041 174.700 -0.011 0.000 1.221 152 T CA -0.640 61.495 62.100 0.058 0.000 1.006 152 T CB 1.636 70.532 68.868 0.046 0.000 1.328 152 T HN 0.012 nan 8.240 nan 0.000 0.509 153 P HA 0.301 nan 4.420 nan 0.000 0.257 153 P C 0.137 177.313 177.300 -0.206 0.000 1.281 153 P CA -0.226 62.810 63.100 -0.107 0.000 0.826 153 P CB 0.037 31.693 31.700 -0.073 0.000 1.237 154 L N 0.643 121.682 121.223 -0.308 0.000 2.436 154 L HA 0.297 4.638 4.340 0.002 0.000 0.265 154 L C 1.094 177.691 176.870 -0.456 0.000 1.168 154 L CA 0.133 54.693 54.840 -0.467 0.000 0.815 154 L CB 0.494 42.177 42.059 -0.627 0.000 1.109 154 L HN 0.017 nan 8.230 nan 0.000 0.462 155 T N -1.698 112.459 114.554 -0.662 0.000 2.906 155 T HA 0.696 5.047 4.350 0.002 0.000 0.295 155 T C -0.857 173.273 174.700 -0.949 0.000 1.075 155 T CA -0.682 61.105 62.100 -0.521 0.000 1.005 155 T CB 1.639 70.376 68.868 -0.219 0.000 1.136 155 T HN 0.176 nan 8.240 nan 0.000 0.498 156 F N 0.357 120.213 119.950 -0.156 0.000 2.536 156 F HA 0.585 5.112 4.527 0.001 0.000 0.322 156 F C 0.236 175.997 175.800 -0.064 0.000 1.144 156 F CA -0.653 57.192 58.000 -0.259 0.000 0.924 156 F CB 2.693 41.340 39.000 -0.588 0.000 1.181 156 F HN 0.621 nan 8.300 nan 0.000 0.438 157 T N 3.053 117.650 114.554 0.071 0.000 2.792 157 T HA 0.360 4.711 4.350 0.002 0.000 0.280 157 T C -0.353 174.234 174.700 -0.187 0.000 0.990 157 T CA -0.735 61.370 62.100 0.008 0.000 0.960 157 T CB 1.342 70.178 68.868 -0.052 0.000 0.939 157 T HN 0.522 nan 8.240 nan 0.000 0.439 158 R N 3.049 123.335 120.500 -0.357 0.000 2.347 158 R HA 0.525 4.866 4.340 0.002 0.000 0.304 158 R C -0.059 175.949 176.300 -0.485 0.000 1.072 158 R CA -0.323 55.277 56.100 -0.833 0.000 0.980 158 R CB 0.165 30.059 30.300 -0.677 0.000 0.986 158 R HN 0.555 nan 8.270 nan 0.000 0.448 159 V N 2.394 121.996 119.914 -0.521 0.000 3.181 159 V HA 0.518 4.639 4.120 0.002 0.000 0.314 159 V C -0.971 174.801 176.094 -0.536 0.000 1.173 159 V CA -0.758 61.346 62.300 -0.327 0.000 1.052 159 V CB 1.660 33.358 31.823 -0.208 0.000 1.123 159 V HN 0.815 nan 8.190 nan 0.000 0.454 160 Y N 0.750 120.878 120.300 -0.288 0.000 2.698 160 Y HA 0.644 5.195 4.550 0.002 0.000 0.261 160 Y C 0.713 176.030 175.900 -0.971 0.000 1.104 160 Y CA 0.115 57.953 58.100 -0.437 0.000 1.145 160 Y CB 0.448 38.831 38.460 -0.128 0.000 1.191 160 Y HN 0.879 nan 8.280 nan 0.000 0.564 161 S N -1.703 113.366 115.700 -1.052 0.000 2.588 161 S HA 0.465 4.936 4.470 0.002 0.000 0.275 161 S C 0.267 174.293 174.600 -0.957 0.000 1.130 161 S CA -1.143 56.427 58.200 -1.051 0.000 0.855 161 S CB 2.148 65.076 63.200 -0.453 0.000 1.116 161 S HN 0.131 nan 8.310 nan 0.000 0.472 162 R N 0.545 120.635 120.500 -0.684 0.000 2.377 162 R HA 0.031 4.372 4.340 0.002 0.000 0.207 162 R C 0.304 176.595 176.300 -0.015 0.000 1.075 162 R CA 1.184 57.234 56.100 -0.083 0.000 1.035 162 R CB -0.862 29.483 30.300 0.075 0.000 0.857 162 R HN 0.684 nan 8.270 nan 0.000 0.475 163 D N -0.140 120.190 120.400 -0.116 0.000 2.340 163 D HA 0.067 4.708 4.640 0.002 0.000 0.220 163 D C 0.188 176.464 176.300 -0.039 0.000 1.039 163 D CA 0.500 54.461 54.000 -0.065 0.000 0.866 163 D CB 0.106 40.849 40.800 -0.096 0.000 0.913 163 D HN 0.292 nan 8.370 nan 0.000 0.523 164 A N 1.027 123.839 122.820 -0.012 0.000 2.425 164 A HA 0.027 4.348 4.320 0.002 0.000 0.242 164 A C 1.102 178.721 177.584 0.058 0.000 1.077 164 A CA -0.134 51.916 52.037 0.022 0.000 0.781 164 A CB 0.656 19.723 19.000 0.112 0.000 1.020 164 A HN -0.100 nan 8.150 nan 0.000 0.494 165 D N 0.538 120.930 120.400 -0.013 0.000 2.103 165 D HA -0.013 4.628 4.640 0.002 0.000 0.199 165 D C 0.288 176.654 176.300 0.110 0.000 0.978 165 D CA 1.507 55.477 54.000 -0.051 0.000 0.829 165 D CB 0.003 40.512 40.800 -0.486 0.000 0.981 165 D HN 0.533 nan 8.370 nan 0.000 0.464 166 I N 1.925 122.556 120.570 0.102 0.000 2.330 166 I HA 0.118 4.289 4.170 0.002 0.000 0.286 166 I C -0.520 175.741 176.117 0.240 0.000 1.025 166 I CA -0.506 60.916 61.300 0.203 0.000 1.197 