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 2ovz_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 0.000 176.762 176.870 -0.180 0.000 1.165 114 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 114 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 115 K N 1.961 122.246 120.400 -0.192 0.000 2.571 115 K HA 0.476 4.796 4.320 -0.000 0.000 0.289 115 K C -1.651 174.871 176.600 -0.130 0.000 1.028 115 K CA -1.131 55.037 56.287 -0.198 0.000 0.895 115 K CB 0.843 33.164 32.500 -0.298 0.000 1.534 115 K HN 0.300 nan 8.250 nan 0.000 0.421 116 W N 1.159 122.581 121.300 0.203 0.000 2.170 116 W HA 0.221 4.881 4.660 -0.000 0.000 0.336 116 W C 0.975 177.654 176.519 0.267 0.000 1.283 116 W CA -0.049 57.365 57.345 0.116 0.000 1.224 116 W CB 0.360 29.777 29.460 -0.072 0.000 1.132 116 W HN 0.612 nan 8.180 nan 0.000 0.571 117 H N 0.716 120.025 119.070 0.400 0.000 2.529 117 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 117 H C 0.068 175.552 175.328 0.260 0.000 1.004 117 H CA -0.173 56.030 56.048 0.259 0.000 1.167 117 H CB 0.049 29.929 29.762 0.197 0.000 1.445 117 H HN 0.304 nan 8.280 nan 0.000 0.554 118 H N -2.413 116.842 119.070 0.309 0.000 2.928 118 H HA 0.193 4.749 4.556 -0.000 0.000 0.371 118 H C -0.386 175.057 175.328 0.191 0.000 1.186 118 H CA -0.755 55.364 56.048 0.117 0.000 1.134 118 H CB 0.954 30.744 29.762 0.046 0.000 1.824 118 H HN 0.215 nan 8.280 nan 0.000 0.554 119 H N 0.198 119.261 119.070 -0.012 0.000 2.582 119 H HA -0.011 4.545 4.556 -0.000 0.000 0.269 119 H C 0.171 175.338 175.328 -0.269 0.000 0.962 119 H CA 0.081 56.028 56.048 -0.167 0.000 1.230 119 H CB 0.622 30.337 29.762 -0.079 0.000 1.445 119 H HN 0.534 nan 8.280 nan 0.000 0.528 120 N N 2.348 121.057 118.700 0.016 0.000 2.968 120 N HA 0.062 4.802 4.740 -0.000 0.000 0.271 120 N C -0.508 174.948 175.510 -0.090 0.000 1.174 120 N CA 0.051 53.055 53.050 -0.076 0.000 1.096 120 N CB -0.308 38.165 38.487 -0.024 0.000 1.403 120 N HN 0.257 nan 8.380 nan 0.000 0.522 121 I N 0.968 121.311 120.570 -0.379 0.000 2.696 121 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 121 I C 0.911 176.882 176.117 -0.244 0.000 1.129 121 I CA -0.162 60.889 61.300 -0.415 0.000 1.410 121 I CB 0.753 38.345 38.000 -0.680 0.000 1.399 121 I HN 0.407 nan 8.210 nan 0.000 0.579 122 T N 2.704 117.145 114.554 -0.188 0.000 2.887 122 T HA 0.677 5.026 4.350 -0.000 0.000 0.288 122 T C -0.831 173.834 174.700 -0.057 0.000 1.021 122 T CA -0.725 61.295 62.100 -0.133 0.000 1.000 122 T CB 1.657 70.434 68.868 -0.153 0.000 1.034 122 T HN 0.520 nan 8.240 nan 0.000 0.467 123 Y N -0.538 119.644 120.300 -0.197 0.000 2.553 123 Y HA 0.836 5.386 4.550 -0.000 0.000 0.347 123 Y C -1.865 174.045 175.900 0.017 0.000 1.019 123 Y CA -2.137 55.894 58.100 -0.115 0.000 1.032 123 Y CB 1.488 39.802 38.460 -0.243 0.000 1.284 123 Y HN 0.939 nan 8.280 nan 0.000 0.466 124 W N 5.487 126.755 121.300 -0.054 0.000 2.715 124 W HA 0.626 5.286 4.660 -0.000 0.000 0.331 124 W C -2.122 174.387 176.519 -0.015 0.000 1.031 124 W CA -2.231 55.022 57.345 -0.154 0.000 1.237 124 W CB 1.449 30.846 29.460 -0.106 0.000 1.378 124 W HN 0.517 nan 8.180 nan 0.000 0.454 125 I N 6.569 127.145 120.570 0.011 0.000 2.278 125 I HA 0.024 4.193 4.170 -0.000 0.000 0.296 125 I C 1.504 177.323 176.117 -0.497 0.000 1.121 125 I CA 0.175 61.370 61.300 -0.175 0.000 1.267 125 I CB 0.486 38.497 38.000 0.018 0.000 1.447 125 I HN 0.692 nan 8.210 nan 0.000 0.509 126 Q N 5.093 124.382 119.800 -0.851 0.000 2.050 126 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 126 Q C 0.487 176.295 176.000 -0.320 0.000 0.980 126 Q CA 1.493 56.718 55.803 -0.963 0.000 0.840 126 Q CB 0.445 28.597 28.738 -0.978 0.000 0.898 126 Q HN 0.866 nan 8.270 nan 0.000 0.424 127 N N -2.932 115.632 118.700 -0.227 0.000 3.316 127 N HA 0.198 4.938 4.740 -0.000 0.000 0.300 127 N C -1.554 173.870 175.510 -0.143 0.000 1.567 127 N CA -0.587 52.447 53.050 -0.027 0.000 0.821 127 N CB 0.450 38.988 38.487 0.085 0.000 1.748 127 N HN -0.027 nan 8.380 nan 0.000 0.603 128 Y N -1.388 118.958 120.300 0.076 0.000 2.698 128 Y HA 0.643 5.193 4.550 -0.000 0.000 0.332 128 Y C 0.237 175.768 175.900 -0.615 0.000 1.119 128 Y CA -0.951 57.013 58.100 -0.227 0.000 1.109 128 Y CB 1.656 40.031 38.460 -0.140 0.000 1.308 128 Y HN 0.629 nan 8.280 nan 0.000 0.499 129 S N -0.311 114.872 115.700 -0.862 0.000 2.549 129 S HA 0.282 4.752 4.470 -0.000 0.000 0.297 129 S C 0.214 174.676 174.600 -0.230 0.000 1.115 129 S CA -0.550 57.277 58.200 -0.622 0.000 1.059 129 S CB 0.925 63.645 63.200 -0.801 0.000 1.046 129 S HN 0.742 nan 8.310 nan 0.000 0.506 130 E N 1.762 121.902 120.200 -0.101 0.000 2.482 130 E HA -0.060 4.289 4.350 -0.000 0.000 0.196 130 E C 0.293 176.870 176.600 -0.037 0.000 1.047 130 E CA 0.370 56.738 56.400 -0.052 0.000 0.869 130 E CB 0.084 29.772 29.700 -0.020 0.000 0.836 130 E HN 0.617 nan 8.360 nan 0.000 0.520 131 D N 0.216 120.603 120.400 -0.022 0.000 2.269 131 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 131 D C 0.438 176.737 176.300 -0.001 0.000 0.963 131 D CA 0.863 54.871 54.000 0.014 0.000 0.864 131 D CB 0.440 41.295 40.800 0.093 0.000 0.936 131 D HN 0.122 nan 8.370 nan 0.000 0.505 132 L N -0.197 121.003 121.223 -0.038 0.000 2.434 132 L HA 0.378 4.717 4.340 -0.000 0.000 0.260 132 L C -2.576 174.253 176.870 -0.068 0.000 0.983 132 L CA -2.142 52.672 54.840 -0.044 0.000 0.820 132 L CB 2.722 44.757 42.059 -0.041 0.000 1.361 