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 2dcl_1_B DATA FIRST_RESID 2 DATA SEQUENCE VEVEHWNTLR LRIYIGENDK WEGRPLYKVI VEKLREMGIA GATVYRGIYG DATA SEQUENCE FGKKXXXXXX XXXXXSTDLP IIVEVVDRGH NIEKVVNVIK PMIKDGMITV DATA SEQUENCE EPTIVLWVG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.044 176.094 -0.083 0.000 1.182 2 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 2 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 3 E N 3.184 123.308 120.200 -0.126 0.000 2.299 3 E HA 0.456 4.803 4.350 -0.005 0.000 0.272 3 E C -0.422 176.079 176.600 -0.165 0.000 1.043 3 E CA 0.429 56.731 56.400 -0.162 0.000 0.895 3 E CB 1.471 31.016 29.700 -0.258 0.000 1.011 3 E HN 0.866 nan 8.360 nan 0.000 0.432 4 V N 0.367 120.223 119.914 -0.097 0.000 2.808 4 V HA 0.221 4.338 4.120 -0.005 0.000 0.308 4 V C 0.679 176.757 176.094 -0.027 0.000 1.099 4 V CA -0.969 61.305 62.300 -0.044 0.000 0.920 4 V CB 1.982 33.825 31.823 0.033 0.000 1.014 4 V HN 0.585 nan 8.190 nan 0.000 0.425 5 E N 1.766 121.979 120.200 0.021 0.000 2.038 5 E HA -0.024 4.323 4.350 -0.005 0.000 0.195 5 E C 0.068 176.571 176.600 -0.162 0.000 1.000 5 E CA 1.990 58.412 56.400 0.037 0.000 0.803 5 E CB -0.078 29.748 29.700 0.210 0.000 0.750 5 E HN 0.937 nan 8.360 nan 0.000 0.448 6 H N -2.961 116.124 119.070 0.025 0.000 3.037 6 H HA 0.127 4.680 4.556 -0.005 0.000 0.355 6 H C -0.094 175.253 175.328 0.031 0.000 1.263 6 H CA -0.615 55.399 56.048 -0.058 0.000 1.129 6 H CB 0.898 30.572 29.762 -0.147 0.000 1.861 6 H HN 0.084 nan 8.280 nan 0.000 0.546 7 W N 0.637 122.013 121.300 0.127 0.000 3.008 7 W HA 0.306 4.964 4.660 -0.004 0.000 0.355 7 W C -0.212 176.351 176.519 0.073 0.000 1.095 7 W CA -0.066 57.321 57.345 0.070 0.000 1.738 7 W CB 0.300 29.778 29.460 0.031 0.000 1.091 7 W HN 0.391 nan 8.180 nan 0.000 0.574 8 N N 1.680 120.268 118.700 -0.187 0.000 2.480 8 N HA 0.108 4.845 4.740 -0.005 0.000 0.281 8 N C -0.795 174.655 175.510 -0.100 0.000 1.381 8 N CA 0.256 53.213 53.050 -0.156 0.000 0.903 8 N CB 0.278 38.521 38.487 -0.407 0.000 1.274 8 N HN -0.264 nan 8.380 nan 0.000 0.505 9 T N 0.459 114.998 114.554 -0.025 0.000 2.910 9 T HA 0.454 4.801 4.350 -0.005 0.000 0.293 9 T C 0.040 174.739 174.700 -0.001 0.000 1.015 9 T CA -0.074 62.009 62.100 -0.028 0.000 1.094 9 T CB 1.089 69.965 68.868 0.015 0.000 0.968 9 T HN 0.071 nan 8.240 nan 0.000 0.521 10 L N 1.963 123.178 121.223 -0.013 0.000 2.370 10 L HA 0.594 4.932 4.340 -0.005 0.000 0.266 10 L C 0.056 176.928 176.870 0.004 0.000 1.002 10 L CA -1.012 53.829 54.840 0.001 0.000 0.818 10 L CB 2.226 44.281 42.059 -0.007 0.000 1.325 10 L HN 0.457 nan 8.230 nan 0.000 0.418 11 R N 2.603 123.113 120.500 