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 1bsd_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLVYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.100 176.117 -0.028 0.000 1.063 4 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 4 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 5 N N 2.077 120.758 118.700 -0.033 0.000 2.305 5 N HA 0.076 4.816 4.740 -0.000 0.000 0.248 5 N C -0.080 175.397 175.510 -0.054 0.000 1.290 5 N CA -0.264 52.778 53.050 -0.013 0.000 0.873 5 N CB 0.561 38.995 38.487 -0.088 0.000 1.261 5 N HN 0.540 nan 8.380 nan 0.000 0.504 6 T N -3.060 111.466 114.554 -0.047 0.000 2.928 6 T HA 0.430 4.779 4.350 -0.000 0.000 0.284 6 T C 0.957 175.625 174.700 -0.052 0.000 1.008 6 T CA -0.610 61.438 62.100 -0.085 0.000 1.057 6 T CB 0.608 69.473 68.868 -0.005 0.000 1.018 6 T HN -0.122 nan 8.240 nan 0.000 0.493 7 F N 0.837 120.816 119.950 0.047 0.000 2.091 7 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 7 F C 2.414 178.243 175.800 0.049 0.000 1.103 7 F CA 1.695 59.724 58.000 0.047 0.000 1.228 7 F CB -0.529 38.491 39.000 0.033 0.000 0.984 7 F HN 0.624 nan 8.300 nan 0.000 0.477 8 D N -0.642 119.893 120.400 0.224 0.000 2.194 8 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 8 D C 2.492 178.862 176.300 0.116 0.000 0.964 8 D CA 1.311 55.397 54.000 0.143 0.000 0.846 8 D CB -0.602 40.260 40.800 0.103 0.000 0.962 8 D HN 0.374 nan 8.370 nan 0.000 0.490 9 G N 1.029 109.892 108.800 0.104 0.000 2.408 9 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 9 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 9 G C 1.864 176.850 174.900 0.144 0.000 1.150 9 G CA 0.329 45.495 45.100 0.110 0.000 0.776 9 G HN 0.176 nan 8.290 nan 0.000 0.542 10 V N 1.475 121.460 119.914 0.118 0.000 2.427 10 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 10 V C 3.268 179.430 176.094 0.114 0.000 1.051 10 V CA 1.826 64.188 62.300 0.104 0.000 1.048 10 V CB -0.721 31.125 31.823 0.039 0.000 0.666 10 V HN 0.458 nan 8.190 nan 0.000 0.456 11 A N 0.114 123.010 122.820 0.126 0.000 1.877 11 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 11 A C 2.027 179.652 177.584 0.069 0.000 1.186 11 A CA 2.031 54.139 52.037 0.119 0.000 0.620 11 A CB -0.622 18.462 19.000 0.139 0.000 0.822 11 A HN 0.516 nan 8.150 nan 0.000 0.443 12 D N -1.561 118.883 120.400 0.074 0.000 2.078 12 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 12 D C 1.720 178.024 176.300 0.007 0.000 0.990 12 D CA 1.533 55.546 54.000 0.021 0.000 0.827 12 D CB -0.668 40.155 40.800 0.038 0.000 0.975 12 D HN 0.509 nan 8.370 nan 0.000 0.451 13 Y N 1.476 121.792 120.300 0.027 0.000 2.002 13 Y HA -0.299 4.251 4.550 -0.000 0.000 0.268 13 Y C 2.492 178.393 175.900 0.002 0.000 1.177 13 Y CA 1.669 59.839 58.100 0.118 0.000 1.111 13 Y CB -0.638 37.857 38.460 0.057 0.000 0.952 13 Y HN -0.063 nan 8.280 nan 0.000 0.491 14 L N -0.265 120.995 121.223 0.063 0.000 2.089 14 L HA -0.362 3.977 4.340 -0.000 0.000 0.213 14 L C 2.469 178.960 176.870 -0.631 0.000 1.079 14 L CA 1.857 56.587 54.840 -0.183 0.000 0.758 14 L CB -0.572 41.448 42.059 -0.065 0.000 0.891 14 L HN 0.457 nan 8.230 nan 0.000 0.433 15 Q N -1.469 118.040 119.800 -0.485 0.000 2.269 15 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 15 Q C 2.096 177.578 176.000 -0.863 0.000 0.946 15 Q CA 1.548 57.004 55.803 -0.578 0.000 0.877 15 Q CB 0.131 28.745 28.738 -0.207 0.000 0.963 15 Q HN 0.521 nan 8.270 nan 0.000 0.472 16 T N -0.371 113.712 114.554 -0.785 0.000 2.894 16 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 16 T C 0.666 174.601 174.700 -1.274 0.000 1.043 16 T CA 0.953 62.467 62.100 -0.977 0.000 1.141 16 T CB -0.008 68.141 68.868 -1.198 0.000 0.873 16 T HN 0.290 nan 8.240 nan 0.000 0.449 17 Y N -0.623 119.173 120.300 -0.839 0.000 