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 1v1i_1_A DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGNXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.210 176.094 0.193 0.000 1.182 319 V CA 0.000 62.367 62.300 0.113 0.000 1.235 319 V CB 0.000 31.885 31.823 0.104 0.000 1.184 320 S N 5.502 121.282 115.700 0.134 0.000 2.525 320 S HA 0.891 5.368 4.470 0.011 0.000 0.290 320 S C -0.232 174.419 174.600 0.084 0.000 1.152 320 S CA -0.192 58.093 58.200 0.143 0.000 1.072 320 S CB 1.283 64.536 63.200 0.088 0.000 1.027 320 S HN 2.005 nan 8.310 nan 0.000 0.500 321 I N -1.270 119.325 120.570 0.041 0.000 2.892 321 I HA 0.711 4.888 4.170 0.011 0.000 0.306 321 I C -0.862 175.222 176.117 -0.054 0.000 1.078 321 I CA -1.369 59.889 61.300 -0.069 0.000 1.032 321 I CB 2.023 39.868 38.000 -0.260 0.000 1.229 321 I HN 0.517 nan 8.210 nan 0.000 0.435 322 K N 3.202 123.569 120.400 -0.055 0.000 2.250 322 K HA 0.314 4.640 4.320 0.011 0.000 0.280 322 K C 0.249 176.816 176.600 -0.055 0.000 1.098 322 K CA -0.142 56.123 56.287 -0.037 0.000 0.916 322 K CB 0.737 33.222 32.500 -0.024 0.000 1.209 322 K HN 0.590 nan 8.250 nan 0.000 0.461 323 K N 0.594 120.963 120.400 -0.052 0.000 2.366 323 K HA -0.041 4.285 4.320 0.011 0.000 0.198 323 K C 0.920 177.500 176.600 -0.033 0.000 1.044 323 K CA 1.015 57.266 56.287 -0.061 0.000 0.973 323 K CB 0.326 32.800 32.500 -0.043 0.000 0.767 323 K HN 0.589 nan 8.250 nan 0.000 0.475 324 S N -0.432 115.256 115.700 -0.020 0.000 2.603 324 S HA 0.070 4.546 4.470 0.011 0.000 0.220 324 S C 0.980 175.572 174.600 -0.014 0.000 0.967 324 S CA -0.053 58.140 58.200 -0.012 0.000 0.920 324 S CB 0.370 63.566 63.200 -0.006 0.000 0.773 324 S HN -0.099 nan 8.310 nan 0.000 0.529 325 S N 0.856 116.543 115.700 -0.021 0.000 2.592 325 S HA 0.577 5.053 4.470 0.011 0.000 0.243 325 S C 1.017 175.604 174.600 -0.022 0.000 1.160 325 S CA -0.169 58.020 58.200 -0.019 0.000 1.145 325 S CB 0.240 63.430 63.200 -0.018 0.000 0.909 325 S HN 0.893 nan 8.310 nan 0.000 0.487 326 G N 1.366 110.153 108.800 -0.021 0.000 2.159 326 G HA2 -0.218 3.749 3.960 0.011 0.000 0.256 326 G HA3 -0.218 3.749 3.960 0.011 0.000 0.256 326 G C -0.111 174.778 174.900 -0.019 0.000 0.977 326 G CA 0.018 45.111 45.100 -0.012 0.000 0.652 326 G HN 0.503 nan 8.290 nan 0.000 0.531 327 L N 0.556 121.745 121.223 -0.056 0.000 2.342 327 L HA 0.712 5.058 4.340 0.011 0.000 0.271 327 L C -0.019 176.757 176.870 -0.158 0.000 1.008 327 L CA -1.073 53.705 54.840 -0.103 0.000 0.818 327 L CB 1.957 43.932 42.059 -0.140 0.000 1.296 327 L HN 0.406 nan 8.230 nan 0.000 0.427 328 N N 0.421 119.004 118.700 -0.196 0.000 2.774 328 N HA 0.473 5.220 4.740 0.011 0.000 0.264 328 N C -1.444 173.858 175.510 -0.346 0.000 1.415 328 N CA -0.719 52.190 53.050 -0.236 0.000 0.815 328 N CB 0.971 39.417 38.487 -0.068 0.000 1.514 328 N HN 0.139 nan 8.380 nan 0.000 0.523 329 F N -0.161 119.793 119.950 0.007 0.000 2.394 329 F HA 0.340 4.874 4.527 0.011 0.000 0.340 329 F C 0.520 176.320 175.800 -0.001 0.000 1.105 329 F CA -0.409 57.591 58.000 0.000 0.000 1.124 329 F CB 0.950 39.950 39.000 -0.000 0.000 1.145 329 F HN 0.360 nan 8.300 nan 0.000 0.505 330 D N 3.085 123.601 120.400 0.193 0.000 2.462 330 D HA 0.163 4.810 4.640 0.011 0.000 0.245 330 D C -0.419 175.936 176.300 0.093 0.000 1.122 330 D CA -0.295 53.767 54.000 0.103 0.000 0.864 330 D CB 0.226 41.052 40.800 0.045 0.000 1.098 330 D HN 0.693 nan 8.370 nan 0.000 0.541 331 N N 2.672 121.414 118.700 0.070 0.000 2.716 331 N HA -0.259 4.487 4.740 0.011 0.000 0.250 331 N C 0.109 175.626 175.510 0.012 0.000 1.033 331 N CA 1.209 54.276 53.050 0.028 0.000 0.727 331 N CB -0.618 37.878 38.487 0.016 0.000 0.950 331 N HN 0.596 nan 8.380 nan 0.000 0.541 332 T N -4.723 109.835 114.554 0.006 0.000 7.177 332 T HA -0.227 4.130 4.350 0.011 0.000 0.291 332 T C 0.300 175.063 174.700 0.106 0.000 2.134 332 T CA 1.090 63.144 62.100 -0.076 0.000 3.572 332 T CB -1.141 67.680 68.868 -0.079 0.000 1.288 332 T HN 0.822 nan 8.240 nan 0.000 0.869 333 A N 1.136 124.054 122.820 0.163 0.000 2.310 333 A HA 0.729 5.055 4.320 0.011 0.000 0.299 333 A C 0.214 177.929 177.584 0.218 0.000 1.147 333 A CA -0.510 51.623 52.037 0.161 0.000 0.818 333 A CB 0.237 19.273 19.000 0.061 0.000 1.096 333 A HN 0.538 nan 8.150 nan 0.000 0.495 334 I N 1.757 122.417 120.570 0.149 0.000 2.496 334 I HA 0.410 4.586 4.170 0.011 0.000 0.285 334 I C 0.704 176.797 176.117 -0.041 0.000 1.080 334 I CA 0.350 61.649 61.300 -0.003 0.000 1.404 334 I CB 1.090 39.074 38.000 -0.027 0.000 1.403 334 I HN 0.692 nan 8.210 nan 0.000 0.539 335 A N 7.180 129.953 122.820 -0.079 0.000 2.454 335 A HA 0.730 5.057 4.320 0.011 0.000 0.302 335 A C -0.557 177.003 177.584 -0.041 0.000 1.079 335 A CA -0.677 51.315 52.037 -0.075 0.000 0.731 335 A CB 1.053 20.013 19.000 -0.066 0.000 1.299 335 A HN 0.629 nan 8.150 nan 0.000 0.413 336 I N 1.779 122.359 120.570 0.017 0.000 2.556 336 I HA 0.043 4.220 4.170 0.011 0.000 0.284 336 I C 0.261 176.507 176.117 0.216 0.000 1.114 336 I CA -0.143 61.236 61.300 0.133 0.000 1.418 336 I CB 0.719 38.879 38.000 0.267 0.000 1.394 336 I HN 0.662 nan 8.210 nan 0.000 0.552 337 N N 6.260 125.033 118.700 0.122 0.000 2.645 337 N HA 0.319 5.066 4.740 0.011 0.000 0.233 337 N C -0.601 174.960 175.510 0.084 0.000 1.058 337 N CA -0.342 52.772 53.050 0.108 0.000 0.942 337 N CB 0.774 39.283 38.487 0.038 0.000 1.210 337 N HN 0.636 nan 8.380 nan 0.000 0.512 338 A N 2.121 124.996 122.820 0.092 0.000 2.309 338 A HA 0.638 4.965 4.320 0.011 0.000 0.290 338 A C 0.871 178.408 177.584 -0.078 0.000 1.206 338 A CA -0.160 51.825 52.037 -0.087 0.000 0.850 338 A CB 0.183 18.902 19.000 -0.468 0.000 1.118 338 A HN 0.662 nan 8.150 nan 0.000 0.523 339 G N 1.388 110.148 108.800 -0.066 0.000 2.940 339 G HA2 0.440 4.406 3.960 0.011 0.000 0.164 339 G HA3 0.440 4.406 3.960 0.011 0.000 0.164 339 G C -0.326 174.536 174.900 -0.063 0.000 1.326 339 G CA -0.861 44.210 45.100 -0.049 0.000 1.020 339 G HN 0.717 nan 8.290 nan 0.000 0.586 340 K N 0.253 120.627 120.400 -0.042 0.000 2.451 340 K HA 0.372 4.698 4.320 0.011 0.000 0.280 340 K C 0.979 177.553 176.600 -0.043 0.000 1.020 340 K CA 1.112 57.375 56.287 -0.039 0.000 1.008 340 K CB 0.657 33.142 32.500 -0.026 0.000 0.917 340 K HN 1.005 nan 8.250 nan 0.000 0.478 341 G N 2.201 110.974 108.800 -0.045 0.000 2.179 341 G HA2 -0.259 3.707 3.960 0.011 0.000 0.260 341 G HA3 -0.259 3.707 3.960 0.011 0.000 0.260 341 G C -0.106 174.763 174.900 -0.051 0.000 0.977 341 G CA -0.128 44.949 45.100 -0.039 0.000 0.641 341 G HN 0.447 nan 8.290 nan 0.000 0.533 342 L N -0.201 120.968 121.223 -0.092 0.000 2.333 342 L HA 0.877 5.223 4.340 0.011 0.000 0.263 342 L C 0.064 176.789 176.870 -0.241 0.000 1.014 342 L CA -0.939 53.812 54.840 -0.150 0.000 0.820 342 L CB 2.168 44.123 42.059 -0.174 0.000 1.352 342 L HN 0.524 nan 8.230 nan 0.000 0.421 343 E N 0.308 120.311 120.200 -0.327 0.000 2.437 343 E HA 0.518 4.874 4.350 0.011 0.000 0.280 343 E C -1.777 174.509 176.600 -0.523 0.000 1.044 343 E