0.016 0.000 2.215 11 R HA 0.542 4.879 4.340 -0.005 0.000 0.336 11 R C -1.427 174.885 176.300 0.019 0.000 0.996 11 R CA -0.631 55.481 56.100 0.020 0.000 0.847 11 R CB 1.089 31.407 30.300 0.031 0.000 1.127 11 R HN 0.494 nan 8.270 nan 0.000 0.465 12 L N 4.186 125.414 121.223 0.009 0.000 2.295 12 L HA 0.510 4.847 4.340 -0.005 0.000 0.285 12 L C -0.810 176.064 176.870 0.007 0.000 1.035 12 L CA -0.139 54.706 54.840 0.009 0.000 0.806 12 L CB 1.224 43.278 42.059 -0.009 0.000 1.214 12 L HN 0.633 nan 8.230 nan 0.000 0.426 13 R N 5.549 126.067 120.500 0.030 0.000 2.513 13 R HA 0.602 4.939 4.340 -0.005 0.000 0.301 13 R C -1.346 174.964 176.300 0.016 0.000 0.968 13 R CA -0.581 55.507 56.100 -0.020 0.000 0.872 13 R CB 1.625 31.933 30.300 0.014 0.000 1.177 13 R HN 0.626 nan 8.270 nan 0.000 0.444 14 I N 3.974 124.485 120.570 -0.098 0.000 2.354 14 I HA 0.276 4.443 4.170 -0.005 0.000 0.286 14 I C -0.959 175.104 176.117 -0.090 0.000 1.007 14 I CA -0.716 60.575 61.300 -0.015 0.000 1.167 14 I CB 0.877 38.860 38.000 -0.029 0.000 1.320 14 I HN 0.415 nan 8.210 nan 0.000 0.458 15 Y N 7.431 127.716 120.300 -0.024 0.000 2.353 15 Y HA 0.664 5.212 4.550 -0.004 0.000 0.340 15 Y C 0.332 176.215 175.900 -0.027 0.000 0.972 15 Y CA -0.843 57.237 58.100 -0.033 0.000 1.157 15 Y CB 0.879 39.307 38.460 -0.055 0.000 1.157 15 Y HN 0.381 nan 8.280 nan 0.000 0.495 16 I N -0.776 119.852 120.570 0.096 0.000 3.279 16 I HA 0.953 5.120 4.170 -0.005 0.000 0.315 16 I C 0.173 176.323 176.117 0.055 0.000 1.187 16 I CA -1.605 59.740 61.300 0.074 0.000 0.953 16 I CB 1.978 40.023 38.000 0.075 0.000 1.279 16 I HN 0.593 nan 8.210 nan 0.000 0.465 17 G N 0.356 109.192 108.800 0.061 0.000 2.448 17 G HA2 0.253 4.210 3.960 -0.005 0.000 0.285 17 G HA3 0.253 4.210 3.960 -0.005 0.000 0.285 17 G C 0.202 175.152 174.900 0.084 0.000 1.176 17 G CA -0.331 44.800 45.100 0.052 0.000 0.852 17 G HN 0.929 nan 8.290 nan 0.000 0.530 18 E N 0.500 120.742 120.200 0.069 0.000 2.268 18 E HA -0.112 4.235 4.350 -0.005 0.000 0.195 18 E C 1.282 177.986 176.600 0.173 0.000 0.995 18 E CA 0.736 57.212 56.400 0.126 0.000 0.836 18 E CB 0.137 29.881 29.700 0.072 0.000 0.763 18 E HN 0.486 nan 8.360 nan 0.000 0.491 19 N N 1.150 119.917 118.700 0.113 0.000 2.353 19 N HA -0.021 4.717 4.740 -0.005 0.000 0.185 19 N C -0.554 175.012 175.510 0.093 0.000 1.098 19 N CA 0.196 53.304 53.050 0.096 0.000 0.872 19 N CB 0.161 38.690 38.487 0.070 0.000 0.970 19 N HN 0.108 nan 8.380 nan 0.000 0.467 20 D N 1.741 122.206 120.400 0.107 0.000 2.506 20 D HA 0.067 4.704 4.640 -0.005 0.000 0.234 20 D C 0.345 176.715 176.300 0.117 0.000 1.143 20 D CA 1.038 55.103 54.000 0.108 0.000 0.871 20 