166 I CB 2.074 40.173 38.000 0.166 0.000 1.358 166 I HN -0.350 nan 8.210 nan 0.000 0.467 167 V N 7.671 127.734 119.914 0.248 0.000 2.407 167 V HA 0.391 4.512 4.120 0.002 0.000 0.278 167 V C 0.280 176.475 176.094 0.168 0.000 1.037 167 V CA -0.370 62.065 62.300 0.224 0.000 0.900 167 V CB 1.627 33.597 31.823 0.245 0.000 0.983 167 V HN 0.470 nan 8.190 nan 0.000 0.459 168 I N 5.084 125.682 120.570 0.047 0.000 2.377 168 I HA 0.547 4.718 4.170 0.002 0.000 0.293 168 I C -0.130 175.953 176.117 -0.057 0.000 0.987 168 I CA -0.191 61.115 61.300 0.010 0.000 1.185 168 I CB 1.512 39.395 38.000 -0.195 0.000 1.341 168 I HN 0.673 nan 8.210 nan 0.000 0.455 169 Q N 5.889 125.724 119.800 0.057 0.000 2.340 169 Q HA 0.492 4.833 4.340 0.002 0.000 0.276 169 Q C -2.062 173.934 176.000 -0.006 0.000 1.048 169 Q CA -0.615 55.192 55.803 0.006 0.000 0.832 169 Q CB 2.438 31.151 28.738 -0.041 0.000 1.373 169 Q HN 0.483 nan 8.270 nan 0.000 0.409 170 F N 0.791 120.783 119.950 0.071 0.000 2.443 170 F HA 0.823 5.351 4.527 0.002 0.000 0.335 170 F C 0.753 176.594 175.800 0.068 0.000 1.104 170 F CA 0.016 58.074 58.000 0.096 0.000 1.013 170 F CB 2.389 41.421 39.000 0.054 0.000 1.136 170 F HN 0.639 nan 8.300 nan 0.000 0.470 171 G N 0.820 109.766 108.800 0.243 0.000 2.684 171 G HA2 0.622 4.583 3.960 0.002 0.000 0.290 171 G HA3 0.622 4.583 3.960 0.002 0.000 0.290 171 G C -1.978 173.058 174.900 0.228 0.000 1.425 171 G CA -0.857 44.347 45.100 0.174 0.000 0.822 171 G HN 0.758 nan 8.290 nan 0.000 0.482 172 V N -2.270 117.786 119.914 0.237 0.000 2.735 172 V HA 0.896 5.017 4.120 0.002 0.000 0.310 172 V C 0.951 177.217 176.094 0.287 0.000 1.061 172 V CA 0.614 63.066 62.300 0.254 0.000 0.913 172 V CB 0.598 32.520 31.823 0.166 0.000 1.005 172 V HN 2.937 nan 8.190 nan 0.000 0.428 173 A N 3.252 126.260 122.820 0.313 0.000 5.395 173 A HA -0.253 4.068 4.320 0.002 0.000 0.324 173 A C 0.432 178.195 177.584 0.299 0.000 1.813 173 A CA 1.632 53.823 52.037 0.257 0.000 0.714 173 A CB -2.191 16.908 19.000 0.165 0.000 1.374 173 A HN 1.219 nan 8.150 nan 0.000 0.390 174 E N 1.822 122.135 120.200 0.189 0.000 2.324 174 E HA 0.372 4.723 4.350 0.002 0.000 0.271 174 E C 0.377 177.082 176.600 0.175 0.000 1.028 174 E CA 0.575 57.046 56.400 0.118 0.000 0.890 174 E CB 0.118 29.846 29.700 0.046 0.000 1.004 174 E HN 0.744 nan 8.360 nan 0.000 0.431 175 H N 2.233 121.314 119.070 0.019 0.000 2.777 175 H HA 0.326 4.883 4.556 0.002 0.000 0.244 175 H C 0.755 176.086 175.328 0.005 0.000 1.185 175 H CA 0.107 56.167 56.048 0.020 0.000 0.945 175 H CB 0.530 30.307 29.762 0.026 0.000 1.994 175 H HN 0.740 nan 8.280 nan 0.000 0.638 176 G N 1.814 110.510 108.800 -0.174 0.000 2.793 176 G HA2 -0.271 3.690 3.960 0.002 0.000 0.197 176 G HA3 -0.271 3.690 3.960 0.002 0.000 0.197 176 G C -0.079 174.751 174.900 -0.117 0.000 2.112 176 G CA 0.051 45.087 45.100 -0.107 0.000 1.556 176 G HN 0.583 nan 8.290 nan 0.000 0.534 177 D N 1.032 121.359 120.400 -0.122 0.000 2.314 177 D HA 0.461 5.102 4.640 0.002 0.000 0.252 177 D C 1.328 177.581 176.300 -0.079 0.000 1.295 177 D CA 0.504 54.510 54.000 0.011 0.000 0.995 177 D CB -0.072 40.886 40.800 0.262 0.000 1.125 177 D HN 0.953 nan 8.370 nan 0.000 0.537 178 G N -1.398 107.329 108.800 -0.122 0.000 3.782 178 G HA2 0.286 4.247 3.960 0.002 0.000 0.288 178 G HA3 0.286 4.247 3.960 0.002 0.000 0.288 178 G C -1.009 173.382 174.900 -0.849 0.000 1.300 178 G CA -0.418 44.408 45.100 -0.458 0.000 1.261 178 G HN 0.346 nan 8.290 nan 0.000 0.591 179 Y N 0.611 120.849 120.300 -0.103 0.000 2.563 179 Y HA 0.295 4.846 4.550 0.002 0.000 0.351 179 Y C -2.313 173.557 175.900 -0.050 0.000 1.087 179 Y CA -2.624 55.442 58.100 -0.056 0.000 1.272 179 Y CB 1.839 40.248 38.460 -0.085 0.000 1.095 179 Y HN 0.076 nan 8.280 nan 0.000 0.620 180 P HA 0.148 nan 4.420 nan 0.000 0.274 180 P C -0.399 176.958 177.300 0.095 0.000 1.231 180 P CA -0.073 63.066 63.100 0.065 0.000 0.790 180 P CB 1.191 32.927 31.700 0.060 0.000 0.951 181 F N 1.238 