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 1ii4_1_G DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV DATA SEQUENCE ERWPHRPILQ AGLPANASTV VGGDVEFVcK VYSDAQPHIQ WIKHVXXXXX DATA SEQUENCE XXXXXXXPYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTcLAGNSIG DATA SEQUENCE ISFHSAWLTV LP 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.453 175.510 -0.095 0.000 1.280 150 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 150 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 151 K N 1.601 121.912 120.400 -0.147 0.000 2.339 151 K HA 0.759 5.073 4.320 -0.010 0.000 0.286 151 K C 0.522 176.855 176.600 -0.445 0.000 1.050 151 K CA 0.341 56.482 56.287 -0.244 0.000 0.956 151 K CB 0.071 32.398 32.500 -0.288 0.000 0.990 151 K HN 1.216 nan 8.250 nan 0.000 0.475 152 R N 0.366 120.677 120.500 -0.314 0.000 2.774 152 R HA 0.792 5.126 4.340 -0.010 0.000 0.272 152 R C -0.328 175.945 176.300 -0.046 0.000 1.000 152 R CA -0.468 55.467 56.100 -0.276 0.000 0.906 152 R CB 1.513 31.695 30.300 -0.196 0.000 1.227 152 R HN 0.622 nan 8.270 nan 0.000 0.468 153 A N 1.933 124.754 122.820 0.002 0.000 2.386 153 A HA 0.416 4.731 4.320 -0.010 0.000 0.246 153 A C -2.130 175.493 177.584 0.064 0.000 1.089 153 A CA -1.244 50.853 52.037 0.099 0.000 0.790 153 A CB -0.452 18.580 19.000 0.054 0.000 1.042 153 A HN 0.581 nan 8.150 nan 0.000 0.497 154 P HA 0.337 nan 4.420 nan 0.000 0.268 154 P C -1.154 176.031 177.300 -0.192 0.000 1.205 154 P CA 0.730 63.746 63.100 -0.141 0.000 0.771 154 P CB 0.155 31.689 31.700 -0.275 0.000 0.858 155 Y N -1.079 118.933 120.300 -0.479 0.000 2.571 155 Y HA 0.588 5.133 4.550 -0.010 0.000 0.341 155 Y C -1.560 174.048 175.900 -0.486 0.000 1.076 155 Y CA -2.041 55.749 58.100 -0.516 0.000 1.029 155 Y CB 0.451 38.753 38.460 -0.264 0.000 1.308 155 Y HN 0.337 nan 8.280 nan 0.000 0.461 156 W N 2.349 123.535 121.300 -0.190 0.000 2.304 156 W HA 0.394 5.048 4.660 -0.009 0.000 0.313 156 W C 0.974 177.346 176.519 -0.244 0.000 1.323 156 W CA 0.081 57.262 57.345 -0.274 0.000 1.223 156 W CB 1.673 31.035 29.460 -0.164 0.000 1.237 156 W HN 0.834 nan 8.180 nan 0.000 0.535 157 T N -1.723 112.775 114.554 -0.093 0.000 3.067 157 T HA -0.032 4.312 4.350 -0.010 0.000 0.257 157 T C 0.490 175.218 174.700 0.047 0.000 1.105 157 T CA 0.309 62.373 62.100 -0.059 0.000 1.104 157 T CB -0.008 68.778 68.868 -0.137 0.000 0.925 157 T HN 0.531 nan 8.240 nan 0.000 0.498 158 N N 1.180 119.911 118.700 0.051 0.000 2.725 158 N HA 0.082 4.816 4.740 -0.010 0.000 0.248 158 N C 0.877 176.393 175.510 0.011 0.000 1.402 158 N CA 0.267 53.342 53.050 0.042 0.000 0.766 158 N CB 1.218 39.728 38.487 0.038 0.000 1.223 158 N HN 0.290 nan 8.380 nan 0.000 0.515 159 T N -1.807 112.763 114.554 0.027 0.000 3.007 159 T HA -0.090 4.254 4.350 -0.010 0.000 0.270 159 T C 1.826 176.508 174.700 -0.030 0.000 1.107 159 T CA 1.747 63.827 62.100 -0.034 0.000 1.118 159 T CB -0.104 68.779 68.868 0.024 0.000 0.889 159 T HN 0.457 nan 8.240 nan 0.000 0.506 160 E N 1.953 122.157 120.200 0.007 0.000 2.058 160 E HA -0.068 4.276 4.350 -0.010 0.000 0.194 160 E C 2.306 178.918 176.600 0.020 0.000 0.997 160 E CA 2.077 58.487 56.400 0.017 0.000 0.801 160 E CB -1.497 28.217 29.700 0.023 0.000 0.746 160 E HN 0.908 nan 8.360 nan 0.000 0.450 161 K N -0.297 120.114 120.400 0.020 0.000 2.574 161 K HA 0.265 4.579 4.320 -0.010 0.000 0.193 161 K C 1.926 178.568 176.600 0.072 0.000 1.035 161 K CA 1.396 57.709 56.287 0.043 0.000 0.982 161 K CB -0.517 32.011 32.500 0.048 0.000 0.795 161 K HN 0.571 nan 8.250 nan 0.000 0.491 162 M N -0.935 118.671 119.600 0.010 0.000 2.331 162 M HA 0.110 4.584 4.480 -0.010 0.000 0.266 162 M C 2.459 178.827 176.300 0.114 0.000 1.055 162 M CA 0.781 56.080 55.300 -0.003 0.000 1.048 162 M CB 0.884 33.168 32.600 -0.526 0.000 1.460 162 M HN 0.471 nan 8.290 nan 0.000 0.519 163 E N 2.008 122.258 120.200 0.083 0.000 2.097 163 E HA -0.189 4.155 4.350 -0.010 0.000 0.196 163 E C 1.363 178.065 176.600 0.171 0.000 1.000 163 E CA 1.387 57.851 56.400 0.106 0.000 0.804 163 E CB -0.503 29.234 29.700 0.063 0.000 0.740 163 E HN 0.517 nan 8.360 nan 0.000 0.454 164 K N 0.674 121.189 120.400 0.192 0.000 2.166 164 K HA 0.124 4.438 4.320 -0.010 0.000 0.273 164 K C 0.963 177.803 176.600 0.400 0.000 1.095 164 K CA -0.165 56.231 56.287 0.182 0.000 0.985 164 K CB 0.027 32.545 32.500 0.029 0.000 1.172 164 K HN 0.261 nan 8.250 nan 0.000 0.401 165 R N 1.787 122.493 120.500 0.345 0.000 2.073 165 R HA -0.047 4.287 4.340 -0.010 0.000 0.229 165 R C 0.608 177.161 176.300 0.423 0.000 1.120 165 R CA 0.552 56.895 56.100 0.406 0.000 0.967 165 R CB -0.104 30.298 30.300 0.170 0.000 0.862 165 R HN 0.355 nan 8.270 nan 0.000 0.436 166 L N 1.723 123.117 121.223 0.284 0.000 2.265 166 L HA 0.239 4.573 4.340 -0.010 0.000 0.288 166 L C -1.322 175.712 176.870 0.274 0.000 1.058 166 L CA -0.522 54.472 54.840 0.256 0.000 0.809 166 L CB 0.808 42.949 42.059 0.137 0.000 1.179 166 L HN 0.052 nan 8.230 nan 0.000 0.429 167 H N 4.706 123.873 119.070 0.162 0.000 2.638 167 H HA 0.709 5.259 4.556 -0.010 0.000 0.303 167 H C -0.393 174.987 175.328 0.087 0.000 1.034 167 H CA -0.079 56.044 56.048 0.123 0.000 1.225 167 H CB 1.267 31.141 29.762 0.187 0.000 1.394 167 H HN 0.778 nan 8.280 nan 0.000 0.477 168 A N 3.704 126.582 122.820 0.097 0.000 2.258 168 A HA 0.643 4.957 4.320 -0.010 0.000 0.316 168 A C -0.427 177.177 177.584 0.033 0.000 1.279 168 A CA -0.614 51.466 52.037 0.071 0.000 0.876 168 A CB 0.178 19.208 19.000 0.051 0.000 1.170 168 A HN 0.515 nan 8.150 nan 0.000 0.520 169 V N 0.158 120.092 119.914 0.033 0.000 3.040 169 V HA 0.818 4.932 4.120 -0.010 0.000 0.312 169 V C -2.921 173.181 176.094 0.014 0.000 1.115 169 V CA -2.638 59.666 62.300 0.007 0.000 0.998 169 V CB 2.001 33.815 31.823 -0.015 0.000 1.042 169 V HN 0.678 nan 8.190 nan 0.000 0.433 170 P HA 0.275 nan 4.420 nan 0.000 0.271 170 P C 0.103 177.414 177.300 0.018 0.000 1.216 170 P CA 0.359 63.471 63.100 0.020 0.000 0.776 170 P CB 0.977 32.686 31.700 0.015 0.000 0.881 171 A N 3.259 126.098 122.820 0.032 0.000 2.583 171 A HA 0.309 4.623 4.320 -0.010 0.000 0.231 171 A C 1.408 179.003 177.584 0.019 0.000 1.065 171 A CA 1.002 53.057 52.037 0.030 0.000 0.760 171 A CB -1.257 17.771 19.000 0.046 0.000 1.001 171 A HN 0.926 nan 8.150 nan 0.000 0.509 172 A N 0.894 123.722 122.820 0.012 0.000 3.383 172 A HA -0.171 4.144 4.320 -0.010 0.000 0.264 172 A C 0.395 177.972 177.584 -0.012 0.000 1.154 172 A CA 1.244 53.284 52.037 0.004 0.000 1.179 172 A CB -2.685 16.321 19.000 0.010 0.000 1.133 172 A HN 1.008 nan 8.150 nan 0.000 0.933 173 N N 0.133 118.820 118.700 -0.021 0.000 2.476 173 N HA 0.595 5.329 4.740 -0.010 0.000 0.275 173 N C 0.050 175.523 175.510 -0.061 0.000 1.190 173 N CA 0.640 53.666 53.050 -0.039 0.000 0.977 173 N CB 0.664 39.126 38.487 -0.042 0.000 1.200 173 N HN 0.258 nan 8.380 nan 0.000 0.515 174 T N 0.387 114.896 114.554 -0.075 0.000 2.845 174 T HA 0.457 4.801 4.350 -0.010 0.000 0.288 