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 1gao_1_C DATA FIRST_RESID 401 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCASCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 401 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.700 177.584 0.193 0.000 1.274 401 A CA 0.000 52.146 52.037 0.181 0.000 0.836 401 A CB 0.000 19.056 19.000 0.094 0.000 0.831 402 F N 0.382 120.339 119.950 0.011 0.000 2.370 402 F HA 0.689 5.218 4.527 0.003 0.000 0.319 402 F C 0.562 176.383 175.800 0.035 0.000 1.129 402 F CA -0.407 57.614 58.000 0.035 0.000 1.109 402 F CB 1.818 40.832 39.000 0.023 0.000 1.262 402 F HN 0.377 nan 8.300 nan 0.000 0.534 403 V N 1.863 121.887 119.914 0.183 0.000 2.888 403 V HA 0.395 4.519 4.120 0.007 0.000 0.309 403 V C -0.987 175.247 176.094 0.234 0.000 1.114 403 V CA -0.987 61.417 62.300 0.174 0.000 0.940 403 V CB 2.114 34.030 31.823 0.154 0.000 1.021 403 V HN 0.425 nan 8.190 nan 0.000 0.426 404 V N 3.726 123.777 119.914 0.228 0.000 2.407 404 V HA 0.576 4.700 4.120 0.007 0.000 0.278 404 V C 0.610 176.928 176.094 0.374 0.000 1.037 404 V CA -0.062 62.383 62.300 0.243 0.000 0.900 404 V CB 1.530 33.395 31.823 0.070 0.000 0.983 404 V HN 1.097 nan 8.190 nan 0.000 0.459 405 T N -0.227 114.447 114.554 0.201 0.000 2.919 405 T HA 0.266 4.620 4.350 0.007 0.000 0.282 405 T C 1.021 175.491 174.700 -0.382 0.000 1.020 405 T CA -0.352 61.517 62.100 -0.384 0.000 0.994 405 T CB 1.446 70.137 68.868 -0.295 0.000 1.180 405 T HN 0.607 nan 8.240 nan 0.000 0.566 406 D N 0.373 120.115 120.400 -1.097 0.000 2.242 406 D HA -0.262 4.382 4.640 0.007 0.000 0.190 406 D C 1.495 177.822 176.300 0.044 0.000 1.012 406 D CA 1.827 55.627 54.000 -0.333 0.000 0.875 406 D CB -0.194 40.485 40.800 -0.201 0.000 0.922 406 D HN 0.584 nan 8.370 nan 0.000 0.448 407 N N -0.032 118.722 118.700 0.088 0.000 2.585 407 N HA -0.114 4.630 4.740 0.007 0.000 0.188 407 N C 1.706 177.350 175.510 0.223 0.000 1.102 407 N CA 0.439 53.590 53.050 0.169 0.000 0.920 407 N CB -0.565 38.020 38.487 0.164 0.000 0.963 407 N HN 0.302 nan 8.380 nan 0.000 0.447 408 C N -0.190 119.288 119.300 0.297 0.000 2.457 408 C HA 0.196 4.660 4.460 0.007 0.000 0.278 408 C C 1.042 176.242 174.990 0.350 0.000 1.309 408 C CA -0.456 58.773 59.018 0.352 0.000 1.735 408 C CB -1.035 26.980 27.740 0.458 0.000 1.992 408 C HN 0.307 nan 8.230 nan 0.000 0.493 409 I N 2.595 123.380 120.570 0.358 0.000 2.752 409 I HA 0.011 4.185 4.170 0.007 0.000 0.289 409 I C 1.150 177.279 176.117 0.020 0.000 1.197 409 I CA 0.829 62.230 61.300 0.168 0.000 1.432 409 I CB 0.276 38.268 38.000 -0.013 0.000 1.359 409 I HN 0.427 nan 8.210 nan 0.000 0.571 410 K N 2.338 122.681 120.400 -0.095 0.000 3.363 410 K HA -0.252 4.072 4.320 0.007 0.000 0.313 410 K C 0.645 177.123 176.600 -0.203 0.000 1.259 410 K CA 1.067 57.187 56.287 -0.279 0.000 0.942 410 K CB -1.845 30.216 32.500 -0.731 0.000 1.229 410 K HN 0.777 nan 8.250 nan 0.000 0.440 411 C N -0.017 119.199 119.300 -0.139 0.000 2.617 411 C HA 0.112 4.576 4.460 0.007 0.000 0.297 411 C C 1.173 175.916 174.990 -0.413 0.000 1.689 411 C CA 0.186 59.002 59.018 -0.335 0.000 2.073 411 C CB 0.048 27.625 27.740 -0.272 0.000 1.751 411 C HN 0.586 nan 8.230 nan 0.000 0.731 412 K N 0.377 120.672 120.400 -0.174 0.000 3.451 412 K HA -0.241 4.083 4.320 0.007 0.000 0.273 412 K C -0.076 176.463 176.600 -0.101 0.000 0.944 412 K CA 0.142 56.387 56.287 -0.071 0.000 0.734 412 K CB -1.228 31.245 32.500 -0.045 0.000 1.437 412 K HN 0.718 nan 8.250 nan 0.000 0.454 413 Y N 0.191 120.490 120.300 -0.001 0.000 2.403 413 Y HA -0.211 4.345 4.550 0.010 0.000 0.291 413 Y C 2.159 178.024 175.900 -0.059 0.000 1.143 413 Y CA 1.744 