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_H 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 0.000 175.487 175.510 -0.038 0.000 1.280 150 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 150 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 151 K N 1.566 121.928 120.400 -0.063 0.000 2.339 151 K HA 0.773 5.093 4.320 -0.001 0.000 0.286 151 K C 0.520 176.960 176.600 -0.266 0.000 1.050 151 K CA 0.342 56.593 56.287 -0.060 0.000 0.956 151 K CB 0.109 32.608 32.500 -0.002 0.000 0.990 151 K HN 1.233 nan 8.250 nan 0.000 0.475 152 R N 0.326 120.767 120.500 -0.099 0.000 2.739 152 R HA 0.790 5.129 4.340 -0.001 0.000 0.271 152 R C -0.339 176.029 176.300 0.112 0.000 1.010 152 R CA -0.462 55.559 56.100 -0.133 0.000 0.897 152 R CB 1.527 31.747 30.300 -0.133 0.000 1.236 152 R HN 0.630 nan 8.270 nan 0.000 0.466 153 A N 1.977 124.843 122.820 0.077 0.000 2.386 153 A HA 0.424 4.744 4.320 -0.001 0.000 0.246 153 A C -2.135 175.497 177.584 0.080 0.000 1.089 153 A CA -1.280 50.834 52.037 0.128 0.000 0.790 153 A CB -0.429 18.607 19.000 0.059 0.000 1.042 153 A HN 0.583 nan 8.150 nan 0.000 0.497 154 P HA 0.330 nan 4.420 nan 0.000 0.268 154 P C -1.155 176.030 177.300 -0.191 0.000 1.205 154 P CA 0.767 63.786 63.100 -0.136 0.000 0.771 154 P CB 0.151 31.686 31.700 -0.274 0.000 0.858 155 Y N -0.988 119.017 120.300 -0.492 0.000 2.581 155 Y HA 0.590 5.139 4.550 -0.001 0.000 0.337 155 Y C -1.600 173.984 175.900 -0.527 0.000 1.108 155 Y CA -2.029 55.742 58.100 -0.548 0.000 1.033 155 Y CB 0.434 38.727 38.460 -0.278 0.000 1.318 155 Y HN 0.335 nan 8.280 nan 0.000 0.459 156 W N 2.308 123.492 121.300 -0.194 0.000 2.304 156 W HA 0.402 5.062 4.660 -0.000 0.000 0.313 156 W C 1.006 177.376 176.519 -0.250 0.000 1.323 156 W CA 0.083 57.260 57.345 -0.280 0.000 1.223 156 W CB 1.670 31.030 29.460 -0.166 0.000 1.237 156 W HN 0.832 nan 8.180 nan 0.000 0.535 157 T N -1.782 112.711 114.554 -0.101 0.000 3.067 157 T HA -0.042 4.307 4.350 -0.001 0.000 0.257 157 T C 0.496 175.228 174.700 0.053 0.000 1.105 157 T CA 0.353 62.417 62.100 -0.059 0.000 1.104 157 T CB -0.001 68.793 68.868 -0.123 0.000 0.925 157 T HN 0.526 nan 8.240 nan 0.000 0.498 158 N N 1.198 119.934 118.700 0.060 0.000 2.725 158 N HA 0.078 4.817 4.740 -0.001 0.000 0.248 158 N C 0.824 176.347 175.510 0.023 0.000 1.402 158 N CA 0.251 53.332 53.050 0.052 0.000 0.766 158 N CB 1.299 39.815 38.487 0.048 0.000 1.223 158 N HN 0.297 nan 8.380 nan 0.000 0.515 159 T N -1.702 112.875 114.554 0.038 0.000 2.962 159 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 159 T C 1.856 176.543 174.700 -0.021 0.000 1.088 159 T CA 1.741 63.828 62.100 -0.021 0.000 1.127 159 T CB -0.139 68.751 68.868 0.036 0.000 0.883 159 T HN 0.466 nan 8.240 nan 0.000 0.493 160 E N 2.030 122.238 120.200 0.014 0.000 2.058 160 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 160 E C 2.305 178.920 176.600 0.025 0.000 0.997 160 E CA 2.092 58.506 56.400 0.022 0.000 0.801 160 E CB -1.502 28.215 29.700 0.028 0.000 0.746 160 E HN 0.904 nan 8.360 nan 0.000 0.450 161 K N -0.317 120.098 120.400 0.026 0.000 2.574 161 K HA 0.273 4.592 4.320 -0.001 0.000 0.193 161 K C 1.915 178.561 176.600 0.077 0.000 1.035 161 K CA 1.389 57.705 56.287 0.048 0.000 0.982 161 K CB -0.517 32.015 32.500 0.054 0.000 0.795 161 K HN 0.569 nan 8.250 nan 0.000 0.491 162 M N -0.962 118.649 119.600 0.019 0.000 2.331 162 M HA 0.108 4.587 4.480 -0.001 0.000 0.266 162 M C 2.457 178.832 176.300 0.126 0.000 1.055 162 M CA 0.782 56.089 55.300 0.013 0.000 1.048 162 M CB 0.908 33.205 32.600 -0.505 0.000 1.460 162 M HN 0.473 nan 8.290 nan 0.000 0.519 163 E N 1.984 122.238 120.200 0.090 0.000 2.130 163 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 163 E C 1.352 178.056 176.600 0.172 0.000 0.998 163 E CA 1.369 57.836 56.400 0.110 0.000 0.806 163 E CB -0.502 29.238 29.700 0.065 0.000 0.738 163 E HN 0.516 nan 8.360 nan 0.000 0.459 164 K N 0.579 121.093 120.400 0.190 0.000 2.166 164 K HA 0.132 4.452 4.320 -0.001 0.000 0.273 164 K C 1.033 177.865 176.600 0.387 0.000 1.095 164 K CA -0.182 56.207 56.287 0.170 0.000 0.985 164 K CB 0.037 32.542 32.500 0.009 0.000 1.172 164 K HN 0.223 nan 8.250 nan 0.000 0.401 165 R N 1.902 122.607 120.500 0.343 0.000 2.075 165 R HA -0.018 4.322 4.340 -0.001 0.000 0.226 165 R C 0.491 177.050 176.300 0.433 0.000 1.114 165 R CA 0.548 56.904 56.100 0.426 0.000 0.972 165 R CB 0.046 30.457 30.300 0.185 0.000 0.869 165 R HN 0.391 nan 8.270 nan 0.000 0.437 166 L N 1.525 122.918 121.223 0.282 0.000 2.264 166 L HA 0.240 4.579 4.340 -0.001 0.000 0.289 166 L C -1.369 175.652 176.870 0.252 0.000 1.044 166 L CA -0.368 54.624 54.840 0.255 0.000 0.807 166 L CB 0.944 43.084 42.059 0.135 0.000 1.192 166 L HN 0.035 nan 8.230 nan 0.000 0.425 167 H N 4.689 123.856 119.070 0.162 0.000 2.638 167 H HA 0.711 5.266 4.556 -0.001 0.000 0.303 167 H C -0.406 174.965 175.328 0.071 0.000 1.034 167 H CA -0.075 56.037 56.048 0.106 0.000 1.225 167 H CB 1.282 31.125 29.762 0.136 0.000 1.394 167 H HN 0.774 nan 8.280 nan 0.000 0.477 168 A N 3.652 126.523 122.820 0.085 0.000 2.273 168 A HA 0.645 4.964 4.320 -0.001 0.000 0.315 168 A C -0.418 177.181 177.584 0.024 0.000 1.256 168 A CA -0.616 51.457 52.037 0.061 0.000 0.851 168 A CB 0.208 19.235 19.000 0.044 0.000 1.172 168 A HN 0.529 nan 8.150 nan 0.000 0.508 169 V N 0.028 119.956 119.914 0.022 0.000 3.040 169 V HA 0.811 4.930 4.120 -0.001 0.000 0.312 169 V C -3.171 172.927 176.094 0.007 0.000 1.115 169 V CA -2.830 59.470 62.300 -0.001 0.000 0.998 169 V CB 1.748 33.556 31.823 -0.025 0.000 1.042 169 V HN 0.581 nan 8.190 nan 0.000 0.433 170 P HA 0.358 nan 4.420 nan 0.000 0.271 170 P C 0.077 177.384 177.300 0.012 0.000 1.216 170 P CA 0.407 63.516 63.100 0.014 0.000 0.776 170 P CB 0.510 32.215 31.700 0.008 0.000 0.881 171 A N 3.509 126.345 122.820 0.027 0.000 2.536 171 A HA 0.325 4.645 4.320 -0.001 0.000 0.234 171 A C 1.364 178.957 177.584 0.014 0.000 1.076 171 A CA 0.809 52.861 52.037 0.026 0.000 0.769 171 A CB -1.323 17.703 19.000 0.043 0.000 1.020 171 A HN 0.857 nan 8.150 nan 0.000 0.508 172 A N 0.880 123.706 122.820 0.009 0.000 3.383 172 A HA -0.207 4.113 4.320 -0.001 0.000 0.264 172 A C 0.397 177.973 177.584 -0.014 0.000 1.154 172 A CA 1.366 53.404 52.037 0.002 0.000 1.179 172 A CB -2.501 16.503 19.000 0.007 0.000 1.133 172 A HN 1.055 nan 8.150 nan 0.000 0.933 173 N N -0.622 118.064 118.700 -0.024 0.000 2.476 173 N HA 0.561 5.300 4.740 -0.001 0.000 0.275 173 N C 0.012 175.484 175.510 -0.063 0.000 1.190 173 N CA 0.403 53.428 53.050 -0.042 0.000 0.977 173 N CB 0.701 39.161 38.487 -0.046 0.000 1.200 173 N HN 0.244 nan 8.380 nan 0.000 0.515 174 T N 0.882 115.390 114.554 -0.076 0.000 2.845 174 T HA 0.366 4.715 4.350 -0.001 0.000 0.288 174 T C -0.561 174.042 174.700 -0.162 0.000 0.980 174 T CA -0.415 61.623 62.100 -0.104 0.000 1.071 174 T CB 0.878 69.695 68.868 -0.085 0.000 0.941 174 T HN 0.048 nan 8.240 nan 0.000 0.487 175 V N 