174 T C -0.351 174.253 174.700 -0.161 0.000 0.980 174 T CA -0.419 61.619 62.100 -0.104 0.000 1.071 174 T CB 0.665 69.481 68.868 -0.087 0.000 0.941 174 T HN 0.020 nan 8.240 nan 0.000 0.487 175 V N 3.825 123.589 119.914 -0.249 0.000 2.555 175 V HA 0.541 4.655 4.120 -0.010 0.000 0.302 175 V C -0.067 175.720 176.094 -0.511 0.000 1.038 175 V CA -0.793 61.254 62.300 -0.422 0.000 0.887 175 V CB 1.913 33.371 31.823 -0.608 0.000 0.991 175 V HN 0.716 nan 8.190 nan 0.000 0.434 176 K N 3.991 124.082 120.400 -0.515 0.000 2.535 176 K HA 0.537 4.851 4.320 -0.010 0.000 0.253 176 K C -1.804 174.542 176.600 -0.423 0.000 0.953 176 K CA -0.489 55.565 56.287 -0.388 0.000 0.863 176 K CB 0.987 33.386 32.500 -0.168 0.000 1.111 176 K HN 0.438 nan 8.250 nan 0.000 0.431 177 F N 3.333 123.103 119.950 -0.300 0.000 2.410 177 F HA 0.464 4.985 4.527 -0.010 0.000 0.349 177 F C 0.568 176.444 175.800 0.127 0.000 1.117 177 F CA -0.533 57.306 58.000 -0.269 0.000 1.104 177 F CB 1.221 40.088 39.000 -0.222 0.000 1.122 177 F HN 0.267 nan 8.300 nan 0.000 0.483 178 R N 1.990 122.760 120.500 0.451 0.000 2.740 178 R HA 0.690 5.025 4.340 -0.010 0.000 0.282 178 R C -1.364 175.204 176.300 0.446 0.000 0.969 178 R CA -0.646 55.735 56.100 0.467 0.000 0.918 178 R CB 1.867 32.330 30.300 0.271 0.000 1.175 178 R HN 0.622 nan 8.270 nan 0.000 0.464 179 c N 2.647 121.461 118.600 0.357 0.000 3.421 179 c HA 0.236 4.800 4.570 -0.010 0.000 0.194 179 c C -2.515 171.640 174.090 0.108 0.000 1.418 179 c CA -1.484 54.842 56.329 -0.005 0.000 1.226 179 c CB 0.357 42.801 42.510 -0.109 0.000 1.875 179 c HN 0.574 nan 8.230 nan 0.000 0.561 180 P HA 0.186 nan 4.420 nan 0.000 0.258 180 P C -0.020 177.094 177.300 -0.310 0.000 1.172 180 P CA 1.240 64.312 63.100 -0.047 0.000 0.762 180 P CB 0.487 32.222 31.700 0.057 0.000 0.764 181 A N 3.450 125.592 122.820 -1.129 0.000 2.387 181 A HA 0.943 5.257 4.320 -0.010 0.000 0.298 181 A C -0.035 176.957 177.584 -0.987 0.000 1.165 181 A CA -0.244 51.130 52.037 -1.106 0.000 0.814 181 A CB 1.798 19.958 19.000 -1.400 0.000 1.357 181 A HN 0.541 nan 8.150 nan 0.000 0.443 182 G N -2.139 106.078 108.800 -0.972 0.000 2.687 182 G HA2 0.840 4.794 3.960 -0.010 0.000 0.291 182 G HA3 0.840 4.794 3.960 -0.010 0.000 0.291 182 G C -0.339 174.392 174.900 -0.281 0.000 1.420 182 G CA -0.073 44.644 45.100 -0.638 0.000 0.796 182 G HN 2.330 nan 8.290 nan 0.000 0.485 183 G N -0.872 108.028 108.800 0.168 0.000 2.379 183 G HA2 0.417 4.371 3.960 -0.010 0.000 0.609 183 G HA3 0.417 4.371 3.960 -0.010 0.000 0.609 183 G C -1.627 173.365 174.900 0.154 0.000 1.484 183 G CA -0.395 44.837 45.100 0.221 0.000 0.921 183 G HN 1.163 nan 8.290 nan 0.000 0.658 184 N N 1.891 120.668 118.700 0.128 0.000 2.399 184 N HA 0.751 5.486 4.740 -0.010 0.000 0.280 184 N C -1.947 173.679 175.510 0.194 0.000 1.008 184 N CA -1.581 51.542 53.050 0.122 0.000 0.894 184 N CB 2.904 41.432 38.487 0.068 0.000 1.273 184 N HN 0.425 nan 8.380 nan 0.000 0.486 185 P HA 0.010 nan 4.420 nan 0.000 0.271 185 P C -0.162 177.226 177.300 0.147 0.000 1.244 185 P CA -0.301 62.891 63.100 0.152 0.000 0.793 185 P CB 0.552 32.329 31.700 0.127 0.000 0.984 186 M N 2.273 121.959 119.600 0.143 0.000 2.408 186 M HA 0.060 4.534 4.480 -0.010 0.000 0.363 186 M C -1.673 174.747 176.300 0.201 0.000 1.636 186 M CA -0.994 54.420 55.300 0.190 0.000 1.029 186 M CB -0.932 31.782 32.600 0.190 0.000 2.068 186 M HN 0.274 nan 8.290 nan 0.000 0.466 187 P HA 0.137 nan 4.420 nan 0.000 0.272 187 P C -0.377 177.108 177.300 0.309 0.000 1.230 187 P CA -0.163 63.043 63.100 0.176 0.000 0.788 187 P CB 0.243 31.962 31.700 0.032 0.000 0.949 188 T N -1.319 113.358 114.554 0.206 0.000 2.912 188 T HA 0.672 5.016 4.350 -0.010 0.000 0.280 188 T C 0.009 174.863 174.700 0.257 0.000 0.989 188 T CA -0.863 61.361 62.100 0.206 0.000 0.995 188 T CB 1.110 70.044 68.868 0.111 0.000 1.077 188 T HN 0.552 nan 8.240 nan 0.000 0.531 189 M N 0.894 120.631 119.600 0.230 0.000 2.326 189 M HA 0.552 5.027 4.480 -0.010 0.000 0.292 189 M C -1.503 174.871 176.300 0.124 0.000 1.081 189 M CA -0.660 54.764 55.300 0.206 0.000 0.919 189 M CB 1.924 34.746 32.600 0.370 0.000 1.634 189 M HN 0.701 nan 8.290 nan 0.000 0.451 190 R N 2.927 123.435 120.500 0.013 0.000 2.807 190 R HA 0.595 4.929 4.340 -0.010 0.000 0.276 190 R C -2.076 174.165 176.300 -0.100 0.000 0.979 190 R CA -0.601 55.535 56.100 0.061 0.000 0.928 190 R CB 2.073 32.414 30.300 0.069 0.000 1.191 190 R HN 0.718 nan 8.270 nan 0.000 0.471 191 W N 2.216 123.620 121.300 0.173 0.000 2.656 191 W HA 0.501 5.156 4.660 -0.010 0.000 0.327 191 W C -0.689 175.936 176.519 0.177 0.000 1.041 191 W CA -0.474 56.980 57.345 0.182 0.000 1.229 191 W CB 1.364 30.948 29.460 0.208 0.000 1.397 191 W HN 0.162 nan 8.180 nan 0.000 0.479 192 L N 3.020 124.429 121.223 0.309 0.000 2.342 192 L HA 0.594 4.928 4.340 -0.010 0.000 0.271 192 L C -0.185 176.666 176.870 -0.032 0.000 1.008 192 L CA -1.324 53.607 54.840 0.151 0.000 0.818 192 L CB 1.863 43.943 42.059 0.035 0.000 1.296 192 L HN 0.279 nan 8.230 nan 0.000 0.427 193 K N 2.992 123.271 120.400 -0.201 0.000 2.425 193 K HA 0.271 4.585 4.320 -0.010 0.000 0.259 193 K C -0.558 175.798 176.600 -0.407 0.000 0.978 193 K CA -0.432 55.470 56.287 -0.642 0.000 0.883 193 K CB 0.568 32.544 32.500 -0.873 0.000 1.110 193 K HN 0.675 nan 8.250 nan 0.000 0.436 194 N N 3.355 121.811 118.700 -0.407 0.000 2.738 194 N HA -0.196 4.538 4.740 -0.010 0.000 0.249 194 N C 0.514 175.929 175.510 -0.157 0.000 1.047 194 N CA 1.272 54.171 53.050 -0.252 0.000 0.707 194 N CB -1.351 36.996 38.487 -0.233 0.000 0.937 194 N HN 1.115 nan 8.380 nan 0.000 0.545 195 G N -2.552 106.168 108.800 -0.132 0.000 2.196 195 G HA2 -0.285 3.670 3.960 -0.010 0.000 0.268 195 G HA3 -0.285 3.670 3.960 -0.010 0.000 0.268 195 G C 0.240 175.119 174.900 -0.036 0.000 0.975 195 G CA 1.907 46.962 45.100 -0.075 0.000 0.648 195 G HN 1.062 nan 8.290 nan 0.000 0.538 196 K N 0.243 120.624 120.400 -0.033 0.000 2.295 196 K HA 0.850 5.164 4.320 -0.010 0.000 0.239 196 K C 0.230 176.895 176.600 0.108 0.000 0.991 196 K CA 0.121 56.425 56.287 0.027 0.000 0.845 196 K CB 0.852 33.357 32.500 0.008 0.000 1.197 196 K HN 0.672 nan 8.250 nan 0.000 0.441 197 E N 0.574 120.877 120.200 0.171 0.000 2.502 197 E HA 0.058 4.403 4.350 -0.010 0.000 0.261 197 E C -1.095 175.778 176.600 0.456 0.000 0.974 197 E CA 0.028 56.586 56.400 0.264 0.000 0.936 197 E CB 0.128 29.962 29.700 0.223 0.000 0.926 197 E HN 0.498 nan 8.360 nan 0.000 0.459 198 F N 4.845 124.955 119.950 0.266 0.000 2.334 198 F HA 0.305 4.826 4.527 -0.009 0.000 0.367 198 F C -0.277 175.719 175.800 0.325 0.000 1.115 198 F CA -1.006 57.208 58.000 0.357 0.000 1.116 198 F CB 0.449 39.553 39.000 0.173 0.000 1.230 198 F HN 0.289 nan 8.300 nan 0.000 0.484 199 K N 4.609 125.069 120.400 0.100 0.000 2.118 199 K HA 0.199 4.513 4.320 -0.010 0.000 0.254 199 K C 0.726 177.149 176.600 -0.294 0.000 0.961 199 K CA -0.980 55.145 56.287 -0.269 0.000 0.876 199 K CB 1.430 33.591 