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_E 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 0.000 175.227 175.328 -0.168 0.000 0.993 -5 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 -5 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 -4 H N -1.601 117.257 119.070 -0.353 0.000 2.990 -4 H HA 0.550 5.106 4.556 -0.000 0.000 0.343 -4 H C -0.961 174.182 175.328 -0.309 0.000 1.270 -4 H CA -0.861 54.953 56.048 -0.389 0.000 1.118 -4 H CB 0.826 30.289 29.762 -0.498 0.000 1.861 -4 H HN 0.022 nan 8.280 nan 0.000 0.544 -3 H N -0.139 118.971 119.070 0.066 0.000 2.652 -3 H HA 0.122 4.678 4.556 -0.000 0.000 0.349 -3 H C 1.603 177.081 175.328 0.250 0.000 1.099 -3 H CA 1.057 57.157 56.048 0.086 0.000 1.417 -3 H CB 0.820 30.636 29.762 0.089 0.000 1.457 -3 H HN 1.007 nan 8.280 nan 0.000 0.568 -2 H N 1.260 120.485 119.070 0.259 0.000 2.319 -2 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 -2 H C 1.087 176.575 175.328 0.266 0.000 1.097 -2 H CA 1.830 58.018 56.048 0.233 0.000 1.285 -2 H CB -1.156 28.677 29.762 0.118 0.000 1.368 -2 H HN 0.895 nan 8.280 nan 0.000 0.495 -1 H N -0.093 119.091 119.070 0.190 0.000 2.594 -1 H HA 0.662 5.218 4.556 -0.000 0.000 0.304 -1 H C -0.179 175.235 175.328 0.144 0.000 1.068 -1 H CA -0.000 56.104 56.048 0.093 0.000 1.308 -1 H CB -0.379 29.408 29.762 0.041 0.000 1.409 -1 H HN 1.224 nan 8.280 nan 0.000 0.460 3 Y N 1.580 122.056 120.300 0.293 0.000 2.328 3 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 3 Y C -0.051 175.995 175.900 0.243 0.000 0.966 3 Y CA -0.818 57.409 58.100 0.212 0.000 1.136 3 Y CB 1.771 40.294 38.460 0.103 0.000 1.170 3 Y HN 0.475 nan 8.280 nan 0.000 0.470 4 E N 4.646 125.071 120.200 0.375 0.000 2.146 4 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 4 E C -1.230 175.515 176.600 0.242 0.000 0.989 4 E CA -0.399 56.194 56.400 0.321 0.000 0.799 4 E CB 0.699 30.644 29.700 0.409 0.000 1.088 4 E HN 0.622 nan 8.360 nan 0.000 0.397 5 I N 5.358 126.016 120.570 0.147 0.000 2.330 5 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 5 I C -0.014 176.089 176.117 -0.023 0.000 1.001 5 I CA -0.634 60.700 61.300 0.058 0.000 1.193 5 I CB 1.246 39.280 38.000 0.057 0.000 1.345 5 I HN 0.351 nan 8.210 nan 0.000 0.461 6 R N 4.354 124.742 120.500 -0.187 0.000 2.338 6 R HA 0.578 4.918 4.340 -0.000 0.000 0.317 6 R C -0.861 175.220 176.300 -0.365 0.000 0.968 6 R CA -0.574 55.340 56.100 -0.311 0.000 0.849 6 R CB 1.954 31.876 30.300 -0.629 0.000 1.128 6 R HN 0.454 nan 8.270 nan 0.000 0.448 7 T N 3.507 117.968 114.554 -0.155 0.000 2.809 7 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 7 T C -1.189 173.606 174.700 0.158 0.000 0.992 7 T CA -0.569 61.495 62.100 -0.061 0.000 0.957 7 T CB 0.541 69.420 68.868 0.018 0.000 0.942 7 T HN 0.248 nan 8.240 nan 0.000 0.439 8 Y N 1.552 121.898 120.300 0.077 0.000 2.364 8 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 8 Y C 0.471 176.379 175.900 0.013 0.000 0.975 8 Y CA -1.936 56.194 58.100 0.051 0.000 1.089 8 Y CB 1.163 39.649 38.460 0.043 0.000 1.192 8 Y HN 0.452 nan 8.280 nan 0.000 0.454 9 R N 4.150 124.755 120.500 0.174 0.000 2.202 9 R HA 0.530 4.870 4.340 -0.000 0.000 0.334 9 R C -1.084 175.246 176.300 0.051 0.000 1.036 9 R CA -0.285 55.869 56.100 0.090 0.000 0.878 9 R CB 0.322 30.661 30.300 0.066 0.000 1.067 9 R HN 0.755 nan 8.270 nan 0.000 0.457 10 L N 3.058 124.296 121.223 0.025 0.000 2.439 10 L HA 0.328 4.668 4.340 -0.000 0.000 0.259 10 L C 0.307 177.185 176.870 0.012 