3.877 123.643 119.914 -0.247 0.000 2.555 175 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 175 V C -0.054 175.742 176.094 -0.496 0.000 1.038 175 V CA -0.806 61.240 62.300 -0.424 0.000 0.887 175 V CB 1.882 33.336 31.823 -0.615 0.000 0.991 175 V HN 0.723 nan 8.190 nan 0.000 0.434 176 K N 4.038 124.133 120.400 -0.507 0.000 2.535 176 K HA 0.536 4.855 4.320 -0.001 0.000 0.253 176 K C -1.792 174.556 176.600 -0.420 0.000 0.953 176 K CA -0.492 55.570 56.287 -0.375 0.000 0.863 176 K CB 0.962 33.362 32.500 -0.166 0.000 1.111 176 K HN 0.435 nan 8.250 nan 0.000 0.431 177 F N 3.397 123.157 119.950 -0.316 0.000 2.410 177 F HA 0.459 4.986 4.527 0.000 0.000 0.349 177 F C 0.545 176.399 175.800 0.091 0.000 1.117 177 F CA -0.506 57.319 58.000 -0.292 0.000 1.104 177 F CB 1.224 40.063 39.000 -0.268 0.000 1.122 177 F HN 0.280 nan 8.300 nan 0.000 0.483 178 R N 2.129 122.895 120.500 0.444 0.000 2.740 178 R HA 0.686 5.025 4.340 -0.001 0.000 0.282 178 R C -1.398 175.181 176.300 0.465 0.000 0.969 178 R CA -0.647 55.735 56.100 0.470 0.000 0.918 178 R CB 1.858 32.321 30.300 0.272 0.000 1.175 178 R HN 0.610 nan 8.270 nan 0.000 0.464 179 c N 2.669 121.498 118.600 0.382 0.000 3.421 179 c HA 0.237 4.806 4.570 -0.001 0.000 0.194 179 c C -2.519 171.632 174.090 0.102 0.000 1.418 179 c CA -1.514 54.825 56.329 0.016 0.000 1.226 179 c CB 0.372 42.809 42.510 -0.122 0.000 1.875 179 c HN 0.573 nan 8.230 nan 0.000 0.561 180 P HA 0.202 nan 4.420 nan 0.000 0.258 180 P C -0.021 177.081 177.300 -0.330 0.000 1.172 180 P CA 1.213 64.286 63.100 -0.045 0.000 0.762 180 P CB 0.502 32.248 31.700 0.076 0.000 0.764 181 A N 3.433 125.560 122.820 -1.156 0.000 2.387 181 A HA 0.944 5.263 4.320 -0.001 0.000 0.298 181 A C -0.056 176.979 177.584 -0.915 0.000 1.165 181 A CA -0.265 51.114 52.037 -1.098 0.000 0.814 181 A CB 1.784 19.943 19.000 -1.402 0.000 1.357 181 A HN 0.542 nan 8.150 nan 0.000 0.443 182 G N -2.141 106.105 108.800 -0.923 0.000 2.682 182 G HA2 0.839 4.798 3.960 -0.001 0.000 0.290 182 G HA3 0.839 4.798 3.960 -0.001 0.000 0.290 182 G C -0.347 174.419 174.900 -0.223 0.000 1.425 182 G CA -0.083 44.670 45.100 -0.578 0.000 0.807 182 G HN 2.317 nan 8.290 nan 0.000 0.482 183 G N -0.848 108.076 108.800 0.207 0.000 2.326 183 G HA2 0.413 4.372 3.960 -0.001 0.000 0.478 183 G HA3 0.413 4.372 3.960 -0.001 0.000 0.478 183 G C -1.672 173.337 174.900 0.182 0.000 1.551 183 G CA -0.465 44.784 45.100 0.249 0.000 0.946 183 G HN 1.106 nan 8.290 nan 0.000 0.671 184 N N 1.907 120.715 118.700 0.180 0.000 2.399 184 N HA 0.746 5.486 4.740 -0.001 0.000 0.280 184 N C -1.952 173.713 175.510 0.259 0.000 1.008 184 N CA -1.575 51.578 53.050 0.172 0.000 0.894 184 N CB 2.885 41.448 38.487 0.127 0.000 1.273 184 N HN 0.421 nan 8.380 nan 0.000 0.486 185 P HA 0.019 nan 4.420 nan 0.000 0.271 185 P C -0.238 177.135 177.300 0.123 0.000 1.244 185 P CA -0.436 62.736 63.100 0.120 0.000 0.793 185 P CB 0.526 32.267 31.700 0.068 0.000 0.984 186 M N 3.044 122.720 119.600 0.127 0.000 2.390 186 M HA 0.108 4.587 4.480 -0.001 0.000 0.353 186 M C -1.974 174.436 176.300 0.183 0.000 1.623 186 M CA -1.760 53.645 55.300 0.176 0.000 1.065 186 M CB -0.930 31.775 32.600 0.175 0.000 2.025 186 M HN 0.204 nan 8.290 nan 0.000 0.461 187 P HA 0.165 nan 4.420 nan 0.000 0.272 187 P C -0.832 176.647 177.300 0.298 0.000 1.230 187 P CA -0.258 62.940 63.100 0.163 0.000 0.788 187 P CB 0.117 31.834 31.700 0.027 0.000 0.949 188 T N -1.353 113.319 114.554 0.197 0.000 2.912 188 T HA 0.680 5.029 4.350 -0.001 0.000 0.280 188 T C -0.009 174.849 174.700 0.262 0.000 0.989 188 T CA -0.865 61.359 62.100 0.207 0.000 0.995 188 T CB 1.143 70.076 68.868 0.108 0.000 1.077 188 T HN 0.541 nan 8.240 nan 0.000 0.531 189 M N 0.877 120.624 119.600 0.245 0.000 2.326 189 M HA 0.552 5.032 4.480 -0.001 0.000 0.292 189 M C -1.509 174.876 176.300 0.143 0.000 1.081 189 M CA -0.659 54.776 55.300 0.225 0.000 0.919 189 M CB 1.919 34.767 32.600 0.413 0.000 1.634 189 M HN 0.715 nan 8.290 nan 0.000 0.451 190 R N 2.894 123.410 120.500 0.027 0.000 2.854 190 R HA 0.604 4.943 4.340 -0.001 0.000 0.271 190 R C -2.073 174.179 176.300 -0.080 0.000 0.994 190 R CA -0.637 55.509 56.100 0.077 0.000 0.945 190 R CB 2.022 32.367 30.300 0.076 0.000 1.194 190 R HN 0.707 nan 8.270 nan 0.000 0.476 191 W N 2.101 123.508 121.300 0.178 0.000 2.656 191 W HA 0.503 5.163 4.660 0.000 0.000 0.327 191 W C -0.706 175.918 176.519 0.174 0.000 1.041 191 W CA -0.481 56.975 57.345 0.184 0.000 1.229 191 W CB 1.395 30.989 29.460 0.223 0.000 1.397 191 W HN 0.164 nan 8.180 nan 0.000 0.479 192 L N 2.973 124.373 121.223 0.296 0.000 2.342 192 L HA 0.602 4.941 4.340 -0.001 0.000 0.271 192 L C -0.202 176.640 176.870 -0.047 0.000 1.008 192 L CA -1.332 53.592 54.840 0.140 0.000 0.818 192 L CB 1.865 43.941 42.059 0.028 0.000 1.296 192 L HN 0.282 nan 8.230 nan 0.000 0.427 193 K N 2.837 123.112 120.400 -0.208 0.000 2.425 193 K HA 0.274 4.593 4.320 -0.001 0.000 0.259 193 K C -0.554 175.809 176.600 -0.396 0.000 0.978 193 K CA -0.437 55.468 56.287 -0.637 0.000 0.883 193 K CB 0.575 32.549 32.500 -0.877 0.000 1.110 193 K HN 0.659 nan 8.250 nan 0.000 0.436 194 N N 3.326 121.791 118.700 -0.392 0.000 2.738 194 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 194 N C 0.511 175.931 175.510 -0.150 0.000 1.047 194 N CA 1.335 54.241 53.050 -0.240 0.000 0.707 194 N CB -1.360 36.993 38.487 -0.223 0.000 0.937 194 N HN 1.112 nan 8.380 nan 0.000 0.545 195 G N -2.661 106.063 108.800 -0.128 0.000 2.189 195 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.267 195 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.267 195 G C 0.237 175.116 174.900 -0.035 0.000 0.975 195 G CA 1.895 46.951 45.100 -0.073 0.000 0.644 195 G HN 1.062 nan 8.290 nan 0.000 0.537 196 K N 0.254 120.636 120.400 -0.030 0.000 2.295 196 K HA 0.855 5.174 4.320 -0.001 0.000 0.239 196 K C 0.226 176.892 176.600 0.110 0.000 0.991 196 K CA 0.146 56.452 56.287 0.030 0.000 0.845 196 K CB 0.847 33.355 32.500 0.014 0.000 1.197 196 K HN 0.714 nan 8.250 nan 0.000 0.441 197 E N 0.539 120.841 120.200 0.170 0.000 2.502 197 E HA 0.064 4.413 4.350 -0.001 0.000 0.261 197 E C -1.084 175.780 176.600 0.440 0.000 0.974 197 E CA 0.012 56.565 56.400 0.255 0.000 0.936 197 E CB 0.128 29.955 29.700 0.212 0.000 0.926 197 E HN 0.496 nan 8.360 nan 0.000 0.459 198 F N 4.689 124.782 119.950 0.238 0.000 2.334 198 F HA 0.312 4.838 4.527 -0.002 0.000 0.367 198 F C -0.327 175.616 175.800 0.237 0.000 1.115 198 F CA -1.016 57.165 58.000 0.302 0.000 1.116 198 F CB 0.468 39.544 39.000 0.127 0.000 1.230 198 F HN 0.302 nan 8.300 nan 0.000 0.484 199 K N 4.486 124.845 120.400 -0.067 0.000 2.118 199 K HA 0.193 4.513 4.320 -0.001 0.000 0.254 199 K C 0.777 177.196 176.600 -0.302 0.000 0.961 199 K CA -0.947 55.136 56.287 -0.339 0.000 0.876 199 K CB 1.416 33.548 32.500 -0.612 0.000 1.077 199 K HN 0.554 nan 8.250 nan 0.000 0.440 200 Q N 1.539 121.172 119.800 -0.279 0.000 2.248 200 Q HA -0.213 4.127 