59.830 58.100 -0.023 0.000 1.257 413 Y CB -0.166 38.284 38.460 -0.016 0.000 0.984 413 Y HN 0.712 nan 8.280 nan 0.000 0.550 414 T N -4.026 110.562 114.554 0.057 0.000 7.879 414 T HA -0.375 3.979 4.350 0.007 0.000 0.329 414 T C 0.869 175.501 174.700 -0.114 0.000 1.790 414 T CA 1.102 63.157 62.100 -0.074 0.000 2.688 414 T CB -1.906 66.908 68.868 -0.090 0.000 2.624 414 T HN 0.517 nan 8.240 nan 0.000 1.233 415 D N 0.916 121.282 120.400 -0.057 0.000 2.228 415 D HA -0.150 4.494 4.640 0.007 0.000 0.203 415 D C 2.593 178.796 176.300 -0.162 0.000 0.988 415 D CA 1.816 55.760 54.000 -0.093 0.000 0.864 415 D CB -0.554 40.202 40.800 -0.074 0.000 0.928 415 D HN 1.014 nan 8.370 nan 0.000 0.469 416 C N 0.500 119.663 119.300 -0.228 0.000 2.403 416 C HA -0.097 4.367 4.460 0.007 0.000 0.279 416 C C 2.867 177.528 174.990 -0.548 0.000 1.269 416 C CA 0.755 59.567 59.018 -0.343 0.000 1.774 416 C CB -1.580 25.919 27.740 -0.401 0.000 1.993 416 C HN 0.269 nan 8.230 nan 0.000 0.496 417 V N -0.688 118.860 119.914 -0.611 0.000 2.719 417 V HA -0.019 4.105 4.120 0.007 0.000 0.252 417 V C 2.491 178.466 176.094 -0.198 0.000 1.065 417 V CA 2.127 64.127 62.300 -0.499 0.000 1.086 417 V CB -1.096 30.491 31.823 -0.393 0.000 0.700 417 V HN 0.473 nan 8.190 nan 0.000 0.467 418 E N 0.545 120.649 120.200 -0.161 0.000 2.169 418 E HA -0.190 4.164 4.350 0.007 0.000 0.202 418 E C 1.850 178.413 176.600 -0.061 0.000 1.016 418 E CA 1.958 58.302 56.400 -0.093 0.000 0.817 418 E CB -0.254 29.397 29.700 -0.082 0.000 0.736 418 E HN 0.514 nan 8.360 nan 0.000 0.462 419 V N -0.923 118.955 119.914 -0.060 0.000 3.528 419 V HA 0.131 4.255 4.120 0.007 0.000 0.294 419 V C 0.078 176.175 176.094 0.005 0.000 1.404 419 V CA -0.084 62.198 62.300 -0.030 0.000 1.065 419 V CB 0.555 32.352 31.823 -0.044 0.000 0.904 419 V HN 0.329 nan 8.190 nan 0.000 0.435 420 C N 3.771 123.101 119.300 0.051 0.000 2.482 420 C HA 0.368 4.832 4.460 0.007 0.000 0.378 420 C C 0.201 175.224 174.990 0.055 0.000 1.284 420 C CA -0.994 58.091 59.018 0.112 0.000 1.826 420 C CB 0.744 28.673 27.740 0.314 0.000 2.473 420 C HN 0.471 nan 8.230 nan 0.000 0.562 421 P HA -0.054 nan 4.420 nan 0.000 0.224 421 P C 0.877 178.186 177.300 0.015 0.000 1.157 421 P CA 1.455 64.561 63.100 0.011 0.000 0.799 421 P CB -0.062 31.637 31.700 -0.002 0.000 0.809 422 V N -4.098 115.829 119.914 0.022 0.000 3.542 422 V HA 0.256 4.380 4.120 0.007 0.000 0.296 422 V C -0.306 175.806 176.094 0.030 0.000 1.364 422 V CA -0.240 62.071 62.300 0.018 0.000 1.118 422 V CB -1.410 30.418 31.823 0.009 0.000 0.972 422 V HN -0.094 nan 8.190 nan 0.000 0.430 423 D N 1.193 121.625 120.400 0.053 0.000 2.802 423 D HA -0.204 4.440 4.640 0.007 0.000 0.229 423 D C 0.814 177.141 176.300 0.046 0.000 1.203 423 D CA 1.283 55.319 54.000 0.059 0.000 0.712 423 D CB -1.360 39.444 40.800 0.007 0.000 0.973 423 D HN 0.942 nan 8.370 nan 0.000 0.407 424 C N -1.367 117.983 119.300 0.083 0.000 2.589 424 C HA 0.468 4.932 4.460 0.007 0.000 0.307 424 C C 0.676 175.729 174.990 0.104 0.000 1.328 424 C CA -1.063 58.033 59.018 0.130 0.000 1.742 424 C CB -1.431 26.337 27.740 0.048 0.000 2.037 424 C HN 0.186 nan 8.230 nan 0.000 0.592 425 F N 1.160 121.099 119.950 -0.019 0.000 2.408 425 F HA 0.599 5.129 4.527 0.005 0.000 0.344 425 F C 0.176 175.786 175.800 -0.316 0.000 1.112 425 F CA -0.283 57.717 58.000 -0.000 0.000 1.096 425 F CB 0.764 39.742 39.000 -0.036 0.000 1.129 425 F HN 0.160 nan 8.300 nan 0.000 0.486 426 Y N 0.912 121.399 120.300 0.311 0.000 2.524 426 Y HA 0.407 4.960 4.550 0.006 0.000 0.344 426 Y C -0.252 175.834 175.900 0.310 0.000 1.012 426 Y CA -1.023 57.254 58.100 0.295 0.000 1.068 426 Y CB 1.798 40.455 38.460 