2.588 17 Y HA 0.327 4.877 4.550 -0.000 0.000 0.247 17 Y C 0.075 175.657 175.900 -0.530 0.000 1.157 17 Y CA -1.275 56.458 58.100 -0.611 0.000 1.215 17 Y CB -0.693 37.441 38.460 -0.543 0.000 1.245 17 Y HN 0.278 nan 8.280 nan 0.000 0.534 18 H N 1.347 120.157 119.070 -0.434 0.000 2.394 18 H HA -0.206 4.350 4.556 -0.000 0.000 0.322 18 H C -0.266 175.048 175.328 -0.023 0.000 1.012 18 H CA 0.925 56.544 56.048 -0.716 0.000 1.084 18 H CB -1.545 27.755 29.762 -0.770 0.000 1.597 18 H HN 0.547 nan 8.280 nan 0.000 0.375 19 K N -1.260 119.201 120.400 0.101 0.000 2.801 19 K HA 0.272 4.592 4.320 -0.000 0.000 0.287 19 K C -1.413 175.321 176.600 0.224 0.000 1.084 19 K CA -1.040 55.373 56.287 0.210 0.000 0.901 19 K CB 0.747 33.379 32.500 0.221 0.000 1.405 19 K HN 0.089 nan 8.250 nan 0.000 0.378 20 L N 2.494 123.759 121.223 0.069 0.000 2.456 20 L HA 0.304 4.643 4.340 -0.000 0.000 0.272 20 L C -1.763 175.008 176.870 -0.164 0.000 1.189 20 L CA -1.703 53.084 54.840 -0.089 0.000 0.846 20 L CB 0.215 42.168 42.059 -0.177 0.000 1.111 20 L HN 0.579 nan 8.230 nan 0.000 0.475 21 P HA -0.021 nan 4.420 nan 0.000 0.269 21 P C -0.126 177.038 177.300 -0.227 0.000 1.217 21 P CA -0.208 62.363 63.100 -0.882 0.000 0.783 21 P CB 0.509 31.655 31.700 -0.923 0.000 0.898 22 D N 1.227 121.492 120.400 -0.226 0.000 2.221 22 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 22 D C 1.212 177.447 176.300 -0.109 0.000 0.982 22 D CA 1.070 55.005 54.000 -0.108 0.000 0.857 22 D CB -0.350 40.396 40.800 -0.090 0.000 0.934 22 D HN 0.545 nan 8.370 nan 0.000 0.475 23 N N 0.398 118.988 118.700 -0.184 0.000 2.609 23 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 23 N C 0.058 175.324 175.510 -0.405 0.000 1.157 23 N CA 0.319 53.197 53.050 -0.287 0.000 0.918 23 N CB -0.395 37.864 38.487 -0.379 0.000 0.978 23 N HN 0.226 nan 8.380 nan 0.000 0.448 24 Y N 1.164 121.394 120.300 -0.115 0.000 2.352 24 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 24 Y C 0.798 176.654 175.900 -0.073 0.000 1.166 24 Y CA -0.988 57.056 58.100 -0.094 0.000 1.182 24 Y CB 1.202 39.614 38.460 -0.080 0.000 1.216 24 Y HN -0.009 nan 8.280 nan 0.000 0.474 25 I N -1.167 119.448 120.570 0.075 0.000 2.913 25 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 25 I C -0.232 175.903 176.117 0.030 0.000 1.246 25 I CA -1.110 60.207 61.300 0.028 0.000 1.010 25 I CB 2.220 40.198 38.000 -0.037 0.000 1.259 25 I HN 0.568 nan 8.210 nan 0.000 0.434 26 T N 0.495 115.075 114.554 0.042 0.000 2.726 26 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 26 T C 0.805 175.516 174.700 0.018 0.000 1.013 26 T CA -0.238 61.891 62.100 0.048 0.000 0.996 26 T CB 1.159 70.069 68.868 0.071 0.000 1.016 26 T HN 0.832 nan 8.240 nan 0.000 0.529 27 K N 0.189 120.623 120.400 0.057 0.000 2.057 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 27 K C 2.790 179.514 176.600 0.207 0.000 1.049 27 K CA 1.681 58.050 56.287 0.137 0.000 0.931 27 K CB -0.356 32.274 32.500 0.217 0.000 0.714 27 K HN 0.777 nan 8.250 nan 0.000 0.440 28 S N 0.741 116.526 115.700 0.143 0.000 2.387 28 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 28 S C 1.708 176.374 174.600 0.109 0.000 1.026 28 S CA 0.785 59.060 58.200 0.125 0.000 0.972 28 S CB -0.181 63.075 63.200 0.092 0.000 0.814 28 S HN 0.287 nan 8.310 nan 0.000 0.477 29 E N 2.106 122.356 120.200 0.083 0.000 2.051 29 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 29 E C 2.470 179.113 176.600 0.071 0.000 0.991 29 E CA 1.159 57.595 56.400 0.060 0.000 0.799 29 E CB -0.473 29.248 29.700 0.035 0.000 0.748 29 E HN 0.706 nan 8.360 nan 0.000 0.449 30 A N 1.268 124.132 122.820 0.072 0.000 1.902 30 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 30 A C 2.094 179.854 177.584 0.294 0.000 1.181 30 A CA 1.501 53.596 52.037 0.096 0.000 