4.340 -0.001 0.000 0.208 200 Q C 1.339 177.255 176.000 -0.140 0.000 0.984 200 Q CA 1.556 57.162 55.803 -0.328 0.000 0.875 200 Q CB 0.061 28.596 28.738 -0.338 0.000 0.910 200 Q HN 0.689 nan 8.270 nan 0.000 0.433 201 E N -0.910 119.219 120.200 -0.118 0.000 2.479 201 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 201 E C 0.636 177.345 176.600 0.182 0.000 1.049 201 E CA 0.170 56.578 56.400 0.013 0.000 0.870 201 E CB -0.088 29.620 29.700 0.013 0.000 0.944 201 E HN 0.351 nan 8.360 nan 0.000 0.492 202 H N 2.164 121.355 119.070 0.203 0.000 2.559 202 H HA 0.120 4.675 4.556 -0.001 0.000 0.273 202 H C 0.547 176.054 175.328 0.298 0.000 1.000 202 H CA 0.967 57.194 56.048 0.298 0.000 1.195 202 H CB 0.006 30.088 29.762 0.533 0.000 1.368 202 H HN 0.326 nan 8.280 nan 0.000 0.592 203 R N -0.614 120.103 120.500 0.363 0.000 2.594 203 R HA 0.256 4.595 4.340 -0.001 0.000 0.265 203 R C -1.429 174.970 176.300 0.165 0.000 1.070 203 R CA -0.929 55.334 56.100 0.271 0.000 0.909 203 R CB 0.632 31.144 30.300 0.353 0.000 1.243 203 R HN -0.215 nan 8.270 nan 0.000 0.455 204 I N 2.729 123.370 120.570 0.119 0.000 2.826 204 I HA 0.152 4.321 4.170 -0.001 0.000 0.295 204 I C 1.641 177.791 176.117 0.055 0.000 1.213 204 I CA 1.817 63.159 61.300 0.071 0.000 1.436 204 I CB 0.419 38.453 38.000 0.058 0.000 1.348 204 I HN 1.037 nan 8.210 nan 0.000 0.570 205 G N 3.160 111.973 108.800 0.021 0.000 2.234 205 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.260 205 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.260 205 G C 0.915 175.796 174.900 -0.030 0.000 0.987 205 G CA 0.137 45.234 45.100 -0.004 0.000 0.625 205 G HN 1.702 nan 8.290 nan 0.000 0.532 206 G N -0.587 108.209 108.800 -0.007 0.000 2.564 206 G HA2 0.252 4.212 3.960 -0.001 0.000 0.273 206 G HA3 0.252 4.212 3.960 -0.001 0.000 0.273 206 G C 0.074 174.975 174.900 0.002 0.000 1.242 206 G CA 1.262 46.318 45.100 -0.074 0.000 0.951 206 G HN 2.318 nan 8.290 nan 0.000 0.564 207 Y N -2.146 118.050 120.300 -0.174 0.000 2.689 207 Y HA 0.863 5.412 4.550 -0.001 0.000 0.333 207 Y C -0.315 175.499 175.900 -0.144 0.000 1.190 207 Y CA -1.315 56.694 58.100 -0.150 0.000 1.063 207 Y CB 1.016 39.361 38.460 -0.191 0.000 1.294 207 Y HN 0.675 nan 8.280 nan 0.000 0.466 208 K N 1.118 121.556 120.400 0.064 0.000 2.385 208 K HA 0.790 5.110 4.320 -0.001 0.000 0.248 208 K C -1.800 174.845 176.600 0.075 0.000 0.955 208 K CA -1.228 55.051 56.287 -0.013 0.000 0.816 208 K CB 3.080 35.556 32.500 -0.040 0.000 1.250 208 K HN 0.518 nan 8.250 nan 0.000 0.434 209 V N 1.895 121.837 119.914 0.047 0.000 2.525 209 V HA 0.362 4.482 4.120 -0.001 0.000 0.299 209 V C -0.439 175.665 176.094 0.016 0.000 1.034 209 V CA -0.906 61.435 62.300 0.069 0.000 0.863 209 V CB 1.594 33.514 31.823 0.162 0.000 0.999 209 V HN 0.622 nan 8.190 nan 0.000 0.423 210 R N 3.518 124.021 120.500 0.005 0.000 2.471 210 R HA 0.326 4.666 4.340 -0.001 0.000 0.292 210 R C 0.920 177.141 176.300 -0.132 0.000 1.192 210 R CA -0.240 55.808 56.100 -0.087 0.000 1.257 210 R CB 0.416 30.659 30.300 -0.096 0.000 1.130 210 R HN 0.731 nan 8.270 nan 0.000 0.558 211 N N 1.765 120.365 118.700 -0.167 0.000 2.091 211 N HA -0.245 4.494 4.740 -0.001 0.000 0.193 211 N C 1.079 176.264 175.510 -0.542 0.000 1.021 211 N CA 1.616 54.477 53.050 -0.313 0.000 0.862 211 N CB 0.253 38.569 38.487 -0.286 0.000 1.018 211 N HN 0.439 nan 8.380 nan 0.000 0.429 212 Q N 0.100 119.641 119.800 -0.432 0.000 2.173 212 Q HA -0.123 4.217 4.340 -0.001 0.000 0.208 212 Q C 0.956 176.813 176.000 -0.238 0.000 0.989 212 Q CA 1.400 56.962 55.803 -0.401 0.000 0.872 212 Q CB -0.336 28.133 28.738 -0.450 0.000 0.909 212 Q HN 0.615 nan 8.270 nan 0.000 0.420 213 H N -3.220 115.799 119.070 -0.086 0.000 2.542 213 H HA 0.111 4.667 4.556 -0.001 0.000 0.283 213 H C -0.489 175.011 175.328 0.287 0.000 1.059 213 H CA -0.601 55.509 56.048 0.103 0.000 1.162 213 H CB -0.442 29.382 29.762 0.103 0.000 1.539 213 H HN 0.282 nan 8.280 nan 0.000 0.543 214 W N 2.219 123.673 121.300 0.257 0.000 6.170 214 W HA -0.233 4.426 4.660 -0.001 0.000 0.394 214 W C 0.154 176.926 176.519 0.421 0.000 1.480 214 W CA 0.749 58.281 57.345 0.311 0.000 1.027 214 W CB -2.402 27.219 29.460 0.268 0.000 2.638 214 W HN 0.206 nan 8.180 nan 0.000 1.547 215 S N -0.589 115.391 115.700 0.467 0.000 2.607 215 S HA 0.865 5.335 4.470 -0.001 0.000 0.303 215 S C -0.949 173.719 174.600 0.113 0.000 1.086 215 S CA -1.288 57.122 58.200 0.352 0.000 0.995 215 S CB 2.684 66.022 63.200 0.230 0.000 1.084 215 S HN 0.405 nan 8.310 nan 0.000 0.507 216 L N 1.624 122.716 121.223 -0.220 0.000 2.356 216 L HA 0.746 5.086 4.340 -0.001 0.000 0.277 216 L C -1.860 174.828 176.870 -0.303 0.000 0.996 216 L CA -0.709 53.805 54.840 -0.543 0.000 0.822 216 L CB 1.051 42.225 42.059 -1.475 0.000 1.256 216 L HN 0.756 nan 8.230 nan 0.000 0.413 217 I N 5.827 126.303 120.570 -0.158 0.000 2.406 217 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 217 I C -0.374 175.702 176.117 -0.068 0.000 0.999 217 I CA -0.192 61.031 61.300 -0.130 0.000 1.124 217 I CB 1.804 39.763 38.000 -0.069 0.000 1.289 217 I HN 0.568 nan 8.210 nan 0.000 0.441 218 M N 5.515 125.037 119.600 -0.130 0.000 2.134 218 M HA 0.428 4.908 4.480 -0.001 0.000 0.310 218 M C -0.657 175.598 176.300 -0.076 0.000 0.966 218 M CA -0.523 54.743 55.300 -0.057 0.000 0.922 218 M CB 1.651 34.197 32.600 -0.089 0.000 1.537 218 M HN 0.496 nan 8.290 nan 0.000 0.424 219 E N 1.058 121.239 120.200 -0.032 0.000 2.277 219 E HA 0.379 4.728 4.350 -0.001 0.000 0.274 219 E C -0.146 176.443 176.600 -0.019 0.000 1.022 219 E CA -0.541 55.837 56.400 -0.035 0.000 0.853 219 E CB 1.075 30.759 29.700 -0.027 0.000 1.086 219 E HN 0.689 nan 8.360 nan 0.000 0.397 220 S N 0.106 115.792 115.700 -0.024 0.000 3.447 220 S HA -0.160 4.309 4.470 -0.001 0.000 0.371 220 S C 0.289 174.889 174.600 0.000 0.000 0.951 220 S CA 0.334 58.528 58.200 -0.010 0.000 1.269 220 S CB -2.075 61.125 63.200 0.000 0.000 0.919 220 S HN 0.511 nan 8.310 nan 0.000 0.516 221 V N -0.719 119.186 119.914 -0.015 0.000 2.999 221 V HA 0.650 4.769 4.120 -0.001 0.000 0.307 221 V C 0.751 176.857 176.094 0.020 0.000 1.084 221 V CA -0.018 62.281 62.300 -0.003 0.000 1.155 221 V CB 1.050 32.850 31.823 -0.039 0.000 0.975 221 V HN 0.875 nan 8.190 nan 0.000 0.490 222 V N -0.981 118.957 119.914 0.039 0.000 3.160 222 V HA 0.587 4.707 4.120 -0.001 0.000 0.310 222 V C -2.072 174.056 176.094 0.056 0.000 1.181 222 V CA -2.007 60.321 62.300 0.048 0.000 1.047 222 V CB 1.147 33.001 31.823 0.053 0.000 1.068 222 V HN 0.554 nan 8.190 nan 0.000 0.441 223 P HA -0.211 nan 4.420 nan 0.000 0.217 223 P C 1.926 179.264 177.300 0.064 0.000 1.158 223 P CA 2.730 65.864 63.100 0.056 0.000 0.887 223 P CB 0.003 31.732 31.700 0.049 0.000 0.792 224 S N -1.526 114.213 115.700 0.065 0.000 2.465 224 S HA -0.174 4.295 4.470 -0.001 0.000 0.241 224 S C 1.520 176.178 174.600 0.097 0.000 1.000 224 S CA 1.319 59.561 58.200 0.071 0.000 0.964 224 S CB -1.134 62.109 