121.349 119.950 0.268 0.000 2.378 181 F HA 0.134 4.662 4.527 0.002 0.000 0.319 181 F C 1.514 177.370 175.800 0.093 0.000 1.155 181 F CA 0.044 58.121 58.000 0.129 0.000 1.157 181 F CB 0.063 39.083 39.000 0.033 0.000 1.252 181 F HN 0.297 nan 8.300 nan 0.000 0.550 182 D N -0.556 120.015 120.400 0.286 0.000 2.738 182 D HA 0.384 5.025 4.640 0.002 0.000 0.246 182 D C 0.700 177.060 176.300 0.101 0.000 1.270 182 D CA 0.000 54.093 54.000 0.155 0.000 0.833 182 D CB -0.184 40.685 40.800 0.116 0.000 1.040 182 D HN 0.770 nan 8.370 nan 0.000 0.487 183 G N 0.946 109.809 108.800 0.105 0.000 2.752 183 G HA2 -0.318 3.643 3.960 0.002 0.000 0.234 183 G HA3 -0.318 3.643 3.960 0.002 0.000 0.234 183 G C -0.199 174.705 174.900 0.007 0.000 1.367 183 G CA -0.390 44.742 45.100 0.053 0.000 0.879 183 G HN 0.625 nan 8.290 nan 0.000 0.563 184 K N 0.728 121.122 120.400 -0.010 0.000 2.550 184 K HA 0.202 4.523 4.320 0.002 0.000 0.280 184 K C 0.716 177.301 176.600 -0.026 0.000 0.987 184 K CA 0.958 57.225 56.287 -0.033 0.000 1.048 184 K CB -0.089 32.394 32.500 -0.028 0.000 0.879 184 K HN 0.781 nan 8.250 nan 0.000 0.491 185 D N 1.073 121.452 120.400 -0.035 0.000 5.134 185 D HA -0.221 4.420 4.640 0.002 0.000 0.314 185 D C 0.627 176.892 176.300 -0.060 0.000 2.492 185 D CA 1.720 55.706 54.000 -0.024 0.000 1.177 185 D CB -0.920 39.897 40.800 0.028 0.000 1.155 185 D HN 0.993 nan 8.370 nan 0.000 1.318 186 G N -0.863 107.904 108.800 -0.055 0.000 2.509 186 G HA2 -0.179 3.782 3.960 0.002 0.000 0.256 186 G HA3 -0.179 3.782 3.960 0.002 0.000 0.256 186 G C -0.182 174.669 174.900 -0.082 0.000 1.152 186 G CA 0.213 45.289 45.100 -0.039 0.000 0.951 186 G HN 1.130 nan 8.290 nan 0.000 0.559 187 L N 1.997 123.204 121.223 -0.027 0.000 2.534 187 L HA 0.491 4.832 4.340 0.002 0.000 0.271 187 L C 1.611 178.414 176.870 -0.111 0.000 1.178 187 L CA 0.650 55.482 54.840 -0.015 0.000 0.907 187 L CB 0.418 42.546 42.059 0.114 0.000 1.164 187 L HN 0.529 nan 8.230 nan 0.000 0.482 188 L N 5.153 126.264 121.223 -0.187 0.000 2.249 188 L HA 0.389 4.731 4.340 0.002 0.000 0.207 188 L C 0.890 177.642 176.870 -0.196 0.000 1.090 188 L CA 0.639 55.323 54.840 -0.260 0.000 0.802 188 L CB -0.440 41.411 42.059 -0.345 0.000 0.947 188 L HN 0.846 nan 8.230 nan 0.000 0.453 189 A N -1.224 121.497 122.820 -0.165 0.000 2.483 189 A HA 0.588 4.909 4.320 0.002 0.000 0.294 189 A C -1.547 175.991 177.584 -0.077 0.000 1.077 189 A CA -0.576 51.307 52.037 -0.258 0.000 0.633 189 A CB 0.946 19.633 19.000 -0.521 0.000 1.318 189 A HN 0.353 nan 8.150 nan 0.000 0.455 190 H N -1.659 117.350 119.070 -0.102 0.000 3.042 190 H HA 0.844 5.401 4.556 0.002 0.000 0.346 190 H C -0.727 174.327 175.328 -0.458 0.000 1.294 190 H CA -0.577 55.317 56.048 -0.257 0.000 1.141 190 H CB 1.428 31.031 29.762 -0.264 0.000 1.872 190 H HN 1.732 nan 8.280 nan 0.000 0.541 191 A N 1.461 124.035 122.820 -0.410 0.000 2.564 191 A HA 0.721 5.042 4.320 0.002 0.000 0.288 191 A C -1.966 175.140 177.584 -0.795 0.000 1.164 191 A CA -0.816 50.946 52.037 -0.459 0.000 0.712 191 A CB 1.625 20.544 19.000 -0.135 0.000 1.303 191 A HN 0.411 nan 8.150 nan 0.000 0.418 192 F N -0.456 119.367 119.950 -0.213 0.000 2.561 192 F HA 0.619 5.147 4.527 0.001 0.000 0.321 192 F C -2.364 173.338 175.800 -0.163 0.000 1.065 192 F CA -2.319 55.542 58.000 -0.230 0.000 0.934 192 F CB 1.585 40.451 39.000 -0.222 0.000 1.215 192 F HN 0.208 nan 8.300 nan 0.000 0.471 193 P HA 0.151 nan 4.420 nan 0.000 0.270 193 P C -2.586 174.580 177.300 -0.222 0.000 1.223 193 P CA -0.946 62.080 63.100 -0.122 0.000 0.785 193 P CB 0.017 31.630 31.700 -0.143 0.000 0.923 194 P HA 0.205 nan 4.420 nan 0.000 0.266 194 P C 0.265 177.121 177.300 -0.739 0.000 1.186 194 P CA 1.137 63.586 63.100 -1.085 0.000 0.767 194 P CB 0.142 30.956 31.700 -1.476 0.000 0.820 195 G N 2.038 110.395 108.800 -0.738 0.000 2.356 195 G HA2 0.280 4.241 3.960 0.002 0.000 0.288 195 G HA3 0.280 4.241 3.960 0.002 0.000 0.288 195 G C -3.341 171.554 174.900 -0.009 0.000 