132 L HN -0.381 nan 8.230 nan 0.000 0.410 133 P HA 0.177 nan 4.420 nan 0.000 0.271 133 P C 0.055 177.292 177.300 -0.106 0.000 1.218 133 P CA -0.549 62.500 63.100 -0.085 0.000 0.780 133 P CB 0.600 32.263 31.700 -0.061 0.000 0.901 134 R N 2.527 122.903 120.500 -0.207 0.000 2.113 134 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 134 R C 1.966 178.231 176.300 -0.058 0.000 1.142 134 R CA 2.204 58.106 56.100 -0.329 0.000 0.953 134 R CB -2.074 27.919 30.300 -0.512 0.000 0.860 134 R HN 0.561 nan 8.270 nan 0.000 0.438 135 A N 0.744 123.540 122.820 -0.041 0.000 1.940 135 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 135 A C 2.576 180.174 177.584 0.024 0.000 1.176 135 A CA 1.776 53.823 52.037 0.017 0.000 0.631 135 A CB -0.542 18.460 19.000 0.003 0.000 0.814 135 A HN 0.130 nan 8.150 nan 0.000 0.446 136 V N 0.563 120.471 119.914 -0.009 0.000 2.358 136 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 136 V C 2.442 178.502 176.094 -0.057 0.000 1.047 136 V CA 1.630 63.912 62.300 -0.030 0.000 1.035 136 V CB -0.636 31.163 31.823 -0.041 0.000 0.658 136 V HN 0.511 nan 8.190 nan 0.000 0.452 137 I N 0.399 120.943 120.570 -0.042 0.000 2.142 137 I HA -0.203 3.966 4.170 -0.000 0.000 0.240 137 I C 2.348 178.404 176.117 -0.101 0.000 1.078 137 I CA 1.716 62.925 61.300 -0.152 0.000 1.343 137 I CB -1.392 36.672 38.000 0.107 0.000 1.046 137 I HN 0.336 nan 8.210 nan 0.000 0.405 138 D N 0.715 121.235 120.400 0.199 0.000 2.123 138 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 138 D C 1.872 178.317 176.300 0.242 0.000 0.992 138 D CA 1.692 55.887 54.000 0.326 0.000 0.833 138 D CB -0.370 40.630 40.800 0.333 0.000 0.954 138 D HN 0.418 nan 8.370 nan 0.000 0.455 139 D N 0.050 120.524 120.400 0.122 0.000 2.144 139 D HA -0.041 4.598 4.640 -0.000 0.000 0.200 139 D C 1.945 178.276 176.300 0.052 0.000 0.978 139 D CA 1.389 55.442 54.000 0.089 0.000 0.833 139 D CB 0.005 40.823 40.800 0.030 0.000 0.961 139 D HN 0.089 nan 8.370 nan 0.000 0.470 140 A N -0.394 122.399 122.820 -0.045 0.000 1.877 140 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 140 A C 1.930 179.578 177.584 0.108 0.000 1.186 140 A CA 1.104 53.104 52.037 -0.061 0.000 0.620 140 A CB -1.020 17.835 19.000 -0.243 0.000 0.822 140 A HN 0.301 nan 8.150 nan 0.000 0.443 141 F N 0.122 120.150 119.950 0.130 0.000 2.146 141 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 141 F C 2.812 178.718 175.800 0.176 0.000 1.096 141 F CA 0.310 58.398 58.000 0.146 0.000 1.275 141 F CB -1.074 38.034 39.000 0.181 0.000 1.008 141 F HN 0.259 nan 8.300 nan 0.000 0.480 142 A N 0.324 123.397 122.820 0.420 0.000 1.877 142 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 142 A C 2.374 180.139 177.584 0.301 0.000 1.186 142 A CA 1.625 53.886 52.037 0.374 0.000 0.620 142 A CB -0.691 18.506 19.000 0.328 0.000 0.822 142 A HN 0.303 nan 8.150 nan 0.000 0.443 143 R N -0.654 119.988 120.500 0.238 0.000 2.115 143 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 143 R C 2.427 178.956 176.300 0.381 0.000 1.111 143 R CA 1.032 57.260 56.100 0.212 0.000 0.976 143 R CB -0.405 29.888 30.300 -0.012 0.000 0.870 143 R HN 0.528 nan 8.270 nan 0.000 0.445 144 A N 0.616 123.691 122.820 0.425 0.000 1.898 144 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 144 A C 1.782 179.456 177.584 0.151 0.000 1.181 144 A CA 1.109 53.290 52.037 0.240 0.000 0.620 144 A CB -0.477 18.575 19.000 0.087 0.000 0.819 144 A HN 0.164 nan 8.150 nan 0.000 0.442 145 F N 0.236 120.277 119.950 0.150 0.000 2.146 145 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 145 F C 2.784 178.566 175.800 -0.029 0.000 1.096 145 F CA 0.626 58.471 58.000 -0.258 0.000 1.275 145 F CB -0.737 37.820 39.000 -0.739 0.000 1.008 145 F HN 0.251 nan 8.300 nan 0.000 0.480 146 A N 0.165 123.149 122.820 0.274 0.000 1.978 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 146 A C 2.275 179.955 177.584 0.161 0.000 1.170 146 A CA 1.443 53.623 52.037 0.238 0.000 0.636 146 A CB -1.120 17.993 19.000 0.189 0.000 0.810 146 A HN 0.413 nan 8.150 nan 0.000 0.448 147 L N -2.663 118.591 121.223 0.051 0.000 2.046 147 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 147 L C 2.599 179.383 176.870 -0.144 0.000 1.077 147 L CA 1.535 56.288 54.840 -0.146 0.000 0.747 147 L CB -0.545 41.264 42.059 -0.418 0.000 0.896 147 L HN 0.648 nan 8.230 nan 0.000 0.432 148 W N -0.306 121.082 121.300 0.147 0.000 2.453 148 W HA -0.122 4.538 4.660 -0.000 0.000 0.289 148 W C 2.950 179.608 176.519 0.232 0.000 1.215 148 W CA 0.800 58.254 57.345 0.183 0.000 1.297 148 W CB -0.412 29.175 29.460 0.211 0.000 1.113 148 W HN 0.145 nan 8.180 nan 0.000 0.551 149 S N 0.304 116.335 115.700 0.551 0.000 2.481 149 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 149 S C 1.772 176.494 174.600 0.204 0.000 0.996 149 S CA 0.838 59.256 58.200 0.364 0.000 0.942 149 S CB -0.501 62.934 63.200 0.393 0.000 0.768 149 S HN 0.130 nan 8.310 nan 0.000 0.520 150 A N 1.389 124.318 122.820 0.182 0.000 2.066 150 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 150 A C 1.969 179.611 177.584 0.096 0.000 1.157 150 A CA 1.134 53.237 52.037 0.111 0.000 0.670 150 A CB -0.507 18.539 19.000 0.076 0.000 0.804 150 A HN 1.191 nan 8.150 nan 0.000 0.453 151 V N -2.853 117.138 119.914 0.129 0.000 3.176 151 V HA 0.369 4.489 4.120 -0.000 0.000 0.332 151 V C 0.211 176.385 176.094 0.134 0.000 1.414 151 V CA 0.530 62.903 62.300 0.121 0.000 1.133 151 V