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 1vqs_1_C DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXFYE IRTYRLKNGA IPAYLKVVED EGIEIQKSHL GELVGYFFSE DATA SEQUENCE IGPINEIVHI WAFSSLDDRA ERRARLXADP RWLSFLPKIR DLIEVAENKI DATA SEQUENCE XKPARFSPL 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.253 175.328 -0.126 0.000 0.993 -5 H CA 0.000 55.979 56.048 -0.115 0.000 1.023 -5 H CB 0.000 29.738 29.762 -0.039 0.000 1.292 -4 H N -2.153 116.730 119.070 -0.312 0.000 3.008 -4 H HA 0.525 5.081 4.556 -0.000 0.000 0.354 -4 H C -0.933 174.230 175.328 -0.275 0.000 1.252 -4 H CA -1.162 54.683 56.048 -0.339 0.000 1.117 -4 H CB 0.829 30.335 29.762 -0.427 0.000 1.857 -4 H HN 0.153 nan 8.280 nan 0.000 0.547 -3 H N 0.071 119.163 119.070 0.036 0.000 2.707 -3 H HA 0.081 4.637 4.556 -0.000 0.000 0.359 -3 H C 1.654 177.084 175.328 0.170 0.000 1.113 -3 H CA 1.142 57.221 56.048 0.051 0.000 1.422 -3 H CB 0.751 30.560 29.762 0.078 0.000 1.443 -3 H HN 1.006 nan 8.280 nan 0.000 0.591 -2 H N 1.234 120.431 119.070 0.212 0.000 2.265 -2 H HA -0.109 4.447 4.556 -0.000 0.000 0.295 -2 H C 1.145 176.627 175.328 0.255 0.000 1.084 -2 H CA 1.835 57.996 56.048 0.189 0.000 1.261 -2 H CB -1.326 28.495 29.762 0.099 0.000 1.360 -2 H HN 0.906 nan 8.280 nan 0.000 0.487 -1 H N 0.290 119.464 119.070 0.173 0.000 2.723 -1 H HA 0.627 5.183 4.556 -0.000 0.000 0.294 -1 H C -0.045 175.372 175.328 0.148 0.000 1.079 -1 H CA 0.135 56.238 56.048 0.093 0.000 1.411 -1 H CB -0.632 29.156 29.762 0.044 0.000 1.439 -1 H HN 1.255 nan 8.280 nan 0.000 0.474 3 Y N 1.556 122.030 120.300 0.290 0.000 2.328 3 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 3 Y C -0.034 176.009 175.900 0.239 0.000 0.966 3 Y CA -0.866 57.359 58.100 0.209 0.000 1.136 3 Y CB 1.755 40.275 38.460 0.100 0.000 1.170 3 Y HN 0.485 nan 8.280 nan 0.000 0.470 4 E N 4.614 125.037 120.200 0.372 0.000 2.146 4 E HA 0.453 4.802 4.350 -0.000 0.000 0.282 4 E C -1.190 175.559 176.600 0.247 0.000 0.989 4 E CA -0.368 56.227 56.400 0.324 0.000 0.799 4 E CB 0.682 30.633 29.700 0.419 0.000 1.088 4 E HN 0.624 nan 8.360 nan 0.000 0.397 5 I N 5.384 126.045 120.570 0.151 0.000 2.330 5 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 5 I C -0.012 176.093 176.117 -0.020 0.000 1.001 5 I CA -0.639 60.697 61.300 0.061 0.000 1.193 5 I CB 1.270 39.305 38.000 0.058 0.000 1.345 5 I HN 0.371 nan 8.210 nan 0.000 0.461 6 R N 4.321 124.710 120.500 -0.186 0.000 2.338 6 R HA 0.588 4.928 4.340 -0.000 0.000 0.317 6 R C -0.880 175.196 176.300 -0.373 0.000 0.968 6 R CA -0.590 55.321 56.100 -0.316 0.000 0.849 6 R CB 2.013 31.936 30.300 -0.629 0.000 1.128 6 R HN 0.454 nan 8.270 nan 0.000 0.448 7 T N 3.387 117.840 114.554 -0.169 0.000 2.809 7 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 7 T C -1.213 173.562 174.700 0.125 0.000 0.992 7 T CA -0.558 61.498 62.100 -0.074 0.000 0.957 7 T CB 0.587 69.462 68.868 0.011 0.000 0.942 7 T HN 0.247 nan 8.240 nan 0.000 0.439 8 Y N 1.454 121.800 120.300 0.078 0.000 2.409 8 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 8 Y C 0.415 176.325 175.900 0.017 0.000 0.973 8 Y CA -1.905 56.228 58.100 0.055 0.000 1.064 8 Y CB 1.292 39.785 38.460 0.055 0.000 1.207 8 Y HN 0.446 nan 8.280 nan 0.000 0.452 9 R N 3.958 124.563 120.500 0.175 0.000 2.207 9 R HA 0.566 4.906 4.340 -0.000 0.000 0.334 9 R C -1.166 175.165 176.300 0.052 0.000 1.013 9 R CA -0.311 55.843 56.100 0.090 0.000 0.858 9 R CB 0.397 30.737 30.300 0.066 0.000 1.094 9 R HN 0.761 nan 8.270 nan 0.000 0.457 10 