D CB 0.933 41.802 40.800 0.115 0.000 1.190 20 D HN 0.009 nan 8.370 nan 0.000 0.459 21 K N 0.774 121.248 120.400 0.123 0.000 2.443 21 K HA 0.503 4.820 4.320 -0.005 0.000 0.251 21 K C -1.038 175.699 176.600 0.228 0.000 0.972 21 K CA -1.020 55.344 56.287 0.129 0.000 0.833 21 K CB 2.785 35.323 32.500 0.063 0.000 1.317 21 K HN 0.458 nan 8.250 nan 0.000 0.441 22 W N 2.771 124.061 121.300 -0.017 0.000 2.687 22 W HA 0.153 4.809 4.660 -0.008 0.000 0.328 22 W C -0.931 175.575 176.519 -0.022 0.000 1.012 22 W CA -0.293 57.042 57.345 -0.017 0.000 1.262 22 W CB 1.063 30.512 29.460 -0.019 0.000 1.331 22 W HN 0.866 nan 8.180 nan 0.000 0.433 23 E N 3.297 123.196 120.200 -0.502 0.000 2.440 23 E HA -0.247 4.100 4.350 -0.005 0.000 0.246 23 E C 1.100 177.613 176.600 -0.146 0.000 1.165 23 E CA 1.160 57.342 56.400 -0.363 0.000 0.726 23 E CB -1.252 28.220 29.700 -0.380 0.000 1.271 23 E HN 1.000 nan 8.360 nan 0.000 0.397 24 G N -0.434 108.309 108.800 -0.095 0.000 2.267 24 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.257 24 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.257 24 G C 0.367 175.256 174.900 -0.017 0.000 0.998 24 G CA 0.604 45.676 45.100 -0.046 0.000 0.620 24 G HN 0.291 nan 8.290 nan 0.000 0.529 25 R N 0.728 121.231 120.500 0.004 0.000 2.573 25 R HA 0.475 4.812 4.340 -0.005 0.000 0.272 25 R C -2.719 173.583 176.300 0.004 0.000 1.009 25 R CA -2.015 54.085 56.100 -0.000 0.000 1.059 25 R CB 0.857 31.162 30.300 0.008 0.000 1.112 25 R HN 0.020 nan 8.270 nan 0.000 0.517 26 P HA -0.071 nan 4.420 nan 0.000 0.266 26 P C 0.523 177.754 177.300 -0.114 0.000 1.215 26 P CA 0.074 63.104 63.100 -0.117 0.000 0.763 26 P CB 0.446 31.955 31.700 -0.318 0.000 0.806 27 L N 5.863 127.105 121.223 0.033 0.000 2.081 27 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 27 L C 1.962 178.846 176.870 0.024 0.000 1.080 27 L CA 2.016 56.898 54.840 0.070 0.000 0.754 27 L CB -1.497 40.634 42.059 0.120 0.000 0.893 27 L HN 0.460 nan 8.230 nan 0.000 0.433 28 Y N -1.296 119.007 120.300 0.006 0.000 2.293 28 Y HA -0.062 4.485 4.550 -0.004 0.000 0.291 28 Y C 2.184 178.070 175.900 -0.023 0.000 1.137 28 Y CA 1.263 59.351 58.100 -0.020 0.000 1.202 28 Y CB -0.936 37.512 38.460 -0.019 0.000 0.990 28 Y HN 0.092 nan 8.280 nan 0.000 0.537 29 K N 0.690 120.751 120.400 -0.565 0.000 2.057 29 K HA -0.073 4.244 4.320 -0.005 0.000 0.206 29 K C 2.057 178.572 176.600 -0.142 0.000 1.050 29 K CA 1.550 57.618 56.287 -0.365 0.000 0.935 29 K CB -0.359 31.862 32.500 -0.464 0.000 0.715 29 K HN 0.257 nan 8.250 nan 0.000 0.439 30 V N 2.060 121.907 119.914 -0.111 0.000 2.343 30 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 30 V C 