32.500 -0.565 0.000 1.077 199 K HN 0.562 nan 8.250 nan 0.000 0.440 200 Q N 1.486 121.093 119.800 -0.321 0.000 2.248 200 Q HA -0.210 4.124 4.340 -0.010 0.000 0.208 200 Q C 1.352 177.240 176.000 -0.186 0.000 0.984 200 Q CA 1.563 57.129 55.803 -0.396 0.000 0.875 200 Q CB 0.044 28.550 28.738 -0.386 0.000 0.910 200 Q HN 0.694 nan 8.270 nan 0.000 0.433 201 E N -0.925 119.181 120.200 -0.158 0.000 2.489 201 E HA -0.107 4.237 4.350 -0.010 0.000 0.193 201 E C 0.723 177.408 176.600 0.142 0.000 1.057 201 E CA 0.204 56.589 56.400 -0.025 0.000 0.866 201 E CB -0.112 29.575 29.700 -0.022 0.000 0.916 201 E HN 0.370 nan 8.360 nan 0.000 0.500 202 H N 2.148 121.336 119.070 0.197 0.000 2.559 202 H HA 0.116 4.666 4.556 -0.009 0.000 0.273 202 H C 0.557 176.067 175.328 0.304 0.000 1.000 202 H CA 0.947 57.177 56.048 0.303 0.000 1.195 202 H CB -0.018 30.072 29.762 0.547 0.000 1.368 202 H HN 0.312 nan 8.280 nan 0.000 0.592 203 R N -0.505 120.206 120.500 0.352 0.000 2.604 203 R HA 0.205 4.539 4.340 -0.010 0.000 0.261 203 R C -1.245 175.145 176.300 0.151 0.000 1.080 203 R CA -0.809 55.450 56.100 0.264 0.000 0.917 203 R CB 0.979 31.487 30.300 0.348 0.000 1.252 203 R HN -0.231 nan 8.270 nan 0.000 0.456 204 I N 2.573 123.208 120.570 0.109 0.000 2.826 204 I HA 0.056 4.221 4.170 -0.010 0.000 0.295 204 I C 1.578 177.721 176.117 0.042 0.000 1.213 204 I CA 1.970 63.307 61.300 0.061 0.000 1.436 204 I CB -0.238 37.793 38.000 0.052 0.000 1.348 204 I HN 1.121 nan 8.210 nan 0.000 0.570 205 G N 4.035 112.838 108.800 0.006 0.000 2.225 205 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.254 205 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.254 205 G C 0.861 175.728 174.900 -0.055 0.000 0.988 205 G CA 0.397 45.485 45.100 -0.020 0.000 0.625 205 G HN 1.639 nan 8.290 nan 0.000 0.527 206 G N -0.599 108.177 108.800 -0.041 0.000 2.564 206 G HA2 0.256 4.210 3.960 -0.010 0.000 0.273 206 G HA3 0.256 4.210 3.960 -0.010 0.000 0.273 206 G C 0.062 174.920 174.900 -0.070 0.000 1.242 206 G CA 1.199 46.216 45.100 -0.139 0.000 0.951 206 G HN 2.313 nan 8.290 nan 0.000 0.564 207 Y N -2.163 118.025 120.300 -0.187 0.000 2.689 207 Y HA 0.863 5.408 4.550 -0.010 0.000 0.333 207 Y C -0.304 175.503 175.900 -0.156 0.000 1.190 207 Y CA -1.319 56.680 58.100 -0.168 0.000 1.063 207 Y CB 1.059 39.389 38.460 -0.217 0.000 1.294 207 Y HN 0.668 nan 8.280 nan 0.000 0.466 208 K N 1.118 121.560 120.400 0.071 0.000 2.385 208 K HA 0.788 5.102 4.320 -0.010 0.000 0.248 208 K C -1.802 174.845 176.600 0.079 0.000 0.955 208 K CA -1.217 55.072 56.287 0.003 0.000 0.816 208 K CB 3.067 35.544 32.500 -0.038 0.000 1.250 208 K HN 0.514 nan 8.250 nan 0.000 0.434 209 V N 2.064 122.013 119.914 0.058 0.000 2.577 209 V HA 0.347 4.462 4.120 -0.010 0.000 0.303 209 V C -0.516 175.589 176.094 0.019 0.000 1.042 209 V CA -0.868 61.475 62.300 0.072 0.000 0.872 209 V CB 1.646 33.569 31.823 0.166 0.000 0.998 209 V HN 0.604 nan 8.190 nan 0.000 0.423 210 R N 3.468 123.972 120.500 0.007 0.000 2.346 210 R HA 0.284 4.618 4.340 -0.010 0.000 0.309 210 R C 1.198 177.418 176.300 -0.133 0.000 1.119 210 R CA -0.031 56.015 56.100 -0.089 0.000 1.112 210 R CB 0.065 30.300 30.300 -0.109 0.000 1.132 210 R HN 0.916 nan 8.270 nan 0.000 0.538 211 N N 1.589 120.187 118.700 -0.169 0.000 2.091 211 N HA -0.282 4.452 4.740 -0.010 0.000 0.193 211 N C 0.495 175.676 175.510 -0.547 0.000 1.021 211 N CA 1.654 54.511 53.050 -0.321 0.000 0.862 211 N CB 0.417 38.725 38.487 -0.299 0.000 1.018 211 N HN 0.405 nan 8.380 nan 0.000 0.429 212 Q N -0.147 119.398 119.800 -0.426 0.000 2.152 212 Q HA -0.139 4.196 4.340 -0.010 0.000 0.206 212 Q C 0.873 176.754 176.000 -0.197 0.000 0.985 212 Q CA 1.464 57.039 55.803 -0.379 0.000 0.863 212 Q CB -0.245 28.245 28.738 -0.413 0.000 0.904 212 Q HN 0.587 nan 8.270 nan 0.000 0.422 213 H N -3.207 115.817 119.070 -0.076 0.000 2.594 213 H HA 0.107 4.657 4.556 -0.010 0.000 0.279 213 H C -0.501 175.005 175.328 0.297 0.000 1.042 213 H CA -0.608 55.511 56.048 0.117 0.000 1.177 213 H CB -0.438 29.389 29.762 0.108 0.000 1.524 213 H HN 0.273 nan 8.280 nan 0.000 0.537 214 W N 2.207 123.662 121.300 0.259 0.000 6.170 214 W HA -0.230 4.424 4.660 -0.010 0.000 0.394 214 W C 0.150 176.922 176.519 0.422 0.000 1.480 214 W CA 0.764 58.293 57.345 0.307 0.000 1.027 214 W CB -2.455 27.161 29.460 0.260 0.000 2.638 214 W HN 0.203 nan 8.180 nan 0.000 1.547 215 S N -0.676 115.308 115.700 0.475 0.000 2.607 215 S HA 0.867 5.332 4.470 -0.010 0.000 0.303 215 S C -0.955 173.733 174.600 0.146 0.000 1.086 215 S CA -1.303 57.124 58.200 0.378 0.000 0.995 215 S CB 2.701 66.046 63.200 0.242 0.000 1.084 215 S HN 0.390 nan 8.310 nan 0.000 0.507 216 L N 1.598 122.698 121.223 -0.204 0.000 2.356 216 L HA 0.745 5.079 4.340 -0.010 0.000 0.277 216 L C -1.851 174.813 176.870 -0.344 0.000 0.996 216 L CA -0.690 53.795 54.840 -0.592 0.000 0.822 216 L CB 1.044 42.145 42.059 -1.597 0.000 1.256 216 L HN 0.761 nan 8.230 nan 0.000 0.413 217 I N 5.822 126.276 120.570 -0.194 0.000 2.406 217 I HA 0.503 4.667 4.170 -0.010 0.000 0.290 217 I C -0.406 175.653 176.117 -0.096 0.000 0.999 217 I CA -0.171 61.035 61.300 -0.157 0.000 1.124 217 I CB 1.815 39.766 38.000 -0.083 0.000 1.289 217 I HN 0.555 nan 8.210 nan 0.000 0.441 218 M N 5.467 124.972 119.600 -0.157 0.000 2.134 218 M HA 0.432 4.906 4.480 -0.010 0.000 0.310 218 M C -0.653 175.594 176.300 -0.089 0.000 0.966 218 M CA -0.530 54.724 55.300 -0.077 0.000 0.922 218 M CB 1.651 34.186 32.600 -0.108 0.000 1.537 218 M HN 0.493 nan 8.290 nan 0.000 0.424 219 E N 1.054 121.229 120.200 -0.042 0.000 2.277 219 E HA 0.362 4.706 4.350 -0.010 0.000 0.274 219 E C -0.129 176.456 176.600 -0.024 0.000 1.022 219 E CA -0.495 55.880 56.400 -0.042 0.000 0.853 219 E CB 1.054 30.734 29.700 -0.033 0.000 1.086 219 E HN 0.695 nan 8.360 nan 0.000 0.397 220 S N 0.122 115.806 115.700 -0.026 0.000 3.447 220 S HA -0.162 4.302 4.470 -0.010 0.000 0.371 220 S C 0.305 174.905 174.600 -0.001 0.000 0.951 220 S CA 0.340 58.533 58.200 -0.011 0.000 1.269 220 S CB -2.092 61.107 63.200 -0.001 0.000 0.919 220 S HN 0.513 nan 8.310 nan 0.000 0.516 221 V N -0.744 119.161 119.914 -0.015 0.000 3.032 221 V HA 0.643 4.757 4.120 -0.010 0.000 0.307 221 V C 0.760 176.867 176.094 0.022 0.000 1.097 221 V CA 0.011 62.310 62.300 -0.001 0.000 1.191 221 V CB 1.059 32.862 31.823 -0.034 0.000 0.964 221 V HN 0.917 nan 8.190 nan 0.000 0.494 222 V N -1.009 118.930 119.914 0.041 0.000 3.160 222 V HA 0.600 4.715 4.120 -0.010 0.000 0.310 222 V C -2.098 174.031 176.094 0.059 0.000 1.181 222 V CA -1.974 60.355 62.300 0.049 0.000 1.047 222 V CB 1.144 32.999 31.823 0.053 0.000 1.068 222 V HN 0.560 nan 8.190 nan 0.000 0.441 223 P HA -0.176 nan 4.420 nan 0.000 0.216 223 P C 1.805 179.145 177.300 0.067 0.000 1.154 223 P CA 2.649 65.784 63.100 0.059 0.000 0.865 223 P CB -0.021 31.709 31.700 0.050 0.000 0.789 224 S N -1.601 114.139 115.700 0.068 0.000 2.500 224 S HA -0.145 4.319 4.470 -0.010 0.000 0.239 