0.329 0.000 1.249 426 Y HN 0.455 nan 8.280 nan 0.000 0.468 427 E N 0.745 121.108 120.200 0.272 0.000 2.199 427 E HA 0.619 4.973 4.350 0.007 0.000 0.269 427 E C -0.793 175.412 176.600 -0.658 0.000 0.899 427 E CA -0.645 55.718 56.400 -0.061 0.000 0.772 427 E CB 1.584 31.220 29.700 -0.106 0.000 1.155 427 E HN 0.892 nan 8.360 nan 0.000 0.408 428 G N 3.078 111.236 108.800 -1.071 0.000 2.568 428 G HA2 0.355 4.319 3.960 0.007 0.000 0.313 428 G HA3 0.355 4.319 3.960 0.007 0.000 0.313 428 G C -2.174 172.333 174.900 -0.655 0.000 1.227 428 G CA -1.428 42.627 45.100 -1.742 0.000 0.979 428 G HN 0.365 nan 8.290 nan 0.000 0.486 429 P HA -0.098 nan 4.420 nan 0.000 0.216 429 P C 0.971 178.190 177.300 -0.135 0.000 1.153 429 P CA 1.612 64.585 63.100 -0.213 0.000 0.858 429 P CB 0.297 31.917 31.700 -0.134 0.000 0.789 430 N N -3.578 115.083 118.700 -0.066 0.000 2.232 430 N HA 0.114 4.858 4.740 0.007 0.000 0.240 430 N C -0.617 174.996 175.510 0.172 0.000 1.307 430 N CA -0.295 52.751 53.050 -0.006 0.000 0.859 430 N CB -0.101 38.352 38.487 -0.057 0.000 1.260 430 N HN 0.040 nan 8.380 nan 0.000 0.501 431 F N 0.125 120.069 119.950 -0.010 0.000 2.668 431 F HA 0.663 5.193 4.527 0.005 0.000 0.309 431 F C -1.881 174.045 175.800 0.210 0.000 1.117 431 F CA -1.234 56.861 58.000 0.159 0.000 0.951 431 F CB 1.241 40.444 39.000 0.339 0.000 1.323 431 F HN -0.147 nan 8.300 nan 0.000 0.451 432 L N 3.530 124.603 121.223 -0.250 0.000 2.333 432 L HA 0.860 5.204 4.340 0.007 0.000 0.269 432 L C -0.972 175.736 176.870 -0.270 0.000 1.010 432 L CA -0.887 53.907 54.840 -0.077 0.000 0.818 432 L CB 2.132 44.225 42.059 0.057 0.000 1.306 432 L HN 0.509 nan 8.230 nan 0.000 0.430 433 V N 0.042 120.045 119.914 0.149 0.000 2.876 433 V HA 0.635 4.759 4.120 0.007 0.000 0.312 433 V C -0.396 175.774 176.094 0.127 0.000 1.085 433 V CA -0.807 61.535 62.300 0.070 0.000 0.945 433 V CB 1.808 33.668 31.823 0.061 0.000 1.017 433 V HN 0.545 nan 8.190 nan 0.000 0.428 434 I N 3.673 124.223 120.570 -0.033 0.000 2.353 434 I HA 0.355 4.529 4.170 0.007 0.000 0.293 434 I C 0.025 176.131 176.117 -0.018 0.000 0.992 434 I CA -0.475 60.713 61.300 -0.187 0.000 1.268 434 I CB 0.963 38.804 38.000 -0.264 0.000 1.387 434 I HN 0.775 nan 8.210 nan 0.000 0.478 435 H N 9.081 128.129 119.070 -0.038 0.000 2.800 435 H HA 0.182 4.742 4.556 0.006 0.000 0.291 435 H C -1.804 173.495 175.328 -0.049 0.000 1.076 435 H CA -2.152 53.849 56.048 -0.079 0.000 1.452 435 H CB 1.537 31.238 29.762 -0.102 0.000 1.461 435 H HN 0.384 nan 8.280 nan 0.000 0.488 436 P HA -0.154 nan 4.420 nan 0.000 0.215 436 P C 0.543 177.931 177.300 0.146 0.000 1.153 436 P CA 1.090 64.226 63.100 0.059 0.000 0.853 436 P CB 0.619 32.294 31.700 -0.042 0.000 0.788 437 D N -0.234 120.347 120.400 0.302 0.000 2.317 437 D HA -0.061 4.583 4.640 0.007 0.000 0.211 437 D C 1.829 178.183 176.300 0.090 0.000 0.966 437 D CA 0.830 54.944 54.000 0.191 0.000 0.876 437 D CB -0.133 40.805 40.800 0.230 0.000 0.927 437 D HN 0.430 nan 8.370 nan 0.000 0.519 438 E N -0.304 119.945 120.200 0.082 0.000 2.290 438 E HA 0.043 4.397 4.350 0.007 0.000 0.197 438 E C 0.666 177.281 176.600 0.026 0.000 0.948 438 E CA -0.156 56.240 56.400 -0.008 0.000 0.895 438 E CB 0.466 30.117 29.700 -0.082 0.000 0.865 438 E HN 0.057 nan 8.360 nan 0.000 0.486 439 C N 2.947 122.279 119.300 0.053 0.000 2.657 439 C HA 0.101 4.565 4.460 0.007 0.000 0.404 439 C C 1.714 176.730 174.990 0.044 0.000 1.369 439 C CA -0.460 58.576 59.018 0.030 0.000 1.665 439 C CB -1.207 26.561 27.740 0.046 0.000 2.453 439 C HN 0.460 nan 8.230 nan 0.000 0.599 440 I N 1.941 122.518 120.570 0.013 0.000 3.749 440 I HA 0.222 4.396 4.170 0.007 0.000 0.314 440 I C 