1.302 195 G CA -0.771 44.165 45.100 -0.273 0.000 0.887 195 G HN 0.392 nan 8.290 nan 0.000 0.521 196 P HA 0.586 nan 4.420 nan 0.000 0.280 196 P C 1.040 178.359 177.300 0.032 0.000 1.272 196 P CA 1.209 64.350 63.100 0.069 0.000 0.819 196 P CB 1.418 33.140 31.700 0.037 0.000 1.122 197 G N 1.121 109.949 108.800 0.047 0.000 2.556 197 G HA2 -0.359 3.602 3.960 0.002 0.000 0.283 197 G HA3 -0.359 3.602 3.960 0.002 0.000 0.283 197 G C 0.907 175.800 174.900 -0.011 0.000 1.177 197 G CA 0.286 45.394 45.100 0.013 0.000 0.978 197 G HN 0.559 nan 8.290 nan 0.000 0.554 198 I N 1.766 122.266 120.570 -0.117 0.000 2.756 198 I HA -0.019 4.153 4.170 0.002 0.000 0.262 198 I C 0.938 176.854 176.117 -0.334 0.000 1.225 198 I CA 0.751 61.892 61.300 -0.265 0.000 1.472 198 I CB -0.325 37.381 38.000 -0.490 0.000 1.094 198 I HN 0.378 nan 8.210 nan 0.000 0.454 199 Q N 0.942 120.629 119.800 -0.189 0.000 2.286 199 Q HA 0.099 4.441 4.340 0.002 0.000 0.290 199 Q C 1.080 177.138 176.000 0.097 0.000 1.049 199 Q CA 1.114 56.873 55.803 -0.074 0.000 0.923 199 Q CB 0.495 29.180 28.738 -0.088 0.000 1.183 199 Q HN 0.589 nan 8.270 nan 0.000 0.383 200 G N 2.976 111.882 108.800 0.177 0.000 2.217 200 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 200 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 200 G C -0.098 175.002 174.900 0.334 0.000 0.990 200 G CA 0.093 45.395 45.100 0.337 0.000 0.627 200 G HN 0.575 nan 8.290 nan 0.000 0.522 201 D N 0.853 121.418 120.400 0.276 0.000 2.360 201 D HA 0.636 5.277 4.640 0.002 0.000 0.242 201 D C 0.544 176.947 176.300 0.173 0.000 1.184 201 D CA 1.062 55.202 54.000 0.233 0.000 0.930 201 D CB 1.289 42.194 40.800 0.174 0.000 1.161 201 D HN 0.998 nan 8.370 nan 0.000 0.447 202 A N 1.018 123.907 122.820 0.115 0.000 2.381 202 A HA 0.532 4.853 4.320 0.002 0.000 0.299 202 A C -1.236 176.386 177.584 0.064 0.000 1.049 202 A CA -0.637 51.390 52.037 -0.018 0.000 0.715 202 A CB 0.774 19.822 19.000 0.080 0.000 1.222 202 A HN 0.661 nan 8.150 nan 0.000 0.428 203 H N 0.514 119.533 119.070 -0.084 0.000 2.524 203 H HA 0.652 5.208 4.556 0.002 0.000 0.353 203 H C -1.579 173.506 175.328 -0.404 0.000 1.136 203 H CA -0.616 55.417 56.048 -0.025 0.000 1.193 203 H CB 2.035 31.959 29.762 0.271 0.000 1.558 203 H HN 0.554 nan 8.280 nan 0.000 0.515 204 F N 0.683 120.516 119.950 -0.195 0.000 2.507 204 F HA 0.113 4.641 4.527 0.003 0.000 0.325 204 F C 0.156 175.665 175.800 -0.485 0.000 1.116 204 F CA -1.039 56.708 58.000 -0.422 0.000 0.930 204 F CB 1.416 39.947 39.000 -0.780 0.000 1.146 204 F HN 0.503 nan 8.300 nan 0.000 0.447 205 D N 2.168 122.144 120.400 -0.708 0.000 2.338 205 D HA -0.005 4.636 4.640 0.002 0.000 0.255 205 D C 0.500 176.852 176.300 0.087 0.000 1.237 205 D CA 0.351 53.831 54.000 -0.866 0.000 0.883 205 D CB 0.653 40.827 40.800 -1.044 0.000 1.087 205 D HN 0.502 nan 8.370 nan 0.000 0.485 206 D N 2.317 122.838 120.400 0.202 0.000 2.349 206 D HA -0.055 4.586 4.640 0.002 0.000 0.224 206 D C 0.634 177.012 176.300 0.131 0.000 1.029 206 D CA 0.196 54.403 54.000 0.345 0.000 0.879 206 D CB 0.305 41.288 40.800 0.305 0.000 0.906 206 D HN 0.353 nan 8.370 nan 0.000 0.528 207 D N 0.070 120.490 120.400 0.033 0.000 2.355 207 D HA -0.027 4.615 4.640 0.002 0.000 0.218 207 D C 0.311 176.554 176.300 -0.094 0.000 1.004 207 D CA 0.445 54.439 54.000 -0.009 0.000 0.880 207 D CB 0.372 41.175 40.800 0.004 0.000 0.911 207 D HN 0.331 nan 8.370 nan 0.000 0.528 208 E N 0.544 120.625 120.200 -0.199 0.000 2.318 208 E HA 0.168 4.519 4.350 0.002 0.000 0.265 208 E C -0.062 176.231 176.600 -0.511 0.000 1.069 208 E CA -0.820 55.333 56.400 -0.412 0.000 0.893 208 E CB 1.754 30.977 29.700 -0.794 0.000 1.076 208 E HN -0.031 nan 8.360 nan 0.000 0.414 209 L N 2.535 123.496 121.223 -0.436 0.000 2.261 209 L HA 0.253 4.594 4.340 0.002 0.000 0.289 209 L C -1.315 175.319 176.870 -0.394 0.000 1.059 209 L CA -0.232 54.416 54.840 -0.319 0.000 0.816 209 L CB -0.013 41.917 42.059 -0.216 0.000 1.191 209 L HN 0.372 