L N 2.949 124.186 121.223 0.023 0.000 2.416 10 L HA 0.343 4.683 4.340 -0.000 0.000 0.262 10 L C 0.724 177.600 176.870 0.010 0.000 1.093 10 L CA -0.828 54.008 54.840 -0.006 0.000 0.801 10 L CB 0.727 42.757 42.059 -0.048 0.000 1.191 10 L HN 0.499 nan 8.230 nan 0.000 0.459 11 K N 2.137 122.543 120.400 0.010 0.000 2.524 11 K HA -0.106 4.214 4.320 -0.000 0.000 0.279 11 K C -0.212 176.399 176.600 0.019 0.000 0.993 11 K CA 0.054 56.349 56.287 0.014 0.000 1.030 11 K CB 0.286 32.793 32.500 0.013 0.000 0.891 11 K HN 0.567 nan 8.250 nan 0.000 0.488 12 N N 1.998 120.710 118.700 0.020 0.000 2.411 12 N HA 0.008 4.748 4.740 -0.000 0.000 0.261 12 N C 0.703 176.228 175.510 0.024 0.000 1.248 12 N CA 1.717 54.781 53.050 0.024 0.000 0.885 12 N CB 0.200 38.700 38.487 0.022 0.000 1.062 12 N HN 0.734 nan 8.380 nan 0.000 0.471 13 G N 1.795 110.612 108.800 0.029 0.000 2.176 13 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 13 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 13 G C 0.722 175.640 174.900 0.030 0.000 0.979 13 G CA 0.450 45.567 45.100 0.029 0.000 0.641 13 G HN 0.940 nan 8.290 nan 0.000 0.530 14 A N -0.202 122.639 122.820 0.034 0.000 2.251 14 A HA 0.597 4.917 4.320 -0.000 0.000 0.209 14 A C 2.161 179.787 177.584 0.071 0.000 1.187 14 A CA 1.074 53.141 52.037 0.050 0.000 0.823 14 A CB -0.219 18.814 19.000 0.054 0.000 0.846 14 A HN 0.610 nan 8.150 nan 0.000 0.486 15 I N 0.462 121.058 120.570 0.043 0.000 2.127 15 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 15 I C -0.504 175.624 176.117 0.019 0.000 1.075 15 I CA 1.595 62.914 61.300 0.031 0.000 1.334 15 I CB -1.080 36.916 38.000 -0.007 0.000 1.040 15 I HN 0.202 nan 8.210 nan 0.000 0.405 16 P HA -0.198 nan 4.420 nan 0.000 0.215 16 P C 1.488 178.792 177.300 0.008 0.000 1.157 16 P CA 1.997 65.073 63.100 -0.041 0.000 0.868 16 P CB -0.062 31.619 31.700 -0.030 0.000 0.788 17 A N -1.426 121.418 122.820 0.039 0.000 1.902 17 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 17 A C 2.326 179.956 177.584 0.076 0.000 1.181 17 A CA 1.669 53.733 52.037 0.044 0.000 0.623 17 A CB -1.954 17.071 19.000 0.042 0.000 0.818 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 Y N 0.474 120.778 120.300 0.006 0.000 2.097 18 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 18 Y C 2.017 177.946 175.900 0.049 0.000 1.152 18 Y CA 2.105 60.233 58.100 0.046 0.000 1.136 18 Y CB -0.315 38.196 38.460 0.085 0.000 0.975 18 Y HN 0.213 nan 8.280 nan 0.000 0.498 19 L N 0.322 121.649 121.223 0.172 0.000 2.093 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 19 L C 2.624 179.457 176.870 -0.063 0.000 1.085 19 L CA 1.718 56.576 54.840 0.031 0.000 0.755 19 L CB -0.599 41.438 42.059 -0.036 0.000 0.904 19 L HN 0.213 nan 8.230 nan 0.000 0.435 20 K N 0.119 120.496 120.400 -0.039 0.000 2.009 20 K HA -0.213 4.106 4.320 -0.000 0.000 0.210 20 K C 2.079 178.659 176.600 -0.034 0.000 1.049 20 K CA 1.821 58.085 56.287 -0.038 0.000 0.929 20 K CB -0.200 32.287 32.500 -0.022 0.000 0.714 20 K HN 0.112 nan 8.250 nan 0.000 0.440 21 V N 0.664 120.562 119.914 -0.027 0.000 2.548 21 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 21 V C 2.089 178.251 176.094 0.113 0.000 1.055 21 V CA 1.214 63.536 62.300 0.037 0.000 1.065 21 V CB 0.209 32.038 31.823 0.009 0.000 0.681 21 V HN 0.234 nan 8.190 nan 0.000 0.462 22 V N 0.175 120.076 119.914 -0.023 0.000 2.261 22 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 22 V C 2.414 178.413 176.094 -0.158 0.000 1.047 22 V CA 2.548 64.795 62.300 -0.088 