224 S C 1.416 176.076 174.600 0.101 0.000 0.989 224 S CA 1.128 59.372 58.200 0.074 0.000 0.951 224 S CB -1.024 62.219 63.200 0.072 0.000 0.759 224 S HN 0.171 nan 8.310 nan 0.000 0.523 225 D N 1.496 121.967 120.400 0.119 0.000 2.363 225 D HA 0.044 4.679 4.640 -0.010 0.000 0.220 225 D C 0.748 177.180 176.300 0.221 0.000 0.994 225 D CA 0.364 54.469 54.000 0.175 0.000 0.890 225 D CB -0.092 40.784 40.800 0.126 0.000 0.906 225 D HN 0.588 nan 8.370 nan 0.000 0.530 226 K N 0.783 121.274 120.400 0.151 0.000 2.527 226 K HA 0.218 4.532 4.320 -0.010 0.000 0.278 226 K C 0.384 177.065 176.600 0.136 0.000 0.981 226 K CA 0.523 56.900 56.287 0.150 0.000 1.009 226 K CB 0.394 32.948 32.500 0.090 0.000 0.895 226 K HN 0.131 nan 8.250 nan 0.000 0.493 227 G N 2.145 111.032 108.800 0.145 0.000 2.369 227 G HA2 -0.065 3.889 3.960 -0.010 0.000 0.293 227 G HA3 -0.065 3.889 3.960 -0.010 0.000 0.293 227 G C -1.684 173.181 174.900 -0.058 0.000 1.301 227 G CA -1.005 44.081 45.100 -0.022 0.000 0.913 227 G HN 0.714 nan 8.290 nan 0.000 0.540 228 N N -0.168 118.364 118.700 -0.280 0.000 2.438 228 N HA 0.573 5.308 4.740 -0.010 0.000 0.282 228 N C -1.533 173.654 175.510 -0.539 0.000 1.037 228 N CA -0.278 52.620 53.050 -0.253 0.000 0.942 228 N CB 1.339 39.709 38.487 -0.196 0.000 1.136 228 N HN 0.376 nan 8.380 nan 0.000 0.481 229 Y N 0.703 120.911 120.300 -0.154 0.000 2.328 229 Y HA 0.322 4.866 4.550 -0.010 0.000 0.336 229 Y C 0.119 175.996 175.900 -0.039 0.000 0.960 229 Y CA -0.633 57.420 58.100 -0.079 0.000 1.134 229 Y CB 1.902 40.306 38.460 -0.092 0.000 1.166 229 Y HN 0.312 nan 8.280 nan 0.000 0.464 230 T N 3.259 117.874 114.554 0.102 0.000 2.824 230 T HA 0.407 4.751 4.350 -0.010 0.000 0.282 230 T C -0.695 173.885 174.700 -0.199 0.000 0.993 230 T CA -0.682 61.373 62.100 -0.075 0.000 0.967 230 T CB 0.245 69.044 68.868 -0.115 0.000 0.960 230 T HN 0.783 nan 8.240 nan 0.000 0.441 231 c N 2.461 120.748 118.600 -0.521 0.000 2.319 231 c HA 0.881 5.445 4.570 -0.010 0.000 0.335 231 c C -0.128 173.762 174.090 -0.334 0.000 1.274 231 c CA -0.836 54.937 56.329 -0.926 0.000 1.806 231 c CB -0.676 41.068 42.510 -1.276 0.000 2.329 231 c HN 0.617 nan 8.230 nan 0.000 0.524 232 V N 5.144 124.906 119.914 -0.253 0.000 2.350 232 V HA 0.493 4.607 4.120 -0.010 0.000 0.285 232 V C -0.001 176.075 176.094 -0.030 0.000 1.014 232 V CA -0.233 62.021 62.300 -0.075 0.000 0.831 232 V CB 1.154 32.946 31.823 -0.052 0.000 1.000 232 V HN 0.875 nan 8.190 nan 0.000 0.433 233 V N 5.466 125.376 119.914 -0.007 0.000 2.483 233 V HA 0.761 4.876 4.120 -0.010 0.000 0.295 233 V C -0.109 175.937 176.094 -0.081 0.000 1.035 233 V CA -0.315 61.965 62.300 -0.034 0.000 0.896 233 V CB 1.767 33.492 31.823 -0.164 0.000 0.986 233 V HN 1.107 nan 8.190 nan 0.000 0.447 234 E N 3.596 123.779 120.200 -0.029 0.000 2.416 234 E HA 0.636 4.981 4.350 -0.010 0.000 0.280 234 E C -1.599 175.001 176.600 0.001 0.000 1.055 234 E CA -1.003 55.376 56.400 -0.035 0.000 0.825 234 E CB 2.278 31.961 29.700 -0.029 0.000 1.312 234 E HN 0.702 nan 8.360 nan 0.000 0.452 235 N N -1.097 117.596 118.700 -0.011 0.000 3.277 235 N HA 0.086 4.820 4.740 -0.010 0.000 0.278 235 N C -0.011 175.439 175.510 -0.101 0.000 1.544 235 N CA -0.290 52.753 53.050 -0.012 0.000 0.869 235 N CB 0.244 38.769 38.487 0.062 0.000 1.584 235 N HN 0.694 nan 8.380 nan 0.000 0.564 236 E N -1.291 118.762 120.200 -0.246 0.000 2.401 236 E HA -0.169 4.175 4.350 -0.010 0.000 0.199 236 E C -0.048 176.209 176.600 -0.571 0.000 1.023 236 E CA 1.207 57.340 56.400 -0.446 0.000 0.859 236 E CB -0.587 28.756 29.700 -0.596 0.000 0.780 236 E HN 0.654 nan 8.360 nan 0.000 0.523 237 Y N 0.448 120.737 120.300 -0.019 0.000 2.507 237 Y HA 0.454 4.998 4.550 -0.010 0.000 0.254 237 Y C 0.924 176.801 175.900 -0.040 0.000 1.171 237 Y CA -0.102 57.981 58.100 -0.027 0.000 1.238 237 Y CB 1.506 39.950 38.460 -0.027 0.000 1.148 237 Y HN 0.184 nan 8.280 nan 0.000 0.525 238 G N -0.893 107.924 108.800 0.029 0.000 2.321 238 G HA2 0.363 4.317 3.960 -0.010 0.000 0.298 238 G HA3 0.363 4.317 3.960 -0.010 0.000 0.298 238 G C -1.692 173.180 174.900 -0.045 0.000 1.385 238 G CA -0.782 44.313 45.100 -0.007 0.000 0.856 238 G HN -0.156 nan 8.290 nan 0.000 0.584 239 S N -0.523 115.139 115.700 -0.063 0.000 2.668 239 S HA 0.716 5.181 4.470 -0.010 0.000 0.277 239 S C -0.523 174.020 174.600 -0.094 0.000 1.170 239 S CA -0.515 57.639 58.200 -0.077 0.000 0.994 239 S CB 0.464 63.636 63.200 -0.047 0.000 1.051 239 S HN 1.349 nan 8.310 nan 0.000 0.484 240 I N 2.722 123.204 120.570 -0.146 0.000 2.934 240 I HA 0.739 4.903 4.170 -0.010 0.000 0.306 240 I C -0.951 175.184 176.117 0.030 0.000 1.110 240 I CA -0.893 60.337 61.300 -0.116 0.000 1.019 240 I CB 2.424 40.233 38.000 -0.319 0.000 1.227 240 I HN 0.664 nan 8.210 nan 0.000 0.434 241 N N 1.745 120.553 118.700 0.180 0.000 2.455 241 N HA 0.491 5.226 4.740 -0.010 0.000 0.278 241 N C -1.735 173.937 175.510 0.271 0.000 1.291 241 N CA -0.630 52.547 53.050 0.211 0.000 0.780 241 N CB 2.494 40.999 38.487 0.030 0.000 1.520 241 N HN 0.907 nan 8.380 nan 0.000 0.486 242 H N -0.988 118.028 119.070 -0.088 0.000 2.974 242 H HA 0.496 5.046 4.556 -0.009 0.000 0.366 242 H C -1.559 173.506 175.328 -0.440 0.000 1.155 242 H CA -0.068 55.780 56.048 -0.334 0.000 1.186 242 H CB 2.041 31.379 29.762 -0.707 0.000 1.799 242 H HN 0.576 nan 8.280 nan 0.000 0.541 243 T N 4.550 118.505 114.554 -0.998 0.000 2.824 243 T HA 0.352 4.696 4.350 -0.010 0.000 0.282 243 T C -1.083 173.156 174.700 -0.768 0.000 0.993 243 T CA -0.480 61.209 62.100 -0.684 0.000 0.967 243 T CB 0.445 69.090 68.868 -0.373 0.000 0.960 243 T HN 0.398 nan 8.240 nan 0.000 0.441 244 Y N 0.093 120.164 120.300 -0.382 0.000 2.446 244 Y HA 0.582 5.126 4.550 -0.010 0.000 0.338 244 Y C 1.087 176.850 175.900 -0.229 0.000 1.055 244 Y CA -1.075 56.794 58.100 -0.386 0.000 1.101 244 Y CB 1.159 39.054 38.460 -0.941 0.000 1.221 244 Y HN 0.895 nan 8.280 nan 0.000 0.460 245 H N 2.557 121.706 119.070 0.132 0.000 2.481 245 H HA 0.672 5.222 4.556 -0.010 0.000 0.333 245 H C -1.629 173.865 175.328 0.276 0.000 1.066 245 H CA -0.991 55.151 56.048 0.155 0.000 1.209 245 H CB 1.700 31.525 29.762 0.105 0.000 1.445 245 H HN 0.572 nan 8.280 nan 0.000 0.488 246 L N 3.057 124.485 121.223 0.342 0.000 2.309 246 L HA 0.610 4.944 4.340 -0.010 0.000 0.282 246 L C -0.970 176.034 176.870 0.223 0.000 1.036 246 L CA -0.668 54.382 54.840 0.351 0.000 0.806 246 L CB 2.020 44.305 42.059 0.376 0.000 1.220 246 L HN 0.801 nan 8.230 nan 0.000 0.429 247 D N 3.238 123.740 120.400 0.170 0.000 2.863 247 D HA 0.454 5.088 4.640 -0.010 0.000 0.245 247 D C -1.421 174.932 176.300 0.088 0.000 1.211 247 D CA -0.028 54.042 54.000 0.116 0.000 0.888 247 D CB 2.485 43.344 40.800 0.099 0.000 1.483 247 D HN 0.324 nan 8.370 nan 0.000 0.533 248 V N 2.685 122.643 119.914 0.074 0.000 2.513 248 V HA 0.551 4.665 4.120 -0.010 0.000 0.299 248 V C 0.050 176.176 176.094 0.054 0.000 1.035 248 V CA -0.736 61.598 62.300 0.057 0.000 