0.529 176.660 176.117 0.024 0.000 1.267 440 I CA 0.313 61.624 61.300 0.018 0.000 1.169 440 I CB -0.545 37.456 38.000 0.002 0.000 1.009 440 I HN 0.615 nan 8.210 nan 0.000 0.444 441 D N 1.232 121.650 120.400 0.030 0.000 2.945 441 D HA -0.219 4.425 4.640 0.007 0.000 0.225 441 D C 1.495 177.741 176.300 -0.090 0.000 1.158 441 D CA 1.174 55.216 54.000 0.069 0.000 0.805 441 D CB -1.439 39.493 40.800 0.221 0.000 1.098 441 D HN 0.831 nan 8.370 nan 0.000 0.426 442 C N -1.011 118.186 119.300 -0.171 0.000 2.449 442 C HA 0.439 4.903 4.460 0.007 0.000 0.283 442 C C 2.038 176.891 174.990 -0.228 0.000 1.453 442 C CA 0.936 59.867 59.018 -0.145 0.000 1.779 442 C CB -0.682 26.994 27.740 -0.107 0.000 1.779 442 C HN 1.016 nan 8.230 nan 0.000 0.546 443 A N 0.126 122.618 122.820 -0.547 0.000 2.861 443 A HA -0.276 4.048 4.320 0.007 0.000 0.261 443 A C 1.732 179.113 177.584 -0.339 0.000 1.351 443 A CA 1.271 52.890 52.037 -0.697 0.000 0.904 443 A CB -2.516 16.395 19.000 -0.148 0.000 1.076 443 A HN 0.914 nan 8.150 nan 0.000 0.729 444 S N -1.437 114.108 115.700 -0.258 0.000 2.406 444 S HA -0.117 4.357 4.470 0.007 0.000 0.228 444 S C 2.064 176.615 174.600 -0.081 0.000 1.020 444 S CA 1.793 59.920 58.200 -0.122 0.000 0.965 444 S CB -0.728 62.422 63.200 -0.083 0.000 0.798 444 S HN 1.568 nan 8.310 nan 0.000 0.488 445 C N 1.554 120.807 119.300 -0.079 0.000 2.446 445 C HA 0.112 4.576 4.460 0.007 0.000 0.279 445 C C 2.388 177.405 174.990 0.045 0.000 1.366 445 C CA 0.784 59.825 59.018 0.038 0.000 1.763 445 C CB -1.589 26.298 27.740 0.245 0.000 1.929 445 C HN 0.774 nan 8.230 nan 0.000 0.509 446 E N 2.851 123.078 120.200 0.045 0.000 2.152 446 E HA -0.014 4.340 4.350 0.007 0.000 0.192 446 E C -0.461 176.134 176.600 -0.008 0.000 0.983 446 E CA 1.121 57.553 56.400 0.054 0.000 0.818 446 E CB -1.615 28.172 29.700 0.145 0.000 0.758 446 E HN 0.406 nan 8.360 nan 0.000 0.467 447 P HA -0.166 nan 4.420 nan 0.000 0.216 447 P C 1.069 178.342 177.300 -0.045 0.000 1.150 447 P CA 1.389 64.471 63.100 -0.030 0.000 0.843 447 P CB 0.044 31.730 31.700 -0.024 0.000 0.787 448 E N -1.025 119.150 120.200 -0.043 0.000 2.106 448 E HA -0.099 4.255 4.350 0.007 0.000 0.192 448 E C 0.735 177.291 176.600 -0.073 0.000 0.984 448 E CA 0.385 56.750 56.400 -0.059 0.000 0.806 448 E CB -1.021 28.644 29.700 -0.058 0.000 0.750 448 E HN 0.187 nan 8.360 nan 0.000 0.458 449 C N 3.180 122.450 119.300 -0.049 0.000 2.657 449 C HA 0.084 4.548 4.460 0.007 0.000 0.404 449 C C -1.244 173.692 174.990 -0.089 0.000 1.369 449 C CA -1.447 57.548 59.018 -0.039 0.000 1.665 449 C CB -0.008 27.739 27.740 0.012 0.000 2.453 449 C HN 0.085 nan 8.230 nan 0.000 0.599 450 P HA 0.015 nan 4.420 nan 0.000 0.221 450 P C 1.105 178.292 177.300 -0.188 0.000 1.150 450 P CA 1.324 64.209 63.100 -0.357 0.000 0.800 450 P CB 0.080 31.256 31.700 -0.873 0.000 0.787 451 A N -0.887 121.944 122.820 0.019 0.000 2.238 451 A HA -0.050 4.274 4.320 0.007 0.000 0.208 451 A C 0.806 178.442 177.584 0.086 0.000 1.177 451 A CA 0.323 52.470 52.037 0.184 0.000 0.804 451 A CB -0.858 18.356 19.000 0.357 0.000 0.823 451 A HN -0.019 nan 8.150 nan 0.000 0.482 452 Q N -2.066 117.736 119.800 0.002 0.000 2.395 452 Q HA -0.283 4.061 4.340 0.007 0.000 0.326 452 Q C 0.963 176.897 176.000 -0.110 0.000 1.302 452 Q CA 0.810 56.569 55.803 -0.074 0.000 0.949 452 Q CB -2.058 26.642 28.738 -0.064 0.000 1.204 452 Q HN 0.835 nan 8.270 nan 0.000 0.444 453 A N -0.879 121.927 122.820 -0.024 0.000 2.195 453 A HA 0.232 4.556 4.320 0.007 0.000 0.210 453 A C 0.898 178.506 177.584 0.041 0.000 1.165 453 A CA -0.012 52.065 52.037 0.066 0.000 0.806 453 A CB 0.534 19.633 19.000 0.165 0.000 0.847 453 A HN 0.366 