CB -1.019 30.881 31.823 0.129 0.000 1.088 151 V HN 0.553 nan 8.190 nan 0.000 0.473 152 T N -3.445 111.179 114.554 0.115 0.000 2.816 152 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 152 T C -2.667 172.018 174.700 -0.025 0.000 1.230 152 T CA -0.705 61.430 62.100 0.058 0.000 1.007 152 T CB 1.745 70.647 68.868 0.056 0.000 1.289 152 T HN -0.009 nan 8.240 nan 0.000 0.508 153 P HA 0.263 nan 4.420 nan 0.000 0.249 153 P C 0.231 177.366 177.300 -0.275 0.000 1.229 153 P CA -0.192 62.812 63.100 -0.160 0.000 0.788 153 P CB 0.050 31.657 31.700 -0.155 0.000 1.072 154 L N 0.765 121.776 121.223 -0.354 0.000 2.439 154 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 154 L C 1.111 177.719 176.870 -0.436 0.000 1.179 154 L CA 0.271 54.820 54.840 -0.485 0.000 0.828 154 L CB 0.447 42.142 42.059 -0.607 0.000 1.106 154 L HN 0.037 nan 8.230 nan 0.000 0.467 155 T N -1.201 112.995 114.554 -0.597 0.000 2.916 155 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 155 T C -0.801 173.402 174.700 -0.827 0.000 1.055 155 T CA -0.667 61.163 62.100 -0.451 0.000 1.009 155 T CB 1.595 70.347 68.868 -0.194 0.000 1.118 155 T HN 0.170 nan 8.240 nan 0.000 0.497 156 F N 0.578 120.459 119.950 -0.115 0.000 2.536 156 F HA 0.548 5.075 4.527 -0.000 0.000 0.322 156 F C 0.261 176.029 175.800 -0.054 0.000 1.144 156 F CA -0.655 57.216 58.000 -0.215 0.000 0.924 156 F CB 2.552 41.240 39.000 -0.519 0.000 1.181 156 F HN 0.622 nan 8.300 nan 0.000 0.438 157 T N 3.091 117.669 114.554 0.040 0.000 2.792 157 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 157 T C -0.252 174.260 174.700 -0.314 0.000 0.990 157 T CA -0.760 61.309 62.100 -0.051 0.000 0.960 157 T CB 1.420 70.236 68.868 -0.086 0.000 0.939 157 T HN 0.505 nan 8.240 nan 0.000 0.439 158 R N 2.871 123.075 120.500 -0.495 0.000 2.347 158 R HA 0.500 4.840 4.340 -0.000 0.000 0.304 158 R C -0.164 175.771 176.300 -0.609 0.000 1.072 158 R CA -0.276 55.221 56.100 -1.006 0.000 0.980 158 R CB 0.142 30.008 30.300 -0.722 0.000 0.986 158 R HN 0.568 nan 8.270 nan 0.000 0.448 159 V N 2.279 121.792 119.914 -0.667 0.000 3.164 159 V HA 0.517 4.637 4.120 -0.000 0.000 0.313 159 V C -1.015 174.638 176.094 -0.736 0.000 1.188 159 V CA -0.846 61.177 62.300 -0.463 0.000 1.058 159 V CB 1.694 33.346 31.823 -0.284 0.000 1.110 159 V HN 0.804 nan 8.190 nan 0.000 0.453 160 Y N 0.820 120.877 120.300 -0.404 0.000 2.666 160 Y HA 0.684 5.234 4.550 -0.000 0.000 0.264 160 Y C 0.637 175.726 175.900 -1.351 0.000 1.054 160 Y CA 0.227 57.885 58.100 -0.736 0.000 1.121 160 Y CB 0.624 38.930 38.460 -0.257 0.000 1.190 160 Y HN 0.952 nan 8.280 nan 0.000 0.587 161 S N -1.040 113.845 115.700 -1.358 0.000 2.638 161 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 161 S C 0.632 174.749 174.600 -0.804 0.000 1.157 161 S CA -1.168 56.318 58.200 -1.191 0.000 0.826 161 S CB 1.463 64.362 63.200 -0.501 0.000 1.139 161 S HN 0.420 nan 8.310 nan 0.000 0.474 162 R N 0.067 120.347 120.500 -0.366 0.000 2.341 162 R HA 0.009 4.348 4.340 -0.000 0.000 0.213 162 R C -0.040 176.284 176.300 0.039 0.000 1.082 162 R CA 1.311 57.465 56.100 0.091 0.000 1.017 162 R CB -0.787 29.596 30.300 0.138 0.000 0.860 162 R HN 0.579 nan 8.270 nan 0.000 0.473 163 D N 1.729 122.085 120.400 -0.073 0.000 2.348 163 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 163 D C 0.635 176.908 176.300 -0.046 0.000 0.970 163 D CA 0.859 54.823 54.000 -0.060 0.000 0.889 163 D CB 0.029 40.768 40.800 -0.102 0.000 0.912 163 D HN 0.428 nan 8.370 nan 0.000 0.524 164 A N 1.260 124.069 122.820 -0.018 0.000 2.483 164 A HA -0.027 4.292 4.320 -0.000 0.000 0.238 164 A C 1.086 178.685 177.584 0.026 0.000 1.070 164 A CA -0.047 51.992 52.037 0.004 0.000 0.770 164 A CB 0.526 19.592 19.000 0.110 0.000 1.008 164 A HN -0.090 nan 8.150 nan 0.000 0.497 165 D N 0.666 121.022 120.400 -0.073 0.000 2.103 165 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 165 D C 0.329 176.668 176.300 0.065 0.000 0.978 165 D CA 1.530 55.430 54.000 -0.167 0.000 0.829 165 D CB -0.013 40.345 40.800 -0.737 0.000 0.981 165 D HN 0.556 nan 8.370 nan 0.000 0.464 166 I N 1.845 122.464 120.570 0.082 0.000 2.371 166 I HA 0.130 4.300 4.170 -0.000 0.000 0.282 166 I C -0.569 175.686 176.117 0.230 0.000 1.031 166 I CA -0.559 60.865 61.300 0.207 0.000 1.180 166 I CB 2.160 40.278 38.000 0.196 0.000 1.336 166 I HN -0.365 nan 8.210 nan 0.000 0.467 167 V N 6.923 126.981 119.914 0.239 0.000 2.406 167 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 167 V C 0.389 176.573 176.094 0.151 0.000 1.043 167 V CA -0.428 61.995 62.300 0.204 0.000 0.915 167 V CB 1.282 33.235 31.823 0.217 0.000 0.988 167 V HN 0.401 nan 8.190 nan 0.000 0.466 168 I N 5.235 125.819 120.570 0.023 0.000 2.353 168 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 168 I C -0.013 176.035 176.117 -0.116 0.000 0.992 168 I CA -0.002 61.283 61.300 -0.024 0.000 1.268 168 I CB 1.173 39.016 38.000 -0.261 0.000 1.387 168 I HN 0.742 nan 8.210 nan 0.000 0.478 169 Q N 5.079 124.871 119.800 -0.012 0.000 2.340 169 Q HA 0.504 4.843 4.340 -0.000 0.000 0.276 169 Q C -2.025 173.934 176.000 -0.067 0.000 1.048 169 Q CA -0.548 55.208 55.803 -0.079 0.000 0.832 169 Q CB 2.470 31.103 28.738 -0.175 0.000 1.373 169 Q HN 0.403 nan 8.270 nan 0.000 0.409 170 F N 0.674 120.640 119.950 0.027 0.000 2.422 170 F HA 0.828 5.355 4.527 -0.000 0.000 0.333 170 F C 0.843 176.673 175.800 0.049 0.000 1.095 170 F CA 0.110 58.157 58.000 0.079 