0.000 1.015 22 V CB -0.670 30.991 31.823 -0.270 0.000 0.642 22 V HN 0.732 nan 8.190 nan 0.000 0.446 23 E N 0.048 120.159 120.200 -0.148 0.000 2.038 23 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 23 E C 1.827 178.372 176.600 -0.091 0.000 1.000 23 E CA 1.932 58.254 56.400 -0.131 0.000 0.803 23 E CB -0.101 29.536 29.700 -0.105 0.000 0.750 23 E HN 0.600 nan 8.360 nan 0.000 0.448 24 D N -0.416 119.951 120.400 -0.054 0.000 2.194 24 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 24 D C 1.142 177.426 176.300 -0.026 0.000 0.964 24 D CA 1.062 55.044 54.000 -0.030 0.000 0.846 24 D CB 0.151 40.946 40.800 -0.007 0.000 0.962 24 D HN 0.350 nan 8.370 nan 0.000 0.490 25 E N -1.460 118.724 120.200 -0.025 0.000 2.571 25 E HA 0.239 4.589 4.350 -0.000 0.000 0.222 25 E C 1.417 177.845 176.600 -0.286 0.000 0.904 25 E CA 0.140 56.535 56.400 -0.008 0.000 1.157 25 E CB 1.473 31.283 29.700 0.184 0.000 1.158 25 E HN 0.158 nan 8.360 nan 0.000 0.540 26 G N 0.806 109.240 108.800 -0.611 0.000 2.759 26 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.197 26 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.197 26 G C 1.302 176.025 174.900 -0.294 0.000 1.067 26 G CA -0.179 44.273 45.100 -1.080 0.000 0.742 26 G HN 0.055 nan 8.290 nan 0.000 0.651 27 I N 1.355 121.809 120.570 -0.194 0.000 2.315 27 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 27 I C 2.344 178.455 176.117 -0.010 0.000 1.117 27 I CA 1.223 62.494 61.300 -0.049 0.000 1.404 27 I CB 0.123 38.051 38.000 -0.119 0.000 1.071 27 I HN 0.017 nan 8.210 nan 0.000 0.419 28 E N 0.348 120.519 120.200 -0.049 0.000 2.106 28 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 28 E C 2.348 178.929 176.600 -0.032 0.000 0.984 28 E CA 1.408 57.788 56.400 -0.033 0.000 0.806 28 E CB -0.339 29.336 29.700 -0.041 0.000 0.750 28 E HN 0.538 nan 8.360 nan 0.000 0.458 29 I N 1.025 121.584 120.570 -0.018 0.000 2.179 29 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 29 I C 2.831 178.913 176.117 -0.058 0.000 1.088 29 I CA 1.280 62.588 61.300 0.013 0.000 1.357 29 I CB -0.249 37.849 38.000 0.163 0.000 1.051 29 I HN 0.117 nan 8.210 nan 0.000 0.409 30 Q N 1.165 120.881 119.800 -0.139 0.000 2.050 30 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 30 Q C 2.198 178.125 176.000 -0.120 0.000 0.980 30 Q CA 1.762 57.355 55.803 -0.350 0.000 0.840 30 Q CB 0.072 28.654 28.738 -0.260 0.000 0.898 30 Q HN 0.391 nan 8.270 nan 0.000 0.424 31 K N 0.049 120.505 120.400 0.093 0.000 2.103 31 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 31 K C 2.280 178.894 176.600 0.022 0.000 1.048 31 K CA 1.503 57.898 56.287 0.180 0.000 0.930 31 K CB -0.193 32.392 32.500 0.142 0.000 0.716 31 K HN 0.278 nan 8.250 nan 0.000 0.444 32 S N 0.569 116.215 115.700 -0.090 0.000 2.400 32 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 32 S C 1.796 176.222 174.600 -0.291 0.000 1.025 32 S CA 1.070 59.146 58.200 -0.207 0.000 0.993 32 S CB -0.415 62.611 63.200 -0.290 0.000 0.808 32 S HN 0.325 nan 8.310 nan 0.000 0.478 33 H N 0.935 119.944 119.070 -0.102 0.000 2.418 33 H HA 0.322 4.877 4.556 -0.000 0.000 0.300 33 H C 2.157 177.435 175.328 -0.084 0.000 1.041 33 H CA 1.236 57.214 56.048 -0.115 0.000 1.364 33 H CB -0.180 29.463 29.762 -0.199 0.000 1.439 33 H HN 0.375 nan 8.280 nan 0.000 0.540 34 L N -0.676 120.544 121.223 -0.005 0.000 2.270 34 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 34 L C 1.988 178.922 176.870 0.107 0.000 1.104 34 L CA 0.884 55.738 54.840 0.022 0.000 0.804 34 L