CA -0.881 55.259 56.400 -0.434 0.000 0.826 343 E CB 1.491 31.094 29.700 -0.161 0.000 1.358 343 E HN 0.172 nan 8.360 nan 0.000 0.459 344 F N 0.774 120.731 119.950 0.012 0.000 2.399 344 F HA 0.310 4.844 4.527 0.011 0.000 0.334 344 F C 0.381 176.185 175.800 0.007 0.000 1.097 344 F CA -0.820 57.183 58.000 0.006 0.000 1.076 344 F CB 1.028 40.030 39.000 0.003 0.000 1.162 344 F HN 0.388 nan 8.300 nan 0.000 0.495 345 D N 1.311 121.816 120.400 0.174 0.000 2.365 345 D HA 0.080 4.726 4.640 0.011 0.000 0.237 345 D C 0.878 177.230 176.300 0.087 0.000 1.190 345 D CA -0.017 54.037 54.000 0.092 0.000 0.867 345 D CB 0.833 41.662 40.800 0.048 0.000 1.050 345 D HN 0.654 nan 8.370 nan 0.000 0.491 346 T N 0.335 114.936 114.554 0.078 0.000 3.219 346 T HA 0.081 4.438 4.350 0.011 0.000 0.249 346 T C 0.603 175.326 174.700 0.037 0.000 1.099 346 T CA -0.241 61.893 62.100 0.058 0.000 0.988 346 T CB -0.074 68.829 68.868 0.058 0.000 0.999 346 T HN 0.177 nan 8.240 nan 0.000 0.550 347 N N 2.309 121.029 118.700 0.033 0.000 2.328 347 N HA 0.114 4.860 4.740 0.011 0.000 0.247 347 N C 0.615 176.133 175.510 0.015 0.000 1.165 347 N CA 0.069 53.133 53.050 0.023 0.000 0.873 347 N CB 1.041 39.544 38.487 0.025 0.000 1.125 347 N HN 0.707 nan 8.380 nan 0.000 0.513 348 T N -2.256 112.306 114.554 0.014 0.000 2.852 348 T HA 0.178 4.535 4.350 0.011 0.000 0.281 348 T C 1.558 176.260 174.700 0.004 0.000 0.993 348 T CA -0.345 61.758 62.100 0.006 0.000 0.933 348 T CB 1.148 70.019 68.868 0.004 0.000 1.187 348 T HN 0.024 nan 8.240 nan 0.000 0.559 349 S N -1.016 114.685 115.700 0.001 0.000 2.527 349 S HA 0.067 4.543 4.470 0.011 0.000 0.222 349 S C 1.052 175.652 174.600 -0.000 0.000 0.985 349 S CA 0.078 58.279 58.200 0.000 0.000 0.921 349 S CB -0.534 62.665 63.200 -0.001 0.000 0.772 349 S HN 0.806 nan 8.310 nan 0.000 0.529 350 E N 1.396 121.596 120.200 -0.001 0.000 2.501 350 E HA 0.255 4.611 4.350 0.011 0.000 0.201 350 E C -0.341 176.257 176.600 -0.002 0.000 1.016 350 E CA -0.264 56.134 56.400 -0.003 0.000 0.920 350 E CB 0.710 30.407 29.700 -0.005 0.000 1.023 350 E HN 0.373 nan 8.360 nan 0.000 0.474 351 S N 2.222 117.923 115.700 0.002 0.000 2.632 351 S HA 0.178 4.654 4.470 0.011 0.000 0.271 351 S C -1.455 173.147 174.600 0.004 0.000 1.260 351 S CA -1.034 57.169 58.200 0.005 0.000 1.010 351 S CB 0.828 64.037 63.200 0.015 0.000 0.965 351 S HN 0.135 nan 8.310 nan 0.000 0.534 352 P HA 0.222 nan 4.420 nan 0.000 0.261 352 P C -0.165 177.127 177.300 -0.013 0.000 1.268 352 P CA 0.215 63.316 63.100 0.003 0.000 0.833 352 P CB 0.230 31.935 31.700 0.008 0.000 1.231 353 D N 0.454 120.845 120.400 -0.016 0.000 2.183 353 D HA 0.046 4.692 4.640 0.011 0.000 0.203 353 D C 0.824 177.103 176.300 -0.036 0.000 0.969 353 D CA 0.981 54.966 54.000 -0.026 0.000 0.842 353 D CB 0.280 41.069 40.800 -0.019 0.000 0.957 353 D HN 0.305 nan 8.370 nan 0.000 0.484 354 I N 1.781 122.335 120.570 -0.027 0.000 2.420 354 I HA 0.199 4.375 4.170 0.011 0.000 0.282 354 I C -0.766 175.340 176.117 -0.018 0.000 1.019 354 I CA -0.685 60.597 61.300 -0.031 0.000 1.130 354 I CB 1.168 39.155 38.000 -0.021 0.000 1.262 354 I HN -0.297 nan 8.210 nan 0.000 0.454 355 N N 7.750 126.433 118.700 -0.027 0.000 2.372 355 N HA 0.492 5.238 4.740 0.011 0.000 0.285 355 N C -2.509 173.034 175.510 0.056 0.000 1.008 355 N CA -1.359 51.705 53.050 0.023 0.000 0.880 355 N CB 1.678 40.200 38.487 0.058 0.000 1.239 355 N HN 0.282 nan 8.380 nan 0.000 0.484 356 P HA 0.273 nan 4.420 nan 0.000 0.274 356 P C -0.036 177.387 