0.623 30 A CB -0.453 18.451 19.000 -0.161 0.000 0.818 30 A HN 0.153 nan 8.150 nan 0.000 0.443 31 Q N -0.695 119.307 119.800 0.337 0.000 2.084 31 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 31 Q C 2.348 178.432 176.000 0.141 0.000 0.978 31 Q CA 1.436 57.390 55.803 0.251 0.000 0.844 31 Q CB -0.392 28.456 28.738 0.184 0.000 0.898 31 Q HN 0.680 nan 8.270 nan 0.000 0.426 32 A N 0.467 123.355 122.820 0.112 0.000 2.019 32 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 32 A C 1.880 179.506 177.584 0.069 0.000 1.164 32 A CA 1.030 53.111 52.037 0.073 0.000 0.644 32 A CB -0.510 18.525 19.000 0.057 0.000 0.805 32 A HN 0.325 nan 8.150 nan 0.000 0.449 33 L N -1.804 119.472 121.223 0.088 0.000 2.478 33 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 33 L C 1.680 178.600 176.870 0.083 0.000 1.140 33 L CA 0.683 55.568 54.840 0.075 0.000 0.842 33 L CB -0.123 41.975 42.059 0.065 0.000 0.953 33 L HN 0.592 nan 8.230 nan 0.000 0.452 34 G N -1.566 107.296 108.800 0.103 0.000 2.159 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.170 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.170 34 G C -0.271 174.705 174.900 0.126 0.000 1.007 34 G CA -0.445 44.703 45.100 0.080 0.000 0.672 34 G HN 0.245 nan 8.290 nan 0.000 0.507 35 W N 1.991 123.283 121.300 -0.013 0.000 2.381 35 W HA 0.524 5.184 4.660 -0.000 0.000 0.321 35 W C -0.241 176.268 176.519 -0.018 0.000 1.407 35 W CA -0.628 56.703 57.345 -0.022 0.000 1.274 35 W CB 0.775 30.219 29.460 -0.026 0.000 1.310 35 W HN 0.291 nan 8.180 nan 0.000 0.551 36 V N 9.629 129.239 119.914 -0.507 0.000 2.304 36 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 36 V C 1.168 176.805 176.094 -0.762 0.000 1.018 36 V CA -0.119 61.825 62.300 -0.593 0.000 0.814 36 V CB 0.180 31.855 31.823 -0.246 0.000 1.021 36 V HN 0.862 nan 8.190 nan 0.000 0.440 37 A N 3.667 125.831 122.820 -1.094 0.000 1.903 37 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 37 A C 2.261 179.780 177.584 -0.108 0.000 1.191 37 A CA 2.671 54.334 52.037 -0.623 0.000 0.638 37 A CB -0.392 18.252 19.000 -0.594 0.000 0.823 37 A HN 0.682 nan 8.150 nan 0.000 0.451 38 S N -1.049 114.601 115.700 -0.083 0.000 2.474 38 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 38 S C 2.064 176.747 174.600 0.138 0.000 0.997 38 S CA 1.547 59.815 58.200 0.114 0.000 0.949 38 S CB -0.119 63.102 63.200 0.035 0.000 0.766 38 S HN 0.860 nan 8.310 nan 0.000 0.517 39 K N 0.425 120.776 120.400 -0.081 0.000 2.354 39 K HA 0.482 4.802 4.320 -0.000 0.000 0.194 39 K C 1.171 177.487 176.600 -0.474 0.000 1.045 39 K CA 0.653 56.855 56.287 -0.143 0.000 1.026 39 K CB -0.911 31.531 32.500 -0.097 0.000 0.866 39 K HN 0.535 nan 8.250 nan 0.000 0.530 40 G N 2.569 110.970 108.800 -0.666 0.000 2.295 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 40 G C 0.390 175.140 174.900 -0.251 0.000 1.055 40 G CA 0.520 45.122 45.100 -0.830 0.000 0.922 40 G HN 0.860 nan 8.290 nan 0.000 0.503 41 N N -0.399 118.286 118.700 -0.025 0.000 2.270 41 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 41 N C 1.802 177.418 175.510 0.177 0.000 1.117 41 N CA 0.385 53.474 53.050 0.065 0.000 0.845 41 N CB 0.039 38.549 38.487 0.039 0.000 0.980 41 N HN 0.489 nan 8.380 nan 0.000 0.486 42 L N 1.032 122.406 121.223 0.251 0.000 2.051 42 L HA -0.102 4.237 4.340 -0.000 0.000 0.214 42 L C 2.203 179.110 176.870 0.061 0.000 1.076 42 L CA 2.072 56.952 54.840 0.066 0.000 0.758 42 L CB -0.860 41.018 42.059 -0.300 0.000 0.890 42 L HN 0.295 nan 8.230 nan 0.000 0.433 43 A N -1.359 121.535 122.820 0.123 0.000 2.014 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 43 A C 1.887 179.486 177.584 0.025 0.000 1.163 43 A CA 1.434 53.508 52.037 0.062 0.000 0.652 43 A CB -0.573 18.442 19.000 0.025 0.000 0.808 43 A HN 0.584 nan 8.150 