63.200 0.072 0.000 0.763 224 S HN 0.135 nan 8.310 nan 0.000 0.512 225 D N 1.428 121.897 120.400 0.115 0.000 2.363 225 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 225 D C 0.762 177.191 176.300 0.216 0.000 0.994 225 D CA 0.382 54.484 54.000 0.170 0.000 0.890 225 D CB -0.153 40.721 40.800 0.124 0.000 0.906 225 D HN 0.623 nan 8.370 nan 0.000 0.530 226 K N 0.685 121.172 120.400 0.146 0.000 2.527 226 K HA 0.211 4.530 4.320 -0.001 0.000 0.278 226 K C 0.400 177.083 176.600 0.138 0.000 0.981 226 K CA 0.542 56.917 56.287 0.148 0.000 1.009 226 K CB 0.379 32.932 32.500 0.089 0.000 0.895 226 K HN 0.131 nan 8.250 nan 0.000 0.493 227 G N 1.950 110.842 108.800 0.153 0.000 2.369 227 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.293 227 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.293 227 G C -1.722 173.165 174.900 -0.021 0.000 1.301 227 G CA -0.974 44.124 45.100 -0.003 0.000 0.913 227 G HN 0.611 nan 8.290 nan 0.000 0.540 228 N N -0.009 118.548 118.700 -0.238 0.000 2.438 228 N HA 0.549 5.288 4.740 -0.001 0.000 0.282 228 N C -1.456 173.765 175.510 -0.483 0.000 1.037 228 N CA 0.059 52.981 53.050 -0.214 0.000 0.942 228 N CB 1.331 39.712 38.487 -0.177 0.000 1.136 228 N HN 0.381 nan 8.380 nan 0.000 0.481 229 Y N 0.294 120.502 120.300 -0.154 0.000 2.328 229 Y HA 0.304 4.853 4.550 -0.001 0.000 0.336 229 Y C 0.405 176.276 175.900 -0.049 0.000 0.960 229 Y CA -0.545 57.502 58.100 -0.089 0.000 1.134 229 Y CB 1.739 40.123 38.460 -0.127 0.000 1.166 229 Y HN 0.224 nan 8.280 nan 0.000 0.464 230 T N 3.246 117.851 114.554 0.085 0.000 2.807 230 T HA 0.418 4.767 4.350 -0.001 0.000 0.279 230 T C -0.651 173.904 174.700 -0.241 0.000 0.993 230 T CA -0.684 61.358 62.100 -0.096 0.000 0.970 230 T CB 0.258 69.049 68.868 -0.128 0.000 0.950 230 T HN 0.780 nan 8.240 nan 0.000 0.441 231 c N 2.309 120.552 118.600 -0.595 0.000 2.319 231 c HA 0.885 5.454 4.570 -0.001 0.000 0.335 231 c C -0.147 173.709 174.090 -0.391 0.000 1.274 231 c CA -0.831 54.877 56.329 -1.036 0.000 1.806 231 c CB -0.585 41.032 42.510 -1.489 0.000 2.329 231 c HN 0.623 nan 8.230 nan 0.000 0.524 232 V N 5.065 124.806 119.914 -0.289 0.000 2.376 232 V HA 0.491 4.611 4.120 -0.001 0.000 0.287 232 V C -0.003 176.067 176.094 -0.041 0.000 1.015 232 V CA -0.230 62.015 62.300 -0.093 0.000 0.834 232 V CB 1.111 32.896 31.823 -0.062 0.000 1.001 232 V HN 0.877 nan 8.190 nan 0.000 0.428 233 V N 5.380 125.288 119.914 -0.011 0.000 2.547 233 V HA 0.775 4.895 4.120 -0.001 0.000 0.299 233 V C -0.119 175.926 176.094 -0.082 0.000 1.040 233 V CA -0.342 61.936 62.300 -0.037 0.000 0.913 233 V CB 1.755 33.478 31.823 -0.167 0.000 0.992 233 V HN 1.111 nan 8.190 nan 0.000 0.449 234 E N 3.423 123.602 120.200 -0.036 0.000 2.409 234 E HA 0.639 4.988 4.350 -0.001 0.000 0.280 234 E C -1.611 174.978 176.600 -0.018 0.000 1.079 234 E CA -1.020 55.354 56.400 -0.044 0.000 0.840 234 E CB 2.190 31.869 29.700 -0.035 0.000 1.309 234 E HN 0.694 nan 8.360 nan 0.000 0.447 235 N N -1.022 117.654 118.700 -0.041 0.000 3.243 235 N HA 0.096 4.835 4.740 -0.001 0.000 0.280 235 N C -0.043 175.377 175.510 -0.151 0.000 1.545 235 N CA -0.354 52.655 53.050 -0.067 0.000 0.854 235 N CB 0.187 38.657 38.487 -0.029 0.000 1.612 235 N HN 0.695 nan 8.380 nan 0.000 0.577 236 E N -1.238 118.776 120.200 -0.309 0.000 2.463 236 E HA -0.158 4.191 4.350 -0.001 0.000 0.201 236 E C -0.020 176.313 176.600 -0.445 0.000 1.045 236 E CA 1.164 57.315 56.400 -0.415 0.000 0.872 236 E CB -0.603 28.784 29.700 -0.523 0.000 0.797 236 E HN 0.662 nan 8.360 nan 0.000 0.538 237 Y N 0.473 120.762 120.300 -0.018 0.000 2.507 237 Y HA 0.434 4.983 4.550 -0.001 0.000 0.254 237 Y C 0.937 176.814 175.900 -0.040 0.000 1.171 237 Y CA -0.274 57.810 58.100 -0.027 0.000 1.238 237 Y CB 1.503 39.947 38.460 -0.027 0.000 1.148 237 Y HN 0.169 nan 8.280 nan 0.000 0.525 238 G N -0.733 108.090 108.800 0.039 0.000 2.321 238 G HA2 0.350 4.309 3.960 -0.001 0.000 0.298 238 G HA3 0.350 4.309 3.960 -0.001 0.000 0.298 238 G C -1.742 173.131 174.900 -0.044 0.000 1.385 238 G CA -0.766 44.333 45.100 -0.002 0.000 0.856 238 G HN -0.167 nan 8.290 nan 0.000 0.584 239 S N -0.513 115.151 115.700 -0.060 0.000 2.668 239 S HA 0.718 5.188 4.470 -0.001 0.000 0.277 239 S C -0.525 174.022 174.600 -0.088 0.000 1.170 239 S CA -0.539 57.617 58.200 -0.073 0.000 0.994 239 S CB 0.431 63.605 63.200 -0.044 0.000 1.051 239 S HN 1.324 nan 8.310 nan 0.000 0.484 240 I N 2.751 123.240 120.570 -0.135 0.000 2.828 240 I HA 0.735 4.904 4.170 -0.001 0.000 0.302 240 I C -0.911 175.238 176.117 0.054 0.000 1.101 240 I CA -0.899 60.342 61.300 -0.099 0.000 1.031 240 I CB 2.421 40.236 38.000 -0.308 0.000 1.231 240 I HN 0.664 nan 8.210 nan 0.000 0.427 241 N N 1.764 120.581 118.700 0.195 0.000 2.455 241 N HA 0.495 5.234 4.740 -0.001 0.000 0.278 241 N C -1.749 173.907 175.510 0.243 0.000 1.291 241 N CA -0.636 52.534 53.050 0.200 0.000 0.780 241 N CB 2.545 41.044 38.487 0.020 0.000 1.520 241 N HN 0.911 nan 8.380 nan 0.000 0.486 242 H N -0.965 118.023 119.070 -0.136 0.000 2.954 242 H HA 0.476 5.032 4.556 -0.001 0.000 0.361 242 H C -1.575 173.470 175.328 -0.471 0.000 1.122 242 H CA -0.058 55.765 56.048 -0.375 0.000 1.217 242 H CB 2.040 31.350 29.762 -0.754 0.000 1.776 242 H HN 0.575 nan 8.280 nan 0.000 0.533 243 T N 4.647 118.610 114.554 -0.985 0.000 2.829 243 T HA 0.350 4.699 4.350 -0.001 0.000 0.280 243 T C -1.066 173.184 174.700 -0.749 0.000 0.999 243 T CA -0.463 61.232 62.100 -0.676 0.000 0.983 243 T CB 0.453 69.102 68.868 -0.365 0.000 0.968 243 T HN 0.398 nan 8.240 nan 0.000 0.446 244 Y N 0.104 120.182 120.300 -0.370 0.000 2.446 244 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 244 Y C 1.084 176.864 175.900 -0.200 0.000 1.055 244 Y CA -1.096 56.787 58.100 -0.362 0.000 1.101 244 Y CB 1.143 39.044 38.460 -0.932 0.000 1.221 244 Y HN 0.889 nan 8.280 nan 0.000 0.460 245 H N 2.515 121.687 119.070 0.169 0.000 2.466 245 H HA 0.677 5.232 4.556 -0.001 0.000 0.338 245 H C -1.652 173.859 175.328 0.306 0.000 1.091 245 H CA -0.988 55.169 56.048 0.183 0.000 1.207 245 H CB 1.741 31.575 29.762 0.120 0.000 1.466 245 H HN 0.572 nan 8.280 nan 0.000 0.493 246 L N 3.057 124.497 121.223 0.361 0.000 2.317 246 L HA 0.603 4.943 4.340 -0.001 0.000 0.281 246 L C -0.943 176.057 176.870 0.218 0.000 1.024 246 L CA -0.629 54.419 54.840 0.346 0.000 0.810 246 L CB 2.015 44.280 42.059 0.344 0.000 1.240 246 L HN 0.817 nan 8.230 nan 0.000 0.427 247 D N 3.176 123.672 120.400 0.161 0.000 2.863 247 D HA 0.447 5.086 4.640 -0.001 0.000 0.245 247 D C -1.470 174.877 176.300 0.080 0.000 1.211 247 D CA -0.048 54.018 54.000 0.110 0.000 0.888 247 D CB 2.480 43.337 40.800 0.096 0.000 1.483 247 D HN 0.309 nan 8.370 nan 0.000 0.533 248 V N 2.864 122.819 119.914 0.067 0.000 2.513 248 V HA 0.553 4.672 4.120 -0.001 0.000 0.299 248 V C -0.005 176.118 176.094 0.050 0.000 1.035 248 V CA -0.710 61.620 62.300 0.050 0.000 0.889 248 V CB 1.922 33.773 31.823 0.046 0.000 0.988 