177.300 0.205 0.000 1.246 356 P CA -0.495 62.663 63.100 0.097 0.000 0.795 356 P CB 1.305 33.030 31.700 0.042 0.000 1.006 357 I N 0.904 121.599 120.570 0.209 0.000 2.428 357 I HA 0.268 4.444 4.170 0.011 0.000 0.289 357 I C 0.327 176.468 176.117 0.041 0.000 1.019 357 I CA -0.478 60.935 61.300 0.188 0.000 1.351 357 I CB 0.472 38.590 38.000 0.197 0.000 1.412 357 I HN 0.449 nan 8.210 nan 0.000 0.513 358 K N 4.017 124.406 120.400 -0.018 0.000 2.466 358 K HA 0.575 4.902 4.320 0.011 0.000 0.260 358 K C -0.810 175.783 176.600 -0.011 0.000 1.011 358 K CA -0.841 55.432 56.287 -0.023 0.000 0.871 358 K CB 1.389 33.870 32.500 -0.033 0.000 1.404 358 K HN 0.552 nan 8.250 nan 0.000 0.450 359 T N -1.200 113.394 114.554 0.066 0.000 2.828 359 T HA 0.210 4.567 4.350 0.011 0.000 0.290 359 T C -0.287 174.469 174.700 0.092 0.000 1.019 359 T CA -0.738 61.407 62.100 0.076 0.000 1.031 359 T CB 0.839 69.786 68.868 0.131 0.000 1.001 359 T HN 0.607 nan 8.240 nan 0.000 0.531 360 K N 1.598 122.014 120.400 0.026 0.000 2.339 360 K HA 0.562 4.888 4.320 0.011 0.000 0.264 360 K C -0.755 175.839 176.600 -0.010 0.000 0.986 360 K CA -0.981 55.313 56.287 0.011 0.000 0.866 360 K CB 0.516 32.998 32.500 -0.030 0.000 1.103 360 K HN 0.786 nan 8.250 nan 0.000 0.441 361 I N 0.419 120.973 120.570 -0.027 0.000 2.689 361 I HA 0.769 4.945 4.170 0.011 0.000 0.299 361 I C -0.133 175.939 176.117 -0.074 0.000 1.059 361 I CA -0.765 60.482 61.300 -0.088 0.000 1.055 361 I CB 2.346 40.211 38.000 -0.225 0.000 1.243 361 I HN 0.631 nan 8.210 nan 0.000 0.425 362 G N 2.210 110.968 108.800 -0.069 0.000 3.247 362 G HA2 0.405 4.372 3.960 0.011 0.000 0.199 362 G HA3 0.405 4.372 3.960 0.011 0.000 0.199 362 G C -0.910 173.956 174.900 -0.056 0.000 1.172 362 G CA -0.851 44.218 45.100 -0.052 0.000 0.844 362 G HN 0.665 nan 8.290 nan 0.000 0.619 363 S N 0.003 115.679 115.700 -0.040 0.000 2.931 363 S HA 0.319 4.795 4.470 0.011 0.000 0.342 363 S C 1.392 175.969 174.600 -0.039 0.000 1.220 363 S CA 1.535 59.714 58.200 -0.036 0.000 1.045 363 S CB 0.087 63.271 63.200 -0.027 0.000 0.758 363 S HN 2.176 nan 8.310 nan 0.000 0.508 364 G N 2.524 111.301 108.800 -0.039 0.000 2.194 364 G HA2 -0.219 3.748 3.960 0.011 0.000 0.236 364 G HA3 -0.219 3.748 3.960 0.011 0.000 0.236 364 G C -0.027 174.851 174.900 -0.036 0.000 0.987 364 G CA -0.041 45.039 45.100 -0.033 0.000 0.635 364 G HN 0.661 nan 8.290 nan 0.000 0.520 365 I N 0.323 120.854 120.570 -0.065 0.000 2.608 365 I HA 0.698 4.875 4.170 0.011 0.000 0.295 365 I C -0.717 175.302 176.117 -0.163 0.000 1.049 365 I CA -0.958 60.281 61.300 -0.102 0.000 1.063 365 I CB 2.214 40.139 38.000 -0.126 0.000 1.248 365 I HN 0.019 nan 8.210 nan 0.000 0.424 366 D N 2.113 122.399 120.400 -0.190 0.000 2.664 366 D HA 0.424 5.070 4.640 0.011 0.000 0.292 366 D C -1.631 174.466 176.300 -0.337 0.000 1.214 366 D CA -0.356 53.491 54.000 -0.256 0.000 0.932 366 D CB 1.890 42.643 40.800 -0.078 0.000 1.420 366 D HN 0.157 nan 8.370 nan 0.000 0.471 367 Y N 0.961 121.270 120.300 0.015 0.000 2.334 367 Y HA 0.278 4.834 4.550 0.011 0.000 0.328 367 Y C 1.096 177.001 175.900 0.009 0.000 1.130 367 Y CA -0.861 57.244 58.100 0.008 0.000 1.163 367 Y CB 0.745 39.208 38.460 0.004 0.000 1.207 367 Y HN 0.276 nan 8.280 nan 0.000 0.471 368 N N 0.264 119.064 118.700 0.167 0.000 2.374 368 N HA 0.015 4.762 4.740 0.011 0.000 0.284 368 N C 0.839 176.398 175.510 0.083 0.000 1.280 368 N CA -0.226 52.879 53.050 0.092 0.000 0.963 368 N CB 0.244 38.756 38.487 0.042 0.000 1.141 368 N