nan 8.230 nan 0.000 0.431 210 W N 4.735 126.051 121.300 0.028 0.000 2.365 210 W HA 0.641 5.302 4.660 0.002 0.000 0.316 210 W C 0.718 177.238 176.519 0.002 0.000 1.164 210 W CA -0.078 57.291 57.345 0.041 0.000 1.204 210 W CB 1.590 31.079 29.460 0.047 0.000 1.213 210 W HN 0.672 nan 8.180 nan 0.000 0.539 211 S N 1.831 117.700 115.700 0.281 0.000 2.929 211 S HA 0.798 5.269 4.470 0.002 0.000 0.311 211 S C -1.740 172.969 174.600 0.181 0.000 1.213 211 S CA -0.625 57.664 58.200 0.148 0.000 0.908 211 S CB 0.376 63.604 63.200 0.046 0.000 1.287 211 S HN 0.361 nan 8.310 nan 0.000 0.594 212 L N 0.799 122.097 121.223 0.125 0.000 2.466 212 L HA 0.678 5.019 4.340 0.002 0.000 0.258 212 L C 0.488 177.439 176.870 0.135 0.000 0.973 212 L CA -0.049 54.890 54.840 0.165 0.000 0.826 212 L CB 1.688 43.812 42.059 0.108 0.000 1.372 212 L HN 1.146 nan 8.230 nan 0.000 0.409 213 G N 1.944 110.900 108.800 0.260 0.000 2.598 213 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 213 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 213 G C -0.565 174.189 174.900 -0.244 0.000 1.302 213 G CA -0.432 44.798 45.100 0.216 0.000 0.903 213 G HN 0.567 nan 8.290 nan 0.000 0.575 214 K N 0.844 121.057 120.400 -0.310 0.000 2.326 214 K HA 0.556 4.877 4.320 0.002 0.000 0.275 214 K C 0.759 177.175 176.600 -0.306 0.000 1.018 214 K CA 1.083 57.071 56.287 -0.500 0.000 0.962 214 K CB 0.822 33.183 32.500 -0.232 0.000 0.953 214 K HN 2.100 nan 8.250 nan 0.000 0.475 392 G N -0.841 107.741 108.800 -0.363 0.000 2.746 392 G HA2 0.002 3.963 3.960 0.002 0.000 0.685 392 G HA3 0.002 3.963 3.960 0.002 0.000 0.685 392 G C -1.561 173.042 174.900 -0.496 0.000 1.350 392 G CA -0.607 44.239 45.100 -0.424 0.000 0.837 392 G HN 0.639 nan 8.290 nan 0.000 0.564 393 Y N 0.029 120.176 120.300 -0.255 0.000 2.361 393 Y HA 0.634 5.184 4.550 0.001 0.000 0.332 393 Y C 1.117 177.120 175.900 0.173 0.000 1.101 393 Y CA 0.020 57.988 58.100 -0.220 0.000 1.137 393 Y CB 2.089 40.188 38.460 -0.602 0.000 1.207 393 Y HN 0.730 nan 8.280 nan 0.000 0.463 394 S N 3.195 119.204 115.700 0.514 0.000 2.465 394 S HA 0.035 4.506 4.470 0.002 0.000 0.280 394 S C 1.011 175.927 174.600 0.528 0.000 1.232 394 S CA -0.611 57.910 58.200 0.535 0.000 1.066 394 S CB -0.006 63.573 63.200 0.633 0.000 0.929 394 S HN 0.717 nan 8.310 nan 0.000 0.494 395 L N 7.163 128.641 121.223 0.425 0.000 2.083 395 L HA 0.083 4.424 4.340 0.002 0.000 0.209 395 L C 1.722 178.641 176.870 0.082 0.000 1.083 395 L CA 1.907 56.815 54.840 0.113 0.000 0.752 395 L CB -0.961 41.023 42.059 -0.124 0.000 0.899 395 L HN 0.844 nan 8.230 nan 0.000 0.433 396 F N -0.170 119.796 119.950 0.028 0.000 2.069 396 F HA -0.228 4.301 4.527 0.003 0.000 0.298 396 F C 2.010 177.835 175.800 0.042 0.000 1.113 396 F CA 1.955 59.961 58.000 0.009 0.000 1.214 396 F CB -0.530 38.489 39.000 0.030 0.000 0.978 396 F HN 0.051 nan 8.300 nan 0.000 0.474 397 L N -0.612 120.545 121.223 -0.110 0.000 2.056 397 L HA -0.181 4.161 4.340 0.002 0.000 0.207 397 L C 2.394 179.238 176.870 -0.043 0.000 1.078 397 L CA 0.999 55.710 54.840 -0.216 0.000 0.749 397 L CB -0.843 41.248 42.059 0.055 0.000 0.901 397 L HN 0.040 nan 8.230 nan 0.000 0.433 398 V N 0.130 120.128 119.914 0.141 0.000 2.427 398 V HA -0.249 3.872 4.120 0.002 0.000 0.248 398 V C 2.754 178.871 176.094 0.039 0.000 1.051 398 V CA 1.704 64.101 62.300 0.163 0.000 1.048 398 V CB -0.810 31.189 31.823 0.292 0.000 0.666 398 V HN 0.460 nan 8.190 nan 0.000 0.456 399 A N 0.119 122.909 122.820 -0.049 0.000 1.902 399 A HA -0.107 4.214 4.320 0.002 0.000 0.217 399 A C 2.442 179.580 177.584 -0.743 0.000 1.181 399 A CA 1.994 53.790 52.037 -0.403 0.000 0.623 399 A CB -0.762 18.039 19.000 -0.331 0.000 0.818 399 A HN 0.560 nan 8.150 nan 0.000 0.443 400 A N -0.910 121.678 122.820 -0.387 0.000 1.908 400 A HA -0.209 4.112 4.320 0.002 0.000 0.218 400 A C 2.020 179.672 177.584 0.114 0.000 1.181 400 A CA 2.177 54.119 52.037 -0.158 0.000 0.627 400 A CB -0.863 17.908 19.000 -0.380 0.000 