248 V HN 0.346 nan 8.190 nan 0.000 0.440 249 V N 3.891 123.833 119.914 0.046 0.000 2.540 249 V HA 0.415 4.535 4.120 -0.001 0.000 0.302 249 V C -0.178 175.953 176.094 0.061 0.000 1.035 249 V CA -0.791 61.541 62.300 0.053 0.000 0.873 249 V CB 1.896 33.749 31.823 0.049 0.000 0.992 249 V HN 0.897 nan 8.190 nan 0.000 0.428 250 E N 4.520 124.766 120.200 0.076 0.000 2.167 250 E HA 0.402 4.751 4.350 -0.001 0.000 0.284 250 E C -0.598 176.082 176.600 0.133 0.000 1.016 250 E CA -0.753 55.706 56.400 0.098 0.000 0.817 250 E CB 1.139 30.902 29.700 0.106 0.000 1.080 250 E HN 0.382 nan 8.360 nan 0.000 0.397 251 R N 1.977 122.556 120.500 0.131 0.000 2.500 251 R HA 0.259 4.599 4.340 -0.001 0.000 0.277 251 R C -0.750 175.710 176.300 0.267 0.000 1.026 251 R CA -0.654 55.543 56.100 0.162 0.000 1.058 251 R CB 0.539 30.893 30.300 0.090 0.000 1.078 251 R HN 0.591 nan 8.270 nan 0.000 0.509 252 W N 5.438 126.800 121.300 0.103 0.000 2.453 252 W HA 0.375 5.037 4.660 0.004 0.000 0.298 252 W C -1.999 174.618 176.519 0.165 0.000 0.983 252 W CA -2.354 55.109 57.345 0.197 0.000 1.600 252 W CB 1.255 30.864 29.460 0.249 0.000 1.430 252 W HN 0.368 nan 8.180 nan 0.000 0.422 253 P HA 0.108 nan 4.420 nan 0.000 0.230 253 P C -0.982 175.840 177.300 -0.796 0.000 1.791 253 P CA 0.578 63.443 63.100 -0.393 0.000 1.020 253 P CB 0.015 31.528 31.700 -0.313 0.000 1.977 254 H N -0.164 118.412 119.070 -0.824 0.000 2.946 254 H HA 0.439 4.991 4.556 -0.006 0.000 0.365 254 H C 0.671 175.692 175.328 -0.512 0.000 1.197 254 H CA -0.927 54.593 56.048 -0.880 0.000 1.131 254 H CB 1.594 30.383 29.762 -1.622 0.000 1.849 254 H HN 0.135 nan 8.280 nan 0.000 0.555 255 R N 0.747 121.170 120.500 -0.129 0.000 2.707 255 R HA 0.342 4.681 4.340 -0.001 0.000 0.270 255 R C -2.610 173.770 176.300 0.134 0.000 1.083 255 R CA -1.630 54.468 56.100 -0.003 0.000 1.182 255 R CB -0.383 29.921 30.300 0.006 0.000 1.084 255 R HN 0.240 nan 8.270 nan 0.000 0.528 256 P HA -0.023 nan 4.420 nan 0.000 0.267 256 P C -0.708 176.709 177.300 0.195 0.000 1.200 256 P CA 0.194 63.406 63.100 0.188 0.000 0.772 256 P CB 0.450 32.184 31.700 0.057 0.000 0.855 257 I N 2.863 123.568 120.570 0.226 0.000 2.436 257 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 257 I C -1.056 175.065 176.117 0.006 0.000 1.010 257 I CA -0.967 60.425 61.300 0.153 0.000 1.098 257 I CB 0.782 38.941 38.000 0.266 0.000 1.266 257 I HN 0.116 nan 8.210 nan 0.000 0.434 258 L N 5.951 127.094 121.223 -0.133 0.000 2.352 258 L HA 0.474 4.813 4.340 -0.001 0.000 0.269 258 L C -0.043 176.777 176.870 -0.085 0.000 1.034 258 L CA -0.819 53.859 54.840 -0.269 0.000 0.806 258 L CB 1.350 42.943 42.059 -0.778 0.000 1.244 258 L HN 0.604 nan 8.230 nan 0.000 0.447 259 Q N 1.413 121.205 119.800 -0.013 0.000 2.304 259 Q HA 0.365 4.704 4.340 -0.001 0.000 0.260 259 Q C -0.260 175.878 176.000 0.231 0.000 0.965 259 Q CA -0.575 55.282 55.803 0.089 0.000 0.898 259 Q CB 1.436 30.206 28.738 0.053 0.000 1.196 259 Q HN 0.728 nan 8.270 nan 0.000 0.402 260 A N 3.052 125.987 122.820 0.192 0.000 2.540 260 A HA 0.388 4.708 4.320 -0.001 0.000 0.239 260 A C 1.177 178.822 177.584 0.102 0.000 1.061 260 A CA 0.773 52.889 52.037 0.131 0.000 0.758 260 A CB -0.428 18.603 19.000 0.051 0.000 0.991 260 A HN 1.279 nan 8.150 nan 0.000 0.502 261 G N 0.823 109.663 108.800 0.067 0.000 2.241 261 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.244 261 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.244 261 G C 0.037 175.025 174.900 0.146 0.000 0.998 261 G CA 0.335 45.486 45.100 0.085 0.000 0.621 261 G HN 0.905 nan 8.290 nan 0.000 0.519 262 L N 2.529 123.880 121.223 0.214 0.000 2.346 262 L HA 0.527 4.866 4.340 -0.001 0.000 0.276 262 L C -1.926 175.124 176.870 0.300 0.000 1.006 262 L CA -2.392 52.590 54.840 0.236 0.000 0.817 262 L CB 2.312 44.482 42.059 0.185 0.000 1.272 262 L HN -0.048 nan 8.230 nan 0.000 0.421 263 P HA 0.190 nan 4.420 nan 0.000 0.274 263 P C -0.988 176.495 177.300 0.306 0.000 1.231 263 P CA -0.383 62.928 63.100 0.350 0.000 0.790 263 P CB 1.429 33.418 31.700 0.482 0.000 0.951 264 A N 2.671 125.685 122.820 0.324 0.000 2.293 264 A HA 0.315 4.634 4.320 -0.001 0.000 0.302 264 A C 0.474 178.270 177.584 0.353 0.000 1.119 264 A CA -0.660 51.533 52.037 0.261 0.000 0.823 264 A CB -0.143 18.962 19.000 0.174 0.000 1.097 264 A HN 0.533 nan 8.150 nan 0.000 0.491 265 N N 0.048 118.921 118.700 0.288 0.000 2.416 265 N HA 0.402 5.142 4.740 -0.001 0.000 0.246 265 N C -0.170 175.504 175.510 0.274 0.000 1.260 265 N CA 0.905 54.157 53.050 0.337 0.000 0.897 265 N CB 1.038 39.684 38.487 0.266 0.000 1.110 265 N HN 0.838 nan 8.380 nan 0.000 0.439 266 A N 0.253 123.247 122.820 0.292 0.000 2.475 266 A HA 0.621 4.941 4.320 -0.001 0.000 0.301 266 A C -0.621 177.024 177.584 0.102 0.000 1.059 266 A CA -0.573 51.521 52.037 0.094 0.000 0.710 266 A CB 1.652 20.554 19.000 -0.164 0.000 1.288 266 A HN 0.464 nan 8.150 nan 0.000 0.408 267 S N -0.310 115.413 115.700 0.038 0.000 2.548 267 S HA 0.908 5.377 4.470 -0.001 0.000 0.286 267 S C -0.748 173.857 174.600 0.009 0.000 1.098 267 S CA 0.164 58.393 58.200 0.049 0.000 0.930 267 S CB 1.820 65.052 63.200 0.053 0.000 1.070 267 S HN 1.730 nan 8.310 nan 0.000 0.480 268 T N 0.961 115.526 114.554 0.019 0.000 2.907 268 T HA 0.539 4.888 4.350 -0.001 0.000 0.344 268 T C -1.031 173.663 174.700 -0.009 0.000 1.675 268 T CA 0.065 62.159 62.100 -0.011 0.000 1.076 268 T CB 0.317 69.158 68.868 -0.044 0.000 1.483 268 T HN 1.108 nan 8.240 nan 0.000 0.487 269 V N 3.980 123.876 119.914 -0.030 0.000 2.686 269 V HA 0.749 4.868 4.120 -0.001 0.000 0.295 269 V C 1.283 177.301 176.094 -0.128 0.000 1.057 269 V CA -0.171 62.098 62.300 -0.053 0.000 1.012 269 V CB 0.661 32.463 31.823 -0.034 0.000 1.006 269 V HN 1.293 nan 8.190 nan 0.000 0.477 270 V N 2.960 122.720 119.914 -0.256 0.000 2.975 270 V HA 0.415 4.534 4.120 -0.001 0.000 0.300 270 V C 1.528 177.511 176.094 -0.185 0.000 1.186 270 V CA 0.627 62.720 62.300 -0.344 0.000 1.311 270 V CB -0.246 31.258 31.823 -0.531 0.000 0.917 270 V HN 2.902 nan 8.190 nan 0.000 0.512 271 G N 1.946 110.654 108.800 -0.152 0.000 2.234 271 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.260 271 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.260 271 G C 0.758 175.612 174.900 -0.076 0.000 0.987 271 G CA 0.264 45.306 45.100 -0.096 0.000 0.625 271 G HN 2.025 nan 8.290 nan 0.000 0.532 272 G N -0.454 108.297 108.800 -0.082 0.000 2.572 272 G HA2 0.503 4.462 3.960 -0.001 0.000 0.261 272 G HA3 0.503 4.462 3.960 -0.001 0.000 0.261 272 G C -0.666 174.193 174.900 -0.068 0.000 1.197 272 G CA 0.248 45.307 45.100 -0.068 0.000 0.870 272 G HN 0.209 nan 8.290 nan 0.000 0.548 273 D N -1.617 118.742 120.400 -0.067 0.000 2.268 273 D HA 0.660 5.299 4.640 -0.001 0.000 0.249 273 D C -0.382 175.857 176.300 -0.102 0.000 1.008 273 D CA -0.100 53.858 54.000 -0.070 0.000 0.939 273 D CB 2.170 42.937 40.800 -0.055 0.000 1.170 273 D HN 0.243 nan 8.370 nan 0.000 0.468 274 V