nan 8.150 nan 0.000 0.482 454 I N -0.045 120.470 120.570 -0.092 0.000 2.396 454 I HA 0.455 4.629 4.170 0.007 0.000 0.292 454 I C -0.830 175.136 176.117 -0.251 0.000 0.999 454 I CA -0.257 61.057 61.300 0.024 0.000 1.310 454 I CB 1.147 39.245 38.000 0.163 0.000 1.404 454 I HN 0.122 nan 8.210 nan 0.000 0.496 455 F N 2.672 122.668 119.950 0.076 0.000 2.613 455 F HA 0.334 4.864 4.527 0.004 0.000 0.314 455 F C 0.397 175.980 175.800 -0.361 0.000 1.075 455 F CA -0.763 57.196 58.000 -0.068 0.000 0.945 455 F CB 1.925 40.884 39.000 -0.069 0.000 1.310 455 F HN 0.267 nan 8.300 nan 0.000 0.467 456 S N 0.866 116.291 115.700 -0.458 0.000 2.564 456 S HA 0.040 4.514 4.470 0.007 0.000 0.278 456 S C 1.229 175.607 174.600 -0.369 0.000 1.333 456 S CA -0.206 57.419 58.200 -0.958 0.000 1.048 456 S CB 0.829 63.630 63.200 -0.665 0.000 0.900 456 S HN 0.844 nan 8.310 nan 0.000 0.505 457 E N 2.158 122.184 120.200 -0.291 0.000 2.065 457 E HA -0.254 4.100 4.350 0.007 0.000 0.201 457 E C 1.330 177.878 176.600 -0.087 0.000 1.016 457 E CA 2.135 58.465 56.400 -0.116 0.000 0.818 457 E CB -0.215 29.442 29.700 -0.071 0.000 0.749 457 E HN 0.915 nan 8.360 nan 0.000 0.453 458 D N -0.349 119.996 120.400 -0.093 0.000 2.264 458 D HA -0.181 4.463 4.640 0.007 0.000 0.208 458 D C 1.065 177.328 176.300 -0.062 0.000 0.966 458 D CA 0.838 54.800 54.000 -0.064 0.000 0.864 458 D CB -0.292 40.479 40.800 -0.049 0.000 0.933 458 D HN 0.356 nan 8.370 nan 0.000 0.499 459 E N 0.494 120.653 120.200 -0.067 0.000 2.479 459 E HA 0.102 4.456 4.350 0.007 0.000 0.193 459 E C 0.108 176.636 176.600 -0.120 0.000 1.049 459 E CA -0.263 56.122 56.400 -0.026 0.000 0.870 459 E CB 1.013 30.754 29.700 0.068 0.000 0.944 459 E HN 0.054 nan 8.360 nan 0.000 0.492 460 V N 3.762 123.574 119.914 -0.169 0.000 2.557 460 V HA -0.023 4.101 4.120 0.007 0.000 0.301 460 V C -2.038 173.828 176.094 -0.379 0.000 1.026 460 V CA -0.933 61.162 62.300 -0.341 0.000 1.137 460 V CB 0.074 31.819 31.823 -0.130 0.000 0.917 460 V HN 0.050 nan 8.190 nan 0.000 0.484 461 P HA -0.028 nan 4.420 nan 0.000 0.265 461 P C 0.902 178.096 177.300 -0.177 0.000 1.187 461 P CA 0.114 63.008 63.100 -0.342 0.000 0.766 461 P CB 0.523 31.990 31.700 -0.388 0.000 0.820 462 E N 2.678 122.811 120.200 -0.112 0.000 2.153 462 E HA -0.233 4.121 4.350 0.007 0.000 0.194 462 E C 0.904 177.483 176.600 -0.035 0.000 0.988 462 E CA 1.587 57.950 56.400 -0.061 0.000 0.811 462 E CB -0.193 29.479 29.700 -0.047 0.000 0.746 462 E HN 0.520 nan 8.360 nan 0.000 0.466 463 D N -1.074 119.305 120.400 -0.035 0.000 2.363 463 D HA -0.111 4.533 4.640 0.007 0.000 0.226 463 D C 1.457 177.781 176.300 0.041 0.000 1.020 463 D CA 0.359 54.358 54.000 -0.001 0.000 0.892 463 D CB -0.216 40.582 40.800 -0.002 0.000 0.900 463 D HN 0.243 nan 8.370 nan 0.000 0.531 464 M N -0.378 119.239 119.600 0.028 0.000 2.347 464 M HA 0.120 4.604 4.480 0.007 0.000 0.302 464 M C 1.028 177.460 176.300 0.219 0.000 1.051 464 M CA -0.256 55.132 55.300 0.147 0.000 0.988 464 M CB 0.826 33.386 32.600 -0.066 0.000 1.475 464 M HN -0.177 nan 8.290 nan 0.000 0.530 465 Q N 1.016 120.869 119.800 0.089 0.000 2.376 465 Q HA -0.192 4.152 4.340 0.007 0.000 0.211 465 Q C 1.149 177.194 176.000 0.075 0.000 0.986 465 Q CA 1.530 57.371 55.803 0.063 0.000 0.886 465 Q CB -0.242 28.502 28.738 0.011 0.000 0.927 465 Q HN 0.580 nan 8.270 nan 0.000 0.457 466 E N -0.118 120.124 120.200 0.070 0.000 2.118 466 E HA -0.161 4.193 4.350 0.007 0.000 0.195 466 E C 1.584 178.113 176.600 -0.118 0.000 0.992 466 E CA 0.951 57.312 56.400 -0.065 0.000 0.804 466 E CB -0.496 29.093 29.700 -0.186 0.000 0.741 466 E HN 0.352 nan 8.360 nan 0.000 0.458 467 F N 0.379 120.337 119.950 