0.818 400 A HN 0.799 nan 8.150 nan 0.000 0.445 401 H N -0.851 118.181 119.070 -0.064 0.000 2.326 401 H HA -0.087 4.470 4.556 0.002 0.000 0.301 401 H C 2.225 177.519 175.328 -0.057 0.000 1.081 401 H CA 1.883 57.928 56.048 -0.004 0.000 1.334 401 H CB 0.022 29.783 29.762 -0.002 0.000 1.385 401 H HN 0.348 nan 8.280 nan 0.000 0.504 402 Q N -0.184 119.595 119.800 -0.035 0.000 2.084 402 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 402 Q C 2.105 178.105 176.000 -0.001 0.000 0.978 402 Q CA 1.070 56.821 55.803 -0.085 0.000 0.844 402 Q CB -0.483 28.053 28.738 -0.336 0.000 0.898 402 Q HN 0.498 nan 8.270 nan 0.000 0.426 403 F N 0.364 120.273 119.950 -0.070 0.000 2.293 403 F HA -0.001 4.526 4.527 0.001 0.000 0.300 403 F C 2.322 177.945 175.800 -0.295 0.000 1.086 403 F CA 0.721 58.642 58.000 -0.132 0.000 1.375 403 F CB -1.359 37.516 39.000 -0.208 0.000 1.045 403 F HN 0.121 nan 8.300 nan 0.000 0.516 404 G N -0.531 108.171 108.800 -0.164 0.000 2.421 404 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 404 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 404 G C 1.648 176.313 174.900 -0.391 0.000 1.171 404 G CA 0.890 45.664 45.100 -0.545 0.000 0.775 404 G HN 0.326 nan 8.290 nan 0.000 0.543 405 H N 0.837 119.780 119.070 -0.212 0.000 2.353 405 H HA 0.026 4.583 4.556 0.002 0.000 0.300 405 H C 2.930 178.197 175.328 -0.102 0.000 1.090 405 H CA 1.182 57.119 56.048 -0.184 0.000 1.327 405 H CB -0.590 29.045 29.762 -0.212 0.000 1.383 405 H HN 0.375 nan 8.280 nan 0.000 0.508 406 A N 0.770 123.663 122.820 0.122 0.000 2.125 406 A HA -0.061 4.260 4.320 0.002 0.000 0.219 406 A C 2.395 180.131 177.584 0.253 0.000 1.156 406 A CA 0.809 52.967 52.037 0.201 0.000 0.671 406 A CB -0.597 18.589 19.000 0.310 0.000 0.794 406 A HN 0.310 nan 8.150 nan 0.000 0.459 407 L N -2.363 118.926 121.223 0.110 0.000 2.585 407 L HA 0.266 4.607 4.340 0.002 0.000 0.226 407 L C 1.653 178.592 176.870 0.115 0.000 1.113 407 L CA 0.621 55.561 54.840 0.166 0.000 0.876 407 L CB 0.177 42.189 42.059 -0.079 0.000 1.072 407 L HN 0.544 nan 8.230 nan 0.000 0.468 408 G N -0.030 108.761 108.800 -0.015 0.000 2.211 408 G HA2 -0.191 3.770 3.960 0.002 0.000 0.201 408 G HA3 -0.191 3.770 3.960 0.002 0.000 0.201 408 G C 0.196 175.071 174.900 -0.041 0.000 0.997 408 G CA -0.573 44.499 45.100 -0.046 0.000 0.652 408 G HN 0.093 nan 8.290 nan 0.000 0.500 409 L N 1.875 123.055 121.223 -0.072 0.000 2.439 409 L HA 0.475 4.817 4.340 0.002 0.000 0.269 409 L C 0.776 177.621 176.870 -0.042 0.000 1.179 409 L CA -0.077 54.712 54.840 -0.085 0.000 0.828 409 L CB 0.455 42.413 42.059 -0.169 0.000 1.106 409 L HN 0.460 nan 8.230 nan 0.000 0.467 410 D N -1.121 119.266 120.400 -0.022 0.000 2.487 410 D HA 0.257 4.898 4.640 0.002 0.000 0.262 410 D C -0.387 175.960 176.300 0.079 0.000 1.130 410 D CA -0.638 53.372 54.000 0.016 0.000 1.038 410 D CB 0.346 41.142 40.800 -0.006 0.000 1.142 410 D HN 0.373 nan 8.370 nan 0.000 0.575 411 H N -1.020 118.111 119.070 0.101 0.000 2.707 411 H HA 0.317 4.874 4.556 0.002 0.000 0.359 411 H C -0.004 175.363 175.328 0.065 0.000 1.113 411 H CA -0.331 55.772 56.048 0.092 0.000 1.422 411 H CB 0.989 30.805 29.762 0.089 0.000 1.443 411 H HN 0.260 nan 8.280 nan 0.000 0.591 412 S N 0.354 116.185 115.700 0.218 0.000 2.713 412 S HA 0.122 4.594 4.470 0.002 0.000 0.283 412 S C 1.034 175.745 174.600 0.185 0.000 1.161 412 S CA -0.255 58.037 58.200 0.154 0.000 0.999 412 S CB 0.954 64.228 63.200 0.124 0.000 1.039 412 S HN 0.743 nan 8.310 nan 0.000 0.548 413 S N 0.746 116.521 115.700 0.126 0.000 2.539 413 S HA 0.217 4.688 4.470 0.002 0.000 0.221 413 S C -0.074 174.555 174.600 0.049 0.000 0.987 413 S CA -0.330 57.949 58.200 0.131 0.000 0.929 413 S CB -0.093 63.148 63.200 0.068 0.000 0.832 413 S HN 0.439 nan 8.310 nan 0.000 0.492 414 V N 4.020 123.912 119.914 -0.037 0.000 2.370 414 V HA 0.267 4.388 4.120 0.002 0.000 0.257 414 V C -1.642 174.196 176.094 -0.427 0.000 1.064 414 V CA -1.474 60.688 62.300 -0.230 0.000 