CB -0.037 41.800 42.059 -0.371 0.000 0.937 34 L HN 0.474 nan 8.230 nan 0.000 0.450 35 G N 0.266 109.133 108.800 0.111 0.000 2.358 35 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.224 35 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.224 35 G C 0.413 175.350 174.900 0.062 0.000 1.073 35 G CA 0.263 45.405 45.100 0.070 0.000 0.635 35 G HN 0.394 nan 8.290 nan 0.000 0.509 36 E N 0.154 120.401 120.200 0.079 0.000 3.074 36 E HA 0.490 4.840 4.350 -0.000 0.000 0.287 36 E C -0.467 176.092 176.600 -0.068 0.000 1.194 36 E CA -0.781 55.604 56.400 -0.024 0.000 0.836 36 E CB 0.301 29.928 29.700 -0.121 0.000 1.468 36 E HN 0.381 nan 8.360 nan 0.000 0.383 37 L N 3.530 124.646 121.223 -0.178 0.000 2.462 37 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 37 L C 0.201 176.838 176.870 -0.389 0.000 1.166 37 L CA 0.667 55.095 54.840 -0.686 0.000 0.880 37 L CB 1.247 42.860 42.059 -0.743 0.000 1.142 37 L HN 0.387 nan 8.230 nan 0.000 0.473 38 V N 4.238 123.918 119.914 -0.390 0.000 2.521 38 V HA 0.473 4.593 4.120 -0.000 0.000 0.239 38 V C 1.005 176.997 176.094 -0.170 0.000 1.053 38 V CA 0.883 63.087 62.300 -0.159 0.000 1.073 38 V CB -0.161 31.667 31.823 0.008 0.000 0.746 38 V HN 0.949 nan 8.190 nan 0.000 0.476 39 G N -1.884 106.744 108.800 -0.285 0.000 2.698 39 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 39 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 39 G C -2.497 171.997 174.900 -0.678 0.000 1.437 39 G CA -0.317 44.496 45.100 -0.478 0.000 0.852 39 G HN -0.097 nan 8.290 nan 0.000 0.499 40 Y N 0.673 120.287 120.300 -1.143 0.000 2.307 40 Y HA 0.685 5.235 4.550 -0.000 0.000 0.323 40 Y C -1.534 173.973 175.900 -0.655 0.000 1.100 40 Y CA -1.376 56.336 58.100 -0.646 0.000 1.140 40 Y CB 1.319 39.586 38.460 -0.321 0.000 1.159 40 Y HN 0.480 nan 8.280 nan 0.000 0.436 41 F N 5.754 125.844 119.950 0.234 0.000 2.603 41 F HA 0.711 5.238 4.527 -0.000 0.000 0.317 41 F C -0.773 175.188 175.800 0.269 0.000 1.066 41 F CA -1.400 56.703 58.000 0.172 0.000 0.941 41 F CB 1.647 40.653 39.000 0.010 0.000 1.291 41 F HN 0.257 nan 8.300 nan 0.000 0.472 42 F N -1.568 118.565 119.950 0.305 0.000 2.620 42 F HA 0.807 5.334 4.527 -0.000 0.000 0.320 42 F C -0.431 175.451 175.800 0.137 0.000 1.069 42 F CA -1.713 56.402 58.000 0.192 0.000 0.953 42 F CB 0.685 39.791 39.000 0.177 0.000 1.322 42 F HN 0.421 nan 8.300 nan 0.000 0.479 43 S N 0.383 116.231 115.700 0.247 0.000 2.563 43 S HA 0.252 4.722 4.470 -0.000 0.000 0.284 43 S C 0.190 174.818 174.600 0.046 0.000 1.331 43 S CA 0.207 58.469 58.200 0.103 0.000 1.047 43 S CB 1.571 64.843 63.200 0.119 0.000 0.859 43 S HN 0.887 nan 8.310 nan 0.000 0.514 44 E N 1.255 121.443 120.200 -0.021 0.000 3.454 44 E HA 0.343 4.693 4.350 -0.000 0.000 0.208 44 E C -0.570 176.031 176.600 0.000 0.000 1.153 44 E CA 0.126 56.519 56.400 -0.012 0.000 1.553 44 E CB 0.289 29.946 29.700 -0.073 0.000 1.423 44 E HN 0.768 nan 8.360 nan 0.000 0.662 45 I N 0.885 121.444 120.570 -0.019 0.000 2.499 45 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 45 I C 0.317 176.426 176.117 -0.014 0.000 1.048 45 I CA -0.260 61.033 61.300 -0.011 0.000 1.062 45 I CB 1.924 39.913 38.000 -0.017 0.000 1.238 45 I HN 0.386 nan 8.210 nan 0.000 0.426 46 G N 6.418 115.217 108.800 -0.002 0.000 2.225 46 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.203 46 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.203 46 G C -3.031 171.876 174.900 0.011 0.000 1.335 46 G CA -0.962 44.137 45.100 -0.002 0.000 1.183 46 G HN 