nan 0.000 0.449 44 D N 0.027 120.446 120.400 0.033 0.000 2.162 44 D HA -0.092 4.547 4.640 -0.000 0.000 0.203 44 D C 2.201 178.516 176.300 0.025 0.000 0.967 44 D CA 1.731 55.742 54.000 0.019 0.000 0.840 44 D CB -0.417 40.394 40.800 0.018 0.000 0.972 44 D HN 0.473 nan 8.370 nan 0.000 0.482 45 V N -0.729 119.212 119.914 0.044 0.000 2.407 45 V HA 0.245 4.365 4.120 -0.000 0.000 0.245 45 V C 1.318 177.423 176.094 0.018 0.000 1.041 45 V CA 1.239 63.564 62.300 0.042 0.000 1.040 45 V CB -0.467 31.406 31.823 0.084 0.000 0.671 45 V HN 0.091 nan 8.190 nan 0.000 0.455 46 A N 0.750 123.572 122.820 0.003 0.000 3.248 46 A HA 0.699 5.019 4.320 -0.000 0.000 0.315 46 A C -2.588 174.974 177.584 -0.036 0.000 0.974 46 A CA -1.419 50.602 52.037 -0.027 0.000 0.939 46 A CB -0.346 18.621 19.000 -0.055 0.000 1.061 46 A HN 0.445 nan 8.150 nan 0.000 0.481 47 P HA 0.101 nan 4.420 nan 0.000 0.255 47 P C 1.251 178.520 177.300 -0.052 0.000 1.151 47 P CA 2.688 65.768 63.100 -0.033 0.000 0.767 47 P CB 0.364 32.047 31.700 -0.029 0.000 0.736 48 G N 1.834 110.598 108.800 -0.060 0.000 2.199 48 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 48 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 48 G C 0.110 174.933 174.900 -0.129 0.000 0.982 48 G CA -0.201 44.846 45.100 -0.089 0.000 0.632 48 G HN 0.467 nan 8.290 nan 0.000 0.529 49 K N 0.705 121.033 120.400 -0.120 0.000 2.098 49 K HA 0.783 5.102 4.320 -0.000 0.000 0.258 49 K C -0.163 176.317 176.600 -0.200 0.000 0.973 49 K CA -0.370 55.804 56.287 -0.189 0.000 0.898 49 K CB 1.667 34.065 32.500 -0.170 0.000 1.057 49 K HN 0.125 nan 8.250 nan 0.000 0.447 50 S N 1.273 116.758 115.700 -0.359 0.000 2.526 50 S HA 0.468 4.938 4.470 -0.000 0.000 0.293 50 S C -0.214 174.222 174.600 -0.274 0.000 1.092 50 S CA -0.812 57.158 58.200 -0.383 0.000 0.980 50 S CB 1.096 63.995 63.200 -0.502 0.000 1.048 50 S HN 0.296 nan 8.310 nan 0.000 0.483 51 I N 2.887 123.285 120.570 -0.287 0.000 2.533 51 I HA 0.507 4.677 4.170 -0.000 0.000 0.284 51 I C 0.952 177.157 176.117 0.148 0.000 1.109 51 I CA 0.543 61.749 61.300 -0.156 0.000 1.412 51 I CB -0.078 37.736 38.000 -0.311 0.000 1.396 51 I HN 0.800 nan 8.210 nan 0.000 0.543 52 G N 2.716 111.641 108.800 0.209 0.000 2.579 52 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 52 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 52 G C -0.020 174.964 174.900 0.139 0.000 1.484 52 G CA 0.132 45.336 45.100 0.174 0.000 0.813 52 G HN 0.941 nan 8.290 nan 0.000 0.515 53 G N -0.171 108.722 108.800 0.155 0.000 2.218 53 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 53 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 53 G C -0.065 174.925 174.900 0.150 0.000 0.994 53 G CA 0.292 45.510 45.100 0.196 0.000 0.637 53 G HN 0.812 nan 8.290 nan 0.000 0.505 54 D N 1.537 122.015 120.400 0.130 0.000 2.425 54 D HA 0.287 4.927 4.640 -0.000 0.000 0.247 54 D C 1.097 177.460 176.300 0.104 0.000 1.147 54 D CA -0.159 53.909 54.000 0.113 0.000 0.879 54 D CB 0.985 41.861 40.800 0.125 0.000 1.179 54 D HN 0.046 nan 8.370 nan 0.000 0.456 55 I N 2.275 122.890 120.570 0.075 0.000 2.815 55 I HA -0.107 4.063 4.170 -0.000 0.000 0.291 55 I C 0.187 176.387 176.117 0.139 0.000 1.209 55 I CA 0.251 61.590 61.300 0.064 0.000 1.431 55 I CB -0.434 37.580 38.000 0.023 0.000 1.351 55 I HN 0.248 nan 8.210 nan 0.000 0.585 56 F N 5.994 125.944 119.950 -0.000 0.000 2.426 56 F HA 0.288 4.814 4.527 -0.000 0.000 0.348 56 F C 1.237 177.038 175.800 0.003 0.000 1.124 56 F CA -0.135 57.867 58.000 0.004 0.000 1.008 56 F CB 1.538 40.557 39.000 0.032 0.000 1.139 56 F HN 0.571 nan 8.300 nan 0.000 0.452 57 S N 3.539 118.811 115.700 -0.713 0.000 2.414 57 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 57 S C 0.909 175.083 174.600 -0.711 0.000 1.041 57 S CA 