0.000 1.129 10 L CA -1.022 53.816 54.840 -0.003 0.000 0.803 10 L CB 0.668 42.704 42.059 -0.037 0.000 1.161 10 L HN 0.525 nan 8.230 nan 0.000 0.462 11 K N 1.964 122.370 120.400 0.011 0.000 2.550 11 K HA -0.171 4.149 4.320 -0.000 0.000 0.280 11 K C -0.017 176.595 176.600 0.021 0.000 0.987 11 K CA 0.320 56.616 56.287 0.015 0.000 1.048 11 K CB 0.092 32.601 32.500 0.015 0.000 0.879 11 K HN 0.505 nan 8.250 nan 0.000 0.491 12 N N 3.029 121.742 118.700 0.021 0.000 2.411 12 N HA 0.103 4.843 4.740 -0.000 0.000 0.261 12 N C 0.755 176.280 175.510 0.026 0.000 1.248 12 N CA 1.737 54.802 53.050 0.025 0.000 0.885 12 N CB 0.230 38.731 38.487 0.022 0.000 1.062 12 N HN 0.776 nan 8.380 nan 0.000 0.471 13 G N 1.833 110.652 108.800 0.031 0.000 2.176 13 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 13 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 13 G C 0.691 175.610 174.900 0.031 0.000 0.979 13 G CA 0.416 45.534 45.100 0.030 0.000 0.641 13 G HN 0.933 nan 8.290 nan 0.000 0.530 14 A N -0.228 122.614 122.820 0.037 0.000 2.251 14 A HA 0.629 4.949 4.320 -0.000 0.000 0.209 14 A C 2.114 179.745 177.584 0.078 0.000 1.187 14 A CA 1.007 53.077 52.037 0.055 0.000 0.823 14 A CB -0.204 18.832 19.000 0.061 0.000 0.846 14 A HN 0.593 nan 8.150 nan 0.000 0.486 15 I N 0.488 121.088 120.570 0.049 0.000 2.127 15 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 15 I C -0.546 175.585 176.117 0.022 0.000 1.075 15 I CA 1.549 62.872 61.300 0.040 0.000 1.334 15 I CB -0.890 37.111 38.000 0.001 0.000 1.040 15 I HN 0.205 nan 8.210 nan 0.000 0.405 16 P HA -0.170 nan 4.420 nan 0.000 0.215 16 P C 1.442 178.746 177.300 0.006 0.000 1.153 16 P CA 1.854 64.927 63.100 -0.046 0.000 0.853 16 P CB -0.046 31.631 31.700 -0.038 0.000 0.788 17 A N -1.454 121.390 122.820 0.040 0.000 1.902 17 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 17 A C 2.309 179.937 177.584 0.074 0.000 1.181 17 A CA 1.476 53.539 52.037 0.043 0.000 0.623 17 A CB -1.892 17.133 19.000 0.041 0.000 0.818 17 A HN 0.176 nan 8.150 nan 0.000 0.443 18 Y N 0.540 120.846 120.300 0.009 0.000 2.114 18 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 18 Y C 1.952 177.883 175.900 0.053 0.000 1.143 18 Y CA 1.998 60.128 58.100 0.050 0.000 1.135 18 Y CB -0.320 38.194 38.460 0.090 0.000 0.980 18 Y HN 0.202 nan 8.280 nan 0.000 0.499 19 L N 0.448 121.774 121.223 0.171 0.000 2.131 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 19 L C 2.604 179.429 176.870 -0.075 0.000 1.092 19 L CA 1.779 56.632 54.840 0.021 0.000 0.759 19 L CB -0.569 41.474 42.059 -0.026 0.000 0.903 19 L HN 0.215 nan 8.230 nan 0.000 0.435 20 K N 0.038 120.410 120.400 -0.047 0.000 2.026 20 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 20 K C 2.086 178.661 176.600 -0.042 0.000 1.048 20 K CA 1.501 57.761 56.287 -0.045 0.000 0.929 20 K CB -0.094 32.390 32.500 -0.026 0.000 0.713 20 K HN 0.097 nan 8.250 nan 0.000 0.439 21 V N 0.581 120.475 119.914 -0.034 0.000 2.548 21 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 21 V C 2.064 178.211 176.094 0.089 0.000 1.055 21 V CA 1.195 63.515 62.300 0.034 0.000 1.065 21 V CB 0.219 32.057 31.823 0.026 0.000 0.681 21 V HN 0.221 nan 8.190 nan 0.000 0.462 22 V N 0.134 120.019 119.914 -0.049 0.000 2.295 22 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 22 V C 2.431 178.418 176.094 -0.178 0.000 1.049 22 V CA 2.560 64.785 62.300 -0.125 0.000 1.024 22 V CB -0.668 30.982 31.823 -0.287 0.000 0.648 22 V HN 0.711 nan 8.190 nan 0.000 0.447 23 