N 0.242 120.074 119.914 -0.137 0.000 3.225 274 V HA 0.503 4.622 4.120 -0.001 0.000 0.293 274 V C -1.809 174.065 176.094 -0.367 0.000 1.405 274 V CA -0.597 61.545 62.300 -0.265 0.000 1.038 274 V CB 2.214 33.834 31.823 -0.340 0.000 1.123 274 V HN 0.776 nan 8.190 nan 0.000 0.447 275 E N 3.040 122.906 120.200 -0.557 0.000 2.429 275 E HA 0.729 5.078 4.350 -0.001 0.000 0.276 275 E C -2.079 173.983 176.600 -0.895 0.000 0.953 275 E CA -0.757 55.257 56.400 -0.643 0.000 0.787 275 E CB 2.529 31.963 29.700 -0.443 0.000 1.307 275 E HN 0.327 nan 8.360 nan 0.000 0.458 276 F N 0.584 120.287 119.950 -0.411 0.000 2.536 276 F HA 0.411 4.938 4.527 -0.000 0.000 0.322 276 F C -0.676 175.046 175.800 -0.130 0.000 1.144 276 F CA -0.866 56.988 58.000 -0.244 0.000 0.924 276 F CB 2.155 40.982 39.000 -0.288 0.000 1.181 276 F HN 0.276 nan 8.300 nan 0.000 0.438 277 V N 2.212 122.279 119.914 0.256 0.000 2.713 277 V HA 0.568 4.688 4.120 -0.001 0.000 0.307 277 V C -0.617 175.714 176.094 0.395 0.000 1.052 277 V CA -0.791 61.670 62.300 0.269 0.000 0.967 277 V CB 1.941 33.835 31.823 0.118 0.000 1.019 277 V HN 0.933 nan 8.190 nan 0.000 0.459 278 c N 5.265 124.056 118.600 0.318 0.000 2.599 278 c HA 0.518 5.087 4.570 -0.001 0.000 0.354 278 c C -0.720 173.395 174.090 0.041 0.000 1.092 278 c CA -0.965 55.439 56.329 0.125 0.000 1.280 278 c CB 0.766 43.209 42.510 -0.111 0.000 1.829 278 c HN 0.848 nan 8.230 nan 0.000 0.454 279 K N 4.777 125.187 120.400 0.018 0.000 2.253 279 K HA 0.613 4.933 4.320 -0.001 0.000 0.277 279 K C -0.646 175.932 176.600 -0.036 0.000 1.053 279 K CA -0.176 56.114 56.287 0.004 0.000 0.892 279 K CB 1.707 34.220 32.500 0.021 0.000 1.102 279 K HN 0.642 nan 8.250 nan 0.000 0.469 280 V N 4.123 124.017 119.914 -0.033 0.000 2.628 280 V HA 0.376 4.495 4.120 -0.001 0.000 0.306 280 V C -0.976 175.127 176.094 0.016 0.000 1.045 280 V CA -1.027 61.248 62.300 -0.042 0.000 0.905 280 V CB 1.585 33.357 31.823 -0.085 0.000 0.997 280 V HN 0.628 nan 8.190 nan 0.000 0.436 281 Y N 2.725 122.957 120.300 -0.114 0.000 2.406 281 Y HA 0.759 5.307 4.550 -0.003 0.000 0.340 281 Y C -0.283 175.533 175.900 -0.141 0.000 0.975 281 Y CA -0.248 57.748 58.100 -0.173 0.000 1.056 281 Y CB 2.082 40.364 38.460 -0.296 0.000 1.210 281 Y HN 0.702 nan 8.280 nan 0.000 0.448 282 S N 4.081 119.168 115.700 -1.022 0.000 2.558 282 S HA 0.204 4.674 4.470 -0.001 0.000 0.277 282 S C -0.641 173.647 174.600 -0.521 0.000 1.143 282 S CA -0.519 57.383 58.200 -0.496 0.000 0.865 282 S CB 1.277 64.427 63.200 -0.083 0.000 1.102 282 S HN 0.896 nan 8.310 nan 0.000 0.454 283 D N 2.574 122.934 120.400 -0.067 0.000 2.165 283 D HA 0.268 4.908 4.640 -0.001 0.000 0.213 283 D C 0.972 177.275 176.300 0.006 0.000 0.983 283 D CA 1.224 55.225 54.000 0.002 0.000 0.881 283 D CB -0.477 40.465 40.800 0.236 0.000 1.028 283 D HN 0.822 nan 8.370 nan 0.000 0.457 284 A N 1.464 124.316 122.820 0.053 0.000 2.520 284 A HA 0.059 4.378 4.320 -0.001 0.000 0.235 284 A C 0.325 177.911 177.584 0.004 0.000 1.065 284 A CA -0.101 51.951 52.037 0.024 0.000 0.764 284 A CB 0.058 19.072 19.000 0.023 0.000 1.002 284 A HN 0.310 nan 8.150 nan 0.000 0.502 285 Q N 1.844 121.645 119.800 0.002 0.000 2.262 285 Q HA 0.135 4.474 4.340 -0.001 0.000 0.298 285 Q C -2.008 174.000 176.000 0.012 0.000 1.083 285 Q CA -0.479 55.324 55.803 0.000 0.000 0.962 285 Q CB 0.278 29.022 28.738 0.011 0.000 1.104 285 Q HN 0.581 nan 8.270 nan 0.000 0.376 286 P HA 0.218 nan 4.420 nan 0.000 0.287 286 P C -1.002 176.319 177.300 0.035 0.000 1.270 286 P CA -0.444 62.662 63.100 0.010 0.000 0.844 286 P CB 1.523 33.205 31.700 -0.031 0.000 1.068 287 H N 2.999 122.050 119.070 -0.033 0.000 2.539 287 H HA 0.448 5.003 4.556 -0.002 0.000 0.332 287 H C -0.920 174.374 175.328 -0.056 0.000 1.031 287 H CA -0.644 55.384 56.048 -0.034 0.000 1.206 287 H CB 0.696 30.442 29.762 -0.026 0.000 1.446 287 H HN 0.296 nan 8.280 nan 0.000 0.496 288 I N 5.143 125.319 120.570 -0.657 0.000 2.441 288 I HA 0.258 4.427 4.170 -0.001 0.000 0.295 288 I C -0.414 175.362 176.117 -0.568 0.000 0.994 288 I CA -0.720 60.275 61.300 -0.508 0.000 1.144 288 I CB 1.980 39.773 38.000 -0.345 0.000 1.314 288 I HN 0.584 nan 8.210 nan 0.000 0.445 289 Q N 4.072 123.630 119.800 -0.403 0.000 2.418 289 Q HA 0.471 4.810 4.340 -0.001 0.000 0.282 289 Q C -2.266 173.578 176.000 -0.259 0.000 1.044 289 Q CA -0.996 54.680 55.803 -0.211 0.000 0.813 289 Q CB 1.912 30.621 28.738 -0.049 0.000 1.428 289 Q HN 0.534 nan 8.270 nan 0.000 0.402 290 W N 1.921 123.192 121.300 -0.047 0.000 2.433 290 W HA 0.675 5.336 4.660 0.001 0.000 0.315 290 W C -0.553 175.916 176.519 -0.083 0.000 1.087 290 W CA -0.428 56.893 57.345 -0.040 0.000 1.205 290 W CB 1.352 30.823 29.460 0.017 0.000 1.288 290 W HN 0.459 nan 8.180 nan 0.000 0.504 291 I N 3.154 123.764 120.570 0.067 0.000 2.582 291 I HA 0.569 4.739 4.170 -0.001 0.000 0.292 291 I C -0.002 175.951 176.117 -0.273 0.000 1.066 291 I CA -1.221 60.001 61.300 -0.130 0.000 1.053 291 I CB 1.346 39.191 38.000 -0.258 0.000 1.241 291 I HN 0.330 nan 8.210 nan 0.000 0.421 292 K N 4.149 124.336 120.400 -0.355 0.000 2.164 292 K HA 0.504 4.823 4.320 -0.001 0.000 0.258 292 K C -0.641 175.704 176.600 -0.425 0.000 0.951 292 K CA -0.650 55.317 56.287 -0.533 0.000 0.844 292 K CB 0.825 32.963 32.500 -0.604 0.000 1.099 292 K HN 0.641 nan 8.250 nan 0.000 0.435 293 H N 1.120 119.991 119.070 -0.333 0.000 2.690 293 H HA 0.421 4.976 4.556 -0.002 0.000 0.314 293 H C -0.233 174.997 175.328 -0.162 0.000 1.069 293 H CA -0.301 55.614 56.048 -0.223 0.000 1.436 293 H CB 1.100 30.727 29.762 -0.226 0.000 1.462 293 H HN 0.393 nan 8.280 nan 0.000 0.511 308 Y N 2.801 123.099 120.300 -0.003 0.000 2.637 308 Y HA 0.535 5.084 4.550 -0.001 0.000 0.350 308 Y C 0.039 175.899 175.900 -0.067 0.000 1.069 308 Y CA -0.459 57.624 58.100 -0.028 0.000 1.397 308 Y CB 0.313 38.765 38.460 -0.013 0.000 1.163 308 Y HN 0.393 nan 8.280 nan 0.000 0.527 309 L N 3.879 125.037 121.223 -0.109 0.000 2.342 309 L HA 0.640 4.979 4.340 -0.001 0.000 0.271 309 L C -0.100 176.683 176.870 -0.145 0.000 1.008 309 L CA -1.234 53.492 54.840 -0.190 0.000 0.818 309 L CB 2.510 44.427 42.059 -0.237 0.000 1.296 309 L HN 0.744 nan 8.230 nan 0.000 0.427 310 K N 1.709 122.009 120.400 -0.167 0.000 2.507 310 K HA 0.448 4.767 4.320 -0.001 0.000 0.252 310 K C -1.431 175.112 176.600 -0.094 0.000 0.943 310 K CA -0.594 55.628 56.287 -0.108 0.000 0.808 310 K CB 2.115 34.559 32.500 -0.092 0.000 1.142 310 K HN 0.350 nan 8.250 nan 0.000 0.426 311 V N 7.047 126.931 119.914 -0.051 0.000 2.415 311 V HA 0.050 4.169 4.120 -0.001 0.000 0.267 311 V C 1.183 177.293 176.094 0.026 0.000 1.042 311 V CA 0.056 62.351 62.300 -0.009 0.000 1.000 311 V CB 0.568 32.397 31.823 0.009 0.000 1.015 311 V HN 0.825 nan 8.190 nan 0.000 0.478 312 L N 3.546 124.807 121.223 0.062 0.000 2.307 312 L HA 0.303 4.643 4.340 -0.001 0.000 0.211 312 L C 0.960 177.898 176.870 0.114 0.000 1.099 312 L CA 0.693 55.584 54.840 0.084 0.000 