2.355 60.173 58.200 -0.636 0.000 1.114 57 S CB -0.432 62.446 63.200 -0.536 0.000 1.064 57 S HN 0.940 nan 8.310 nan 0.000 0.420 58 N N -1.445 116.547 118.700 -1.180 0.000 2.920 58 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 58 N C 0.570 175.883 175.510 -0.328 0.000 1.123 58 N CA 1.531 54.192 53.050 -0.648 0.000 0.711 58 N CB -1.755 36.549 38.487 -0.306 0.000 1.065 58 N HN 0.388 nan 8.380 nan 0.000 0.554 59 R N 0.230 120.518 120.500 -0.355 0.000 2.115 59 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 59 R C 2.218 178.442 176.300 -0.127 0.000 1.133 59 R CA 2.961 58.942 56.100 -0.198 0.000 0.935 59 R CB -2.026 28.171 30.300 -0.173 0.000 0.853 59 R HN 0.825 nan 8.270 nan 0.000 0.433 60 E N 0.510 120.645 120.200 -0.108 0.000 2.520 60 E HA 0.296 4.645 4.350 -0.000 0.000 0.201 60 E C 1.902 178.475 176.600 -0.045 0.000 1.122 60 E CA 0.910 57.285 56.400 -0.042 0.000 0.896 60 E CB -1.495 28.217 29.700 0.019 0.000 0.891 60 E HN 1.630 nan 8.360 nan 0.000 0.533 61 G N 0.270 109.020 108.800 -0.083 0.000 2.453 61 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.313 61 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.313 61 G C 1.364 176.201 174.900 -0.105 0.000 0.948 61 G CA 1.012 46.061 45.100 -0.085 0.000 0.846 61 G HN 0.560 nan 8.290 nan 0.000 0.512 62 K N -1.515 118.815 120.400 -0.116 0.000 2.519 62 K HA 0.276 4.596 4.320 -0.000 0.000 0.196 62 K C 1.229 177.608 176.600 -0.368 0.000 1.041 62 K CA 0.945 57.159 56.287 -0.123 0.000 0.954 62 K CB -0.033 32.501 32.500 0.057 0.000 0.774 62 K HN 0.607 nan 8.250 nan 0.000 0.480 63 L N 0.094 121.002 121.223 -0.525 0.000 2.354 63 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 63 L C -2.649 174.018 176.870 -0.338 0.000 1.008 63 L CA -2.873 51.504 54.840 -0.771 0.000 0.819 63 L CB 2.251 43.394 42.059 -1.525 0.000 1.339 63 L HN -0.132 nan 8.230 nan 0.000 0.420 64 P HA -0.006 nan 4.420 nan 0.000 0.257 64 P C -0.245 177.218 177.300 0.271 0.000 1.189 64 P CA 0.110 63.267 63.100 0.095 0.000 0.780 64 P CB 0.296 32.104 31.700 0.180 0.000 0.772 65 G N 3.507 112.392 108.800 0.142 0.000 2.415 65 G HA2 0.465 4.425 3.960 -0.000 0.000 0.269 65 G HA3 0.465 4.425 3.960 -0.000 0.000 0.269 65 G C -0.459 174.474 174.900 0.056 0.000 1.209 65 G CA -0.219 44.946 45.100 0.108 0.000 0.835 65 G HN 0.319 nan 8.290 nan 0.000 0.534 66 K N 0.201 120.611 120.400 0.017 0.000 2.615 66 K HA 0.292 4.611 4.320 -0.000 0.000 0.291 66 K C -1.155 175.417 176.600 -0.047 0.000 1.017 66 K CA -0.772 55.501 56.287 -0.023 0.000 0.882 66 K CB 2.022 34.497 32.500 -0.041 0.000 1.522 66 K HN 0.433 nan 8.250 nan 0.000 0.412 67 S N -0.206 115.465 115.700 -0.048 0.000 2.452 67 S HA 0.437 4.907 4.470 -0.000 0.000 0.284 67 S C 0.529 175.085 174.600 -0.073 0.000 1.171 67 S CA 0.838 59.007 58.200 -0.052 0.000 1.064 67 S CB 0.681 63.859 63.200 -0.037 0.000 0.967 67 S HN 0.812 nan 8.310 nan 0.000 0.484 68 G N 3.446 112.197 108.800 -0.081 0.000 2.198 68 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.257 68 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.257 68 G C -0.092 174.717 174.900 -0.152 0.000 1.042 68 G CA 0.323 45.364 45.100 -0.097 0.000 0.791 68 G HN 0.719 nan 8.290 nan 0.000 0.502 69 R N 0.394 120.791 120.500 -0.172 0.000 2.265 69 R HA 0.610 4.950 4.340 -0.000 0.000 0.328 69 R C 0.163 176.274 176.300 -0.315 0.000 0.969 69 R CA 0.160 56.086 56.100 -0.289 0.000 0.832 69 R CB 0.923 31.034 30.300 -0.316 0.000 1.139 69 R HN 0.384 nan 8.270 nan 0.000 0.457 70 T N 1.080 115.388 114.554 -0.409 0.000 2.807 70 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 70 T C -0.927 173.465 174.700 -0.513 0.000 0.993 70 T CA -0.682 61.218 62.100 -0.332 0.000 0.970 70 T CB 0.693 69.438 68.868 -0.206 0.000 0.950 70 T HN 0.572 nan 8.240 nan 0.000 0.441 