0.000 1.038 170 F CB 2.287 41.318 39.000 0.052 0.000 1.156 170 F HN 0.605 nan 8.300 nan 0.000 0.483 171 G N 0.621 109.567 108.800 0.243 0.000 2.660 171 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 171 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 171 G C -2.052 173.011 174.900 0.273 0.000 1.432 171 G CA -0.816 44.394 45.100 0.184 0.000 0.807 171 G HN 0.775 nan 8.290 nan 0.000 0.485 172 V N -2.525 117.570 119.914 0.301 0.000 2.789 172 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 172 V C 0.990 177.297 176.094 0.355 0.000 1.073 172 V CA 0.554 63.040 62.300 0.310 0.000 0.921 172 V CB 0.546 32.483 31.823 0.191 0.000 1.009 172 V HN 2.941 nan 8.190 nan 0.000 0.426 173 A N 3.528 126.571 122.820 0.371 0.000 5.318 173 A HA -0.246 4.074 4.320 -0.000 0.000 0.329 173 A C 0.426 178.186 177.584 0.294 0.000 1.789 173 A CA 1.769 53.977 52.037 0.285 0.000 0.711 173 A CB -2.198 16.907 19.000 0.174 0.000 1.398 173 A HN 1.430 nan 8.150 nan 0.000 0.392 174 E N 1.406 121.700 120.200 0.157 0.000 2.217 174 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 174 E C 0.057 176.712 176.600 0.092 0.000 1.068 174 E CA 0.797 57.221 56.400 0.040 0.000 0.882 174 E CB 0.204 29.910 29.700 0.010 0.000 1.039 174 E HN 0.818 nan 8.360 nan 0.000 0.418 175 H N 1.680 120.774 119.070 0.040 0.000 2.637 175 H HA 0.540 5.096 4.556 -0.000 0.000 0.245 175 H C 0.873 176.212 175.328 0.018 0.000 1.190 175 H CA -0.300 55.772 56.048 0.039 0.000 0.934 175 H CB 0.429 30.224 29.762 0.055 0.000 1.950 175 H HN 0.626 nan 8.280 nan 0.000 0.614 176 G N 1.133 109.866 108.800 -0.111 0.000 2.992 176 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.229 176 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.229 176 G C -0.240 174.603 174.900 -0.094 0.000 1.969 176 G CA -0.199 44.866 45.100 -0.058 0.000 1.603 176 G HN 0.708 nan 8.290 nan 0.000 0.573 177 D N 1.709 122.073 120.400 -0.060 0.000 2.341 177 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 177 D C 1.365 177.582 176.300 -0.138 0.000 1.265 177 D CA 0.667 54.670 54.000 0.006 0.000 0.888 177 D CB 0.137 41.104 40.800 0.278 0.000 1.192 177 D HN 1.062 nan 8.370 nan 0.000 0.462 178 G N -0.535 108.110 108.800 -0.259 0.000 3.340 178 G HA2 0.094 4.054 3.960 -0.000 0.000 0.240 178 G HA3 0.094 4.054 3.960 -0.000 0.000 0.240 178 G C -0.632 173.836 174.900 -0.720 0.000 1.327 178 G CA -0.302 44.509 45.100 -0.482 0.000 1.170 178 G HN 0.443 nan 8.290 nan 0.000 0.520 179 Y N -0.229 120.008 120.300 -0.106 0.000 2.705 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.355 179 Y C -2.387 173.450 175.900 -0.105 0.000 1.039 179 Y CA -2.575 55.478 58.100 -0.077 0.000 1.233 179 Y CB 1.519 39.919 38.460 -0.100 0.000 1.103 179 Y HN 0.003 nan 8.280 nan 0.000 0.624 180 P HA 0.020 nan 4.420 nan 0.000 0.269 180 P C -0.267 177.097 177.300 0.107 0.000 1.209 180 P CA 0.075 63.174 63.100 -0.002 0.000 0.776 180 P CB 0.697 32.412 31.700 0.026 0.000 0.876 181 F N 1.453 121.581 119.950 0.297 0.000 2.399 181 F HA 0.119 4.646 4.527 -0.000 0.000 0.313 181 F C 1.679 177.542 175.800 0.105 0.000 1.202 181 F CA 0.085 58.184 58.000 0.165 0.000 1.192 181 F CB 0.149 39.204 39.000 0.092 0.000 1.256 181 F HN 0.357 nan 8.300 nan 0.000 0.558 182 D N -0.775 119.808 120.400 0.305 0.000 2.388 182 D HA 0.325 4.965 4.640 -0.000 0.000 0.221 182 D C 0.893 177.251 176.300 0.097 0.000 1.133 182 D CA 0.402 54.496 54.000 0.157 0.000 0.831 182 D CB -0.210 40.657 40.800 0.112 0.000 0.962 182 D HN 0.732 nan 8.370 nan 0.000 0.502 183 G N 0.930 109.791 108.800 0.102 0.000 2.642 183 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 183 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 183 G C -0.291 174.594 174.900 -0.024 0.000 1.338 183 G CA -0.359 44.766 45.100 0.041 0.000 0.883 183 G HN 0.537 nan 8.290 nan 0.000 0.570 184 K N 1.687 122.068 120.400 -0.031 0.000 2.530 184 K HA 0.327 4.646 4.320 -0.000 0.000 0.280 184 K C 0.999 177.564 176.600 -0.059 0.000 1.004 184 K CA 1.525 57.778 56.287 -0.057 0.000 1.071 184 K CB -0.292 32.188 32.500 -0.032 0.000 0.876 184 K HN 0.845 nan 8.250 nan 0.000 0.487 185 D N 1.762 122.104 120.400 -0.097 0.000 3.841 185 D HA -0.247 4.392 4.640 -0.000 0.000 0.276 185 D C 0.829 177.055 176.300 -0.123 0.000 2.088 185 D CA 1.734 55.681 54.000 -0.089 0.000 1.152 185 D CB -1.114 39.694 40.800 0.013 0.000 0.944 185 D HN 0.871 nan 8.370 nan 0.000 1.144 186 G N -0.310 108.444 108.800 -0.077 0.000 2.561 186 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.289 186 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.289 186 G C 0.215 175.053 174.900 -0.105 0.000 1.169 186 G CA 0.431 45.497 45.100 -0.057 0.000 0.980 186 G HN 0.944 nan 8.290 nan 0.000 0.550 187 L N 1.767 122.957 121.223 -0.054 0.000 2.477 187 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 187 L C 1.577 178.343 176.870 -0.174 0.000 1.157 187 L CA -0.245 54.569 54.840 -0.042 0.000 0.889 187 L CB 0.397 42.517 42.059 0.101 0.000 1.158 187 L HN 0.526 nan 8.230 nan 0.000 0.473 188 L N 5.665 126.743 121.223 -0.242 0.000 2.416 188 L HA 0.433 4.773 4.340 -0.000 0.000 0.216 188 L C 0.652 177.377 176.870 -0.241 0.000 1.098 188 L CA 0.400 55.038 54.840 -0.338 0.000 0.840 188 L CB -0.284 41.533 42.059 -0.403 0.000 0.981 188 L HN 0.795 nan 8.230 nan 0.000 0.462 189 A N -0.794 121.907 122.820 -0.199 0.000 2.452 189 A HA 0.517 4.836 4.320 -0.000 0.000 0.294 189 A C -1.548 176.020 177.584 -0.027 0.000 1.010 189 A CA -0.663 51.230 52.037 -0.239 0.000 0.613 189 A CB 0.638 19.323 19.000 -0.525 0.000 1.363 189 A HN 0.337 nan 8.150 nan 0.000 0.463 190 H N -1.205 117.853 119.070 -0.020 0.000 3.046 190 H HA 0.878 5.434 4.556 -0.000 0.000 0.361 190 H C -0.692 174.424 175.328 -0.354 0.000 1.235 190 H CA -0.669 55.261 56.048 -0.197 0.000 1.146 190 H CB 1.749 31.360 29.762 -0.251 0.000 1.859 190 H HN 1.812 nan 8.280 nan 0.000 0.548 191 A N 1.773 124.436 122.820 -0.262 0.000 2.556 191 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 191 A C -1.897 175.394 177.584 -0.488 0.000 1.091 191 A CA -0.767 51.123 52.037 -0.245 0.000 0.704 191 A CB 1.562 20.562 19.000 -0.000 0.000 1.300 191 A HN 0.421 nan 8.150 nan 0.000 0.406 192 F N 1.290 121.132 119.950 -0.180 0.000 2.458 192 F HA 0.600 5.127 4.527 -0.000 0.000 0.330 192 F C -1.825 173.892 175.800 -0.139 0.000 1.082 192 F CA -2.341 55.537 58.000 -0.203 0.000 0.995 192 F CB 1.379 40.261 39.000 -0.196 0.000 1.170 192 F HN 0.321 nan 8.300 nan 0.000 0.478 193 P HA 0.142 nan 4.420 nan 0.000 0.272 193 P C -2.738 174.405 177.300 -0.262 0.000 1.240 193 P CA -1.402 61.619 63.100 -0.132 0.000 0.791 193 P CB 0.031 31.635 31.700 -0.160 0.000 0.978 194 P HA 0.195 nan 4.420 nan 0.000 0.264 194 P C 0.372 177.196 177.300 -0.793 0.000 1.179 194 P CA 1.229 63.516 63.100 -1.355 0.000 0.763 194 P CB -0.132 30.530 31.700 -1.730 0.000 0.806 195 G N 2.218 110.611 108.800 -0.679 0.000 2.341 195 G HA2 0.267 4.227 3.960 -0.000 0.000 0.293 195 G HA3 0.267 4.227 3.960 -0.000 0.000 0.293 195 G C -3.332 171.593 174.900 0.042 0.000 1.298 195 G CA -0.807 44.165 45.100 -0.213 0.000 0.868 195 G HN 0.359 nan 8.290 nan 0.000 0.540 196 P HA 0.538 nan 4.420 nan 0.000 0.278 196 P C 1.130 178.453 177.300 0.039 0.000 1.266 196 P CA 1.303 64.445 63.100 0.070 0.000 0.807 196 P CB 1.147 32.867 31.700 0.033 0.000 1.094 197 G N 1.113 109.940 108.800 0.045 0.000 2.583 197 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.292 197 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.292 197 G C 0.919 175.817 174.900 -0.004 0.000 1.203 197 G CA 0.309 45.418 45.100 0.015 0.000 0.987 197 G HN 0.574 nan 8.290 nan 0.000 0.554 198 I N 1.745 122.250 120.570 -0.108 0.000 2.916 198 I HA -0.012 4.158 4.170 -0.000 0.000 0.267 198 I C 0.939 176.856 176.117 -0.334 0.000 1.263 198 I CA 0.679 61.825 61.300 -0.257 0.000 1.471 198 I CB -0.344 37.361 38.000 -0.492 0.000 1.089 198 I HN 0.374 nan 8.210 nan 0.000 0.468 199 Q N 0.789 120.486 119.800 -0.171 0.000 2.330 199 Q HA 0.104 4.444 4.340 -0.000 0.000 0.279 199 Q C 1.125 177.208 176.000 0.138 0.000 1.024 199 Q CA 1.115 56.889 55.803 -0.047 0.000 0.900 199 Q CB 0.500 29.204 28.738 -0.056 0.000 1.221 199 Q HN 0.572 nan 8.270 nan 0.000 0.396 200 G N 2.626 111.554 108.800 0.213 0.000 2.225 200 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 200 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 200 G C -0.214 174.914 174.900 0.380 0.000 0.988 200 G CA 0.188 45.545 45.100 0.428 0.000 0.625 200 G HN 0.577 nan 8.290 nan 0.000 0.527 201 D N 0.913 121.481 120.400 0.280 0.000 2.339 201 D HA 0.633 5.273 4.640 -0.000 0.000 0.245 201 D C 0.471 176.911 176.300 0.233 0.000 1.115 201 D CA 1.035 55.183 54.000 0.247 0.000 0.917 201 D CB 1.391 42.291 40.800 0.166 0.000 1.192 201 D HN 0.908 nan 8.370 nan 0.000 0.428 202 A N 1.875 124.821 122.820 0.210 0.000 2.353 202 A HA 0.494 4.813 4.320 -0.000 0.000 0.299 202 A C -1.105 176.579 177.584 0.167 0.000 1.089 202 A CA -0.648 51.445 52.037 0.095 0.000 0.736 202 A CB 0.602 19.706 19.000 0.173 0.000 1.195 202 A HN 0.670 nan 8.150 nan 0.000 0.447 203 H N 0.801 119.850 119.070 -0.035 0.000 2.492 203 H HA 0.616 5.172 4.556 -0.000 0.000 0.345 203 H C -1.524 173.602 175.328 -0.336 0.000 1.136 203 H CA -0.597 55.440 56.048 -0.019 0.000 1.202 203 H CB 1.930 31.797 29.762 0.177 0.000 1.524 203 H HN 0.565 nan 8.280 nan 0.000 0.506 204 F N 0.779 120.636 119.950 -0.154 0.000 2.482 204 F HA 0.097 4.624 4.527 -0.000 0.000 0.331 204 F C 0.262 175.813 175.800 -0.415 0.000 1.115 204 F CA -1.047 56.727 58.000 -0.377 0.000 0.955 204 F CB 1.349 39.861 39.000 -0.813 0.000 1.136 204 F HN 0.512 nan 8.300 nan 0.000 0.452 205 D N 2.306 122.283 120.400 -0.705 0.000 2.342 205 D HA -0.018 4.622 4.640 -0.000 0.000 0.260 205 D C 0.529 176.871 176.300 0.070 0.000 1.278 205 D CA 0.344 53.800 54.000 -0.905 0.000 0.910 205 D CB 0.525 40.597 40.800 -1.213 0.000 1.079 205 D HN 0.470 nan 8.370 nan 0.000 0.496 206 D N 2.404 122.935 120.400 0.218 0.000 2.352 206 D HA -0.061 4.579 4.640 -0.000 0.000 0.232 206 D C 0.548 176.921 176.300 0.121 0.000 1.055 206 D CA 0.156 54.370 54.000 0.357 0.000 0.891 206 D CB 0.294 41.298 40.800 0.339 0.000 0.897 206 D HN 0.356 nan 8.370 nan 0.000 0.529 207 D N 0.001 120.406 120.400 0.009 0.000 2.355 207 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 207 D C 0.287 176.505 176.300 -0.136 0.000 1.004 207 D CA 0.421 54.400 54.000 -0.035 0.000 0.880 207 D CB 0.387 41.175 40.800 -0.020 0.000 0.911 207 D HN 0.281 nan 8.370 nan 0.000 0.528 208 E N 0.511 120.546 120.200 -0.275 0.000 2.319 208 E HA 0.179 4.529 4.350 -0.000 0.000 0.268 208 E C -0.059 176.215 176.600 -0.543 0.000 1.050 208 E CA -0.911 55.189 56.400 -0.500 0.000 0.878 208 E CB 1.734 30.840 29.700 -0.989 0.000 1.066 208 E HN -0.027 nan 8.360 nan 0.000 0.406 209 L N 2.530 123.514 121.223 -0.399 0.000 2.283 209 