E N -0.069 120.035 120.200 -0.160 0.000 2.058 23 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 23 E C 1.810 178.351 176.600 -0.099 0.000 0.997 23 E CA 1.721 58.039 56.400 -0.138 0.000 0.801 23 E CB -0.069 29.564 29.700 -0.111 0.000 0.746 23 E HN 0.588 nan 8.360 nan 0.000 0.450 24 D N -0.431 119.930 120.400 -0.066 0.000 2.234 24 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 24 D C 1.082 177.357 176.300 -0.042 0.000 0.962 24 D CA 0.999 54.975 54.000 -0.040 0.000 0.855 24 D CB 0.226 41.018 40.800 -0.014 0.000 0.951 24 D HN 0.345 nan 8.370 nan 0.000 0.500 25 E N -1.657 118.502 120.200 -0.068 0.000 2.576 25 E HA 0.193 4.543 4.350 -0.000 0.000 0.214 25 E C 1.537 177.915 176.600 -0.371 0.000 0.859 25 E CA 0.229 56.582 56.400 -0.078 0.000 1.399 25 E CB 1.125 30.894 29.700 0.115 0.000 1.374 25 E HN 0.131 nan 8.360 nan 0.000 0.718 26 G N 1.053 109.444 108.800 -0.683 0.000 2.727 26 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.203 26 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.203 26 G C 1.399 176.150 174.900 -0.248 0.000 1.117 26 G CA -0.118 44.344 45.100 -1.062 0.000 0.817 26 G HN 0.049 nan 8.290 nan 0.000 0.553 27 I N 1.055 121.526 120.570 -0.165 0.000 2.315 27 I HA -0.001 4.169 4.170 -0.000 0.000 0.248 27 I C 2.340 178.469 176.117 0.021 0.000 1.117 27 I CA 1.163 62.453 61.300 -0.017 0.000 1.404 27 I CB 0.131 38.074 38.000 -0.095 0.000 1.071 27 I HN 0.003 nan 8.210 nan 0.000 0.419 28 E N 0.320 120.502 120.200 -0.030 0.000 2.106 28 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 28 E C 2.336 178.931 176.600 -0.008 0.000 0.984 28 E CA 1.275 57.667 56.400 -0.014 0.000 0.806 28 E CB -0.285 29.396 29.700 -0.031 0.000 0.750 28 E HN 0.534 nan 8.360 nan 0.000 0.458 29 I N 0.926 121.498 120.570 0.004 0.000 2.179 29 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 29 I C 2.787 178.896 176.117 -0.013 0.000 1.088 29 I CA 1.210 62.535 61.300 0.042 0.000 1.357 29 I CB -0.258 37.853 38.000 0.185 0.000 1.051 29 I HN 0.112 nan 8.210 nan 0.000 0.409 30 Q N 1.067 120.810 119.800 -0.095 0.000 2.061 30 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 30 Q C 2.216 178.163 176.000 -0.088 0.000 0.984 30 Q CA 1.828 57.462 55.803 -0.283 0.000 0.846 30 Q CB 0.060 28.686 28.738 -0.186 0.000 0.902 30 Q HN 0.399 nan 8.270 nan 0.000 0.421 31 K N -0.087 120.393 120.400 0.133 0.000 2.097 31 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 31 K C 2.274 178.902 176.600 0.047 0.000 1.049 31 K CA 1.476 57.890 56.287 0.211 0.000 0.933 31 K CB -0.176 32.425 32.500 0.169 0.000 0.717 31 K HN 0.251 nan 8.250 nan 0.000 0.442 32 S N 0.554 116.221 115.700 -0.055 0.000 2.400 32 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 32 S C 1.816 176.262 174.600 -0.256 0.000 1.025 32 S CA 1.034 59.132 58.200 -0.170 0.000 0.993 32 S CB -0.422 62.627 63.200 -0.251 0.000 0.808 32 S HN 0.322 nan 8.310 nan 0.000 0.478 33 H N 1.063 120.074 119.070 -0.098 0.000 2.370 33 H HA 0.298 4.854 4.556 -0.000 0.000 0.304 33 H C 2.154 177.431 175.328 -0.085 0.000 1.055 33 H CA 1.344 57.322 56.048 -0.116 0.000 1.373 33 H CB -0.195 29.443 29.762 -0.207 0.000 1.423 33 H HN 0.378 nan 8.280 nan 0.000 0.533 34 L N -0.481 120.741 121.223 -0.002 0.000 2.270 34 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 34 L C 1.873 178.806 176.870 0.105 0.000 1.104 34 L CA 0.727 55.581 54.840 0.024 0.000 0.804 34 L CB -0.101 41.741 42.059 -0.361 0.000 0.937 34 L HN 0.460 nan 8.230 nan 0.000 0.450 35 G N 0.640 