0.401 nan 8.290 nan 0.000 0.488 47 P HA 0.505 nan 4.420 nan 0.000 0.265 47 P C -0.097 177.227 177.300 0.039 0.000 1.193 47 P CA 0.060 63.176 63.100 0.027 0.000 0.765 47 P CB 0.446 32.163 31.700 0.029 0.000 0.823 48 I N 2.543 123.139 120.570 0.043 0.000 2.677 48 I HA 0.148 4.318 4.170 -0.000 0.000 0.305 48 I C 0.718 176.872 176.117 0.062 0.000 0.988 48 I CA -0.563 60.771 61.300 0.056 0.000 1.260 48 I CB 0.523 38.552 38.000 0.048 0.000 1.410 48 I HN 0.448 nan 8.210 nan 0.000 0.523 49 N N 2.261 121.009 118.700 0.079 0.000 2.776 49 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 49 N C -0.274 175.277 175.510 0.068 0.000 1.112 49 N CA 0.780 53.871 53.050 0.069 0.000 0.733 49 N CB -1.075 37.440 38.487 0.045 0.000 1.097 49 N HN 0.693 nan 8.380 nan 0.000 0.558 50 E N 0.364 120.621 120.200 0.095 0.000 2.191 50 E HA 0.500 4.850 4.350 -0.000 0.000 0.274 50 E C -0.434 176.243 176.600 0.128 0.000 0.948 50 E CA -0.661 55.795 56.400 0.094 0.000 0.802 50 E CB 0.993 30.740 29.700 0.079 0.000 1.137 50 E HN 0.034 nan 8.360 nan 0.000 0.397 51 I N 4.060 124.688 120.570 0.097 0.000 2.433 51 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 51 I C -0.619 175.520 176.117 0.037 0.000 1.001 51 I CA -0.831 60.534 61.300 0.108 0.000 1.119 51 I CB 1.530 39.557 38.000 0.044 0.000 1.289 51 I HN 0.319 nan 8.210 nan 0.000 0.438 52 V N 6.626 126.586 119.914 0.077 0.000 2.483 52 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 52 V C -0.682 175.402 176.094 -0.016 0.000 1.027 52 V CA -0.627 61.690 62.300 0.028 0.000 0.855 52 V CB 1.863 33.756 31.823 0.117 0.000 0.995 52 V HN 0.928 nan 8.190 nan 0.000 0.424 53 H N 3.321 122.186 119.070 -0.341 0.000 2.690 53 H HA 0.864 5.420 4.556 -0.000 0.000 0.368 53 H C -1.261 173.965 175.328 -0.171 0.000 1.150 53 H CA -1.155 54.614 56.048 -0.465 0.000 1.174 53 H CB 2.057 31.233 29.762 -0.977 0.000 1.684 53 H HN 0.463 nan 8.280 nan 0.000 0.538 54 I N 2.351 122.797 120.570 -0.207 0.000 2.466 54 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 54 I C -1.351 174.575 176.117 -0.317 0.000 1.026 54 I CA -0.556 60.693 61.300 -0.085 0.000 1.078 54 I CB 1.437 39.476 38.000 0.065 0.000 1.249 54 I HN 0.524 nan 8.210 nan 0.000 0.429 55 W N 4.385 125.677 121.300 -0.013 0.000 2.819 55 W HA 0.752 5.412 4.660 -0.000 0.000 0.337 55 W C -0.317 175.946 176.519 -0.427 0.000 1.077 55 W CA -0.591 56.623 57.345 -0.219 0.000 1.226 55 W CB 1.975 31.294 29.460 -0.235 0.000 1.419 55 W HN 0.425 nan 8.180 nan 0.000 0.502 56 A N 2.871 125.425 122.820 -0.444 0.000 2.317 56 A HA 0.919 5.239 4.320 -0.000 0.000 0.327 56 A C -1.662 175.482 177.584 -0.733 0.000 1.178 56 A CA -0.424 51.228 52.037 -0.642 0.000 0.817 56 A CB 0.458 19.096 19.000 -0.603 0.000 1.189 56 A HN 0.489 nan 8.150 nan 0.000 0.489 57 F N 0.535 120.429 119.950 -0.093 0.000 2.576 57 F HA 0.372 4.899 4.527 -0.000 0.000 0.313 57 F C 1.468 177.289 175.800 0.035 0.000 1.078 57 F CA -0.089 57.904 58.000 -0.011 0.000 0.921 57 F CB 2.474 41.468 39.000 -0.010 0.000 1.232 57 F HN 0.610 nan 8.300 nan 0.000 0.459 58 S N -0.299 115.525 115.700 0.207 0.000 2.436 58 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 58 S C 0.434 175.144 174.600 0.182 0.000 1.014 58 S CA 0.689 58.968 58.200 0.131 0.000 0.950 58 S CB -0.302 62.938 63.200 0.066 0.000 0.784 58 S HN 0.700 nan 8.310 nan 0.000 0.504 59 S N -0.726 115.043 115.700 0.115 0.000 2.615 59 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 59 S C 0.170 174.585 174.600 -0.309 0.000 1.161 59 S CA -0.952 