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 209 L C -1.250 175.422 176.870 -0.330 0.000 1.073 209 L CA -0.185 54.495 54.840 -0.267 0.000 0.822 209 L CB -0.038 41.924 42.059 -0.162 0.000 1.186 209 L HN 0.370 nan 8.230 nan 0.000 0.436 210 W N 4.995 126.317 121.300 0.037 0.000 2.338 210 W HA 0.615 5.275 4.660 -0.000 0.000 0.307 210 W C 0.714 177.235 176.519 0.004 0.000 1.167 210 W CA -0.092 57.280 57.345 0.045 0.000 1.208 210 W CB 1.583 31.074 29.460 0.053 0.000 1.228 210 W HN 0.690 nan 8.180 nan 0.000 0.499 211 S N 2.231 118.094 115.700 0.272 0.000 3.121 211 S HA 0.808 5.278 4.470 -0.000 0.000 0.324 211 S C -1.503 173.191 174.600 0.156 0.000 1.192 211 S CA -0.564 57.715 58.200 0.132 0.000 0.937 211 S CB 0.363 63.579 63.200 0.026 0.000 1.336 211 S HN 0.358 nan 8.310 nan 0.000 0.664 212 L N 0.472 121.746 121.223 0.085 0.000 2.540 212 L HA 0.673 5.013 4.340 -0.000 0.000 0.256 212 L C 0.596 177.495 176.870 0.048 0.000 1.001 212 L CA -0.229 54.684 54.840 0.121 0.000 0.843 212 L CB 1.562 43.673 42.059 0.087 0.000 1.436 212 L HN 1.107 nan 8.230 nan 0.000 0.410 213 G N 1.353 110.245 108.800 0.153 0.000 2.641 213 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 213 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 213 G C -0.396 174.155 174.900 -0.581 0.000 1.315 213 G CA -0.213 44.933 45.100 0.076 0.000 0.907 213 G HN 0.619 nan 8.290 nan 0.000 0.572 214 K N 0.659 120.782 120.400 -0.461 0.000 2.276 214 K HA 0.519 4.839 4.320 -0.000 0.000 0.259 214 K C 0.829 177.200 176.600 -0.382 0.000 1.001 214 K CA 0.825 56.760 56.287 -0.586 0.000 0.927 214 K CB 0.373 32.771 32.500 -0.170 0.000 0.969 214 K HN 2.217 nan 8.250 nan 0.000 0.490 392 G N -0.003 108.621 108.800 -0.294 0.000 2.661 392 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.685 392 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.685 392 G C -1.801 172.848 174.900 -0.419 0.000 1.298 392 G CA -0.947 43.965 45.100 -0.313 0.000 0.855 392 G HN 0.353 nan 8.290 nan 0.000 0.560 393 Y N 0.068 120.208 120.300 -0.266 0.000 2.361 393 Y HA 0.625 5.175 4.550 -0.000 0.000 0.332 393 Y C 1.099 177.088 175.900 0.149 0.000 1.101 393 Y CA 0.186 58.138 58.100 -0.247 0.000 1.137 393 Y CB 2.157 40.218 38.460 -0.666 0.000 1.207 393 Y HN 0.720 nan 8.280 nan 0.000 0.463 394 S N 3.502 119.505 115.700 0.505 0.000 2.443 394 S HA 0.026 4.495 4.470 -0.000 0.000 0.284 394 S C 1.018 175.954 174.600 0.559 0.000 1.206 394 S CA -0.622 57.896 58.200 0.529 0.000 1.074 394 S CB 0.021 63.592 63.200 0.619 0.000 0.963 394 S HN 0.726 nan 8.310 nan 0.000 0.501 395 L N 7.145 128.636 121.223 0.447 0.000 2.131 395 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 395 L C 1.684 178.591 176.870 0.062 0.000 1.092 395 L CA 1.893 56.790 54.840 0.096 0.000 0.759 395 L CB -0.971 40.978 42.059 -0.184 0.000 0.903 395 L HN 0.845 nan 8.230 nan 0.000 0.435 396 F N -0.186 119.775 119.950 0.017 0.000 2.069 396 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 396 F C 2.038 177.866 175.800 0.048 0.000 1.113 396 F CA 1.969 59.968 58.000 -0.001 0.000 1.214 396 F CB -0.617 38.403 39.000 0.033 0.000 0.978 396 F HN 0.050 nan 8.300 nan 0.000 0.474 397 L N -0.576 120.585 121.223 -0.104 0.000 2.056 397 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 397 L C 2.399 179.279 176.870 0.016 0.000 1.078 397 L CA 1.096 55.830 54.840 -0.177 0.000 0.749 397 L CB -0.855 41.261 42.059 0.095 0.000 0.901 397 L HN 0.038 nan 8.230 nan 0.000 0.433 398 V N 0.092 120.136 119.914 0.216 0.000 2.343 398 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 398 V C 2.756 178.907 176.094 0.095 0.000 1.051 398 V CA 1.774 64.215 62.300 0.235 0.000 1.036 398 V CB -0.909 31.145 31.823 0.386 0.000 0.654 398 V HN 0.472 nan 8.190 nan 0.000 0.451 399 A N 0.088 122.912 122.820 0.007 0.000 1.902 399 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 399 A C 2.437 179.532 177.584 -0.815 0.000 1.181 399 A CA 2.051 53.861 52.037 -0.379 0.000 0.623 399 A CB -0.782 18.021 19.000 -0.328 0.000 0.818 399 A HN 0.568 nan 8.150 nan 0.000 0.443 400 A N -0.981 121.579 122.820 -0.433 0.000 1.902 400 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 400 A C 2.005 179.637 177.584 0.080 0.000 1.181 400 A CA 2.122 54.032 52.037 -0.211 0.000 0.623 400 A CB -0.887 17.868 19.000 -0.409 0.000 0.818 400 A HN 0.791 nan 8.150 nan 0.000 0.443 401 H N -0.790 118.235 119.070 -0.074 0.000 2.321 401 H HA -0.118 4.437 4.556 -0.000 0.000 0.300 401 H C 2.276 177.534 175.328 -0.117 0.000 1.087 401 H CA 1.995 58.028 56.048 -0.027 0.000 1.319 401 H CB 0.041 29.804 29.762 0.001 0.000 1.379 401 H HN 0.356 nan 8.280 nan 0.000 0.501 402 Q N -0.222 119.578 119.800 0.001 0.000 2.096 402 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 402 Q C 2.133 178.170 176.000 0.063 0.000 0.982 402 Q CA 1.096 56.881 55.803 -0.029 0.000 0.850 402 Q CB -0.434 28.144 28.738 -0.267 0.000 0.901 402 Q HN 0.506 nan 8.270 nan 0.000 0.422 403 F N 0.232 120.151 119.950 -0.052 0.000 2.293 403 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 403 F C 2.321 177.957 175.800 -0.274 0.000 1.086 403 F CA 0.711 58.641 58.000 -0.117 0.000 1.375 403 F CB -1.370 37.480 39.000 -0.249 0.000 1.045 403 F HN 0.111 nan 8.300 nan 0.000 0.516 404 G N -0.548 108.149 108.800 -0.172 0.000 2.421 404 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 404 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 404 G C 1.620 176.301 174.900 -0.364 0.000 1.171 404 G CA 0.828 45.580 45.100 -0.581 0.000 0.775 404 G HN 0.319 nan 8.290 nan 0.000 0.543 405 H N 0.837 119.802 119.070 -0.174 0.000 2.357 405 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 405 H C 2.912 178.196 175.328 -0.073 0.000 1.082 405 H CA 1.077 57.035 56.048 -0.150 0.000 1.342 405 H CB -0.623 29.048 29.762 -0.152 0.000 1.389 405 H HN 0.371 nan 8.280 nan 0.000 0.511 406 A N 0.731 123.647 122.820 0.160 0.000 2.125 406 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 406 A C 2.362 180.119 177.584 0.289 0.000 1.156 406 A CA 0.805 52.988 52.037 0.244 0.000 0.671 406 A CB -0.613 18.604 19.000 0.362 0.000 0.794 406 A HN 0.313 nan 8.150 nan 0.000 0.459 407 L N -2.042 119.270 121.223 0.149 0.000 2.607 407 L HA 0.254 4.594 4.340 -0.000 0.000 0.228 407 L C 1.617 178.537 176.870 0.083 0.000 1.123 407 L CA 0.583 55.537 54.840 0.190 0.000 0.890 407 L CB 0.160 42.212 42.059 -0.013 0.000 1.103 407 L HN 0.549 nan 8.230 nan 0.000 0.468 408 G N 0.085 108.865 108.800 -0.033 0.000 2.184 408 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 408 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 408 G C 0.168 175.042 174.900 -0.043 0.000 0.995 408 G CA -0.531 44.527 45.100 -0.070 0.000 0.651 408 G HN 0.125 nan 8.290 nan 0.000 0.511 409 L N 1.091 122.279 121.223 -0.058 0.000 2.397 409 L HA 0.464 4.803 4.340 -0.000 0.000 0.271 409 L C 0.830 177.706 176.870 0.010 0.000 1.148 409 L CA -0.417 54.387 54.840 -0.059 0.000 0.825 409 L CB 0.810 42.765 42.059 -0.174 0.000 1.117 409 L HN 0.211 nan 8.230 nan 0.000 0.456 410 D N 0.356 120.764 120.400 0.013 0.000 2.539 410 D HA 0.214 4.854 4.640 -0.000 0.000 0.280 410 D C -0.308 176.043 176.300 0.085 0.000 1.208 410 D CA -0.340 53.670 54.000 0.017 0.000 1.088 410 D CB 0.576 41.374 40.800 -0.005 0.000 1.149 410 D HN 0.379 nan 8.370 nan 0.000 0.596 411 H N -0.932 118.192 119.070 0.090 0.000 2.505 411 H HA 0.371 4.927 4.556 -0.000 0.000 0.351 411 H C -0.242 175.113 175.328 0.045 0.000 1.151 411 H CA -0.542 55.550 56.048 0.074 0.000 1.339 411 H CB 1.242 31.038 29.762 0.058 0.000 1.483 411 H HN 0.069 nan 8.280 nan 0.000 0.558 412 S N 0.117 115.934 115.700 0.195 0.000 2.638 412 S HA 0.123 4.593 4.470 -0.000 0.000 0.298 412 S C 0.963 175.657 174.600 0.157 0.000 1.111 412 S CA -0.347 57.936 58.200 0.138 0.000 1.027 412 S CB 1.070 64.343 63.200 0.122 0.000 1.064 412 S HN 0.738 nan 8.310 nan 0.000 0.525 413 S N 1.623 117.403 115.700 0.133 0.000 2.535 413 S HA 0.183 4.653 4.470 -0.000 0.000 0.214 413 S C 0.150 174.856 174.600 0.177 0.000 0.980 413 S CA -0.254 58.048 58.200 0.169 0.000 0.907 413 S CB -0.233 63.019 63.200 0.086 0.000 0.790 413 S HN 0.482 nan 8.310 nan 0.000 0.510 414 V N 4.172 124.120 119.914 0.056 0.000 2.415 414 V HA 0.218 4.337 4.120 -0.000 0.000 0.267 414 V C -1.464 174.424 176.094 -0.344 0.000 1.042 414 V CA -1.400 60.804 62.300 -0.160 0.000 1.000 414 V CB 0.580 32.188 31.823 -0.359 0.000 1.015 414 V HN 0.189 nan 8.190 nan 0.000 0.478 415 P HA -0.186 nan 4.420 nan 0.000 0.217 415 P C 1.253 178.122 177.300 -0.717 0.000 1.148 415 P CA 1.143 63.523 63.100 -1.201 0.000 0.828 415 P CB 0.213 31.512 31.700 -0.669 0.000 0.783 416 E N -1.173 118.783 120.200 -0.406 0.000 2.479 416 E HA 0.181 4.530 4.350 -0.000 0.000 0.193 416 E C 0.607 177.112 176.600 -0.159 0.000 1.049 416 E CA -0.050 56.217 56.400 -0.222 0.000 0.870 416 E CB -0.385 29.270 29.700 -0.075 0.000 0.944 416 E HN 0.052 nan 8.360 nan 0.000 0.492 417 A N 1.522 124.202 122.820 -0.233 0.000 2.340 417 A HA 0.282 4.602 4.320 -0.000 0.000 0.268 417 A C 1.001 178.613 177.584 0.046 0.000 1.100 417 A CA -0.543 51.436 52.037 -0.096 0.000 0.803 417 A CB 0.525 19.445 19.000 -0.133 0.000 1.043 417 A HN 0.203 nan 8.150 nan 0.000 0.488 418 L N 1.921 123.186 121.223 0.070 0.000 2.042 418 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 418 L C 1.651 178.660 176.870 0.233 0.000 1.076 418 L CA 1.946 56.846 54.840 0.100 0.000 0.749 418 L CB -0.389 41.683 42.059 0.023 0.000 0.893 418 L HN 0.651 nan 8.230 nan 0.000 0.432 419 M N -0.820 118.881 119.600 0.167 0.000 2.696 419 M HA 0.032 4.512 4.480 -0.000 0.000 0.220 419 M C -0.185 176.277 176.300 0.269 0.000 1.133 419 M CA -0.274 55.093 55.300 0.111 0.000 1.016 419 M CB -1.813 30.814 32.600 0.044 0.000 1.740 419 M HN 0.178 nan 8.290 nan 0.000 0.502 420 Y N 3.516 123.881 120.300 0.108 0.000 2.411 420 Y HA 0.133 4.683 4.550 -0.000 0.000 0.333 420 Y C -1.240 174.622 175.900 -0.064 0.000 1.186 420 Y CA -1.576 56.516 58.100 -0.013 0.000 1.381 420 Y CB 0.647 39.077 38.460 -0.050 0.000 1.273 420 Y HN 0.082 nan 8.280 nan 0.000 0.546 421 P HA -0.183 nan 4.420 nan 0.000 0.220 421 P C 0.267 177.338 177.300 -0.382 0.000 1.148 421 P CA 1.317 63.939 63.100 -0.796 0.000 0.803 421 P CB 0.223 31.370 31.700 -0.921 0.000 0.782 422 M N 0.029 119.449 119.600 -0.300 0.000 2.108 422 M HA 0.196 4.675 4.480 -0.000 0.000 0.354 422 M C -0.474 175.916 176.300 0.149 0.000 1.229 422 M CA -1.077 54.234 55.300 0.019 0.000 1.081 422 M CB 0.472 33.161 32.600 0.148 0.000 1.606 422 M HN -0.202 nan 8.290 nan 0.000 0.467 423 Y N 6.719 127.033 120.300 0.024 0.000 2.578 423 Y HA 0.226 4.776 4.550 -0.000 0.000 0.339 423 Y C -0.467 175.509 175.900 0.127 0.000 1.231 423 Y CA 0.652 58.795 58.100 0.072 0.000 1.461 423 Y CB 0.535 39.063 38.460 0.113 0.000 1.323 423 Y HN 0.663 nan 8.280 nan 0.000 0.590 424 R N 5.805 125.850 120.500 -0.759 