0.014 0.000 2.269 467 F HA -0.095 4.438 4.527 0.010 0.000 0.301 467 F C 1.954 177.786 175.800 0.052 0.000 1.082 467 F CA 0.765 58.804 58.000 0.066 0.000 1.360 467 F CB -0.239 38.832 39.000 0.119 0.000 1.041 467 F HN -0.005 nan 8.300 nan 0.000 0.512 468 I N -0.398 120.269 120.570 0.162 0.000 2.179 468 I HA -0.335 3.839 4.170 0.007 0.000 0.242 468 I C 2.537 178.660 176.117 0.011 0.000 1.088 468 I CA 1.599 62.944 61.300 0.076 0.000 1.357 468 I CB -0.506 37.516 38.000 0.037 0.000 1.051 468 I HN 0.192 nan 8.210 nan 0.000 0.409 469 Q N 0.731 120.517 119.800 -0.025 0.000 2.245 469 Q HA -0.106 4.238 4.340 0.007 0.000 0.201 469 Q C 2.334 178.275 176.000 -0.099 0.000 0.955 469 Q CA 0.756 56.518 55.803 -0.069 0.000 0.870 469 Q CB 0.246 28.938 28.738 -0.076 0.000 0.945 469 Q HN 0.524 nan 8.270 nan 0.000 0.461 470 L N 0.468 121.633 121.223 -0.097 0.000 1.988 470 L HA -0.217 4.127 4.340 0.007 0.000 0.207 470 L C 2.132 178.952 176.870 -0.083 0.000 1.071 470 L CA 1.331 56.097 54.840 -0.123 0.000 0.744 470 L CB -0.617 41.340 42.059 -0.169 0.000 0.893 470 L HN 0.348 nan 8.230 nan 0.000 0.433 471 N N -0.158 118.554 118.700 0.019 0.000 2.132 471 N HA -0.259 4.485 4.740 0.007 0.000 0.191 471 N C 1.754 177.167 175.510 -0.161 0.000 1.015 471 N CA 1.437 54.471 53.050 -0.026 0.000 0.864 471 N CB -0.116 38.393 38.487 0.037 0.000 1.006 471 N HN 0.379 nan 8.380 nan 0.000 0.430 472 A N 1.192 123.913 122.820 -0.166 0.000 1.902 472 A HA -0.159 4.165 4.320 0.007 0.000 0.217 472 A C 2.055 179.467 177.584 -0.286 0.000 1.181 472 A CA 1.353 53.242 52.037 -0.247 0.000 0.623 472 A CB -0.368 18.529 19.000 -0.172 0.000 0.818 472 A HN 0.303 nan 8.150 nan 0.000 0.443 473 E N -0.564 119.494 120.200 -0.237 0.000 2.086 473 E HA 0.035 4.389 4.350 0.007 0.000 0.190 473 E C 1.923 178.330 176.600 -0.321 0.000 0.975 473 E CA 0.563 56.818 56.400 -0.241 0.000 0.813 473 E CB -0.123 29.460 29.700 -0.196 0.000 0.768 473 E HN 0.578 nan 8.360 nan 0.000 0.457 474 L N 0.363 121.334 121.223 -0.419 0.000 2.217 474 L HA -0.065 4.279 4.340 0.007 0.000 0.211 474 L C 2.406 178.958 176.870 -0.529 0.000 1.107 474 L CA 0.615 55.021 54.840 -0.723 0.000 0.783 474 L CB -0.252 41.149 42.059 -1.097 0.000 0.919 474 L HN 0.146 nan 8.230 nan 0.000 0.442 475 A N -0.425 122.172 122.820 -0.372 0.000 2.015 475 A HA -0.147 4.177 4.320 0.007 0.000 0.219 475 A C 2.094 179.425 177.584 -0.423 0.000 1.163 475 A CA 1.124 52.915 52.037 -0.410 0.000 0.646 475 A CB -0.195 18.484 19.000 -0.535 0.000 0.806 475 A HN 0.286 nan 8.150 nan 0.000 0.448 476 E N -0.290 119.725 120.200 -0.308 0.000 2.208 476 E HA -0.090 4.264 4.350 0.007 0.000 0.193 476 E C 2.011 178.569 176.600 -0.071 0.000 0.988 476 E CA 1.610 57.910 56.400 -0.167 0.000 0.828 476 E CB -0.239 29.373 29.700 -0.147 0.000 0.763 476 E HN 0.687 nan 8.360 nan 0.000 0.478 477 V N -4.293 115.583 119.914 -0.064 0.000 3.455 477 V HA 0.218 4.342 4.120 0.007 0.000 0.250 477 V C 0.717 176.980 176.094 0.282 0.000 1.230 477 V CA -0.432 61.907 62.300 0.065 0.000 1.105 477 V CB -0.234 31.599 31.823 0.016 0.000 0.850 477 V HN -0.059 nan 8.190 nan 0.000 0.461 478 W N 2.757 124.113 121.300 0.093 0.000 2.184 478 W HA 0.532 5.195 4.660 0.005 0.000 0.338 478 W C -2.255 174.429 176.519 0.275 0.000 1.257 478 W CA -2.541 54.903 57.345 0.166 0.000 1.243 478 W CB -0.351 29.224 29.460 0.192 0.000 1.122 478 W HN 0.100 nan 8.180 nan 0.000 0.585 479 P HA -0.046 nan 4.420 nan 0.000 0.276 479 P C -0.023 177.384 177.300 0.179 0.000 1.230 479 P CA -0.187 63.067 63.100 0.257 0.000 0.776 479 P CB 0.694 32.459 31.700 0.108 0.000 0.888 480 N N 3.112 121.828 118.700 0.027 0.000 2.412 480 N HA 0.024 4.768 4.740 0.007 