57.199 58.200 -0.082 0.000 0.817 59 S CB 0.522 63.690 63.200 -0.053 0.000 1.131 59 S HN 0.113 nan 8.310 nan 0.000 0.467 60 L N 0.531 121.413 121.223 -0.568 0.000 2.240 60 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 60 L C 1.521 178.196 176.870 -0.324 0.000 1.106 60 L CA 0.955 55.497 54.840 -0.497 0.000 0.793 60 L CB -0.590 41.149 42.059 -0.534 0.000 0.927 60 L HN 0.665 nan 8.230 nan 0.000 0.446 61 D N 0.063 120.322 120.400 -0.235 0.000 2.144 61 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 61 D C 1.729 177.936 176.300 -0.156 0.000 0.978 61 D CA 1.220 55.121 54.000 -0.166 0.000 0.833 61 D CB -0.030 40.703 40.800 -0.111 0.000 0.961 61 D HN 0.275 nan 8.370 nan 0.000 0.470 62 D N 0.091 120.408 120.400 -0.138 0.000 2.117 62 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 62 D C 2.016 178.220 176.300 -0.160 0.000 0.982 62 D CA 0.712 54.660 54.000 -0.087 0.000 0.828 62 D CB 0.154 40.950 40.800 -0.007 0.000 0.967 62 D HN -0.025 nan 8.370 nan 0.000 0.464 63 R N 0.073 120.365 120.500 -0.346 0.000 2.096 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 63 R C 2.104 178.103 176.300 -0.501 0.000 1.139 63 R CA 1.651 57.270 56.100 -0.803 0.000 0.952 63 R CB -0.402 29.166 30.300 -1.221 0.000 0.854 63 R HN 0.216 nan 8.270 nan 0.000 0.436 64 A N 0.638 123.253 122.820 -0.342 0.000 1.902 64 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 64 A C 2.015 179.490 177.584 -0.181 0.000 1.181 64 A CA 1.818 53.711 52.037 -0.240 0.000 0.623 64 A CB -0.563 18.328 19.000 -0.182 0.000 0.818 64 A HN 0.522 nan 8.150 nan 0.000 0.443 65 E N 0.025 120.137 120.200 -0.148 0.000 2.072 65 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 65 E C 2.147 178.690 176.600 -0.095 0.000 0.985 65 E CA 1.339 57.679 56.400 -0.100 0.000 0.801 65 E CB -0.233 29.427 29.700 -0.067 0.000 0.750 65 E HN 0.588 nan 8.360 nan 0.000 0.452 66 R N -0.225 120.217 120.500 -0.097 0.000 2.081 66 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 66 R C 2.571 178.790 176.300 -0.135 0.000 1.131 66 R CA 1.511 57.577 56.100 -0.057 0.000 0.960 66 R CB -0.202 30.116 30.300 0.030 0.000 0.856 66 R HN 0.108 nan 8.270 nan 0.000 0.436 67 R N 0.134 120.515 120.500 -0.197 0.000 2.092 67 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 67 R C 2.307 178.495 176.300 -0.188 0.000 1.119 67 R CA 1.183 57.151 56.100 -0.219 0.000 0.970 67 R CB -0.288 29.875 30.300 -0.228 0.000 0.864 67 R HN 0.200 nan 8.270 nan 0.000 0.440 68 A N 1.456 124.185 122.820 -0.152 0.000 1.902 68 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 68 A C 2.114 179.609 177.584 -0.149 0.000 1.181 68 A CA 1.161 53.126 52.037 -0.120 0.000 0.623 68 A CB -0.348 18.597 19.000 -0.092 0.000 0.818 68 A HN 0.218 nan 8.150 nan 0.000 0.443 69 R N -1.221 119.175 120.500 -0.175 0.000 2.081 69 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 69 R C 1.153 177.104 176.300 -0.583 0.000 1.131 69 R CA 0.770 56.724 56.100 -0.244 0.000 0.960 69 R CB -0.825 29.422 30.300 -0.088 0.000 0.856 69 R HN 0.497 nan 8.270 nan 0.000 0.436 73 D N 1.576 121.976 120.400 -0.001 0.000 2.343 73 D HA 0.343 4.982 4.640 -0.000 0.000 0.255 73 D C -1.397 174.986 176.300 0.137 0.000 1.187 73 D CA -1.575 52.466 54.000 0.068 0.000 0.875 73 D CB 1.517 42.369 40.800 0.086 0.000 1.136 73 D HN 0.096 nan 8.370 nan 0.000 0.469 74 P HA -0.081 nan 4.420 nan 0.000 0.222 74 P C 1.103 178.475 177.300 0.120 0.000 1.147 74 P CA 0.845 64.001 63.100 0.093 0.000 0.790 74 P CB 0.295 32.033 31.700 0.063 0.000 0.780 75 R N -1.498 119.097 120.500 0.158 0.000 2.115 75 R HA -0.094 4.245 4.340 -0.000 0.000 0.230 75 R C 2.380 178.847 176.300 0.278 0.000 1.111 75 R CA 1.230 57.441 56.100 0.185 0.000 0.976 75 R CB -0.719 29.691 30.300 0.182 0.000 0.870 75 R HN 0.366 nan 8.270 nan 0.000 0.445 76 W N 1.248 122.605 121.300 0.095 0.000 2.443 76 W HA -0.049 4.611 4.660 -0.000 0.000 0.296 76 W C 1.309 177.914 176.519 0.143 0.000 1.202 76 W CA 0.770 58.193 57.345 0.130 0.000 1.312 76 W CB 0.048 29.550 29.460 0.070 0.000 1.120 76 W HN 0.043 nan 8.180 nan 0.000 0.536 77 L N 0.760 122.056 121.223 0.122 0.000 2.191 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 77 L C 2.410 179.238 176.870 -0.071 0.000 1.103 77 L CA 1.202 56.029 54.840 -0.021 0.000 0.769 77 L CB -0.788 41.292 42.059 0.035 0.000 0.908 77 L HN -0.167 nan 8.230 nan 0.000 0.438 78 S N -0.766 114.929 115.700 -0.008 0.000 2.470 78 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 78 S C 1.619 176.188 174.600 -0.052 0.000 1.006 78 S CA 0.506 58.694 58.200 -0.020 0.000 0.934 78 S CB -0.127 63.091 63.200 0.030 0.000 0.778 78 S HN 0.391 nan 8.310 nan 0.000 0.517 79 F N 2.419 122.241 119.950 -0.212 0.000 2.219 79 F HA 0.169 4.696 4.527 -0.000 0.000 0.294 79 F C 1.629 177.184 175.800 -0.409 0.000 1.086 79 F CA 0.761 58.583 58.000 -0.298 0.000 1.330 79 F CB -0.422 38.376 39.000 -0.337 0.000 1.047 79 F HN 0.032 nan 8.300 nan 0.000 0.495 80 L N 0.791 121.592 121.223 -0.703 0.000 2.089 80 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 80 L C -0.602 175.949 176.870 -0.530 0.000 1.079 80 L CA 1.566 55.988 54.840 -0.697 0.000 0.758 80 L CB -2.070 39.697 42.059 -0.486 0.000 0.891 80 L HN 0.153 nan 8.230 nan 0.000 0.433 81 P HA -0.171 nan 4.420 nan 0.000 0.221 81 P C 1.050 178.162 177.300 -0.314 0.000 1.145 81 P CA 1.305 64.237 63.100 -0.281 0.000 0.795 81 P CB -0.007 31.575 31.700 -0.197 0.000 0.775 82 K N -0.671 119.438 120.400 -0.484 0.000 2.366 82 K HA 0.074 4.393 4.320 -0.000 0.000 0.198 82 K C 1.732 178.091 176.600 -0.401 0.000 1.044 82 K CA 0.864 56.888 56.287 -0.437 0.000 0.973 82 K CB -0.155 32.027 32.500 -0.530 0.000 0.767 82 K HN 0.328 nan 8.250 nan 0.000 0.475 83 I N -2.544 117.750 120.570 -0.461 0.000 4.456 83 I HA 0.100 4.270 4.170 -0.000 0.000 0.329 83 I C 1.804 177.869 176.117 -0.086 0.000 1.313 83 I CA -0.364 60.822 61.300 -0.190 0.000 1.205 83 I CB 0.224 38.139 38.000 -0.142 0.000 1.179 83 I HN -0.134 nan 8.210 nan 0.000 0.419 84 R N 0.840 121.242 120.500 -0.164 0.000 2.235 84 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 84 R C 0.454 176.707 176.300 -0.078 0.000 1.059 84 R CA 1.346 57.377 56.100 -0.116 0.000 0.997 84 R CB -0.508 29.712 30.300 -0.133 0.000 0.884 84 R HN 0.287 nan 8.270 nan 0.000 0.462 85 D N 0.791 121.149 120.400 -0.070 0.000 2.350 85 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 85 D C 1.780 178.070 176.300 -0.018 0.000 1.031 85 D CA 0.348 54.321 54.000 -0.044 0.000 0.861 85 D CB 0.288 41.060 40.800 -0.047 0.000 0.926 85 D HN 0.260 nan 8.370 nan 0.000 0.520 86 L N 0.187 121.414 121.223 0.007 0.000 2.270 86 L HA 0.133 4.472 4.340 -0.000 0.000 0.210 86 L C 0.973 177.862 176.870 0.031 0.000 1.104 86 L CA 0.448 55.320 54.840 0.053 0.000 0.804 86 L CB 0.035 42.186 42.059 0.152 0.000 0.937 86 L HN -0.127 nan 8.230 nan 0.000 0.450 87 I N 0.088 120.661 120.570 0.005 0.000 2.371 87 I HA 0.005 4.174 4.170 -0.000 0.000 0.290 87 I C 1.071 177.159 176.117 -0.048 0.000 1.028 87 I CA 0.167 61.433 61.300 -0.057 0.000 1.345 87 I CB 1.429 