0.889 248 V CB 1.958 33.812 31.823 0.052 0.000 0.988 248 V HN 0.321 nan 8.190 nan 0.000 0.440 249 V N 3.816 123.760 119.914 0.050 0.000 2.487 249 V HA 0.404 4.519 4.120 -0.010 0.000 0.298 249 V C -0.154 175.979 176.094 0.064 0.000 1.028 249 V CA -0.743 61.590 62.300 0.056 0.000 0.860 249 V CB 1.895 33.749 31.823 0.052 0.000 0.991 249 V HN 0.908 nan 8.190 nan 0.000 0.427 250 E N 4.568 124.815 120.200 0.078 0.000 2.167 250 E HA 0.402 4.746 4.350 -0.010 0.000 0.284 250 E C -0.479 176.202 176.600 0.135 0.000 1.016 250 E CA -0.724 55.736 56.400 0.099 0.000 0.817 250 E CB 1.130 30.892 29.700 0.103 0.000 1.080 250 E HN 0.396 nan 8.360 nan 0.000 0.397 251 R N 1.704 122.286 120.500 0.137 0.000 2.546 251 R HA 0.319 4.653 4.340 -0.010 0.000 0.266 251 R C -0.675 175.801 176.300 0.293 0.000 1.086 251 R CA -0.630 55.573 56.100 0.171 0.000 1.160 251 R CB 0.416 30.776 30.300 0.101 0.000 1.138 251 R HN 0.594 nan 8.270 nan 0.000 0.567 252 W N 4.149 125.515 121.300 0.110 0.000 2.481 252 W HA 0.367 5.022 4.660 -0.009 0.000 0.285 252 W C -2.122 174.525 176.519 0.214 0.000 1.017 252 W CA -2.231 55.241 57.345 0.212 0.000 1.499 252 W CB 1.230 30.819 29.460 0.215 0.000 1.381 252 W HN 0.363 nan 8.180 nan 0.000 0.390 253 P HA 0.094 nan 4.420 nan 0.000 0.226 253 P C -0.773 176.103 177.300 -0.706 0.000 1.783 253 P CA 0.630 63.525 63.100 -0.342 0.000 0.980 253 P CB -0.025 31.504 31.700 -0.286 0.000 1.967 254 H N -0.384 118.147 119.070 -0.900 0.000 2.907 254 H HA 0.468 5.018 4.556 -0.009 0.000 0.361 254 H C 0.814 175.786 175.328 -0.592 0.000 1.194 254 H CA -0.937 54.553 56.048 -0.930 0.000 1.152 254 H CB 1.303 30.135 29.762 -1.550 0.000 1.867 254 H HN 0.097 nan 8.280 nan 0.000 0.561 255 R N 1.244 121.634 120.500 -0.185 0.000 2.707 255 R HA 0.307 4.641 4.340 -0.010 0.000 0.270 255 R C -2.482 173.870 176.300 0.087 0.000 1.083 255 R CA -1.644 54.429 56.100 -0.044 0.000 1.182 255 R CB -0.288 29.999 30.300 -0.022 0.000 1.084 255 R HN 0.345 nan 8.270 nan 0.000 0.528 256 P HA -0.025 nan 4.420 nan 0.000 0.267 256 P C -0.616 176.791 177.300 0.179 0.000 1.200 256 P CA 0.227 63.431 63.100 0.173 0.000 0.772 256 P CB 0.689 32.417 31.700 0.047 0.000 0.855 257 I N 2.847 123.548 120.570 0.218 0.000 2.436 257 I HA 0.305 4.469 4.170 -0.010 0.000 0.289 257 I C -0.565 175.555 176.117 0.005 0.000 1.010 257 I CA -1.298 60.089 61.300 0.145 0.000 1.098 257 I CB 0.977 39.136 38.000 0.265 0.000 1.266 257 I HN 0.161 nan 8.210 nan 0.000 0.434 258 L N 6.089 127.230 121.223 -0.137 0.000 2.352 258 L HA 0.445 4.780 4.340 -0.010 0.000 0.269 258 L C 0.008 176.864 176.870 -0.023 0.000 1.034 258 L CA -0.782 53.925 54.840 -0.221 0.000 0.806 258 L CB 1.415 43.065 42.059 -0.682 0.000 1.244 258 L HN 0.602 nan 8.230 nan 0.000 0.447 259 Q N 1.434 121.263 119.800 0.049 0.000 2.304 259 Q HA 0.357 4.691 4.340 -0.010 0.000 0.260 259 Q C -0.283 175.860 176.000 0.239 0.000 0.965 259 Q CA -0.594 55.279 55.803 0.117 0.000 0.898 259 Q CB 1.446 30.228 28.738 0.072 0.000 1.196 259 Q HN 0.718 nan 8.270 nan 0.000 0.402 260 A N 3.056 125.980 122.820 0.175 0.000 2.540 260 A HA 0.394 4.708 4.320 -0.010 0.000 0.239 260 A C 1.174 178.793 177.584 0.058 0.000 1.061 260 A CA 0.759 52.848 52.037 0.087 0.000 0.758 260 A CB -0.437 18.582 19.000 0.031 0.000 0.991 260 A HN 1.296 nan 8.150 nan 0.000 0.502 261 G N 0.835 109.637 108.800 0.003 0.000 2.241 261 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.244 261 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.244 261 G C 0.036 175.001 174.900 0.109 0.000 0.998 261 G CA 0.332 45.459 45.100 0.044 0.000 0.621 261 G HN 0.900 nan 8.290 nan 0.000 0.519 262 L N 2.578 123.905 121.223 0.173 0.000 2.329 262 L HA 0.520 4.855 4.340 -0.010 0.000 0.279 262 L C -1.895 175.149 176.870 0.291 0.000 1.014 262 L CA -2.377 52.596 54.840 0.221 0.000 0.814 262 L CB 2.288 44.461 42.059 0.189 0.000 1.257 262 L HN -0.040 nan 8.230 nan 0.000 0.424 263 P HA 0.182 nan 4.420 nan 0.000 0.274 263 P C -0.973 176.511 177.300 0.307 0.000 1.231 263 P CA -0.367 62.949 63.100 0.360 0.000 0.790 263 P CB 1.465 33.466 31.700 0.502 0.000 0.951 264 A N 2.789 125.797 122.820 0.313 0.000 2.293 264 A HA 0.323 4.637 4.320 -0.010 0.000 0.302 264 A C 0.460 178.240 177.584 0.327 0.000 1.119 264 A CA -0.660 51.522 52.037 0.242 0.000 0.823 264 A CB -0.153 18.937 19.000 0.150 0.000 1.097 264 A HN 0.538 nan 8.150 nan 0.000 0.491 265 N N 0.076 118.936 118.700 0.268 0.000 2.416 265 N HA 0.406 5.140 4.740 -0.010 0.000 0.246 265 N C -0.169 175.474 175.510 0.222 0.000 1.260 265 N CA 0.898 54.136 53.050 0.314 0.000 0.897 265 N CB 0.981 39.615 38.487 0.246 0.000 1.110 265 N HN 0.840 nan 8.380 nan 0.000 0.439 266 A N 0.186 123.142 122.820 0.226 0.000 2.475 266 A HA 0.631 4.945 4.320 -0.010 0.000 0.301 266 A C -0.598 177.025 177.584 0.065 0.000 1.059 266 A CA -0.580 51.476 52.037 0.031 0.000 0.710 266 A CB 1.626 20.468 19.000 -0.262 0.000 1.288 266 A HN 0.464 nan 8.150 nan 0.000 0.408 267 S N -0.269 115.440 115.700 0.015 0.000 2.548 267 S HA 0.905 5.369 4.470 -0.010 0.000 0.286 267 S C -0.755 173.847 174.600 0.003 0.000 1.098 267 S CA 0.144 58.366 58.200 0.037 0.000 0.930 267 S CB 1.813 65.038 63.200 0.042 0.000 1.070 267 S HN 1.707 nan 8.310 nan 0.000 0.480 268 T N 1.062 115.628 114.554 0.020 0.000 2.907 268 T HA 0.537 4.882 4.350 -0.010 0.000 0.344 268 T C -1.021 173.684 174.700 0.008 0.000 1.675 268 T CA 0.067 62.165 62.100 -0.003 0.000 1.076 268 T CB 0.346 69.193 68.868 -0.035 0.000 1.483 268 T HN 1.113 nan 8.240 nan 0.000 0.487 269 V N 4.000 123.905 119.914 -0.014 0.000 2.686 269 V HA 0.754 4.868 4.120 -0.010 0.000 0.295 269 V C 1.267 177.302 176.094 -0.099 0.000 1.057 269 V CA -0.187 62.095 62.300 -0.030 0.000 1.012 269 V CB 0.688 32.497 31.823 -0.023 0.000 1.006 269 V HN 1.274 nan 8.190 nan 0.000 0.477 270 V N 2.954 122.741 119.914 -0.212 0.000 2.975 270 V HA 0.420 4.535 4.120 -0.010 0.000 0.300 270 V C 1.518 177.508 176.094 -0.173 0.000 1.186 270 V CA 0.628 62.743 62.300 -0.309 0.000 1.311 270 V CB -0.222 31.278 31.823 -0.537 0.000 0.917 270 V HN 2.900 nan 8.190 nan 0.000 0.512 271 G N 1.955 110.670 108.800 -0.143 0.000 2.234 271 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.260 271 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.260 271 G C 0.755 175.613 174.900 -0.071 0.000 0.987 271 G CA 0.256 45.300 45.100 -0.092 0.000 0.625 271 G HN 2.016 nan 8.290 nan 0.000 0.532 272 G N -0.435 108.322 108.800 -0.073 0.000 2.599 272 G HA2 0.505 4.460 3.960 -0.010 0.000 0.264 272 G HA3 0.505 4.460 3.960 -0.010 0.000 0.264 272 G C -0.664 174.201 174.900 -0.059 0.000 1.200 272 G CA 0.242 45.306 45.100 -0.060 0.000 0.896 272 G HN 0.212 nan 8.290 nan 0.000 0.536 273 D N -1.595 118.770 120.400 -0.060 0.000 2.268 273 D HA 0.655 5.290 4.640 -0.010 0.000 0.249 273 D C -0.386 175.859 176.300 -0.091 0.000 1.008 273 D CA -0.122 53.841 54.000 -0.062 0.000 0.939 273 D CB 2.194 42.964 40.800 -0.051 0.000 1.170 273 D HN 0.240 