71 W N 2.418 123.635 121.300 -0.140 0.000 2.391 71 W HA 0.663 5.322 4.660 -0.000 0.000 0.311 71 W C 0.726 177.156 176.519 -0.149 0.000 1.087 71 W CA -1.010 56.256 57.345 -0.132 0.000 1.209 71 W CB 1.499 31.006 29.460 0.079 0.000 1.273 71 W HN 0.521 nan 8.180 nan 0.000 0.482 72 R N 1.959 122.354 120.500 -0.174 0.000 2.778 72 R HA 0.434 4.774 4.340 -0.000 0.000 0.277 72 R C -0.306 175.806 176.300 -0.314 0.000 0.977 72 R CA -0.833 55.027 56.100 -0.401 0.000 0.950 72 R CB 1.890 31.629 30.300 -0.936 0.000 1.165 72 R HN 0.591 nan 8.270 nan 0.000 0.474 73 E N 0.819 121.013 120.200 -0.009 0.000 2.339 73 E HA 0.813 5.163 4.350 -0.000 0.000 0.262 73 E C -1.548 175.195 176.600 0.237 0.000 0.934 73 E CA -1.343 55.141 56.400 0.140 0.000 0.802 73 E CB 2.088 31.902 29.700 0.191 0.000 1.275 73 E HN 0.509 nan 8.360 nan 0.000 0.427 74 A N 1.559 124.490 122.820 0.186 0.000 2.513 74 A HA 0.406 4.726 4.320 -0.000 0.000 0.296 74 A C -1.741 175.892 177.584 0.081 0.000 1.052 74 A CA -0.970 51.093 52.037 0.044 0.000 0.714 74 A CB 1.331 20.141 19.000 -0.317 0.000 1.279 74 A HN 0.591 nan 8.150 nan 0.000 0.397 75 D N 1.599 122.091 120.400 0.152 0.000 2.350 75 D HA 0.491 5.131 4.640 -0.000 0.000 0.249 75 D C 0.139 176.512 176.300 0.123 0.000 1.119 75 D CA 0.432 54.490 54.000 0.096 0.000 0.886 75 D CB 0.755 41.576 40.800 0.034 0.000 1.195 75 D HN 0.325 nan 8.370 nan 0.000 0.437 76 I N 2.146 122.687 120.570 -0.048 0.000 2.603 76 I HA 0.204 4.374 4.170 -0.000 0.000 0.300 76 I C 0.510 176.518 176.117 -0.182 0.000 1.017 76 I CA -0.647 60.523 61.300 -0.218 0.000 1.098 76 I CB 1.404 38.957 38.000 -0.746 0.000 1.279 76 I HN 0.361 nan 8.210 nan 0.000 0.437 77 N N 2.465 121.059 118.700 -0.177 0.000 2.714 77 N HA -0.297 4.443 4.740 -0.000 0.000 0.250 77 N C -0.535 174.949 175.510 -0.043 0.000 1.117 77 N CA 0.785 53.764 53.050 -0.118 0.000 0.719 77 N CB -1.705 36.702 38.487 -0.134 0.000 1.081 77 N HN 0.666 nan 8.380 nan 0.000 0.557 78 Y N 0.829 121.059 120.300 -0.118 0.000 2.304 78 Y HA 0.443 4.993 4.550 0.000 0.000 0.328 78 Y C 1.681 177.519 175.900 -0.104 0.000 1.123 78 Y CA 0.882 58.925 58.100 -0.096 0.000 1.218 78 Y CB 0.904 39.306 38.460 -0.096 0.000 1.207 78 Y HN 0.151 nan 8.280 nan 0.000 0.495 79 T N -0.399 113.598 114.554 -0.928 0.000 3.177 79 T HA 0.288 4.638 4.350 -0.000 0.000 0.262 79 T C 0.004 174.173 174.700 -0.885 0.000 0.959 79 T CA 0.393 62.105 62.100 -0.646 0.000 0.996 79 T CB -0.211 68.468 68.868 -0.314 0.000 1.185 79 T HN 0.621 nan 8.240 nan 0.000 0.486 80 S N -0.527 114.537 115.700 -1.060 0.000 2.615 80 S HA 0.730 5.200 4.470 -0.000 0.000 0.269 80 S C 0.137 174.512 174.600 -0.374 0.000 1.161 80 S CA -0.122 57.740 58.200 -0.563 0.000 0.817 80 S CB 1.357 64.417 63.200 -0.234 0.000 1.131 80 S HN 1.654 nan 8.310 nan 0.000 0.467 81 G N 0.390 109.189 108.800 -0.001 0.000 2.482 81 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 81 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 81 G C -0.817 174.223 174.900 0.235 0.000 1.271 81 G CA -0.450 44.708 45.100 0.096 0.000 0.944 81 G HN 1.088 nan 8.290 nan 0.000 0.568 82 F N 1.922 122.038 119.950 0.277 0.000 2.459 82 F HA 0.532 5.059 4.527 -0.000 0.000 0.346 82 F C 1.772 177.763 175.800 0.319 0.000 1.128 82 F CA -0.032 58.127 58.000 0.265 0.000 1.268 82 F CB 0.646 39.750 39.000 0.174 0.000 1.161 82 F HN 0.436 nan 8.300 nan 0.000 0.583 83 R N 2.075 122.816 120.500 0.402 0.000 2.623 83 R HA 0.031 4.370 4.340 -0.000 0.000 0.271 83 R C 0.289 176.733 176.300 0.241 0.000 1.043 83 R CA -0.348 55.895 56.100 0.237 0.000 1.083 83 R CB 0.164 30.530 30.300 0.110 0.000 0.974 83 R HN 0.717 nan 8.270 nan 0.000 0.436 84 N N -0.040 118.771 118.700 0.186 0.000 2.386 84 N HA -0.017 4.723 4.740 -0.000 0.000 0.291 84 N C 0.400 175.874 175.510 -0.060 