0.816 312 L CB -0.002 42.121 42.059 0.107 0.000 0.952 312 L HN 0.554 nan 8.230 nan 0.000 0.455 313 K N 0.062 120.562 120.400 0.167 0.000 2.569 313 K HA 0.644 4.963 4.320 -0.001 0.000 0.259 313 K C -1.998 174.709 176.600 0.179 0.000 0.932 313 K CA -0.390 56.008 56.287 0.186 0.000 0.833 313 K CB 2.285 34.937 32.500 0.253 0.000 1.340 313 K HN -0.103 nan 8.250 nan 0.000 0.429 314 A N 2.229 125.130 122.820 0.135 0.000 2.427 314 A HA 0.768 5.088 4.320 -0.001 0.000 0.298 314 A C -0.871 176.782 177.584 0.114 0.000 1.036 314 A CA -0.420 51.684 52.037 0.113 0.000 0.701 314 A CB 1.465 20.581 19.000 0.193 0.000 1.250 314 A HN 0.815 nan 8.150 nan 0.000 0.412 315 A N 1.073 123.883 122.820 -0.016 0.000 2.507 315 A HA 0.686 5.005 4.320 -0.001 0.000 0.235 315 A C 0.904 178.602 177.584 0.190 0.000 1.070 315 A CA 0.924 52.978 52.037 0.028 0.000 0.768 315 A CB 0.102 19.029 19.000 -0.121 0.000 1.011 315 A HN 2.702 nan 8.150 nan 0.000 0.502 316 G N -1.633 107.242 108.800 0.125 0.000 2.315 316 G HA2 0.469 4.429 3.960 -0.001 0.000 0.294 316 G HA3 0.469 4.429 3.960 -0.001 0.000 0.294 316 G C 0.376 175.318 174.900 0.069 0.000 1.300 316 G CA 0.313 45.478 45.100 0.109 0.000 0.843 316 G HN 1.684 nan 8.290 nan 0.000 0.527 317 V N -1.539 118.405 119.914 0.051 0.000 2.568 317 V HA -0.081 4.039 4.120 -0.001 0.000 0.253 317 V C 1.867 177.984 176.094 0.038 0.000 1.072 317 V CA 2.458 64.781 62.300 0.038 0.000 1.084 317 V CB -0.775 31.065 31.823 0.028 0.000 0.676 317 V HN 0.508 nan 8.190 nan 0.000 0.469 318 N N -0.301 118.424 118.700 0.043 0.000 2.325 318 N HA 0.073 4.813 4.740 -0.001 0.000 0.182 318 N C 0.288 175.827 175.510 0.049 0.000 1.088 318 N CA 0.851 53.925 53.050 0.041 0.000 0.879 318 N CB 0.439 38.948 38.487 0.037 0.000 0.983 318 N HN 0.525 nan 8.380 nan 0.000 0.471 319 T N 0.257 114.847 114.554 0.059 0.000 3.410 319 T HA 0.207 4.557 4.350 -0.001 0.000 0.328 319 T C -0.225 174.513 174.700 0.063 0.000 1.567 319 T CA -0.508 61.632 62.100 0.067 0.000 1.626 319 T CB 0.540 69.457 68.868 0.081 0.000 0.939 319 T HN -0.094 nan 8.240 nan 0.000 0.656 320 T N 2.626 117.212 114.554 0.054 0.000 2.908 320 T HA -0.043 4.306 4.350 -0.001 0.000 0.325 320 T C 1.249 175.978 174.700 0.047 0.000 1.092 320 T CA 0.074 62.203 62.100 0.047 0.000 1.125 320 T CB 0.378 69.271 68.868 0.041 0.000 1.016 320 T HN 0.400 nan 8.240 nan 0.000 0.550 321 D N 2.329 122.750 120.400 0.035 0.000 2.263 321 D HA -0.085 4.554 4.640 -0.001 0.000 0.208 321 D C 2.353 178.678 176.300 0.042 0.000 0.971 321 D CA 1.332 55.348 54.000 0.027 0.000 0.867 321 D CB -0.243 40.563 40.800 0.011 0.000 0.929 321 D HN 0.694 nan 8.370 nan 0.000 0.492 322 K N 1.575 122.000 120.400 0.043 0.000 2.127 322 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 322 K C 1.727 178.365 176.600 0.065 0.000 1.047 322 K CA 1.919 58.235 56.287 0.047 0.000 0.927 322 K CB -0.548 31.977 32.500 0.043 0.000 0.716 322 K HN 0.377 nan 8.250 nan 0.000 0.450 323 E N -1.122 119.125 120.200 0.078 0.000 2.759 323 E HA 0.123 4.472 4.350 -0.001 0.000 0.220 323 E C 1.050 177.728 176.600 0.131 0.000 0.974 323 E CA -0.260 56.203 56.400 0.105 0.000 1.148 323 E CB -0.012 29.754 29.700 0.110 0.000 1.059 323 E HN 0.283 nan 8.360 nan 0.000 0.493 324 I N 1.425 122.074 120.570 0.131 0.000 3.059 324 I HA 0.020 4.190 4.170 -0.001 0.000 0.270 324 I C 1.357 177.673 176.117 0.332 0.000 1.238 324 I CA 0.785 62.204 61.300 0.198 0.000 1.478 324 I CB -0.187 37.874 38.000 0.102 0.000 1.097 324 I HN 0.145 nan 8.210 nan 0.000 0.455 325 E N -0.299 120.033 120.200 0.220 0.000 2.418 325 E HA -0.052 4.298 4.350 -0.001 0.000 0.197 325 E C 0.598 177.435 176.600 0.395 0.000 1.026 325 E CA 0.179 56.730 56.400 0.253 0.000 0.862 325 E CB 0.456 30.227 29.700 0.118 0.000 0.799 325 E HN 0.142 nan 8.360 nan 0.000 0.518 326 V N 1.434 121.476 119.914 0.214 0.000 2.540 326 V HA 0.379 4.498 4.120 -0.001 0.000 0.302 326 V C -1.491 174.340 176.094 -0.440 0.000 1.035 326 V CA -0.926 61.319 62.300 -0.091 0.000 0.873 326 V CB 1.692 33.366 31.823 -0.248 0.000 0.992 326 V HN 0.004 nan 8.190 nan 0.000 0.428 327 L N 7.905 128.608 121.223 -0.867 0.000 2.325 327 L HA 0.657 4.997 4.340 -0.001 0.000 0.281 327 L C -1.359 175.066 176.870 -0.741 0.000 1.004 327 L CA -0.074 54.179 54.840 -0.979 0.000 0.823 327 L CB 1.459 42.507 42.059 -1.684 0.000 1.236 327 L HN 0.661 nan 8.230 nan 0.000 0.415 328 Y N 5.244 125.387 120.300 -0.262 0.000 2.387 328 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 328 Y C -0.048 175.761 175.900 -0.152 0.000 1.133 328 Y CA -0.658 57.323 58.100 -0.199 0.000 1.152 328 Y CB 1.670 40.048 38.460 -0.137 0.000 1.215 328 Y HN 0.372 nan 8.280 nan 0.000 0.466 329 I N 2.491 123.070 120.570 0.016 0.000 2.540 329 I HA 0.450 4.619 4.170 -0.001 0.000 0.280 329 I C -0.088 176.021 176.117 -0.013 0.000 1.083 329 I CA -0.614 60.686 61.300 -0.000 0.000 1.080 329 I CB 1.065 39.050 38.000 -0.026 0.000 1.205 329 I HN 0.741 nan 8.210 nan 0.000 0.459 330 R N 2.888 123.386 120.500 -0.004 0.000 2.500 330 R HA 0.647 4.987 4.340 -0.001 0.000 0.275 330 R C 0.848 177.133 176.300 -0.025 0.000 1.051 330 R CA 0.283 56.368 56.100 -0.025 0.000 1.088 330 R CB -0.169 30.110 30.300 -0.035 0.000 1.063 330 R HN 1.049 nan 8.270 nan 0.000 0.511 331 N N -0.057 118.621 118.700 -0.037 0.000 2.669 331 N HA 0.003 4.742 4.740 -0.001 0.000 0.266 331 N C 0.557 176.044 175.510 -0.038 0.000 1.024 331 N CA 1.202 54.227 53.050 -0.041 0.000 0.766 331 N CB -2.318 36.149 38.487 -0.033 0.000 0.898 331 N HN 2.195 nan 8.380 nan 0.000 0.548 332 V N -1.563 118.324 119.914 -0.045 0.000 2.872 332 V HA 0.757 4.877 4.120 -0.001 0.000 0.307 332 V C 0.996 177.050 176.094 -0.067 0.000 1.072 332 V CA 0.551 62.833 62.300 -0.030 0.000 1.148 332 V CB 1.101 32.907 31.823 -0.028 0.000 0.954 332 V HN 1.516 nan 8.190 nan 0.000 0.490 333 T N 0.786 115.321 114.554 -0.032 0.000 2.910 333 T HA 0.556 4.906 4.350 -0.001 0.000 0.287 333 T C 0.391 175.087 174.700 -0.007 0.000 1.050 333 T CA -0.476 61.579 62.100 -0.075 0.000 1.011 333 T CB 1.332 70.202 68.868 0.004 0.000 1.195 333 T HN 0.441 nan 8.240 nan 0.000 0.540 334 F N 0.572 120.559 119.950 0.061 0.000 2.408 334 F HA 0.059 4.585 4.527 -0.001 0.000 0.300 334 F C 3.016 178.865 175.800 0.082 0.000 1.090 334 F CA 1.172 59.214 58.000 0.069 0.000 1.427 334 F CB -0.334 38.698 39.000 0.054 0.000 1.070 334 F HN 0.903 nan 8.300 nan 0.000 0.549 335 E N 0.194 120.538 120.200 0.239 0.000 2.107 335 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 335 E C 1.587 178.291 176.600 0.174 0.000 0.982 335 E CA 1.568 58.071 56.400 0.172 0.000 0.809 335 E CB -0.737 29.036 29.700 0.121 0.000 0.756 335 E HN 0.355 nan 8.360 nan 0.000 0.459 336 D N 0.439 120.950 120.400 0.185 0.000 2.263 336 D HA 0.078 4.717 4.640 -0.001 0.000 0.208 336 D C 1.282 177.792 176.300 0.350 0.000 0.971 336 D CA 0.892 55.042 54.000 0.249 0.000 0.867 336 D CB -0.543 40.383 40.800 0.211 0.000 0.929 336 D HN 0.564 nan 8.370 nan 0.000 