0.975 414 V CB 0.468 32.081 31.823 -0.349 0.000 1.067 414 V HN 0.181 nan 8.190 nan 0.000 0.485 415 P HA -0.194 nan 4.420 nan 0.000 0.219 415 P C 1.228 178.009 177.300 -0.866 0.000 1.144 415 P CA 1.241 63.354 63.100 -1.645 0.000 0.806 415 P CB 0.232 31.333 31.700 -0.998 0.000 0.771 416 E N -1.603 118.313 120.200 -0.474 0.000 2.481 416 E HA 0.284 4.635 4.350 0.002 0.000 0.198 416 E C 0.414 176.899 176.600 -0.191 0.000 1.027 416 E CA -0.367 55.874 56.400 -0.265 0.000 0.900 416 E CB 0.030 29.631 29.700 -0.164 0.000 0.993 416 E HN -0.012 nan 8.360 nan 0.000 0.482 417 A N 1.227 123.905 122.820 -0.236 0.000 2.340 417 A HA 0.271 4.592 4.320 0.002 0.000 0.268 417 A C 0.855 178.469 177.584 0.051 0.000 1.100 417 A CA -0.595 51.383 52.037 -0.099 0.000 0.803 417 A CB 0.657 19.583 19.000 -0.123 0.000 1.043 417 A HN 0.326 nan 8.150 nan 0.000 0.488 418 L N 2.096 123.365 121.223 0.077 0.000 2.043 418 L HA -0.157 4.184 4.340 0.002 0.000 0.212 418 L C 1.779 178.811 176.870 0.270 0.000 1.075 418 L CA 2.021 56.928 54.840 0.111 0.000 0.752 418 L CB -0.359 41.729 42.059 0.049 0.000 0.891 418 L HN 0.675 nan 8.230 nan 0.000 0.432 419 M N -0.903 118.835 119.600 0.228 0.000 2.740 419 M HA -0.034 4.447 4.480 0.002 0.000 0.230 419 M C -0.089 176.398 176.300 0.310 0.000 1.100 419 M CA -0.089 55.345 55.300 0.224 0.000 1.047 419 M CB -1.873 30.780 32.600 0.088 0.000 1.652 419 M HN 0.214 nan 8.290 nan 0.000 0.528 420 Y N 3.956 124.316 120.300 0.099 0.000 2.526 420 Y HA 0.130 4.681 4.550 0.002 0.000 0.330 420 Y C -1.232 174.610 175.900 -0.096 0.000 1.156 420 Y CA -2.056 56.030 58.100 -0.024 0.000 1.419 420 Y CB 0.550 38.971 38.460 -0.065 0.000 1.250 420 Y HN 0.091 nan 8.280 nan 0.000 0.540 421 P HA -0.152 nan 4.420 nan 0.000 0.234 421 P C -0.503 176.453 177.300 -0.572 0.000 1.162 421 P CA 1.413 64.001 63.100 -0.854 0.000 0.759 421 P CB 0.103 31.216 31.700 -0.979 0.000 0.813 422 M N -1.057 118.201 119.600 -0.570 0.000 2.465 422 M HA 0.274 4.755 4.480 0.002 0.000 0.316 422 M C -0.409 175.864 176.300 -0.044 0.000 1.121 422 M CA -1.242 53.919 55.300 -0.233 0.000 0.934 422 M CB 2.210 34.711 32.600 -0.165 0.000 1.692 422 M HN -0.270 nan 8.290 nan 0.000 0.444 423 Y N 1.833 122.078 120.300 -0.093 0.000 2.497 423 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 423 Y C -0.123 175.825 175.900 0.080 0.000 1.199 423 Y CA 0.568 58.657 58.100 -0.018 0.000 1.425 423 Y CB 0.474 38.933 38.460 -0.002 0.000 1.291 423 Y HN 0.750 nan 8.280 nan 0.000 0.562 424 R N 5.862 125.880 120.500 -0.803 0.000 2.572 424 R HA 0.382 4.723 4.340 0.002 0.000 0.273 424 R C -2.021 173.906 176.300 -0.622 0.000 1.168 424 R CA -0.626 55.167 56.100 -0.513 0.000 1.021 424 R CB -0.134 30.060 30.300 -0.177 0.000 1.249 424 R HN 0.810 nan 8.270 nan 0.000 0.423 425 F N 1.982 121.628 119.950 -0.506 0.000 2.429 425 F HA 0.730 5.258 4.527 0.001 0.000 0.348 425 F C 0.632 176.363 175.800 -0.115 0.000 1.109 425 F CA 0.846 58.703 58.000 -0.238 0.000 1.232 425 F CB 1.837 40.826 39.000 -0.019 0.000 1.157 425 F HN 0.730 nan 8.300 nan 0.000 0.564 426 T N 4.580 118.432 114.554 -1.170 0.000 2.932 426 T HA 0.343 4.694 4.350 0.002 0.000 0.318 426 T C -1.087 173.122 174.700 -0.818 0.000 1.265 426 T CA -0.680 60.979 62.100 -0.734 0.000 1.036 426 T CB 1.129 69.786 68.868 -0.352 0.000 1.209 426 T HN 0.786 nan 8.240 nan 0.000 0.484 427 E N 0.925 120.908 120.200 -0.362 0.000 2.239 427 E HA 0.644 4.995 4.350 0.002 0.000 0.261 427 E C 0.598 177.139 176.600 -0.099 0.000 1.016 427 E CA -0.306 55.999 56.400 -0.158 0.000 0.882 427 E CB 1.272 30.979 29.700 0.011 0.000 1.190 427 E HN 1.167 nan 8.360 nan 0.000 0.415 428 G N 1.454 110.229 108.800 -0.041 0.000 2.750 428 G HA2 -0.187 3.774 3.960 0.002 0.000 0.228 428 G HA3 -0.187 3.774 3.960 0.002 0.000 0.228 428 G C -2.361 172.520 174.900 -0.031 0.000 1.367 428 G CA -0.822 44.260 45.100 -0.030 0.000 0.871 428 G HN 0.503 nan 8.290 nan 0.000 0.560 429 P HA 0.173 nan 4.420 nan 0.000 0.260 429 P C -1.888 