0.000 1.309 84 N CA -0.103 52.999 53.050 0.087 0.000 0.948 84 N CB 0.046 38.580 38.487 0.079 0.000 1.083 84 N HN 0.456 nan 8.380 nan 0.000 0.527 85 S N -3.386 112.251 115.700 -0.106 0.000 2.539 85 S HA 0.194 4.664 4.470 -0.000 0.000 0.221 85 S C -0.670 173.772 174.600 -0.263 0.000 0.987 85 S CA -0.553 57.482 58.200 -0.275 0.000 0.929 85 S CB -0.379 62.734 63.200 -0.145 0.000 0.832 85 S HN 0.441 nan 8.310 nan 0.000 0.492 86 D N 2.864 123.183 120.400 -0.134 0.000 2.277 86 D HA 0.487 5.127 4.640 -0.000 0.000 0.249 86 D C 0.115 176.362 176.300 -0.089 0.000 1.134 86 D CA 0.068 54.047 54.000 -0.035 0.000 0.863 86 D CB 0.687 41.465 40.800 -0.036 0.000 1.143 86 D HN 0.128 nan 8.370 nan 0.000 0.458 87 R N 1.503 122.001 120.500 -0.002 0.000 2.740 87 R HA 0.532 4.872 4.340 -0.000 0.000 0.273 87 R C -0.736 175.701 176.300 0.229 0.000 0.998 87 R CA -0.869 55.227 56.100 -0.006 0.000 0.900 87 R CB 2.234 32.386 30.300 -0.246 0.000 1.223 87 R HN 0.463 nan 8.270 nan 0.000 0.466 88 I N 2.269 122.970 120.570 0.219 0.000 2.377 88 I HA 0.338 4.507 4.170 -0.000 0.000 0.293 88 I C -1.025 175.281 176.117 0.315 0.000 0.987 88 I CA -0.815 60.684 61.300 0.332 0.000 1.185 88 I CB 0.880 39.065 38.000 0.308 0.000 1.341 88 I HN 0.229 nan 8.210 nan 0.000 0.455 89 L N 9.082 130.506 121.223 0.335 0.000 2.316 89 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 89 L C -1.059 176.144 176.870 0.555 0.000 1.006 89 L CA -0.613 54.388 54.840 0.268 0.000 0.836 89 L CB 0.849 42.881 42.059 -0.045 0.000 1.221 89 L HN 0.596 nan 8.230 nan 0.000 0.418 90 Y N 1.207 121.783 120.300 0.459 0.000 2.425 90 Y HA 0.736 5.286 4.550 -0.000 0.000 0.344 90 Y C 0.097 176.093 175.900 0.159 0.000 0.969 90 Y CA -1.282 57.063 58.100 0.409 0.000 1.052 90 Y CB 1.507 40.169 38.460 0.337 0.000 1.215 90 Y HN 0.544 nan 8.280 nan 0.000 0.451 91 S N 1.352 116.918 115.700 -0.223 0.000 2.687 91 S HA 0.357 4.827 4.470 -0.000 0.000 0.283 91 S C 0.635 174.712 174.600 -0.871 0.000 1.170 91 S CA -0.095 57.547 58.200 -0.931 0.000 1.008 91 S CB 1.308 63.568 63.200 -1.566 0.000 1.026 91 S HN 0.868 nan 8.310 nan 0.000 0.541 92 S N 1.370 116.553 115.700 -0.861 0.000 2.370 92 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 92 S C 1.127 175.176 174.600 -0.919 0.000 1.033 92 S CA 1.524 59.244 58.200 -0.799 0.000 1.011 92 S CB -0.911 61.993 63.200 -0.493 0.000 0.852 92 S HN 0.931 nan 8.310 nan 0.000 0.457 93 D N -0.486 119.544 120.400 -0.617 0.000 2.363 93 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 93 D C 0.015 176.271 176.300 -0.073 0.000 0.994 93 D CA -0.054 53.767 54.000 -0.298 0.000 0.890 93 D CB -0.902 39.790 40.800 -0.180 0.000 0.906 93 D HN 0.707 nan 8.370 nan 0.000 0.530 94 W N -0.016 121.284 121.300 0.001 0.000 3.653 94 W HA -0.196 4.464 4.660 -0.000 0.000 0.339 94 W C -0.541 176.063 176.519 0.141 0.000 1.296 94 W CA -0.539 56.870 57.345 0.107 0.000 0.693 94 W CB -2.142 27.400 29.460 0.136 0.000 2.388 94 W HN 0.023 nan 8.180 nan 0.000 1.300 95 L N 1.408 122.797 121.223 0.277 0.000 2.319 95 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 95 L C 0.463 177.677 176.870 0.573 0.000 1.099 95 L CA -0.546 54.527 54.840 0.388 0.000 0.828 95 L CB 0.992 43.327 42.059 0.461 0.000 1.150 95 L HN -0.073 nan 8.230 nan 0.000 0.442 96 V N 5.107 125.322 119.914 0.502 0.000 2.531 96 V HA 0.497 4.616 4.120 -0.000 0.000 0.301 96 V C -1.231 175.079 176.094 0.359 0.000 1.034 96 V CA -0.237 62.368 62.300 0.508 0.000 0.865 96 V CB 1.661 33.733 31.823 0.415 0.000 0.995 96 V HN 0.521 nan 8.190 nan 0.000 0.424 97 Y N 4.865 125.314 120.300 0.247 0.000 2.621 97 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 97 Y C 0.028 176.013 175.900 0.142 0.000 1.074 97 Y CA -0.953 57.232 58.100 0.141 0.000 1.149 97 Y CB 2.078 40.565 38.460 