0.492 337 A N 0.280 123.284 122.820 0.306 0.000 2.536 337 A HA 0.438 4.758 4.320 -0.001 0.000 0.234 337 A C 1.109 178.906 177.584 0.354 0.000 1.076 337 A CA 0.919 53.166 52.037 0.350 0.000 0.769 337 A CB 0.058 19.250 19.000 0.320 0.000 1.020 337 A HN 0.389 nan 8.150 nan 0.000 0.508 338 G N -0.638 108.412 108.800 0.417 0.000 2.331 338 G HA2 0.243 4.203 3.960 -0.001 0.000 0.402 338 G HA3 0.243 4.203 3.960 -0.001 0.000 0.402 338 G C -0.699 174.265 174.900 0.108 0.000 1.275 338 G CA -0.114 45.161 45.100 0.292 0.000 1.003 338 G HN 1.084 nan 8.290 nan 0.000 0.500 339 E N -0.068 119.947 120.200 -0.309 0.000 2.115 339 E HA 0.574 4.923 4.350 -0.001 0.000 0.282 339 E C -1.047 175.404 176.600 -0.248 0.000 0.987 339 E CA -0.603 55.406 56.400 -0.653 0.000 0.797 339 E CB 0.488 29.447 29.700 -1.235 0.000 1.086 339 E HN 0.383 nan 8.360 nan 0.000 0.397 340 Y N 2.244 122.335 120.300 -0.348 0.000 2.361 340 Y HA 0.337 4.886 4.550 -0.002 0.000 0.332 340 Y C 0.225 176.020 175.900 -0.176 0.000 1.101 340 Y CA -0.497 57.433 58.100 -0.283 0.000 1.137 340 Y CB 2.230 40.313 38.460 -0.629 0.000 1.207 340 Y HN 0.335 nan 8.280 nan 0.000 0.463 341 T N 2.048 116.623 114.554 0.035 0.000 2.886 341 T HA 0.278 4.627 4.350 -0.001 0.000 0.292 341 T C -1.329 173.336 174.700 -0.059 0.000 1.012 341 T CA -0.612 61.497 62.100 0.014 0.000 0.982 341 T CB 1.154 69.973 68.868 -0.082 0.000 1.018 341 T HN 0.755 nan 8.240 nan 0.000 0.451 342 c N 5.087 123.575 118.600 -0.187 0.000 2.255 342 c HA 0.799 5.369 4.570 -0.001 0.000 0.326 342 c C -0.373 173.546 174.090 -0.285 0.000 1.258 342 c CA -0.746 55.224 56.329 -0.598 0.000 1.676 342 c CB -1.573 40.416 42.510 -0.869 0.000 2.314 342 c HN 0.837 nan 8.230 nan 0.000 0.509 343 L N 6.806 127.857 121.223 -0.286 0.000 2.305 343 L HA 0.810 5.150 4.340 -0.001 0.000 0.284 343 L C -0.046 176.734 176.870 -0.150 0.000 1.013 343 L CA 0.130 54.903 54.840 -0.111 0.000 0.819 343 L CB 1.376 43.376 42.059 -0.097 0.000 1.227 343 L HN 0.846 nan 8.230 nan 0.000 0.417 344 A N 3.484 126.254 122.820 -0.084 0.000 2.343 344 A HA 0.929 5.249 4.320 -0.001 0.000 0.316 344 A C -0.312 177.270 177.584 -0.002 0.000 1.104 344 A CA 0.047 52.034 52.037 -0.084 0.000 0.768 344 A CB 1.328 20.262 19.000 -0.110 0.000 1.213 344 A HN 0.927 nan 8.150 nan 0.000 0.456 345 G N 1.363 110.178 108.800 0.026 0.000 2.667 345 G HA2 0.592 4.551 3.960 -0.001 0.000 0.298 345 G HA3 0.592 4.551 3.960 -0.001 0.000 0.298 345 G C -1.146 173.786 174.900 0.053 0.000 1.377 345 G CA -0.647 44.482 45.100 0.049 0.000 0.964 345 G HN 1.097 nan 8.290 nan 0.000 0.493 346 N N -1.788 116.934 118.700 0.036 0.000 3.038 346 N HA 0.440 5.179 4.740 -0.001 0.000 0.307 346 N C 1.349 176.864 175.510 0.008 0.000 1.441 346 N CA -0.044 53.022 53.050 0.026 0.000 0.772 346 N CB 0.900 39.404 38.487 0.028 0.000 1.651 346 N HN 0.498 nan 8.380 nan 0.000 0.593 347 S N -0.529 115.170 115.700 -0.002 0.000 2.400 347 S HA -0.126 4.343 4.470 -0.001 0.000 0.232 347 S C 1.557 176.142 174.600 -0.025 0.000 1.025 347 S CA 0.874 59.066 58.200 -0.015 0.000 0.993 347 S CB -0.872 62.317 63.200 -0.019 0.000 0.808 347 S HN 0.538 nan 8.310 nan 0.000 0.478 348 I N 1.394 121.944 120.570 -0.033 0.000 2.233 348 I HA 0.234 4.403 4.170 -0.001 0.000 0.243 348 I C 1.602 177.695 176.117 -0.040 0.000 1.093 348 I CA 0.919 62.186 61.300 -0.056 0.000 1.380 348 I CB -0.521 37.421 38.000 -0.096 0.000 1.067 348 I HN 0.584 nan 8.210 nan 0.000 0.413 349 G N -0.177 108.612 108.800 -0.018 0.000 2.488 349 G HA2 0.558 4.517 3.960 -0.001 0.000 0.301 349 G HA3 0.558 4.517 3.960 -0.001 0.000 0.301 349 G C -1.623 173.291 174.900 0.022 0.000 1.339 349 G CA -0.608 44.491 45.100 -0.001 0.000 0.803 349 G HN -0.075 nan 8.290 nan 0.000 0.482 350 I N 0.310 120.903 120.570 0.039 0.000 2.603 350 I HA 0.673 4.842 4.170 -0.001 0.000 0.300 350 I C -0.155 176.007 176.117 0.076 0.000 1.017 350 I CA -0.623 60.717 61.300 0.067 0.000 1.098 350 I CB 2.396 40.453 38.000 0.094 0.000 1.279 350 I HN 0.417 nan 8.210 nan 0.000 0.437 351 S N 4.426 120.175 115.700 0.081 0.000 2.556 351 S HA 0.787 5.257 4.470 -0.001 0.000 0.271 351 S C -1.245 173.407 174.600 0.087 0.000 1.135 351 S CA -0.589 57.621 58.200 0.018 0.000 0.858 351 S CB 2.146 65.330 63.200 -0.026 0.000 1.114 351 S HN 0.494 nan 8.310 nan 0.000 0.468 352 F N -0.704 119.248 119.950 0.004 0.000 2.665 352 F HA 0.632 5.160 4.527 0.002 0.000 0.308 352 F C -1.319 174.588 175.800 0.179 0.000 1.112 352 F CA -0.780 57.212 58.000 -0.013 0.000 0.972 352 F CB 0.913 39.898 39.000 -0.025 0.000 1.295 352 F HN 0.638 nan 8.300 nan 0.000 0.440 353 H N 0.931 120.097 119.070 0.161 0.000 2.589 353 H HA 0.687 5.241 4.556 -0.003 0.000 0.351 353 H C -1.074 174.351 175.328 0.162 0.000 1.074 353 H CA -1.253 54.859 56.048 0.106 0.000 1.203 353 H CB 2.318 32.099 29.762 0.031 0.000 1.558 353 H HN 0.770 nan 8.280 nan 0.000 0.522 354 S N 1.449 117.307 115.700 0.263 0.000 2.537 354 S HA 0.758 5.227 4.470 -0.001 0.000 0.301 354 S C -0.474 174.169 174.600 0.072 0.000 1.092 354 S CA -0.780 57.494 58.200 0.123 0.000 1.048 354 S CB 1.984 65.216 63.200 0.053 0.000 1.053 354 S HN 0.743 nan 8.310 nan 0.000 0.501 355 A N 1.571 124.383 122.820 -0.014 0.000 2.479 355 A HA 0.793 5.113 4.320 -0.001 0.000 0.296 355 A C -1.948 175.646 177.584 0.016 0.000 1.121 355 A CA -0.679 51.400 52.037 0.069 0.000 0.743 355 A CB 1.191 20.234 19.000 0.073 0.000 1.323 355 A HN 0.776 nan 8.150 nan 0.000 0.415 356 W N 1.353 122.736 121.300 0.138 0.000 2.532 356 W HA 0.506 5.164 4.660 -0.002 0.000 0.321 356 W C -1.395 175.278 176.519 0.257 0.000 1.037 356 W CA -0.648 56.803 57.345 0.177 0.000 1.220 356 W CB 1.864 31.401 29.460 0.128 0.000 1.361 356 W HN 0.603 nan 8.180 nan 0.000 0.468 357 L N 4.804 126.358 121.223 0.551 0.000 2.264 357 L HA 0.476 4.816 4.340 -0.001 0.000 0.289 357 L C -0.054 177.052 176.870 0.394 0.000 1.044 357 L CA 0.497 55.613 54.840 0.460 0.000 0.807 357 L CB 1.253 43.548 42.059 0.395 0.000 1.192 357 L HN 0.171 nan 8.230 nan 0.000 0.425 358 T N 5.024 119.743 114.554 0.276 0.000 2.772 358 T HA 0.516 4.865 4.350 -0.001 0.000 0.288 358 T C -0.503 174.305 174.700 0.180 0.000 0.994 358 T CA -0.372 61.860 62.100 0.220 0.000 0.951 358 T CB 1.142 70.103 68.868 0.153 0.000 0.933 358 T HN 0.349 nan 8.240 nan 0.000 0.447 359 V N 5.698 125.747 119.914 0.225 0.000 2.370 359 V HA 0.461 4.581 4.120 -0.001 0.000 0.279 359 V C 0.017 176.300 176.094 0.315 0.000 1.029 359 V CA -0.772 61.649 62.300 0.202 0.000 0.870 359 V CB 0.978 32.924 31.823 0.205 0.000 0.984 359 V HN 0.726 nan 8.190 nan 0.000 0.451 360 L N 6.228 127.567 121.223 0.193 0.000 2.334 360 L HA 0.705 5.045 4.340 -0.001 0.000 0.270 360 L C -1.702 175.301 176.870 0.221 0.000 1.018 360 L CA -1.564 53.419 54.840 0.237 0.000 0.811 360 L CB 1.583 43.715 42.059 0.121 0.000 1.271 360 L HN 0.530 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 63.274 63.100 0.290 0.000 0.800 361 P CB 0.000 31.876 31.700 0.294 0.000 0.726