nan 8.370 nan 0.000 0.468 274 V N 0.211 120.053 119.914 -0.119 0.000 3.225 274 V HA 0.489 4.604 4.120 -0.010 0.000 0.293 274 V C -1.780 174.124 176.094 -0.318 0.000 1.405 274 V CA -0.607 61.550 62.300 -0.239 0.000 1.038 274 V CB 2.224 33.858 31.823 -0.316 0.000 1.123 274 V HN 0.772 nan 8.190 nan 0.000 0.447 275 E N 3.077 122.980 120.200 -0.494 0.000 2.429 275 E HA 0.716 5.061 4.350 -0.010 0.000 0.276 275 E C -2.094 174.025 176.600 -0.802 0.000 0.953 275 E CA -0.760 55.309 56.400 -0.552 0.000 0.787 275 E CB 2.575 32.063 29.700 -0.354 0.000 1.307 275 E HN 0.330 nan 8.360 nan 0.000 0.458 276 F N 0.653 120.371 119.950 -0.386 0.000 2.536 276 F HA 0.408 4.930 4.527 -0.008 0.000 0.322 276 F C -0.646 175.094 175.800 -0.099 0.000 1.144 276 F CA -0.834 57.032 58.000 -0.223 0.000 0.924 276 F CB 2.186 41.026 39.000 -0.268 0.000 1.181 276 F HN 0.268 nan 8.300 nan 0.000 0.438 277 V N 2.218 122.298 119.914 0.277 0.000 2.713 277 V HA 0.564 4.678 4.120 -0.010 0.000 0.307 277 V C -0.655 175.685 176.094 0.410 0.000 1.052 277 V CA -0.795 61.680 62.300 0.292 0.000 0.967 277 V CB 1.955 33.856 31.823 0.130 0.000 1.019 277 V HN 0.931 nan 8.190 nan 0.000 0.459 278 c N 4.817 123.613 118.600 0.326 0.000 2.505 278 c HA 0.672 5.237 4.570 -0.010 0.000 0.342 278 c C -0.717 173.404 174.090 0.052 0.000 1.121 278 c CA -0.998 55.408 56.329 0.129 0.000 1.306 278 c CB 0.782 43.208 42.510 -0.140 0.000 1.897 278 c HN 0.879 nan 8.230 nan 0.000 0.446 279 K N 4.232 124.655 120.400 0.038 0.000 2.263 279 K HA 0.741 5.055 4.320 -0.010 0.000 0.272 279 K C -0.804 175.789 176.600 -0.012 0.000 1.033 279 K CA -0.250 56.051 56.287 0.022 0.000 0.884 279 K CB 1.145 33.667 32.500 0.038 0.000 1.107 279 K HN 0.608 nan 8.250 nan 0.000 0.460 280 V N 5.028 124.932 119.914 -0.017 0.000 2.628 280 V HA 0.455 4.569 4.120 -0.010 0.000 0.306 280 V C -1.194 174.918 176.094 0.030 0.000 1.045 280 V CA -0.973 61.311 62.300 -0.026 0.000 0.905 280 V CB 1.443 33.222 31.823 -0.073 0.000 0.997 280 V HN 0.683 nan 8.190 nan 0.000 0.436 281 Y N 2.778 123.018 120.300 -0.100 0.000 2.406 281 Y HA 0.758 5.302 4.550 -0.010 0.000 0.340 281 Y C -0.298 175.535 175.900 -0.111 0.000 0.975 281 Y CA -0.275 57.733 58.100 -0.155 0.000 1.056 281 Y CB 2.068 40.362 38.460 -0.276 0.000 1.210 281 Y HN 0.691 nan 8.280 nan 0.000 0.448 282 S N 4.155 119.252 115.700 -1.005 0.000 2.543 282 S HA 0.206 4.671 4.470 -0.010 0.000 0.274 282 S C -0.619 173.691 174.600 -0.482 0.000 1.149 282 S CA -0.531 57.378 58.200 -0.484 0.000 0.866 282 S CB 1.272 64.422 63.200 -0.084 0.000 1.111 282 S HN 0.899 nan 8.310 nan 0.000 0.457 283 D N 2.628 122.994 120.400 -0.057 0.000 2.178 283 D HA 0.266 4.900 4.640 -0.010 0.000 0.217 283 D C 0.981 177.288 176.300 0.010 0.000 0.992 283 D CA 1.247 55.255 54.000 0.012 0.000 0.895 283 D CB -0.495 40.444 40.800 0.232 0.000 1.031 283 D HN 0.823 nan 8.370 nan 0.000 0.453 284 A N 0.690 123.540 122.820 0.050 0.000 2.520 284 A HA 0.085 4.400 4.320 -0.010 0.000 0.235 284 A C 0.247 177.834 177.584 0.004 0.000 1.065 284 A CA -0.002 52.048 52.037 0.021 0.000 0.764 284 A CB -0.032 18.978 19.000 0.016 0.000 1.002 284 A HN 0.337 nan 8.150 nan 0.000 0.502 285 Q N 1.576 121.378 119.800 0.003 0.000 2.263 285 Q HA 0.225 4.560 4.340 -0.010 0.000 0.289 285 Q C -2.035 173.973 176.000 0.013 0.000 1.061 285 Q CA -0.404 55.401 55.803 0.003 0.000 0.927 285 Q CB 0.372 29.117 28.738 0.013 0.000 1.154 285 Q HN 0.578 nan 8.270 nan 0.000 0.378 286 P HA 0.177 nan 4.420 nan 0.000 0.287 286 P C -1.391 175.933 177.300 0.039 0.000 1.270 286 P CA -0.449 62.657 63.100 0.011 0.000 0.844 286 P CB 1.196 32.879 31.700 -0.029 0.000 1.068 287 H N 2.998 122.048 119.070 -0.032 0.000 2.539 287 H HA 0.446 4.996 4.556 -0.009 0.000 0.332 287 H C -0.914 174.381 175.328 -0.054 0.000 1.031 287 H CA -0.644 55.385 56.048 -0.033 0.000 1.206 287 H CB 0.700 30.447 29.762 -0.025 0.000 1.446 287 H HN 0.297 nan 8.280 nan 0.000 0.496 288 I N 5.173 125.370 120.570 -0.622 0.000 2.441 288 I HA 0.256 4.420 4.170 -0.010 0.000 0.295 288 I C -0.447 175.340 176.117 -0.550 0.000 0.994 288 I CA -0.722 60.286 61.300 -0.488 0.000 1.144 288 I CB 1.980 39.777 38.000 -0.338 0.000 1.314 288 I HN 0.585 nan 8.210 nan 0.000 0.445 289 Q N 4.025 123.591 119.800 -0.391 0.000 2.418 289 Q HA 0.481 4.815 4.340 -0.010 0.000 0.282 289 Q C -2.242 173.625 176.000 -0.222 0.000 1.044 289 Q CA -1.010 54.674 55.803 -0.198 0.000 0.813 289 Q CB 1.909 30.619 28.738 -0.047 0.000 1.428 289 Q HN 0.522 nan 8.270 nan 0.000 0.402 290 W N 1.898 123.177 121.300 -0.036 0.000 2.478 290 W HA 0.675 5.330 4.660 -0.007 0.000 0.318 290 W C -0.558 175.928 176.519 -0.056 0.000 1.062 290 W CA -0.439 56.892 57.345 -0.024 0.000 1.210 290 W CB 1.338 30.813 29.460 0.025 0.000 1.325 290 W HN 0.455 nan 8.180 nan 0.000 0.496 291 I N 3.084 123.728 120.570 0.124 0.000 2.545 291 I HA 0.598 4.762 4.170 -0.010 0.000 0.292 291 I C -0.006 176.026 176.117 -0.141 0.000 1.040 291 I CA -1.269 60.001 61.300 -0.050 0.000 1.068 291 I CB 1.298 39.196 38.000 -0.170 0.000 1.251 291 I HN 0.330 nan 8.210 nan 0.000 0.424 292 K N 2.953 123.204 120.400 -0.249 0.000 2.164 292 K HA 0.576 4.890 4.320 -0.010 0.000 0.258 292 K C -0.942 175.496 176.600 -0.269 0.000 0.951 292 K CA -0.731 55.305 56.287 -0.418 0.000 0.844 292 K CB 0.720 32.865 32.500 -0.591 0.000 1.099 292 K HN 0.628 nan 8.250 nan 0.000 0.435 293 H N 0.039 118.904 119.070 -0.341 0.000 2.690 293 H HA 0.490 5.040 4.556 -0.010 0.000 0.314 293 H C 0.212 175.441 175.328 -0.164 0.000 1.069 293 H CA -0.230 55.683 56.048 -0.226 0.000 1.436 293 H CB 1.062 30.690 29.762 -0.224 0.000 1.462 293 H HN 0.417 nan 8.280 nan 0.000 0.511 308 Y N 2.776 123.037 120.300 -0.065 0.000 2.637 308 Y HA 0.538 5.082 4.550 -0.010 0.000 0.350 308 Y C 0.025 175.837 175.900 -0.145 0.000 1.069 308 Y CA -0.462 57.589 58.100 -0.081 0.000 1.397 308 Y CB 0.327 38.760 38.460 -0.045 0.000 1.163 308 Y HN 0.394 nan 8.280 nan 0.000 0.527 309 L N 3.869 124.985 121.223 -0.178 0.000 2.342 309 L HA 0.635 4.969 4.340 -0.010 0.000 0.271 309 L C -0.091 176.680 176.870 -0.166 0.000 1.008 309 L CA -1.209 53.482 54.840 -0.249 0.000 0.818 309 L CB 2.520 44.393 42.059 -0.310 0.000 1.296 309 L HN 0.729 nan 8.230 nan 0.000 0.427 310 K N 1.677 121.978 120.400 -0.166 0.000 2.507 310 K HA 0.438 4.752 4.320 -0.010 0.000 0.252 310 K C -1.422 175.131 176.600 -0.079 0.000 0.943 310 K CA -0.593 55.632 56.287 -0.103 0.000 0.808 310 K CB 2.186 34.634 32.500 -0.087 0.000 1.142 310 K HN 0.341 nan 8.250 nan 0.000 0.426 311 V N 6.949 126.838 119.914 -0.041 0.000 2.415 311 V HA 0.050 4.164 4.120 -0.010 0.000 0.267 311 V C 1.208 177.323 176.094 0.034 0.000 1.042 311 V CA 0.101 62.403 62.300 0.003 0.000 1.000 311 V CB 0.665 32.499 31.823 0.018 0.000 1.015 311 V HN 0.819 nan 8.190 nan 0.000 0.478 312 L N 3.682 124.948 121.223 0.072 0.000 2.354 312 L HA 0.306 4.640 4.340 -0.010 0.000 0.212 312 L C 0.956 177.896 176.870 0.117 0.000 1.091 312 L CA 0.685 