0.044 0.000 1.302 97 Y HN 0.760 nan 8.280 nan 0.000 0.501 98 K N -1.080 119.455 120.400 0.225 0.000 2.508 98 K HA 0.750 5.070 4.320 -0.000 0.000 0.260 98 K C -1.323 175.261 176.600 -0.027 0.000 0.949 98 K CA -0.802 55.513 56.287 0.046 0.000 0.834 98 K CB 2.026 34.243 32.500 -0.470 0.000 1.365 98 K HN 0.479 nan 8.250 nan 0.000 0.437 99 T N -0.162 114.332 114.554 -0.101 0.000 2.933 99 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 99 T C -0.440 174.167 174.700 -0.155 0.000 1.092 99 T CA -0.161 61.744 62.100 -0.325 0.000 1.008 99 T CB 1.296 69.717 68.868 -0.746 0.000 1.102 99 T HN 0.863 nan 8.240 nan 0.000 0.469 100 T N -0.264 114.189 114.554 -0.168 0.000 3.111 100 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 100 T C 0.152 174.793 174.700 -0.099 0.000 0.983 100 T CA -0.014 62.054 62.100 -0.053 0.000 0.900 100 T CB 0.056 68.925 68.868 0.001 0.000 1.132 100 T HN 0.614 nan 8.240 nan 0.000 0.531 101 D N 0.547 120.849 120.400 -0.164 0.000 2.895 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.350 101 D C 0.020 176.306 176.300 -0.023 0.000 1.389 101 D CA -0.599 53.348 54.000 -0.089 0.000 0.812 101 D CB -0.910 39.840 40.800 -0.083 0.000 1.164 101 D HN 0.263 nan 8.370 nan 0.000 0.455 102 H N 1.206 120.179 119.070 -0.163 0.000 2.765 102 H HA -0.250 4.306 4.556 -0.000 0.000 0.332 102 H C -0.250 175.132 175.328 0.090 0.000 1.180 102 H CA 0.762 56.767 56.048 -0.072 0.000 1.142 102 H CB -1.842 27.972 29.762 0.086 0.000 1.576 102 H HN 0.422 nan 8.280 nan 0.000 0.420 103 Y N -2.012 118.255 120.300 -0.054 0.000 4.047 103 Y HA -0.407 4.143 4.550 -0.000 0.000 0.213 103 Y C 1.868 177.654 175.900 -0.189 0.000 1.112 103 Y CA 1.515 59.507 58.100 -0.180 0.000 1.644 103 Y CB -2.071 36.550 38.460 0.269 0.000 1.519 103 Y HN 0.558 nan 8.280 nan 0.000 0.624 104 Q N 0.026 119.789 119.800 -0.062 0.000 2.137 104 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 104 Q C 0.882 176.826 176.000 -0.093 0.000 0.960 104 Q CA 1.605 57.403 55.803 -0.008 0.000 0.847 104 Q CB 0.216 28.964 28.738 0.018 0.000 0.915 104 Q HN 0.654 nan 8.270 nan 0.000 0.448 105 T N -1.722 112.629 114.554 -0.338 0.000 2.903 105 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 105 T C -0.879 173.430 174.700 -0.651 0.000 1.093 105 T CA -0.775 61.167 62.100 -0.263 0.000 1.002 105 T CB 1.327 70.122 68.868 -0.122 0.000 1.127 105 T HN -0.050 nan 8.240 nan 0.000 0.488 106 F N 0.112 120.078 119.950 0.027 0.000 2.565 106 F HA 0.638 5.165 4.527 -0.000 0.000 0.313 106 F C 0.241 176.102 175.800 0.102 0.000 1.091 106 F CA -0.781 57.260 58.000 0.069 0.000 0.915 106 F CB 2.803 41.859 39.000 0.092 0.000 1.208 106 F HN 0.570 nan 8.300 nan 0.000 0.453 107 T N 2.034 116.717 114.554 0.215 0.000 2.809 107 T HA 0.265 4.615 4.350 -0.000 0.000 0.284 107 T C -0.581 173.993 174.700 -0.211 0.000 0.992 107 T CA -0.930 61.175 62.100 0.010 0.000 0.957 107 T CB 1.325 70.135 68.868 -0.096 0.000 0.942 107 T HN 0.535 nan 8.240 nan 0.000 0.439 108 K N 3.621 123.717 120.400 -0.507 0.000 2.368 108 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 108 K C 0.823 177.178 176.600 -0.408 0.000 1.035 108 K CA -0.176 55.523 56.287 -0.979 0.000 0.973 108 K CB 0.190 32.187 32.500 -0.837 0.000 0.957 108 K HN 0.744 nan 8.250 nan 0.000 0.474 109 I N -0.102 120.312 120.570 -0.259 0.000 4.403 109 I HA 0.320 4.490 4.170 -0.000 0.000 0.331 109 I C -0.036 176.062 176.117 -0.031 0.000 1.327 109 I CA -0.718 60.519 61.300 -0.105 0.000 1.175 109 I CB 0.397 38.356 38.000 -0.068 0.000 1.165 109 I HN 0.337 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.496 120.500 -0.007 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.135 56.100 0.058 0.000 0.921 110 R CB 0.000 30.368 30.300 0.113 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535