0.000 2.647 424 R HA 0.259 4.599 4.340 -0.000 0.000 0.260 424 R C -2.162 173.788 176.300 -0.584 0.000 1.154 424 R CA -0.865 54.964 56.100 -0.451 0.000 1.029 424 R CB 0.061 30.259 30.300 -0.170 0.000 1.262 424 R HN 0.614 nan 8.270 nan 0.000 0.437 425 F N 2.530 122.215 119.950 -0.442 0.000 2.412 425 F HA 0.596 5.123 4.527 -0.000 0.000 0.348 425 F C -0.325 175.401 175.800 -0.123 0.000 1.102 425 F CA 0.668 58.531 58.000 -0.229 0.000 1.196 425 F CB 1.717 40.707 39.000 -0.018 0.000 1.144 425 F HN 0.719 nan 8.300 nan 0.000 0.541 426 T N 4.476 118.369 114.554 -1.102 0.000 2.885 426 T HA 0.288 4.637 4.350 -0.000 0.000 0.322 426 T C -1.081 173.127 174.700 -0.821 0.000 1.387 426 T CA -0.740 60.915 62.100 -0.741 0.000 1.041 426 T CB 1.078 69.735 68.868 -0.353 0.000 1.287 426 T HN 0.767 nan 8.240 nan 0.000 0.491 427 E N 0.717 120.644 120.200 -0.455 0.000 2.322 427 E HA 0.626 4.976 4.350 -0.000 0.000 0.257 427 E C 0.485 176.991 176.600 -0.158 0.000 1.155 427 E CA -0.102 56.147 56.400 -0.252 0.000 0.936 427 E CB 0.957 30.604 29.700 -0.089 0.000 1.130 427 E HN 1.166 nan 8.360 nan 0.000 0.465 428 G N 0.749 109.498 108.800 -0.084 0.000 2.712 428 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.683 428 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.683 428 G C -2.669 172.202 174.900 -0.048 0.000 1.320 428 G CA -1.319 43.746 45.100 -0.060 0.000 0.847 428 G HN 0.396 nan 8.290 nan 0.000 0.553 429 P HA 0.251 nan 4.420 nan 0.000 0.260 429 P C -1.596 175.662 177.300 -0.071 0.000 1.185 429 P CA -0.552 62.523 63.100 -0.041 0.000 0.763 429 P CB 0.455 32.126 31.700 -0.050 0.000 0.776 430 P HA -0.075 nan 4.420 nan 0.000 0.218 430 P C 0.026 177.236 177.300 -0.150 0.000 1.149 430 P CA 1.024 64.034 63.100 -0.151 0.000 0.817 430 P CB 0.161 31.710 31.700 -0.251 0.000 0.785 431 L N 0.129 121.245 121.223 -0.178 0.000 2.315 431 L HA 0.132 4.471 4.340 -0.000 0.000 0.283 431 L C 0.985 177.833 176.870 -0.037 0.000 1.089 431 L CA -0.435 54.312 54.840 -0.155 0.000 0.833 431 L CB -0.098 41.815 42.059 -0.243 0.000 1.170 431 L HN 0.207 nan 8.230 nan 0.000 0.442 432 H N 4.185 123.218 119.070 -0.062 0.000 2.508 432 H HA 0.148 4.704 4.556 -0.000 0.000 0.358 432 H C 0.601 175.928 175.328 -0.002 0.000 1.212 432 H CA -0.186 55.843 56.048 -0.033 0.000 1.356 432 H CB 1.355 31.102 29.762 -0.024 0.000 1.525 432 H HN 0.545 nan 8.280 nan 0.000 0.578 433 K N 0.922 121.162 120.400 -0.267 0.000 2.089 433 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 433 K C 1.455 178.186 176.600 0.219 0.000 1.048 433 K CA 2.142 58.415 56.287 -0.023 0.000 0.926 433 K CB -0.058 32.362 32.500 -0.134 0.000 0.714 433 K HN 0.533 nan 8.250 nan 0.000 0.448 434 D N 0.967 121.658 120.400 0.484 0.000 2.178 434 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 434 D C 1.426 177.845 176.300 0.199 0.000 0.974 434 D CA 1.147 55.293 54.000 0.242 0.000 0.841 434 D CB 0.045 40.916 40.800 0.118 0.000 0.953 434 D HN 0.109 nan 8.370 nan 0.000 0.478 435 D N -0.401 120.138 120.400 0.231 0.000 2.117 435 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 435 D C 2.292 178.771 176.300 0.299 0.000 0.982 435 D CA 0.704 54.860 54.000 0.261 0.000 0.828 435 D CB -0.159 40.773 40.800 0.222 0.000 0.967 435 D HN 0.175 nan 8.370 nan 0.000 0.464 436 V N 2.264 122.305 119.914 0.212 0.000 2.343 436 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 436 V C 2.064 178.276 176.094 0.197 0.000 1.051 436 V CA 1.432 63.852 62.300 0.199 0.000 1.036 436 V CB -0.508 31.384 31.823 0.114 0.000 0.654 436 V HN 0.149 nan 8.190 nan 0.000 0.451 437 N N 1.007 119.804 118.700 0.161 0.000 2.188 437 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 437 N C 1.925 177.535 175.510 0.166 0.000 1.018 437 N CA 1.609 54.744 53.050 0.141 0.000 0.858 437 N CB -0.654 37.894 38.487 0.101 0.000 0.989 437 N HN 0.534 nan 8.380 nan 0.000 0.426 438 G N 1.558 110.461 108.800 0.172 0.000 2.421 438 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.216 438 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.216 438 G C 1.553 176.575 174.900 0.204 0.000 1.171 438 G CA 0.306 45.505 45.100 0.166 0.000 0.775 438 G HN 0.340 nan 8.290 nan 0.000 0.543 439 I N -0.307 120.405 120.570 0.236 0.000 2.439 439 I HA 0.026 4.196 4.170 -0.000 0.000 0.251 439 I C 2.837 179.126 176.117 0.286 0.000 1.139 439 I CA 0.542 61.995 61.300 0.255 0.000 1.438 439 I CB 0.028 38.200 38.000 0.288 0.000 1.085 439 I HN 0.057 nan 8.210 nan 0.000 0.427 440 R N -0.610 120.038 120.500 0.246 0.000 2.148 440 R HA -0.211 4.129 4.340 -0.000 0.000 0.227 440 R C 2.179 178.578 176.300 0.166 0.000 1.103 440 R CA 1.283 57.503 56.100 0.199 0.000 0.983 440 R CB -0.441 29.959 30.300 0.166 0.000 0.874 440 R HN 0.476 nan 8.270 nan 0.000 0.451 441 H N 0.488 119.604 119.070 0.076 0.000 2.457 441 H HA -0.006 4.550 4.556 -0.000 0.000 0.294 441 H C 1.638 176.951 175.328 -0.024 0.000 1.064 441 H CA 1.335 57.400 56.048 0.029 0.000 1.330 441 H CB 0.096 29.872 29.762 0.024 0.000 1.395 441 H HN 0.081 nan 8.280 nan 0.000 0.541 442 L N -1.238 119.905 121.223 -0.132 0.000 2.168 442 L HA 0.084 4.424 4.340 -0.000 0.000 0.203 442 L C 0.238 176.791 176.870 -0.528 0.000 1.078 442 L CA 0.251 54.844 54.840 -0.411 0.000 0.780 442 L CB 0.007 41.814 42.059 -0.420 0.000 0.939 442 L HN 0.173 nan 8.230 nan 0.000 0.451 443 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 443 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758