109.506 108.800 0.110 0.000 4.315 35 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 35 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 35 G C 0.282 175.253 174.900 0.119 0.000 1.649 35 G CA 0.150 45.298 45.100 0.080 0.000 1.108 35 G HN 0.331 nan 8.290 nan 0.000 0.667 36 E N 1.235 121.463 120.200 0.047 0.000 1.998 36 E HA 0.506 4.856 4.350 -0.000 0.000 0.257 36 E C -0.049 176.518 176.600 -0.055 0.000 1.038 36 E CA -0.757 55.627 56.400 -0.028 0.000 0.869 36 E CB 0.149 29.778 29.700 -0.117 0.000 1.135 36 E HN 0.484 nan 8.360 nan 0.000 0.430 37 L N 4.816 125.936 121.223 -0.170 0.000 2.462 37 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 37 L C 0.252 176.880 176.870 -0.403 0.000 1.166 37 L CA 0.568 54.981 54.840 -0.712 0.000 0.880 37 L CB 1.328 42.925 42.059 -0.770 0.000 1.142 37 L HN 0.416 nan 8.230 nan 0.000 0.473 38 V N 4.201 123.875 119.914 -0.400 0.000 2.581 38 V HA 0.491 4.611 4.120 -0.000 0.000 0.240 38 V C 0.980 176.973 176.094 -0.168 0.000 1.054 38 V CA 0.859 63.063 62.300 -0.160 0.000 1.076 38 V CB -0.011 31.821 31.823 0.016 0.000 0.748 38 V HN 0.951 nan 8.190 nan 0.000 0.474 39 G N -1.856 106.774 108.800 -0.283 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 -2.502 171.990 174.900 -0.679 0.000 1.437 39 G CA -0.317 44.492 45.100 -0.485 0.000 0.852 39 G HN -0.112 nan 8.290 nan 0.000 0.499 40 Y N 0.519 120.119 120.300 -1.166 0.000 2.298 40 Y HA 0.675 5.225 4.550 -0.000 0.000 0.322 40 Y C -1.590 173.925 175.900 -0.642 0.000 1.138 40 Y CA -1.419 56.302 58.100 -0.632 0.000 1.127 40 Y CB 1.315 39.587 38.460 -0.313 0.000 1.178 40 Y HN 0.490 nan 8.280 nan 0.000 0.428 41 F N 5.715 125.811 119.950 0.244 0.000 2.603 41 F HA 0.716 5.243 4.527 -0.000 0.000 0.317 41 F C -0.814 175.140 175.800 0.256 0.000 1.066 41 F CA -1.424 56.675 58.000 0.165 0.000 0.941 41 F CB 1.695 40.696 39.000 0.002 0.000 1.291 41 F HN 0.244 nan 8.300 nan 0.000 0.472 42 F N -1.817 118.316 119.950 0.304 0.000 2.613 42 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 42 F C -0.335 175.547 175.800 0.138 0.000 1.075 42 F CA -1.520 56.596 58.000 0.194 0.000 0.945 42 F CB 0.728 39.836 39.000 0.179 0.000 1.310 42 F HN 0.289 nan 8.300 nan 0.000 0.467 43 S N 1.063 116.907 115.700 0.238 0.000 2.563 43 S HA 0.160 4.630 4.470 -0.000 0.000 0.284 43 S C 0.523 175.151 174.600 0.047 0.000 1.331 43 S CA 0.329 58.590 58.200 0.102 0.000 1.047 43 S CB 1.086 64.371 63.200 0.140 0.000 0.859 43 S HN 0.851 nan 8.310 nan 0.000 0.514 44 E N 1.354 121.545 120.200 -0.014 0.000 3.155 44 E HA 0.312 4.662 4.350 -0.000 0.000 0.208 44 E C -0.634 175.969 176.600 0.004 0.000 1.060 44 E CA 0.275 56.672 56.400 -0.005 0.000 1.522 44 E CB 0.272 29.935 29.700 -0.062 0.000 1.433 44 E HN 0.631 nan 8.360 nan 0.000 0.709 45 I N 0.910 121.470 120.570 -0.016 0.000 2.478 45 I HA 0.702 4.872 4.170 -0.000 0.000 0.287 45 I C 0.259 176.368 176.117 -0.012 0.000 1.042 45 I CA -0.232 61.063 61.300 -0.009 0.000 1.067 45 I CB 1.941 39.932 38.000 -0.016 0.000 1.233 45 I HN 0.389 nan 8.210 nan 0.000 0.431 46 G N 6.430 115.229 108.800 -0.001 0.000 2.225 46 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.203 46 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.203 46 G C -3.021 171.886 174.900 0.013 0.000 1.335 46 G CA -0.953 44.147 45.100 -0.000 0.000 1.183 46 G HN 0.398 nan 8.290 nan 0.000 0.488 47 P HA 0.514 nan 4.420 nan 0.000 0.268 47 P C -0.060 177.264 177.300 0.041 0.000 1.204 47 P CA 0.003 63.120 63.100 0.028 0.000 0.768 