0.000 0.254 480 N C -0.657 174.727 175.510 -0.210 0.000 1.232 480 N CA 0.129 52.945 53.050 -0.389 0.000 0.880 480 N CB 0.293 38.597 38.487 -0.306 0.000 1.076 480 N HN 0.453 nan 8.380 nan 0.000 0.458 481 I N 2.866 123.305 120.570 -0.220 0.000 2.447 481 I HA 0.143 4.317 4.170 0.007 0.000 0.287 481 I C 0.882 176.940 176.117 -0.098 0.000 1.023 481 I CA -0.334 60.897 61.300 -0.115 0.000 1.083 481 I CB 1.640 39.591 38.000 -0.082 0.000 1.245 481 I HN 0.681 nan 8.210 nan 0.000 0.434 482 T N 1.289 115.792 114.554 -0.084 0.000 2.975 482 T HA 0.378 4.732 4.350 0.007 0.000 0.261 482 T C 0.346 175.003 174.700 -0.070 0.000 0.984 482 T CA -0.144 61.916 62.100 -0.066 0.000 0.911 482 T CB 0.078 68.915 68.868 -0.050 0.000 1.127 482 T HN 0.569 nan 8.240 nan 0.000 0.514 483 E N 1.490 121.646 120.200 -0.074 0.000 2.199 483 E HA 0.385 4.739 4.350 0.007 0.000 0.269 483 E C -0.790 175.761 176.600 -0.081 0.000 0.899 483 E CA -0.858 55.501 56.400 -0.069 0.000 0.772 483 E CB 2.033 31.702 29.700 -0.052 0.000 1.155 483 E HN 0.173 nan 8.360 nan 0.000 0.408 484 K N 3.537 123.890 120.400 -0.079 0.000 2.436 484 K HA 0.017 4.341 4.320 0.007 0.000 0.275 484 K C -0.197 176.370 176.600 -0.055 0.000 0.999 484 K CA 0.348 56.589 56.287 -0.076 0.000 0.980 484 K CB 0.501 32.964 32.500 -0.063 0.000 0.919 484 K HN 0.504 nan 8.250 nan 0.000 0.484 485 K N 2.250 122.621 120.400 -0.049 0.000 2.208 485 K HA 0.311 4.635 4.320 0.007 0.000 0.241 485 K C -0.853 175.735 176.600 -0.021 0.000 1.087 485 K CA -0.974 55.291 56.287 -0.037 0.000 0.883 485 K CB 0.501 32.973 32.500 -0.046 0.000 1.360 485 K HN 0.343 nan 8.250 nan 0.000 0.496 486 D N 2.028 122.417 120.400 -0.018 0.000 2.372 486 D HA 0.225 4.869 4.640 0.007 0.000 0.243 486 D C -2.115 174.178 176.300 -0.011 0.000 1.121 486 D CA -0.985 53.013 54.000 -0.004 0.000 0.898 486 D CB 0.649 41.444 40.800 -0.008 0.000 1.202 486 D HN 0.240 nan 8.370 nan 0.000 0.428 487 P HA 0.062 nan 4.420 nan 0.000 0.270 487 P C 0.049 177.293 177.300 -0.094 0.000 1.223 487 P CA -0.244 62.824 63.100 -0.054 0.000 0.785 487 P CB 0.617 32.333 31.700 0.027 0.000 0.923 488 L N 3.207 124.333 121.223 -0.162 0.000 2.467 488 L HA 0.048 4.392 4.340 0.007 0.000 0.270 488 L C -1.073 175.750 176.870 -0.078 0.000 1.205 488 L CA -1.103 53.665 54.840 -0.121 0.000 0.828 488 L CB -0.056 41.910 42.059 -0.154 0.000 1.101 488 L HN 0.395 nan 8.230 nan 0.000 0.479 489 P HA -0.137 nan 4.420 nan 0.000 0.215 489 P C 0.035 177.346 177.300 0.018 0.000 1.153 489 P CA 1.295 64.389 63.100 -0.011 0.000 0.853 489 P CB 0.209 31.904 31.700 -0.009 0.000 0.788 490 D N -1.452 118.970 120.400 0.036 0.000 3.058 490 D HA 0.255 4.899 4.640 0.007 0.000 0.272 490 D C 1.145 177.541 176.300 0.160 0.000 1.350 490 D CA -0.027 54.042 54.000 0.115 0.000 0.863 490 D CB 0.392 41.309 40.800 0.195 0.000 1.064 490 D HN 0.033 nan 8.370 nan 0.000 0.488 491 A N 1.150 123.997 122.820 0.045 0.000 1.877 491 A HA -0.209 4.115 4.320 0.007 0.000 0.216 491 A C 1.791 179.439 177.584 0.108 0.000 1.186 491 A CA 1.229 53.251 52.037 -0.024 0.000 0.620 491 A CB -0.083 18.773 19.000 -0.239 0.000 0.822 491 A HN 0.197 nan 8.150 nan 0.000 0.443 492 E N 0.141 120.424 120.200 0.140 0.000 2.445 492 E HA 0.080 4.434 4.350 0.007 0.000 0.189 492 E C 0.256 176.919 176.600 0.105 0.000 1.069 492 E CA 0.572 57.066 56.400 0.156 0.000 0.871 492 E CB -0.175 29.615 29.700 0.150 0.000 0.991 492 E HN 0.442 nan 8.360 nan 0.000 0.481 493 D N -0.374 120.093 120.400 0.112 0.000 2.271 493 D HA -0.015 4.629 4.640 0.007 0.000 0.206 493 D C 0.272 176.506 176.300 -0.110 0.000 0.967 493 D CA 0.681 54.674 54.000 -0.011 0.000 0.867 493 D CB -0.019 40.767 40.800 -0.024 0.000 