HN 0.739 nan 8.380 nan 0.000 0.565 369 E N -0.863 119.364 120.200 0.046 0.000 2.160 369 E HA -0.152 4.205 4.350 0.011 0.000 0.195 369 E C 0.269 176.877 176.600 0.015 0.000 0.991 369 E CA 0.879 57.298 56.400 0.030 0.000 0.810 369 E CB -0.144 29.568 29.700 0.019 0.000 0.742 369 E HN 0.534 nan 8.360 nan 0.000 0.466 370 N N -0.764 117.943 118.700 0.012 0.000 2.314 370 N HA 0.017 4.763 4.740 0.011 0.000 0.200 370 N C 0.625 176.126 175.510 -0.014 0.000 1.135 370 N CA 0.552 53.599 53.050 -0.004 0.000 0.835 370 N CB 1.051 39.536 38.487 -0.005 0.000 0.989 370 N HN 0.235 nan 8.380 nan 0.000 0.478 371 G N 0.655 109.452 108.800 -0.004 0.000 2.141 371 G HA2 -0.269 3.697 3.960 0.011 0.000 0.242 371 G HA3 -0.269 3.697 3.960 0.011 0.000 0.242 371 G C 0.160 175.093 174.900 0.055 0.000 0.982 371 G CA 0.145 45.206 45.100 -0.064 0.000 0.662 371 G HN 0.509 nan 8.290 nan 0.000 0.527 372 A N 0.220 123.103 122.820 0.105 0.000 2.327 372 A HA 0.805 5.131 4.320 0.011 0.000 0.283 372 A C 0.670 178.371 177.584 0.195 0.000 1.127 372 A CA -0.135 51.971 52.037 0.116 0.000 0.810 372 A CB 0.371 19.396 19.000 0.042 0.000 1.066 372 A HN 0.536 nan 8.150 nan 0.000 0.492 373 M N 2.392 122.092 119.600 0.165 0.000 2.200 373 M HA 0.354 4.841 4.480 0.011 0.000 0.355 373 M C -0.084 176.225 176.300 0.014 0.000 1.283 373 M CA 0.449 55.788 55.300 0.066 0.000 1.124 373 M CB 0.139 32.755 32.600 0.026 0.000 1.625 373 M HN 0.671 nan 8.290 nan 0.000 0.463 374 I N -0.655 119.912 120.570 -0.004 0.000 3.002 374 I HA 0.685 4.861 4.170 0.011 0.000 0.310 374 I C 0.001 176.159 176.117 0.068 0.000 1.087 374 I CA -0.918 60.394 61.300 0.020 0.000 1.017 374 I CB 2.264 40.278 38.000 0.023 0.000 1.226 374 I HN 0.636 nan 8.210 nan 0.000 0.443 375 T N 0.576 115.239 114.554 0.183 0.000 2.884 375 T HA 0.322 4.678 4.350 0.011 0.000 0.298 375 T C -0.129 174.676 174.700 0.174 0.000 0.998 375 T CA -0.710 61.491 62.100 0.168 0.000 1.124 375 T CB 0.735 69.707 68.868 0.173 0.000 0.931 375 T HN 0.619 nan 8.240 nan 0.000 0.531 376 K N 3.019 123.449 120.400 0.050 0.000 2.285 376 K HA 0.368 4.695 4.320 0.011 0.000 0.286 376 K C -0.496 176.076 176.600 -0.046 0.000 1.072 376 K CA -0.395 55.902 56.287 0.015 0.000 0.913 376 K CB 0.538 33.032 32.500 -0.011 0.000 1.067 376 K HN 0.575 nan 8.250 nan 0.000 0.479 377 L N 2.198 123.361 121.223 -0.101 0.000 2.317 377 L HA 0.473 4.819 4.340 0.011 0.000 0.281 377 L C 0.810 177.613 176.870 -0.113 0.000 1.024 377 L CA -0.673 54.063 54.840 -0.173 0.000 0.810 377 L CB 1.737 43.568 42.059 -0.380 0.000 1.240 377 L HN 0.729 nan 8.230 nan 0.000 0.427 378 G N 0.949 109.692 108.800 -0.095 0.000 3.039 378 G HA2 0.621 4.587 3.960 0.011 0.000 0.159 378 G HA3 0.621 4.587 3.960 0.011 0.000 0.159 378 G C -0.558 174.303 174.900 -0.067 0.000 1.284 378 G CA -0.418 44.643 45.100 -0.065 0.000 0.996 378 G HN 0.713 nan 8.290 nan 0.000 0.592 379 A N -1.176 121.615 122.820 -0.048 0.000 2.545 379 A HA 0.481 4.807 4.320 0.011 0.000 0.253 379 A C 1.490 179.045 177.584 -0.048 0.000 1.074 379 A CA 1.449 53.461 52.037 -0.042 0.000 0.760 379 A CB -0.792 18.190 19.000 -0.029 0.000 1.005 379 A HN 2.513 nan 8.150 nan 0.000 0.506 380 G N 1.225 109.996 108.800 -0.048 0.000 2.175 380 G HA2 -0.185 3.782 3.960 0.011 0.000 0.244 380 G HA3 -0.185 3.782 3.960 0.011 0.000 0.244 380 G C -0.044 174.819 174.900 -0.062 0.000 0.982 380 G CA 0.341 45.413 45.100 -0.046 0.000 0.641 380 G HN 0.893 nan 8.290 nan 0.000 0.527 381 L N 1.233 122.402 121.223 -0.090 0.000 2.362 381 L HA 