47 P CB 0.462 32.181 31.700 0.031 0.000 0.842 48 I N 2.521 123.118 120.570 0.044 0.000 2.677 48 I HA 0.132 4.302 4.170 -0.000 0.000 0.305 48 I C 0.726 176.882 176.117 0.064 0.000 0.988 48 I CA -0.562 60.773 61.300 0.058 0.000 1.260 48 I CB 0.467 38.497 38.000 0.050 0.000 1.410 48 I HN 0.454 nan 8.210 nan 0.000 0.523 49 N N 2.182 120.931 118.700 0.081 0.000 2.776 49 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 49 N C -0.246 175.307 175.510 0.072 0.000 1.112 49 N CA 0.791 53.884 53.050 0.071 0.000 0.733 49 N CB -1.078 37.438 38.487 0.048 0.000 1.097 49 N HN 0.704 nan 8.380 nan 0.000 0.558 50 E N 0.424 120.683 120.200 0.098 0.000 2.191 50 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 50 E C -0.360 176.318 176.600 0.130 0.000 0.948 50 E CA -0.649 55.809 56.400 0.097 0.000 0.802 50 E CB 0.972 30.721 29.700 0.081 0.000 1.137 50 E HN 0.042 nan 8.360 nan 0.000 0.397 51 I N 4.087 124.716 120.570 0.098 0.000 2.441 51 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 51 I C -0.571 175.567 176.117 0.034 0.000 0.994 51 I CA -0.843 60.520 61.300 0.105 0.000 1.144 51 I CB 1.523 39.543 38.000 0.034 0.000 1.314 51 I HN 0.324 nan 8.210 nan 0.000 0.445 52 V N 6.490 126.447 119.914 0.071 0.000 2.483 52 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 52 V C -0.711 175.366 176.094 -0.030 0.000 1.027 52 V CA -0.618 61.695 62.300 0.022 0.000 0.855 52 V CB 1.865 33.754 31.823 0.110 0.000 0.995 52 V HN 0.931 nan 8.190 nan 0.000 0.424 53 H N 3.471 122.328 119.070 -0.355 0.000 2.690 53 H HA 0.866 5.422 4.556 -0.000 0.000 0.368 53 H C -1.247 173.976 175.328 -0.176 0.000 1.150 53 H CA -1.154 54.600 56.048 -0.491 0.000 1.174 53 H CB 2.079 31.219 29.762 -1.036 0.000 1.684 53 H HN 0.460 nan 8.280 nan 0.000 0.538 54 I N 2.393 122.838 120.570 -0.208 0.000 2.498 54 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 54 I C -1.345 174.598 176.117 -0.290 0.000 1.032 54 I CA -0.578 60.678 61.300 -0.074 0.000 1.073 54 I CB 1.449 39.487 38.000 0.064 0.000 1.251 54 I HN 0.532 nan 8.210 nan 0.000 0.426 55 W N 4.242 125.536 121.300 -0.010 0.000 2.844 55 W HA 0.761 5.421 4.660 -0.000 0.000 0.340 55 W C -0.348 175.927 176.519 -0.407 0.000 1.093 55 W CA -0.611 56.608 57.345 -0.209 0.000 1.212 55 W CB 1.929 31.251 29.460 -0.230 0.000 1.422 55 W HN 0.424 nan 8.180 nan 0.000 0.515 56 A N 2.542 125.098 122.820 -0.440 0.000 2.330 56 A HA 0.922 5.242 4.320 -0.000 0.000 0.327 56 A C -1.728 175.401 177.584 -0.760 0.000 1.155 56 A CA -0.465 51.190 52.037 -0.637 0.000 0.803 56 A CB 0.503 19.123 19.000 -0.633 0.000 1.208 56 A HN 0.477 nan 8.150 nan 0.000 0.477 57 F N 0.582 120.484 119.950 -0.080 0.000 2.565 57 F HA 0.364 4.891 4.527 -0.000 0.000 0.313 57 F C 1.513 177.336 175.800 0.039 0.000 1.091 57 F CA -0.101 57.895 58.000 -0.007 0.000 0.915 57 F CB 2.446 41.442 39.000 -0.006 0.000 1.208 57 F HN 0.617 nan 8.300 nan 0.000 0.453 58 S N -0.195 115.625 115.700 0.199 0.000 2.428 58 S HA 0.091 4.561 4.470 -0.000 0.000 0.230 58 S C 0.453 175.168 174.600 0.192 0.000 1.014 58 S CA 0.734 59.010 58.200 0.128 0.000 0.957 58 S CB -0.354 62.883 63.200 0.062 0.000 0.784 58 S HN 0.724 nan 8.310 nan 0.000 0.499 59 S N -0.855 114.924 115.700 0.133 0.000 2.587 59 S HA 0.545 5.015 4.470 -0.000 0.000 0.269 59 S C 0.117 174.537 174.600 -0.301 0.000 1.154 59 S CA -0.946 57.214 58.200 -0.065 0.000 0.824 59 S CB 0.443 63.620 63.200 -0.039 0.000 1.118 59 S HN 0.105 nan 8.310 nan 0.000 0.462 60 L N 0.605 121.482 121.223 -0.577 