0.960 493 D HN 0.370 nan 8.370 nan 0.000 0.509 494 W N 0.786 122.088 121.300 0.003 0.000 3.127 494 W HA 0.153 4.816 4.660 0.005 0.000 0.344 494 W C 0.257 176.801 176.519 0.042 0.000 1.151 494 W CA -0.580 56.771 57.345 0.010 0.000 1.765 494 W CB 0.521 29.971 29.460 -0.016 0.000 1.085 494 W HN -0.260 nan 8.180 nan 0.000 0.596 495 D N 0.229 120.769 120.400 0.234 0.000 2.352 495 D HA 0.348 4.992 4.640 0.007 0.000 0.245 495 D C 1.211 177.599 176.300 0.147 0.000 1.224 495 D CA 1.256 55.385 54.000 0.216 0.000 0.879 495 D CB 0.673 41.633 40.800 0.267 0.000 1.057 495 D HN 0.273 nan 8.370 nan 0.000 0.491 496 G N 2.592 111.476 108.800 0.140 0.000 2.284 496 G HA2 -0.206 3.758 3.960 0.007 0.000 0.201 496 G HA3 -0.206 3.758 3.960 0.007 0.000 0.201 496 G C 0.245 175.195 174.900 0.084 0.000 0.998 496 G CA -0.029 45.129 45.100 0.096 0.000 0.651 496 G HN 0.538 nan 8.290 nan 0.000 0.489 497 V N 3.801 123.774 119.914 0.098 0.000 2.521 497 V HA 0.360 4.484 4.120 0.007 0.000 0.286 497 V C 0.564 176.741 176.094 0.137 0.000 1.034 497 V CA -0.122 62.227 62.300 0.082 0.000 1.045 497 V CB 1.215 33.070 31.823 0.053 0.000 0.974 497 V HN 0.269 nan 8.190 nan 0.000 0.480 498 K N 3.125 123.586 120.400 0.101 0.000 2.090 498 K HA 0.471 4.795 4.320 0.007 0.000 0.250 498 K C 1.103 177.783 176.600 0.133 0.000 1.004 498 K CA 0.181 56.532 56.287 0.105 0.000 0.919 498 K CB 0.697 33.239 32.500 0.070 0.000 1.045 498 K HN 1.024 nan 8.250 nan 0.000 0.471 499 G N 1.539 110.416 108.800 0.129 0.000 2.273 499 G HA2 -0.333 3.631 3.960 0.007 0.000 0.280 499 G HA3 -0.333 3.631 3.960 0.007 0.000 0.280 499 G C 0.473 175.478 174.900 0.176 0.000 1.047 499 G CA 0.622 45.801 45.100 0.133 0.000 0.869 499 G HN 0.617 nan 8.290 nan 0.000 0.502 500 K N -0.881 119.656 120.400 0.228 0.000 2.525 500 K HA 0.177 4.501 4.320 0.007 0.000 0.192 500 K C 2.386 179.067 176.600 0.135 0.000 1.029 500 K CA 0.550 57.003 56.287 0.276 0.000 1.029 500 K CB 0.031 32.699 32.500 0.280 0.000 0.814 500 K HN 0.388 nan 8.250 nan 0.000 0.503 501 L N 2.386 123.675 121.223 0.111 0.000 2.129 501 L HA -0.276 4.068 4.340 0.007 0.000 0.212 501 L C 2.379 179.197 176.870 -0.087 0.000 1.087 501 L CA 1.768 56.611 54.840 0.005 0.000 0.757 501 L CB -0.427 41.630 42.059 -0.003 0.000 0.896 501 L HN 0.273 nan 8.230 nan 0.000 0.434 502 Q N -2.405 117.322 119.800 -0.122 0.000 2.170 502 Q HA -0.219 4.125 4.340 0.007 0.000 0.203 502 Q C 1.359 177.188 176.000 -0.285 0.000 0.976 502 Q CA 1.701 57.368 55.803 -0.226 0.000 0.858 502 Q CB -0.667 27.887 28.738 -0.307 0.000 0.907 502 Q HN 0.579 nan 8.270 nan 0.000 0.433 503 H N 0.080 119.134 119.070 -0.026 0.000 2.539 503 H HA 0.180 4.740 4.556 0.006 0.000 0.267 503 H C 0.139 175.407 175.328 -0.099 0.000 0.982 503 H CA -0.163 55.837 56.048 -0.079 0.000 1.146 503 H CB 0.078 29.738 29.762 -0.171 0.000 1.382 503 H HN 0.195 nan 8.280 nan 0.000 0.577 504 L N 2.516 123.725 121.223 -0.024 0.000 2.477 504 L HA 0.014 4.358 4.340 0.007 0.000 0.272 504 L C 0.192 177.084 176.870 0.037 0.000 1.157 504 L CA 0.131 54.950 54.840 -0.034 0.000 0.889 504 L CB 0.435 42.420 42.059 -0.122 0.000 1.158 504 L HN 0.030 nan 8.230 nan 0.000 0.473 505 E N 5.707 125.959 120.200 0.087 0.000 2.105 505 E HA 0.293 4.647 4.350 0.007 0.000 0.285 505 E C -0.459 176.285 176.600 0.240 0.000 1.055 505 E CA -0.190 56.276 56.400 0.110 0.000 0.843 505 E CB 0.860 30.595 29.700 0.058 0.000 1.067 505 E HN 0.505 nan 8.360 nan 0.000 0.398 506 R N 0.000 120.611 120.500 0.185 0.000 2.786 506 R HA 0.000 4.344 4.340 0.007 0.000 0.208 506 R CA 0.000 56.236 56.100 0.228 0.000 0.921 506 R CB 0.000 30.364 30.300 0.107 0.000 0.687 506 R HN 0.000 nan 8.270 nan 0.000 0.535