55.578 54.840 0.088 0.000 0.828 312 L CB 0.024 42.148 42.059 0.108 0.000 0.973 312 L HN 0.564 nan 8.230 nan 0.000 0.461 313 K N 0.079 120.581 120.400 0.170 0.000 2.569 313 K HA 0.638 4.953 4.320 -0.010 0.000 0.259 313 K C -2.026 174.684 176.600 0.183 0.000 0.932 313 K CA -0.405 55.995 56.287 0.188 0.000 0.833 313 K CB 2.243 34.892 32.500 0.249 0.000 1.340 313 K HN -0.115 nan 8.250 nan 0.000 0.429 314 A N 2.257 125.158 122.820 0.136 0.000 2.408 314 A HA 0.762 5.077 4.320 -0.010 0.000 0.295 314 A C -0.847 176.801 177.584 0.107 0.000 1.040 314 A CA -0.398 51.703 52.037 0.107 0.000 0.707 314 A CB 1.465 20.578 19.000 0.188 0.000 1.235 314 A HN 0.831 nan 8.150 nan 0.000 0.418 315 A N 1.074 123.876 122.820 -0.030 0.000 2.507 315 A HA 0.664 4.979 4.320 -0.010 0.000 0.235 315 A C 0.912 178.609 177.584 0.188 0.000 1.070 315 A CA 0.961 53.011 52.037 0.021 0.000 0.768 315 A CB 0.079 19.002 19.000 -0.129 0.000 1.011 315 A HN 2.707 nan 8.150 nan 0.000 0.502 316 G N -1.611 107.265 108.800 0.127 0.000 2.315 316 G HA2 0.476 4.430 3.960 -0.010 0.000 0.294 316 G HA3 0.476 4.430 3.960 -0.010 0.000 0.294 316 G C 0.400 175.343 174.900 0.072 0.000 1.300 316 G CA 0.374 45.542 45.100 0.113 0.000 0.843 316 G HN 1.764 nan 8.290 nan 0.000 0.527 317 V N -1.676 118.271 119.914 0.054 0.000 2.594 317 V HA -0.082 4.032 4.120 -0.010 0.000 0.253 317 V C 1.709 177.827 176.094 0.041 0.000 1.069 317 V CA 2.462 64.786 62.300 0.041 0.000 1.082 317 V CB -0.894 30.947 31.823 0.030 0.000 0.680 317 V HN 0.606 nan 8.190 nan 0.000 0.469 318 N N -0.038 118.690 118.700 0.046 0.000 2.392 318 N HA 0.066 4.801 4.740 -0.010 0.000 0.177 318 N C 0.037 175.578 175.510 0.052 0.000 1.066 318 N CA 0.772 53.848 53.050 0.044 0.000 0.895 318 N CB 0.355 38.866 38.487 0.041 0.000 0.988 318 N HN 0.492 nan 8.380 nan 0.000 0.457 319 T N 0.706 115.298 114.554 0.062 0.000 3.410 319 T HA 0.175 4.520 4.350 -0.010 0.000 0.328 319 T C -0.162 174.578 174.700 0.067 0.000 1.567 319 T CA -0.470 61.673 62.100 0.070 0.000 1.626 319 T CB 0.880 69.799 68.868 0.084 0.000 0.939 319 T HN -0.106 nan 8.240 nan 0.000 0.656 320 T N 2.632 117.221 114.554 0.058 0.000 2.908 320 T HA -0.037 4.307 4.350 -0.010 0.000 0.325 320 T C 1.219 175.949 174.700 0.051 0.000 1.092 320 T CA 0.053 62.184 62.100 0.051 0.000 1.125 320 T CB 0.374 69.269 68.868 0.045 0.000 1.016 320 T HN 0.396 nan 8.240 nan 0.000 0.550 321 D N 2.240 122.664 120.400 0.039 0.000 2.263 321 D HA -0.075 4.559 4.640 -0.010 0.000 0.208 321 D C 2.346 178.674 176.300 0.047 0.000 0.971 321 D CA 1.318 55.338 54.000 0.032 0.000 0.867 321 D CB -0.292 40.517 40.800 0.016 0.000 0.929 321 D HN 0.693 nan 8.370 nan 0.000 0.492 322 K N 1.620 122.049 120.400 0.048 0.000 2.127 322 K HA -0.190 4.125 4.320 -0.010 0.000 0.208 322 K C 1.674 178.316 176.600 0.070 0.000 1.047 322 K CA 1.863 58.181 56.287 0.052 0.000 0.927 322 K CB -0.638 31.891 32.500 0.047 0.000 0.716 322 K HN 0.494 nan 8.250 nan 0.000 0.450 323 E N -1.296 118.954 120.200 0.083 0.000 2.714 323 E HA 0.114 4.458 4.350 -0.010 0.000 0.219 323 E C 1.218 177.899 176.600 0.135 0.000 0.979 323 E CA 0.007 56.473 56.400 0.110 0.000 1.092 323 E CB -0.144 29.626 29.700 0.118 0.000 1.049 323 E HN 0.337 nan 8.360 nan 0.000 0.487 324 I N 1.785 122.437 120.570 0.136 0.000 2.761 324 I HA -0.036 4.128 4.170 -0.010 0.000 0.261 324 I C 1.748 178.068 176.117 0.339 0.000 1.198 324 I CA 1.093 62.516 61.300 0.205 0.000 1.482 324 I CB 0.069 38.132 38.000 0.105 0.000 1.100 324 I HN -0.005 nan 8.210 nan 0.000 0.445 325 E N -0.542 119.792 120.200 0.224 0.000 2.347 325 E HA -0.028 4.316 4.350 -0.010 0.000 0.196 325 E C 0.356 177.205 176.600 0.414 0.000 1.008 325 E CA 0.261 56.813 56.400 0.254 0.000 0.852 325 E CB 0.344 30.116 29.700 0.121 0.000 0.783 325 E HN 0.247 nan 8.360 nan 0.000 0.505 326 V N 1.360 121.413 119.914 0.232 0.000 2.540 326 V HA 0.392 4.506 4.120 -0.010 0.000 0.302 326 V C -1.476 174.359 176.094 -0.431 0.000 1.035 326 V CA -0.916 61.337 62.300 -0.078 0.000 0.873 326 V CB 1.686 33.350 31.823 -0.265 0.000 0.992 326 V HN 0.011 nan 8.190 nan 0.000 0.428 327 L N 7.830 128.543 121.223 -0.850 0.000 2.325 327 L HA 0.665 4.999 4.340 -0.010 0.000 0.281 327 L C -1.400 175.052 176.870 -0.698 0.000 1.004 327 L CA -0.039 54.224 54.840 -0.962 0.000 0.823 327 L CB 1.514 42.568 42.059 -1.676 0.000 1.236 327 L HN 0.665 nan 8.230 nan 0.000 0.415 328 Y N 5.214 125.371 120.300 -0.238 0.000 2.387 328 Y HA 0.687 5.235 4.550 -0.004 0.000 0.330 328 Y C -0.068 175.755 175.900 -0.128 0.000 1.133 328 Y CA -0.691 57.305 58.100 -0.173 0.000 1.152 328 Y CB 1.683 40.071 38.460 -0.119 0.000 1.215 328 Y HN 0.372 nan 8.280 nan 0.000 0.466 329 I N 2.487 123.084 120.570 0.044 0.000 2.540 329 I HA 0.448 4.612 4.170 -0.010 0.000 0.280 329 I C -0.087 176.030 176.117 0.001 0.000 1.083 329 I CA -0.601 60.711 61.300 0.020 0.000 1.080 329 I CB 1.068 39.067 38.000 -0.002 0.000 1.205 329 I HN 0.749 nan 8.210 nan 0.000 0.459 330 R N 2.907 123.410 120.500 0.005 0.000 2.500 330 R HA 0.645 4.980 4.340 -0.010 0.000 0.275 330 R C 0.847 177.136 176.300 -0.019 0.000 1.051 330 R CA 0.285 56.374 56.100 -0.019 0.000 1.088 330 R CB -0.169 30.113 30.300 -0.031 0.000 1.063 330 R HN 1.043 nan 8.270 nan 0.000 0.511 331 N N -0.043 118.638 118.700 -0.032 0.000 2.669 331 N HA 0.003 4.737 4.740 -0.010 0.000 0.266 331 N C 0.564 176.055 175.510 -0.032 0.000 1.024 331 N CA 1.210 54.238 53.050 -0.037 0.000 0.766 331 N CB -2.325 36.144 38.487 -0.031 0.000 0.898 331 N HN 2.200 nan 8.380 nan 0.000 0.548 332 V N -1.580 118.314 119.914 -0.035 0.000 2.872 332 V HA 0.755 4.869 4.120 -0.010 0.000 0.307 332 V C 0.995 177.059 176.094 -0.051 0.000 1.072 332 V CA 0.583 62.873 62.300 -0.017 0.000 1.148 332 V CB 1.132 32.947 31.823 -0.013 0.000 0.954 332 V HN 1.565 nan 8.190 nan 0.000 0.490 333 T N 0.861 115.406 114.554 -0.016 0.000 2.910 333 T HA 0.547 4.891 4.350 -0.010 0.000 0.287 333 T C 0.405 175.122 174.700 0.028 0.000 1.050 333 T CA -0.485 61.579 62.100 -0.060 0.000 1.011 333 T CB 1.347 70.216 68.868 0.003 0.000 1.195 333 T HN 0.455 nan 8.240 nan 0.000 0.540 334 F N 0.503 120.487 119.950 0.058 0.000 2.408 334 F HA 0.052 4.575 4.527 -0.007 0.000 0.300 334 F C 3.013 178.860 175.800 0.078 0.000 1.090 334 F CA 1.077 59.116 58.000 0.066 0.000 1.427 334 F CB -0.279 38.752 39.000 0.051 0.000 1.070 334 F HN 0.907 nan 8.300 nan 0.000 0.549 335 E N 0.240 120.586 120.200 0.243 0.000 2.107 335 E HA -0.195 4.149 4.350 -0.010 0.000 0.191 335 E C 1.579 178.284 176.600 0.176 0.000 0.982 335 E CA 1.558 58.061 56.400 0.172 0.000 0.809 335 E CB -0.740 29.032 29.700 0.121 0.000 0.756 335 E HN 0.356 nan 8.360 nan 0.000 0.459 336 D N 0.480 120.994 120.400 0.191 0.000 2.218 336 D HA 0.061 4.696 4.640 -0.010 0.000 0.204 336 D C 1.305 177.816 176.300 0.350 0.000 0.976 336 D CA 0.913 55.065 54.000 0.254 0.000 0.853 336 D CB -0.562 40.369 40.800 0.218 0.000 0.939 336 D HN 0.565 nan 8.370 nan 0.000 0.481 337 A N 0.300 