175.372 177.300 -0.068 0.000 1.185 429 P CA -0.465 62.611 63.100 -0.040 0.000 0.763 429 P CB 0.554 32.225 31.700 -0.048 0.000 0.776 430 P HA 0.028 nan 4.420 nan 0.000 0.218 430 P C 0.491 177.704 177.300 -0.145 0.000 1.152 430 P CA 0.870 63.885 63.100 -0.142 0.000 0.826 430 P CB 0.174 31.744 31.700 -0.217 0.000 0.790 431 L N 0.390 121.506 121.223 -0.179 0.000 2.361 431 L HA 0.122 4.463 4.340 0.002 0.000 0.278 431 L C 0.965 177.804 176.870 -0.052 0.000 1.113 431 L CA -0.382 54.361 54.840 -0.162 0.000 0.849 431 L CB -0.079 41.822 42.059 -0.263 0.000 1.155 431 L HN 0.212 nan 8.230 nan 0.000 0.452 432 H N 4.090 123.117 119.070 -0.071 0.000 2.505 432 H HA 0.141 4.698 4.556 0.002 0.000 0.351 432 H C 0.498 175.819 175.328 -0.013 0.000 1.151 432 H CA -0.296 55.728 56.048 -0.040 0.000 1.339 432 H CB 1.393 31.137 29.762 -0.031 0.000 1.483 432 H HN 0.560 nan 8.280 nan 0.000 0.558 433 K N 1.727 121.885 120.400 -0.404 0.000 2.286 433 K HA -0.207 4.114 4.320 0.002 0.000 0.203 433 K C 1.269 177.966 176.600 0.162 0.000 1.045 433 K CA 1.914 58.133 56.287 -0.113 0.000 0.935 433 K CB 0.069 32.437 32.500 -0.219 0.000 0.737 433 K HN 0.588 nan 8.250 nan 0.000 0.460 434 D N 0.981 121.678 120.400 0.496 0.000 2.149 434 D HA -0.137 4.504 4.640 0.002 0.000 0.201 434 D C 1.407 177.828 176.300 0.202 0.000 0.972 434 D CA 1.095 55.263 54.000 0.280 0.000 0.835 434 D CB 0.215 41.114 40.800 0.164 0.000 0.966 434 D HN 0.081 nan 8.370 nan 0.000 0.476 435 D N -0.099 120.435 120.400 0.223 0.000 2.097 435 D HA -0.118 4.523 4.640 0.002 0.000 0.197 435 D C 2.333 178.792 176.300 0.265 0.000 0.984 435 D CA 0.757 54.901 54.000 0.239 0.000 0.826 435 D CB -0.229 40.689 40.800 0.197 0.000 0.973 435 D HN 0.185 nan 8.370 nan 0.000 0.460 436 V N 2.183 122.206 119.914 0.181 0.000 2.343 436 V HA -0.220 3.901 4.120 0.002 0.000 0.247 436 V C 2.125 178.324 176.094 0.175 0.000 1.051 436 V CA 1.428 63.829 62.300 0.169 0.000 1.036 436 V CB -0.493 31.381 31.823 0.085 0.000 0.654 436 V HN 0.156 nan 8.190 nan 0.000 0.451 437 N N 0.896 119.685 118.700 0.149 0.000 2.142 437 N HA -0.100 4.641 4.740 0.002 0.000 0.186 437 N C 1.957 177.566 175.510 0.164 0.000 1.023 437 N CA 1.637 54.771 53.050 0.139 0.000 0.852 437 N CB -0.601 37.953 38.487 0.111 0.000 0.998 437 N HN 0.531 nan 8.380 nan 0.000 0.424 438 G N 1.226 110.120 108.800 0.157 0.000 2.418 438 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 438 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 438 G C 1.597 176.608 174.900 0.185 0.000 1.158 438 G CA 0.382 45.563 45.100 0.134 0.000 0.771 438 G HN 0.243 nan 8.290 nan 0.000 0.545 439 I N 0.329 121.044 120.570 0.242 0.000 2.286 439 I HA 0.070 4.241 4.170 0.002 0.000 0.245 439 I C 2.724 179.016 176.117 0.292 0.000 1.104 439 I CA 0.779 62.247 61.300 0.280 0.000 1.397 439 I CB -0.203 38.016 38.000 0.365 0.000 1.072 439 I HN 0.014 nan 8.210 nan 0.000 0.417 440 R N -0.719 119.926 120.500 0.241 0.000 2.152 440 R HA -0.201 4.140 4.340 0.002 0.000 0.232 440 R C 2.358 178.750 176.300 0.154 0.000 1.117 440 R CA 1.197 57.410 56.100 0.188 0.000 0.981 440 R CB -0.639 29.750 30.300 0.148 0.000 0.870 440 R HN 0.543 nan 8.270 nan 0.000 0.451 441 H N 0.863 119.978 119.070 0.073 0.000 2.423 441 H HA -0.040 4.517 4.556 0.002 0.000 0.297 441 H C 1.757 177.072 175.328 -0.023 0.000 1.075 441 H CA 1.280 57.345 56.048 0.028 0.000 1.342 441 H CB 0.205 29.982 29.762 0.025 0.000 1.395 441 H HN 0.172 nan 8.280 nan 0.000 0.530 442 L N -0.592 120.679 121.223 0.079 0.000 2.127 442 L HA -0.011 4.330 4.340 0.002 0.000 0.203 442 L C 0.629 177.234 176.870 -0.442 0.000 1.080 442 L CA 0.465 55.185 54.840 -0.199 0.000 0.768 442 L CB -0.134 41.759 42.059 -0.277 0.000 0.924 442 L HN 0.107 nan 8.230 nan 0.000 0.444 443 Y N 0.000 120.316 120.300 0.027 0.000 2.660 443 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 443 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 443 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758