0.000 2.240 60 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 60 L C 1.578 178.252 176.870 -0.327 0.000 1.106 60 L CA 0.978 55.512 54.840 -0.509 0.000 0.793 60 L CB -0.589 41.138 42.059 -0.555 0.000 0.927 60 L HN 0.677 nan 8.230 nan 0.000 0.446 61 D N 0.083 120.342 120.400 -0.235 0.000 2.144 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 61 D C 1.749 177.956 176.300 -0.155 0.000 0.978 61 D CA 1.201 55.101 54.000 -0.165 0.000 0.833 61 D CB -0.022 40.711 40.800 -0.110 0.000 0.961 61 D HN 0.238 nan 8.370 nan 0.000 0.470 62 D N 0.001 120.321 120.400 -0.132 0.000 2.117 62 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 62 D C 2.004 178.210 176.300 -0.156 0.000 0.982 62 D CA 0.755 54.705 54.000 -0.083 0.000 0.828 62 D CB 0.121 40.921 40.800 -0.001 0.000 0.967 62 D HN 0.002 nan 8.370 nan 0.000 0.464 63 R N 0.056 120.346 120.500 -0.351 0.000 2.096 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 63 R C 2.096 178.101 176.300 -0.491 0.000 1.139 63 R CA 1.674 57.292 56.100 -0.804 0.000 0.952 63 R CB -0.391 29.175 30.300 -1.223 0.000 0.854 63 R HN 0.199 nan 8.270 nan 0.000 0.436 64 A N 1.140 123.757 122.820 -0.340 0.000 1.902 64 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 64 A C 1.982 179.460 177.584 -0.177 0.000 1.181 64 A CA 1.514 53.408 52.037 -0.237 0.000 0.623 64 A CB -0.415 18.474 19.000 -0.185 0.000 0.818 64 A HN 0.413 nan 8.150 nan 0.000 0.443 65 E N 0.055 120.168 120.200 -0.146 0.000 2.051 65 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 65 E C 2.232 178.778 176.600 -0.089 0.000 0.991 65 E CA 1.201 57.544 56.400 -0.096 0.000 0.799 65 E CB -0.369 29.291 29.700 -0.067 0.000 0.748 65 E HN 0.631 nan 8.360 nan 0.000 0.449 66 R N 0.419 120.863 120.500 -0.092 0.000 2.081 66 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 66 R C 2.525 178.745 176.300 -0.133 0.000 1.131 66 R CA 1.068 57.135 56.100 -0.055 0.000 0.960 66 R CB -0.183 30.132 30.300 0.025 0.000 0.856 66 R HN 0.069 nan 8.270 nan 0.000 0.436 67 R N 0.227 120.608 120.500 -0.199 0.000 2.115 67 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 67 R C 2.304 178.484 176.300 -0.200 0.000 1.111 67 R CA 1.105 57.066 56.100 -0.231 0.000 0.976 67 R CB -0.271 29.887 30.300 -0.237 0.000 0.870 67 R HN 0.209 nan 8.270 nan 0.000 0.445 68 A N 1.410 124.137 122.820 -0.156 0.000 1.902 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 68 A C 2.081 179.580 177.584 -0.142 0.000 1.181 68 A CA 1.214 53.179 52.037 -0.120 0.000 0.623 68 A CB -0.314 18.633 19.000 -0.090 0.000 0.818 68 A HN 0.221 nan 8.150 nan 0.000 0.443 69 R N -1.318 119.085 120.500 -0.162 0.000 2.090 69 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 69 R C 1.104 177.075 176.300 -0.547 0.000 1.110 69 R CA 0.497 56.482 56.100 -0.193 0.000 0.973 69 R CB -0.698 29.591 30.300 -0.019 0.000 0.869 69 R HN 0.497 nan 8.270 nan 0.000 0.440 73 D N 1.758 122.159 120.400 0.001 0.000 2.339 73 D HA 0.312 4.952 4.640 -0.000 0.000 0.256 73 D C -1.180 175.208 176.300 0.146 0.000 1.214 73 D CA -1.580 52.469 54.000 0.082 0.000 0.877 73 D CB 1.461 42.325 40.800 0.105 0.000 1.111 73 D HN 0.120 nan 8.370 nan 0.000 0.478 74 P HA -0.137 nan 4.420 nan 0.000 0.219 74 P C 1.117 178.496 177.300 0.131 0.000 1.146 74 P CA 0.948 64.110 63.100 0.102 0.000 0.808 74 P CB 0.317 32.059 31.700 0.070 0.000 0.779 75 R N -1.387 119.215 120.500 0.168 0.000 2.092 75 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 75 R C 2.485 178.951 176.300 0.277 0.000 1.119 