0.778 5.125 4.340 0.011 0.000 0.271 381 L C 0.161 176.921 176.870 -0.184 0.000 1.002 381 L CA -0.457 54.305 54.840 -0.130 0.000 0.818 381 L CB 2.357 44.327 42.059 -0.148 0.000 1.298 381 L HN 0.387 nan 8.230 nan 0.000 0.420 382 S N 0.487 116.064 115.700 -0.206 0.000 2.556 382 S HA 0.668 5.145 4.470 0.011 0.000 0.271 382 S C -0.938 173.509 174.600 -0.255 0.000 1.135 382 S CA -0.846 57.220 58.200 -0.222 0.000 0.858 382 S CB 1.460 64.611 63.200 -0.083 0.000 1.114 382 S HN 0.212 nan 8.310 nan 0.000 0.468 383 F N 2.699 122.648 119.950 -0.002 0.000 2.443 383 F HA 0.362 4.896 4.527 0.011 0.000 0.353 383 F C 1.137 176.937 175.800 -0.000 0.000 1.101 383 F CA -0.454 57.546 58.000 -0.001 0.000 1.226 383 F CB 0.510 39.510 39.000 -0.001 0.000 1.140 383 F HN 0.764 nan 8.300 nan 0.000 0.557 384 D N 0.936 121.456 120.400 0.200 0.000 2.451 384 D HA 0.044 4.690 4.640 0.011 0.000 0.259 384 D C 0.762 177.125 176.300 0.104 0.000 1.201 384 D CA -0.606 53.461 54.000 0.112 0.000 1.028 384 D CB 0.196 41.040 40.800 0.073 0.000 1.095 384 D HN 0.426 nan 8.370 nan 0.000 0.539 385 N N -0.995 117.742 118.700 0.061 0.000 2.571 385 N HA -0.094 4.652 4.740 0.011 0.000 0.189 385 N C -0.023 175.500 175.510 0.023 0.000 1.154 385 N CA 0.077 53.151 53.050 0.039 0.000 0.907 385 N CB -0.146 38.357 38.487 0.027 0.000 0.977 385 N HN 0.208 nan 8.380 nan 0.000 0.449 386 S N -1.064 114.654 115.700 0.030 0.000 2.602 386 S HA 0.407 4.884 4.470 0.011 0.000 0.240 386 S C 0.971 175.574 174.600 0.004 0.000 0.992 386 S CA -0.113 58.095 58.200 0.013 0.000 0.971 386 S CB 0.261 63.471 63.200 0.017 0.000 0.855 386 S HN 0.644 nan 8.310 nan 0.000 0.481 387 G N 1.538 110.339 108.800 0.002 0.000 2.143 387 G HA2 -0.179 3.788 3.960 0.011 0.000 0.248 387 G HA3 -0.179 3.788 3.960 0.011 0.000 0.248 387 G C 0.099 175.040 174.900 0.068 0.000 0.991 387 G CA 0.063 45.121 45.100 -0.070 0.000 0.689 387 G HN 0.851 nan 8.290 nan 0.000 0.522 388 A N -0.424 122.494 122.820 0.163 0.000 2.306 388 A HA 0.830 5.157 4.320 0.011 0.000 0.330 388 A C 0.418 178.156 177.584 0.257 0.000 1.146 388 A CA -0.691 51.454 52.037 0.180 0.000 0.827 388 A CB 0.777 19.833 19.000 0.094 0.000 1.178 388 A HN 0.732 nan 8.150 nan 0.000 0.490 389 I N 1.325 122.001 120.570 0.176 0.000 2.496 389 I HA 0.370 4.546 4.170 0.011 0.000 0.285 389 I C 0.711 176.830 176.117 0.003 0.000 1.080 389 I CA 0.350 61.674 61.300 0.040 0.000 1.404 389 I CB 1.178 39.171 38.000 -0.011 0.000 1.403 389 I HN 0.644 nan 8.210 nan 0.000 0.539 390 T N 6.150 120.680 114.554 -0.040 0.000 2.864 390 T HA 0.492 4.848 4.350 0.011 0.000 0.299 390 T C -0.489 174.182 174.700 -0.048 0.000 1.166 390 T CA -0.684 61.401 62.100 -0.025 0.000 1.007 390 T CB 1.233 70.103 68.868 0.003 0.000 1.219 390 T HN 0.240 nan 8.240 nan 0.000 0.506 391 I N 3.428 123.979 120.570 -0.032 0.000 2.452 391 I HA 0.268 4.445 4.170 0.011 0.000 0.287 391 I C 1.525 177.624 176.117 -0.029 0.000 1.079 391 I CA -0.063 61.217 61.300 -0.034 0.000 1.387 391 I CB 0.115 38.101 38.000 -0.023 0.000 1.404 391 I HN 0.759 nan 8.210 nan 0.000 0.522 392 G N 6.640 115.418 108.800 -0.037 0.000 2.606 392 G HA2 0.338 4.304 3.960 0.011 0.000 0.252 392 G HA3 0.338 4.304 3.960 0.011 0.000 0.252 392 G C -0.095 174.795 174.900 -0.016 0.000 1.206 392 G CA -0.356 44.726 45.100 -0.029 0.000 0.861 392 G HN 0.842 nan 8.290 nan 0.000 0.561 458 Y N 0.642 120.937 120.300 -0.008 0.000 2.509 458 Y HA 0.612 5.168 4.550 0.009 0.000 0.341 458 Y C 0.992 176.897 175.900 0.008 0.000 1.038 458 Y CA -1.212 56.889 58.100 0.001 0.000 1.089 458 Y CB 1.896 40.364 38.460 0.014 0.000 1.241 458 Y HN 0.640 nan 8.280 nan 0.000 0.468 459 I N 2.362 123.043 120.570 0.184 0.000 2.638 459 I HA 0.418 4.595 4.170 0.011 0.000 0.286 459 I C -2.476 173.774 176.117 0.222 0.000 1.088 459 I CA -1.875 59.508 61.300 0.138 0.000 1.397 459 I CB 0.036 38.091 38.000 0.092 0.000 1.414 459 I HN 0.478 nan 8.210 nan 0.000 0.566 460 P HA 0.377 nan 4.420 nan 0.000 0.287 460 P C -0.759 176.771 177.300 0.384 0.000 1.296 460 P CA -0.525 62.735 63.100 0.267 0.000 0.811 460 P CB 0.719 32.549 31.700 0.217 0.000 1.211 461 E N -0.299 119.985 120.200 0.141 0.000 2.413 461 E HA 0.354 4.711 4.350 0.011 0.000 0.263 461 E C -0.060 176.330 176.600 -0.351 0.000 1.015 461 E CA -0.033 56.312 56.400 -0.092 0.000 0.916 461 E CB 0.176 29.811 29.700 -0.108 0.000 0.947 461 E HN 0.516 nan 8.360 nan 0.000 0.440 462 A N 5.001 127.164 122.820 -1.095 0.000 2.267 462 A HA 0.459 4.785 4.320 0.011 0.000 0.271 462 A C -2.121 175.008 177.584 -0.758 0.000 1.131 462 A CA -1.138 49.944 52.037 -1.591 0.000 0.818 462 A CB -0.497 17.371 19.000 -1.887 0.000 1.118 462 A HN 0.622 nan 8.150 nan 0.000 0.501 463 P HA 0.172 nan 4.420 nan 0.000 0.268 463 P C -0.783 176.402 177.300 -0.191 0.000 1.204 463 P CA 0.245 63.119 63.100 -0.376 0.000 0.768 463 P CB 0.300 31.818 31.700 -0.304 0.000 0.842 464 R N 2.996 123.432 120.500 -0.108 0.000 2.870 464 R HA 0.144 4.491 4.340 0.011 0.000 0.254 464 R C -0.272 176.027 176.300 -0.002 0.000 1.392 464 R CA 0.010 56.080 56.100 -0.049 0.000 1.322 464 R CB -0.204 30.063 30.300 -0.055 0.000 1.205 464 R HN 0.519 nan 8.270 nan 0.000 0.597 465 D N 0.152 120.579 120.400 0.045 0.000 2.636 465 D HA 0.101 4.747 4.640 0.011 0.000 0.270 465 D C 0.990 177.319 176.300 0.048 0.000 1.430 465 D CA -0.061 53.972 54.000 0.055 0.000 0.796 465 D CB 0.615 41.468 40.800 0.089 0.000 1.117 465 D HN 0.407 nan 8.370 nan 0.000 0.480 466 G N 0.122 108.944 108.800 0.037 0.000 2.189 466 G HA2 -0.355 3.611 3.960 0.011 0.000 0.267 466 G HA3 -0.355 3.611 3.960 0.011 0.000 0.267 466 G C 0.150 175.053 174.900 0.005 0.000 0.975 466 G CA 0.602 45.712 45.100 0.016 0.000 0.644 466 G HN 0.601 nan 8.290 nan 0.000 0.537 467 Q N -0.109 119.704 119.800 0.021 0.000 2.248 467 Q HA 0.789 5.135 4.340 0.011 0.000 0.263 467 Q C 0.261 176.182 176.000 -0.132 0.000 1.007 467 Q CA 0.125 55.874 55.803 -0.091 0.000 0.877 467 Q CB 1.529 30.156 28.738 -0.184 0.000 1.315 467 Q HN 0.867 nan 8.270 nan 0.000 0.454 468 A N 1.676 124.361 122.820 -0.226 0.000 2.295 468 A HA 0.675 5.001 4.320 0.011 0.000 0.318 468 A C -1.579 175.795 177.584 -0.351 0.000 1.134 468 A CA -0.149 51.799 52.037 -0.148 0.000 0.827 468 A CB 0.464 19.436 19.000 -0.047 0.000 1.136 468 A HN 0.673 nan 8.150 nan 0.000 0.493 469 Y N -0.590 119.765 120.300 0.091 0.000 2.524 469 Y HA 0.526 5.090 4.550 0.023 0.000 0.347 469 Y C 0.011 176.128 175.900 0.363 0.000 1.005 469 Y CA -0.658 57.579 58.100 0.229 0.000 1.025 469 Y CB 2.571 41.148 38.460 0.195 0.000 1.275 469 Y HN 0.709 nan 8.280 nan 0.000 0.460 470 V N -0.264 120.010 119.914 0.599 0.000 3.040 470 V HA 0.741 4.867 4.120 0.011 0.000 0.312 470 V C -0.921 175.373 176.094 0.334 0.000 1.115 470 V CA -1.337 61.218 62.300 0.424 0.000 0.998 470 V CB 1.965 33.920 31.823 0.219 0.000 1.042 470 V HN 0.623 nan 8.190 nan 0.000 0.433 471 R N 2.150 122.671 120.500 0.036 0.000 2.221 471 R HA 0.597 4.944 4.340 0.011 0.000 0.327 471 R C -0.553 175.663 176.300 -0.139 0.000 1.033 471 R