123.303 122.820 0.306 0.000 2.521 337 A HA 0.430 4.744 4.320 -0.010 0.000 0.237 337 A C 1.110 178.899 177.584 0.341 0.000 1.087 337 A CA 0.934 53.174 52.037 0.339 0.000 0.777 337 A CB 0.045 19.226 19.000 0.301 0.000 1.035 337 A HN 0.398 nan 8.150 nan 0.000 0.510 338 G N -0.653 108.384 108.800 0.394 0.000 2.331 338 G HA2 0.246 4.200 3.960 -0.010 0.000 0.402 338 G HA3 0.246 4.200 3.960 -0.010 0.000 0.402 338 G C -0.681 174.274 174.900 0.091 0.000 1.275 338 G CA -0.106 45.157 45.100 0.272 0.000 1.003 338 G HN 1.110 nan 8.290 nan 0.000 0.500 339 E N -0.065 119.910 120.200 -0.374 0.000 2.115 339 E HA 0.577 4.921 4.350 -0.010 0.000 0.282 339 E C -1.052 175.280 176.600 -0.447 0.000 0.987 339 E CA -0.618 55.277 56.400 -0.842 0.000 0.797 339 E CB 0.479 29.240 29.700 -1.565 0.000 1.086 339 E HN 0.387 nan 8.360 nan 0.000 0.397 340 Y N 2.292 122.312 120.300 -0.466 0.000 2.361 340 Y HA 0.342 4.887 4.550 -0.009 0.000 0.332 340 Y C 0.223 175.994 175.900 -0.214 0.000 1.101 340 Y CA -0.518 57.380 58.100 -0.336 0.000 1.137 340 Y CB 2.245 40.272 38.460 -0.721 0.000 1.207 340 Y HN 0.341 nan 8.280 nan 0.000 0.463 341 T N 2.044 116.644 114.554 0.077 0.000 2.886 341 T HA 0.273 4.618 4.350 -0.010 0.000 0.292 341 T C -1.337 173.364 174.700 0.001 0.000 1.012 341 T CA -0.605 61.531 62.100 0.061 0.000 0.982 341 T CB 1.160 70.043 68.868 0.026 0.000 1.018 341 T HN 0.753 nan 8.240 nan 0.000 0.451 342 c N 5.255 123.770 118.600 -0.141 0.000 2.255 342 c HA 0.792 5.356 4.570 -0.010 0.000 0.326 342 c C -0.403 173.529 174.090 -0.262 0.000 1.258 342 c CA -0.766 55.235 56.329 -0.547 0.000 1.676 342 c CB -1.622 40.395 42.510 -0.821 0.000 2.314 342 c HN 0.808 nan 8.230 nan 0.000 0.509 343 L N 7.009 128.075 121.223 -0.262 0.000 2.305 343 L HA 0.829 5.164 4.340 -0.010 0.000 0.284 343 L C -0.115 176.669 176.870 -0.143 0.000 1.013 343 L CA -0.042 54.738 54.840 -0.099 0.000 0.819 343 L CB 1.239 43.251 42.059 -0.079 0.000 1.227 343 L HN 0.827 nan 8.230 nan 0.000 0.417 344 A N 3.447 126.215 122.820 -0.086 0.000 2.343 344 A HA 0.943 5.258 4.320 -0.010 0.000 0.316 344 A C -0.258 177.320 177.584 -0.010 0.000 1.104 344 A CA 0.062 52.047 52.037 -0.087 0.000 0.768 344 A CB 1.320 20.250 19.000 -0.116 0.000 1.213 344 A HN 1.024 nan 8.150 nan 0.000 0.456 345 G N 1.270 110.082 108.800 0.021 0.000 2.706 345 G HA2 0.592 4.547 3.960 -0.010 0.000 0.297 345 G HA3 0.592 4.547 3.960 -0.010 0.000 0.297 345 G C -1.130 173.797 174.900 0.046 0.000 1.403 345 G CA -0.625 44.500 45.100 0.042 0.000 0.954 345 G HN 1.117 nan 8.290 nan 0.000 0.500 346 N N -1.865 116.851 118.700 0.026 0.000 3.102 346 N HA 0.446 5.180 4.740 -0.010 0.000 0.299 346 N C 1.372 176.882 175.510 -0.001 0.000 1.482 346 N CA -0.011 53.049 53.050 0.018 0.000 0.785 346 N CB 0.842 39.339 38.487 0.016 0.000 1.680 346 N HN 0.498 nan 8.380 nan 0.000 0.594 347 S N -0.496 115.198 115.700 -0.010 0.000 2.383 347 S HA -0.136 4.328 4.470 -0.010 0.000 0.229 347 S C 1.576 176.155 174.600 -0.034 0.000 1.030 347 S CA 0.928 59.115 58.200 -0.022 0.000 1.002 347 S CB -0.898 62.287 63.200 -0.024 0.000 0.829 347 S HN 0.536 nan 8.310 nan 0.000 0.467 348 I N 1.456 121.999 120.570 -0.045 0.000 2.233 348 I HA 0.218 4.382 4.170 -0.010 0.000 0.243 348 I C 1.611 177.696 176.117 -0.054 0.000 1.093 348 I CA 0.941 62.200 61.300 -0.069 0.000 1.380 348 I CB -0.584 37.348 38.000 -0.114 0.000 1.067 348 I HN 0.587 nan 8.210 nan 0.000 0.413 349 G N -0.174 108.606 108.800 -0.034 0.000 2.489 349 G HA2 0.550 4.505 3.960 -0.010 0.000 0.305 349 G HA3 0.550 4.505 3.960 -0.010 0.000 0.305 349 G C -1.592 173.312 174.900 0.007 0.000 1.311 349 G CA -0.604 44.486 45.100 -0.016 0.000 0.813 349 G HN -0.073 nan 8.290 nan 0.000 0.480 350 I N 0.340 120.924 120.570 0.024 0.000 2.603 350 I HA 0.662 4.826 4.170 -0.010 0.000 0.300 350 I C -0.228 175.920 176.117 0.051 0.000 1.017 350 I CA -0.659 60.673 61.300 0.052 0.000 1.098 350 I CB 2.376 40.427 38.000 0.085 0.000 1.279 350 I HN 0.422 nan 8.210 nan 0.000 0.437 351 S N 4.550 120.280 115.700 0.050 0.000 2.556 351 S HA 0.786 5.250 4.470 -0.010 0.000 0.271 351 S C -1.218 173.399 174.600 0.028 0.000 1.135 351 S CA -0.588 57.590 58.200 -0.036 0.000 0.858 351 S CB 2.196 65.349 63.200 -0.078 0.000 1.114 351 S HN 0.497 nan 8.310 nan 0.000 0.468 352 F N -0.756 119.160 119.950 -0.057 0.000 2.665 352 F HA 0.638 5.160 4.527 -0.010 0.000 0.308 352 F C -1.307 174.552 175.800 0.097 0.000 1.112 352 F CA -0.797 57.163 58.000 -0.066 0.000 0.972 352 F CB 0.894 39.872 39.000 -0.037 0.000 1.295 352 F HN 0.642 nan 8.300 nan 0.000 0.440 353 H N 0.823 120.002 119.070 0.182 0.000 2.589 353 H HA 0.694 5.245 4.556 -0.010 0.000 0.351 353 H C -1.072 174.351 175.328 0.157 0.000 1.074 353 H CA -1.236 54.885 56.048 0.122 0.000 1.203 353 H CB 2.287 32.074 29.762 0.040 0.000 1.558 353 H HN 0.773 nan 8.280 nan 0.000 0.522 354 S N 1.485 117.335 115.700 0.249 0.000 2.537 354 S HA 0.764 5.228 4.470 -0.010 0.000 0.301 354 S C -0.509 174.113 174.600 0.037 0.000 1.092 354 S CA -0.766 57.475 58.200 0.070 0.000 1.048 354 S CB 1.942 65.105 63.200 -0.062 0.000 1.053 354 S HN 0.739 nan 8.310 nan 0.000 0.501 355 A N 1.616 124.408 122.820 -0.046 0.000 2.479 355 A HA 0.799 5.114 4.320 -0.010 0.000 0.296 355 A C -1.931 175.667 177.584 0.023 0.000 1.121 355 A CA -0.686 51.402 52.037 0.085 0.000 0.743 355 A CB 1.196 20.292 19.000 0.161 0.000 1.323 355 A HN 0.779 nan 8.150 nan 0.000 0.415 356 W N 1.265 122.656 121.300 0.150 0.000 2.600 356 W HA 0.502 5.155 4.660 -0.010 0.000 0.325 356 W C -1.360 175.315 176.519 0.259 0.000 1.034 356 W CA -0.600 56.848 57.345 0.172 0.000 1.226 356 W CB 1.883 31.409 29.460 0.110 0.000 1.379 356 W HN 0.612 nan 8.180 nan 0.000 0.466 357 L N 4.622 126.168 121.223 0.538 0.000 2.264 357 L HA 0.481 4.816 4.340 -0.010 0.000 0.289 357 L C -0.072 177.017 176.870 0.365 0.000 1.044 357 L CA 0.527 55.627 54.840 0.433 0.000 0.807 357 L CB 1.259 43.540 42.059 0.370 0.000 1.192 357 L HN 0.164 nan 8.230 nan 0.000 0.425 358 T N 5.028 119.735 114.554 0.255 0.000 2.770 358 T HA 0.525 4.870 4.350 -0.010 0.000 0.283 358 T C -0.537 174.269 174.700 0.176 0.000 0.988 358 T CA -0.372 61.852 62.100 0.207 0.000 0.957 358 T CB 1.164 70.118 68.868 0.143 0.000 0.930 358 T HN 0.355 nan 8.240 nan 0.000 0.443 359 V N 5.655 125.706 119.914 0.228 0.000 2.370 359 V HA 0.475 4.589 4.120 -0.010 0.000 0.279 359 V C 0.006 176.309 176.094 0.348 0.000 1.029 359 V CA -0.796 61.648 62.300 0.240 0.000 0.870 359 V CB 1.007 33.005 31.823 0.291 0.000 0.984 359 V HN 0.724 nan 8.190 nan 0.000 0.451 360 L N 6.069 127.430 121.223 0.231 0.000 2.334 360 L HA 0.708 5.043 4.340 -0.010 0.000 0.270 360 L C -1.695 175.326 176.870 0.251 0.000 1.018 360 L CA -1.572 53.420 54.840 0.254 0.000 0.811 360 L CB 1.629 43.764 42.059 0.127 0.000 1.271 360 L HN 0.535 nan 8.230 nan 0.000 0.443 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.263 63.100 0.271 0.000 0.800 361 P CB 0.000 31.869 31.700 0.281 0.000 0.726