75 R CA 1.337 57.549 56.100 0.187 0.000 0.970 75 R CB -0.820 29.590 30.300 0.184 0.000 0.864 75 R HN 0.353 nan 8.270 nan 0.000 0.440 76 W N 1.527 122.886 121.300 0.099 0.000 2.409 76 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 76 W C 1.509 178.118 176.519 0.149 0.000 1.203 76 W CA 0.961 58.388 57.345 0.136 0.000 1.298 76 W CB -0.051 29.448 29.460 0.065 0.000 1.127 76 W HN 0.058 nan 8.180 nan 0.000 0.528 77 L N 0.536 121.848 121.223 0.149 0.000 2.079 77 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 77 L C 2.761 179.599 176.870 -0.054 0.000 1.081 77 L CA 1.670 56.513 54.840 0.005 0.000 0.752 77 L CB -1.091 40.999 42.059 0.052 0.000 0.896 77 L HN -0.061 nan 8.230 nan 0.000 0.433 78 S N -0.445 115.259 115.700 0.008 0.000 2.402 78 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 78 S C 1.863 176.440 174.600 -0.038 0.000 1.021 78 S CA 0.866 59.063 58.200 -0.005 0.000 0.974 78 S CB -0.227 62.998 63.200 0.042 0.000 0.800 78 S HN 0.445 nan 8.310 nan 0.000 0.484 79 F N 1.797 121.623 119.950 -0.206 0.000 2.234 79 F HA 0.237 4.764 4.527 -0.000 0.000 0.296 79 F C 1.660 177.224 175.800 -0.394 0.000 1.089 79 F CA 0.853 58.680 58.000 -0.289 0.000 1.343 79 F CB -0.401 38.395 39.000 -0.340 0.000 1.040 79 F HN 0.144 nan 8.300 nan 0.000 0.498 80 L N 0.775 121.591 121.223 -0.678 0.000 2.081 80 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 80 L C -0.564 175.972 176.870 -0.556 0.000 1.080 80 L CA 1.318 55.718 54.840 -0.733 0.000 0.754 80 L CB -2.016 39.748 42.059 -0.492 0.000 0.893 80 L HN 0.126 nan 8.230 nan 0.000 0.433 81 P HA -0.190 nan 4.420 nan 0.000 0.221 81 P C 1.079 178.191 177.300 -0.314 0.000 1.145 81 P CA 1.376 64.308 63.100 -0.280 0.000 0.795 81 P CB -0.036 31.547 31.700 -0.196 0.000 0.775 82 K N -0.702 119.413 120.400 -0.476 0.000 2.366 82 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 82 K C 1.767 178.132 176.600 -0.393 0.000 1.044 82 K CA 0.922 56.957 56.287 -0.420 0.000 0.973 82 K CB -0.168 32.050 32.500 -0.471 0.000 0.767 82 K HN 0.337 nan 8.250 nan 0.000 0.475 83 I N -3.631 116.657 120.570 -0.470 0.000 4.288 83 I HA 0.162 4.332 4.170 -0.000 0.000 0.331 83 I C 2.001 178.054 176.117 -0.107 0.000 1.322 83 I CA -0.272 60.904 61.300 -0.206 0.000 1.149 83 I CB 0.164 38.068 38.000 -0.161 0.000 1.112 83 I HN -0.182 nan 8.210 nan 0.000 0.403 84 R N 1.753 122.143 120.500 -0.182 0.000 2.120 84 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 84 R C 0.878 177.127 176.300 -0.084 0.000 1.123 84 R CA 2.162 58.184 56.100 -0.130 0.000 0.975 84 R CB -0.047 30.165 30.300 -0.147 0.000 0.866 84 R HN 0.399 nan 8.270 nan 0.000 0.446 85 D N -0.438 119.919 120.400 -0.073 0.000 2.369 85 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 85 D C 1.432 177.720 176.300 -0.020 0.000 1.077 85 D CA 0.241 54.214 54.000 -0.046 0.000 0.842 85 D CB 0.412 41.184 40.800 -0.047 0.000 0.947 85 D HN 0.293 nan 8.370 nan 0.000 0.509 86 L N 0.118 121.343 121.223 0.003 0.000 2.249 86 L HA 0.171 4.511 4.340 -0.000 0.000 0.207 86 L C 0.961 177.846 176.870 0.026 0.000 1.090 86 L CA 0.427 55.296 54.840 0.048 0.000 0.802 86 L CB 0.137 42.287 42.059 0.152 0.000 0.947 86 L HN -0.131 nan 8.230 nan 0.000 0.453 87 I N 0.241 120.810 120.570 -0.002 0.000 2.396 87 I HA -0.006 4.164 4.170 -0.000 0.000 0.289 87 I C 1.062 177.147 176.117 -0.053 0.000 1.056 87 I CA 0.168 61.429 61.300 -0.066 0.000 1.365 87 I CB 1.314 39.197 38.000 -0.196 0.000 1.407 87 I HN 0.144 nan 8.210 nan 0.000 0.509 88 E N 