CA -0.138 55.812 56.100 -0.251 0.000 0.887 471 R CB 0.601 30.638 30.300 -0.438 0.000 1.057 471 R HN 0.956 nan 8.270 nan 0.000 0.455 472 K N 2.956 123.298 120.400 -0.096 0.000 2.541 472 K HA 0.225 4.552 4.320 0.011 0.000 0.250 472 K C -1.156 175.409 176.600 -0.058 0.000 0.950 472 K CA -0.473 55.782 56.287 -0.054 0.000 0.805 472 K CB 0.970 33.507 32.500 0.062 0.000 1.166 472 K HN 0.576 nan 8.250 nan 0.000 0.430 473 D N 3.718 124.075 120.400 -0.072 0.000 2.697 473 D HA -0.177 4.469 4.640 0.011 0.000 0.235 473 D C 0.582 176.831 176.300 -0.084 0.000 1.167 473 D CA 1.928 55.892 54.000 -0.062 0.000 0.656 473 D CB -1.129 39.656 40.800 -0.025 0.000 1.025 473 D HN 1.107 nan 8.370 nan 0.000 0.419 474 G N 0.085 108.802 108.800 -0.138 0.000 2.233 474 G HA2 -0.335 3.632 3.960 0.011 0.000 0.270 474 G HA3 -0.335 3.632 3.960 0.011 0.000 0.270 474 G C 0.055 174.841 174.900 -0.189 0.000 1.011 474 G CA 0.936 45.933 45.100 -0.171 0.000 0.762 474 G HN 0.556 nan 8.290 nan 0.000 0.511 475 E N -1.625 118.460 120.200 -0.192 0.000 2.317 475 E HA 0.417 4.773 4.350 0.011 0.000 0.270 475 E C -0.738 175.758 176.600 -0.173 0.000 0.885 475 E CA -1.118 55.201 56.400 -0.136 0.000 0.760 475 E CB 1.201 30.898 29.700 -0.005 0.000 1.227 475 E HN 0.275 nan 8.360 nan 0.000 0.434 476 W N 2.106 123.427 121.300 0.035 0.000 2.419 476 W HA 0.282 4.936 4.660 -0.010 0.000 0.312 476 W C -0.365 176.298 176.519 0.240 0.000 1.323 476 W CA -0.368 57.025 57.345 0.080 0.000 1.293 476 W CB 0.546 29.888 29.460 -0.197 0.000 1.324 476 W HN 0.105 nan 8.180 nan 0.000 0.512 477 V N 5.294 125.539 119.914 0.552 0.000 2.581 477 V HA 0.328 4.455 4.120 0.011 0.000 0.303 477 V C 0.262 176.631 176.094 0.458 0.000 1.041 477 V CA -1.442 61.139 62.300 0.467 0.000 0.907 477 V CB 1.531 33.573 31.823 0.365 0.000 0.994 477 V HN 0.256 nan 8.190 nan 0.000 0.442 478 L N 4.068 125.383 121.223 0.153 0.000 2.615 478 L HA 0.011 4.357 4.340 0.011 0.000 0.271 478 L C 1.601 178.436 176.870 -0.059 0.000 1.183 478 L CA -0.214 54.511 54.840 -0.190 0.000 0.933 478 L CB -0.070 41.848 42.059 -0.235 0.000 1.199 478 L HN 0.612 nan 8.230 nan 0.000 0.487 479 L N 3.164 124.403 121.223 0.028 0.000 2.171 479 L HA -0.312 4.034 4.340 0.011 0.000 0.216 479 L C 2.470 179.369 176.870 0.049 0.000 1.084 479 L CA 2.012 56.954 54.840 0.169 0.000 0.771 479 L CB -0.486 41.627 42.059 0.089 0.000 0.890 479 L HN 0.816 nan 8.230 nan 0.000 0.437 480 S N -1.205 114.439 115.700 -0.094 0.000 2.380 480 S HA -0.281 4.195 4.470 0.011 0.000 0.229 480 S C 1.757 176.246 174.600 -0.186 0.000 1.043 480 S CA 1.942 60.070 58.200 -0.121 0.000 1.038 480 S CB -1.121 61.995 63.200 -0.140 0.000 0.872 480 S HN 0.700 nan 8.310 nan 0.000 0.456 481 T N 1.203 115.519 114.554 -0.396 0.000 2.803 481 T HA -0.068 4.288 4.350 0.011 0.000 0.269 481 T C 1.098 175.496 174.700 -0.503 0.000 1.052 481 T CA 1.256 62.990 62.100 -0.610 0.000 1.136 481 T CB -0.428 67.742 68.868 -1.163 0.000 0.864 481 T HN 0.450 nan 8.240 nan 0.000 0.467 482 F N 0.458 120.408 119.950 0.000 0.000 2.721 482 F HA 0.465 4.997 4.527 0.008 0.000 0.301 482 F C 0.812 176.613 175.800 0.001 0.000 1.096 482 F CA -0.715 57.287 58.000 0.004 0.000 1.308 482 F CB -0.275 38.732 39.000 0.011 0.000 1.086 482 F HN 0.060 nan 8.300 nan 0.000 0.587 483 L N 0.000 121.285 121.223 0.103 0.000 2.949 483 L HA 0.000 4.346 4.340 0.011 0.000 0.249 483 L CA 0.000 54.877 54.840 0.062 0.000 0.813 483 L CB 0.000 42.086 42.059 0.044 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502