39.322 38.000 -0.179 0.000 1.407 87 I HN 0.116 nan 8.210 nan 0.000 0.501 88 E N 4.069 124.254 120.200 -0.024 0.000 2.079 88 E HA 0.133 4.483 4.350 -0.000 0.000 0.191 88 E C -0.327 176.269 176.600 -0.008 0.000 0.961 88 E CA 0.744 57.137 56.400 -0.011 0.000 0.823 88 E CB 0.649 30.352 29.700 0.004 0.000 0.789 88 E HN 0.366 nan 8.360 nan 0.000 0.459 89 V N 0.421 120.342 119.914 0.012 0.000 2.789 89 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 89 V C -0.986 175.154 176.094 0.076 0.000 1.073 89 V CA -0.799 61.521 62.300 0.034 0.000 0.921 89 V CB 1.797 33.646 31.823 0.043 0.000 1.009 89 V HN 0.228 nan 8.190 nan 0.000 0.426 90 A N 3.602 126.478 122.820 0.092 0.000 2.515 90 A HA 0.981 5.301 4.320 -0.000 0.000 0.298 90 A C -0.951 176.737 177.584 0.173 0.000 1.059 90 A CA -0.553 51.606 52.037 0.204 0.000 0.698 90 A CB 2.044 21.119 19.000 0.124 0.000 1.289 90 A HN 1.043 nan 8.150 nan 0.000 0.404 91 E N 0.837 121.160 120.200 0.205 0.000 2.413 91 E HA 0.684 5.034 4.350 -0.000 0.000 0.277 91 E C -1.329 175.344 176.600 0.120 0.000 0.958 91 E CA -1.026 55.453 56.400 0.130 0.000 0.779 91 E CB 1.764 31.517 29.700 0.088 0.000 1.278 91 E HN 0.635 nan 8.360 nan 0.000 0.456 92 N N 0.615 119.368 118.700 0.088 0.000 2.357 92 N HA 0.497 5.237 4.740 -0.000 0.000 0.284 92 N C -1.455 174.092 175.510 0.061 0.000 1.236 92 N CA -0.959 52.132 53.050 0.068 0.000 0.774 92 N CB 2.152 40.683 38.487 0.074 0.000 1.534 92 N HN 0.723 nan 8.380 nan 0.000 0.478 93 K N -0.072 120.368 120.400 0.067 0.000 2.532 93 K HA 0.574 4.894 4.320 -0.000 0.000 0.265 93 K C -1.100 175.565 176.600 0.109 0.000 0.948 93 K CA -0.881 55.451 56.287 0.074 0.000 0.842 93 K CB 1.659 34.197 32.500 0.064 0.000 1.392 93 K HN 0.307 nan 8.250 nan 0.000 0.436 97 P HA 0.259 nan 4.420 nan 0.000 0.281 97 P C -0.686 176.462 177.300 -0.253 0.000 1.252 97 P CA -0.432 62.534 63.100 -0.222 0.000 0.778 97 P CB 1.022 32.657 31.700 -0.108 0.000 0.895 98 A N 3.748 126.347 122.820 -0.367 0.000 2.475 98 A HA 0.026 4.346 4.320 -0.000 0.000 0.239 98 A C 1.561 178.853 177.584 -0.487 0.000 1.087 98 A CA -0.103 51.604 52.037 -0.550 0.000 0.779 98 A CB 0.034 18.343 19.000 -1.153 0.000 1.036 98 A HN 0.583 nan 8.150 nan 0.000 0.506 99 R N -0.118 120.130 120.500 -0.421 0.000 2.152 99 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 99 R C 0.781 177.100 176.300 0.031 0.000 1.117 99 R CA 2.027 57.962 56.100 -0.275 0.000 0.981 99 R CB -0.389 29.712 30.300 -0.332 0.000 0.870 99 R HN 0.857 nan 8.270 nan 0.000 0.451 100 F N -1.686 118.281 119.950 0.029 0.000 2.664 100 F HA 0.360 4.887 4.527 -0.000 0.000 0.303 100 F C 0.464 176.276 175.800 0.020 0.000 1.092 100 F CA -0.858 57.166 58.000 0.038 0.000 1.305 100 F CB -0.027 38.979 39.000 0.011 0.000 1.054 100 F HN -0.288 nan 8.300 nan 0.000 0.565 101 S N 2.403 117.977 115.700 -0.212 0.000 2.510 101 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 101 S C -1.073 173.509 174.600 -0.030 0.000 1.284 101 S CA -1.027 57.088 58.200 -0.142 0.000 1.059 101 S CB 0.753 63.807 63.200 -0.243 0.000 0.901 101 S HN 0.052 nan 8.310 nan 0.000 0.491 102 P HA 0.054 nan 4.420 nan 0.000 0.220 102 P C 0.023 177.326 177.300 0.005 0.000 1.148 102 P CA 0.767 63.874 63.100 0.012 0.000 0.803 102 P CB 0.122 31.831 31.700 0.014 0.000 0.782 103 L N 0.000 121.198 121.223 -0.041 0.000 2.949 103 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 103 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 103 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502