4.218 124.401 120.200 -0.028 0.000 2.079 88 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 88 E C -0.282 176.311 176.600 -0.012 0.000 0.961 88 E CA 0.793 57.184 56.400 -0.014 0.000 0.823 88 E CB 0.599 30.300 29.700 0.002 0.000 0.789 88 E HN 0.380 nan 8.360 nan 0.000 0.459 89 V N 0.292 120.210 119.914 0.007 0.000 2.925 89 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 89 V C -1.006 175.129 176.094 0.068 0.000 1.104 89 V CA -0.803 61.513 62.300 0.028 0.000 0.954 89 V CB 1.830 33.676 31.823 0.039 0.000 1.022 89 V HN 0.238 nan 8.190 nan 0.000 0.427 90 A N 3.412 126.283 122.820 0.085 0.000 2.572 90 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 90 A C -1.020 176.664 177.584 0.167 0.000 1.072 90 A CA -0.547 51.606 52.037 0.193 0.000 0.691 90 A CB 2.084 21.150 19.000 0.110 0.000 1.291 90 A HN 1.014 nan 8.150 nan 0.000 0.404 91 E N 0.710 121.033 120.200 0.206 0.000 2.412 91 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 91 E C -1.524 175.151 176.600 0.125 0.000 0.984 91 E CA -1.037 55.442 56.400 0.132 0.000 0.788 91 E CB 1.828 31.581 29.700 0.089 0.000 1.277 91 E HN 0.655 nan 8.360 nan 0.000 0.455 92 N N 0.690 119.445 118.700 0.090 0.000 2.357 92 N HA 0.483 5.223 4.740 -0.000 0.000 0.284 92 N C -1.434 174.112 175.510 0.060 0.000 1.236 92 N CA -0.934 52.157 53.050 0.069 0.000 0.774 92 N CB 2.274 40.805 38.487 0.074 0.000 1.534 92 N HN 0.708 nan 8.380 nan 0.000 0.478 93 K N 0.006 120.445 120.400 0.065 0.000 2.508 93 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 93 K C -1.093 175.570 176.600 0.106 0.000 0.949 93 K CA -0.882 55.448 56.287 0.072 0.000 0.834 93 K CB 1.646 34.184 32.500 0.064 0.000 1.365 93 K HN 0.302 nan 8.250 nan 0.000 0.437 97 P HA 0.301 nan 4.420 nan 0.000 0.285 97 P C -0.787 176.354 177.300 -0.264 0.000 1.259 97 P CA -0.484 62.486 63.100 -0.217 0.000 0.794 97 P CB 1.140 32.779 31.700 -0.102 0.000 0.940 98 A N 3.519 126.116 122.820 -0.372 0.000 2.448 98 A HA 0.052 4.372 4.320 -0.000 0.000 0.239 98 A C 1.551 178.819 177.584 -0.528 0.000 1.080 98 A CA -0.137 51.567 52.037 -0.555 0.000 0.779 98 A CB 0.034 18.365 19.000 -1.115 0.000 1.026 98 A HN 0.583 nan 8.150 nan 0.000 0.499 99 R N -0.167 120.040 120.500 -0.488 0.000 2.152 99 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 99 R C 0.783 177.047 176.300 -0.061 0.000 1.117 99 R CA 2.036 57.905 56.100 -0.386 0.000 0.981 99 R CB -0.366 29.696 30.300 -0.397 0.000 0.870 99 R HN 0.856 nan 8.270 nan 0.000 0.451 100 F N -1.765 118.186 119.950 0.001 0.000 2.641 100 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 100 F C 0.409 176.217 175.800 0.014 0.000 1.098 100 F CA -0.860 57.156 58.000 0.027 0.000 1.318 100 F CB -0.027 38.975 39.000 0.004 0.000 1.035 100 F HN -0.291 nan 8.300 nan 0.000 0.551 101 S N 2.240 117.810 115.700 -0.217 0.000 2.531 101 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 101 S C -1.156 173.432 174.600 -0.019 0.000 1.305 101 S CA -0.949 57.173 58.200 -0.130 0.000 1.058 101 S CB 0.791 63.849 63.200 -0.237 0.000 0.899 101 S HN 0.069 nan 8.310 nan 0.000 0.493 102 P HA 0.093 nan 4.420 nan 0.000 0.221 102 P C -0.069 177.240 177.300 0.016 0.000 1.150 102 P CA 0.677 63.790 63.100 0.022 0.000 0.800 102 P CB 0.175 31.888 31.700 0.021 0.000 0.787 103 L N 0.000 121.205 121.223 -0.029 0.000 2.949 103 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 103 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 103 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502