2.222 178.273 176.094 -0.073 0.000 1.051 30 V CA 1.630 63.897 62.300 -0.054 0.000 1.036 30 V CB -0.465 31.352 31.823 -0.009 0.000 0.654 30 V HN 0.280 nan 8.190 nan 0.000 0.451 31 I N -0.246 120.279 120.570 -0.076 0.000 2.163 31 I HA -0.223 3.944 4.170 -0.005 0.000 0.243 31 I C 2.393 178.483 176.117 -0.045 0.000 1.085 31 I CA 1.433 62.689 61.300 -0.074 0.000 1.347 31 I CB -0.417 37.555 38.000 -0.047 0.000 1.044 31 I HN 0.156 nan 8.210 nan 0.000 0.408 32 V N 0.479 120.384 119.914 -0.014 0.000 2.490 32 V HA -0.262 3.855 4.120 -0.005 0.000 0.250 32 V C 2.400 178.479 176.094 -0.025 0.000 1.061 32 V CA 1.693 63.988 62.300 -0.009 0.000 1.064 32 V CB -0.577 31.263 31.823 0.028 0.000 0.670 32 V HN 0.434 nan 8.190 nan 0.000 0.461 33 E N -0.300 119.881 120.200 -0.033 0.000 2.072 33 E HA -0.199 4.148 4.350 -0.005 0.000 0.191 33 E C 2.367 178.948 176.600 -0.032 0.000 0.985 33 E CA 0.883 57.264 56.400 -0.031 0.000 0.801 33 E CB 0.026 29.707 29.700 -0.031 0.000 0.750 33 E HN 0.371 nan 8.360 nan 0.000 0.452 34 K N 0.539 120.914 120.400 -0.042 0.000 2.026 34 K HA -0.115 4.202 4.320 -0.005 0.000 0.208 34 K C 2.278 178.852 176.600 -0.042 0.000 1.048 34 K CA 0.719 56.978 56.287 -0.045 0.000 0.929 34 K CB -0.341 32.118 32.500 -0.069 0.000 0.713 34 K HN 0.214 nan 8.250 nan 0.000 0.439 35 L N 0.146 121.343 121.223 -0.044 0.000 2.079 35 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 35 L C 2.724 179.574 176.870 -0.034 0.000 1.081 35 L CA 1.280 56.095 54.840 -0.041 0.000 0.752 35 L CB -0.415 41.619 42.059 -0.041 0.000 0.896 35 L HN 0.177 nan 8.230 nan 0.000 0.433 36 R N 0.520 121.001 120.500 -0.030 0.000 2.066 36 R HA -0.184 4.153 4.340 -0.005 0.000 0.232 36 R C 2.114 178.401 176.300 -0.023 0.000 1.131 36 R CA 1.738 57.822 56.100 -0.026 0.000 0.955 36 R CB -0.095 30.192 30.300 -0.023 0.000 0.851 36 R HN 0.530 nan 8.270 nan 0.000 0.432 37 E N -0.470 119.716 120.200 -0.022 0.000 2.502 37 E HA -0.101 4.246 4.350 -0.005 0.000 0.194 37 E C 1.328 177.916 176.600 -0.020 0.000 1.062 37 E CA 0.462 56.851 56.400 -0.018 0.000 0.867 37 E CB 0.158 29.848 29.700 -0.016 0.000 0.888 37 E HN 0.349 nan 8.360 nan 0.000 0.510 38 M N 0.050 119.636 119.600 -0.024 0.000 2.414 38 M HA 0.189 4.666 4.480 -0.005 0.000 0.251 38 M C 0.934 177.221 176.300 -0.023 0.000 1.116 38 M CA 0.722 56.007 55.300 -0.026 0.000 1.056 38 M CB 0.884 33.463 32.600 -0.034 0.000 1.388 38 M HN 0.385 nan 8.290 nan 0.000 0.487 39 G N 2.219 111.006 108.800 -0.022 0.000 2.182 39 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.248 39 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.248 39 G C -0.252 174.633 174.900 -0.024 0.000 1.042 39 G CA -0.320 44.768 45.100 -0.020 0.000 0.775 39 G HN 0.313 nan 8.290 nan 0.000 0.501 40 I N 0.652 121.204 120.570 -0.029 0.000 2.638 40 I HA 0.538 4.706 4.170 -0.005 0.000 0.286 40 I C 1.961 178.059 176.117 -0.032 0.000 1.088 40 I CA 0.576 61.856 61.300 -0.034 0.000 1.397 40 I CB 0.987 38.963 38.000 -0.039 0.000 1.414 40 I HN 0.357 nan 8.210 nan 0.000 0.566 41 A N 4.152 126.951 122.820 -0.035 0.000 1.896 41 A HA 0.102 4.419 4.320 -0.005 0.000 0.220 41 A C 1.161 178.729 177.584 -0.026 0.000 1.206 41 A CA 2.118 54.138 52.037 -0.029 0.000 0.647 41 A CB -0.991 17.990 19.000 -0.031 0.000 0.828 41 A HN 1.018 nan 8.150 nan 0.000 0.455 42 G N -4.316 104.466 108.800 -0.030 0.000 2.340 42 G HA2 0.662 4.619 3.960 -0.005 0.000 0.299 42 G HA3 0.662 4.619 3.960 -0.005 0.000 0.299 42 G C -1.136 173.739 174.900 -0.041 0.000 1.291 42 G CA 0.025 45.104 45.100 -0.034 0.000 0.841 42 G HN 1.711 nan 8.290 nan 0.000 0.500 43 A N -1.210 121.578 122.820 -0.054 0.000 2.599 43 A HA 0.869 5.186 4.320 -0.005 0.000 0.294 43 A C -0.790 176.725 177.584 -0.115 0.000 1.055 43 A CA -0.095 51.899 52.037 -0.071 0.000 0.683 43 A CB 1.494 20.456 19.000 -0.063 0.000 1.278 43 A HN 1.376 nan 8.150 nan 0.000 0.412 44 T N 1.107 115.557 114.554 -0.173 0.000 2.848 44 T HA 0.591 4.939 4.350 -0.005 0.000 0.285 44 T C -0.834 173.586 174.700 -0.465 0.000 0.995 44 T CA -0.414 61.483 62.100 -0.337 0.000 0.970 44 T CB 1.447 70.064 68.868 -0.418 0.000 0.976 44 T HN 0.798 nan 8.240 nan 0.000 0.441 45 V N 4.076 123.713 119.914 -0.461 0.000 2.417 45 V HA 0.538 4.655 4.120 -0.005 0.000 0.291 45 V C -1.169 174.652 176.094 -0.455 0.000 1.024 45 V CA -0.870 61.206 62.300 -0.374 0.000 0.861 45 V CB 0.602 32.298 31.823 -0.212 0.000 0.985 45 V HN 0.814 nan 8.190 nan 0.000 0.436 46 Y N 2.835 123.041 120.300 -0.157 0.000 2.509 46 Y HA 0.693 5.241 4.550 -0.003 0.000 0.341 46 Y C 0.272 176.072 175.900 -0.167 0.000 1.038 46 Y CA -0.962 57.056 58.100 -0.136 0.000 1.089 46 Y CB 1.703 40.094 38.460 -0.116 0.000 1.241 46 Y HN 0.496 nan 8.280 nan 0.000 0.468 47 R N 1.289 121.814 120.500 0.041 0.000 2.360 47 R HA 0.582 4.919 4.340 -0.005 0.000 0.318 47 R C -0.041 176.265 176.300 0.010 0.000 0.950 47 R CA -0.499 55.583 56.100 -0.030 0.000 0.837 47 R CB 0.846 31.110 30.300 -0.060 0.000 1.165 47 R HN 0.963 nan 8.270 nan 0.000 0.458 48 G N 2.698 111.500 108.800 0.002 0.000 2.653 48 G HA2 0.191 4.148 3.960 -0.005 0.000 0.265 48 G HA3 0.191 4.148 3.960 -0.005 0.000 0.265 48 G C 0.908 175.833 174.900 0.042 0.000 1.237 48 G CA -0.544 44.569 45.100 0.021 0.000 0.946 48 G HN 0.780 nan 8.290 nan 0.000 0.522 49 I N -3.890 116.726 120.570 0.077 0.000 4.070 49 I HA 0.529 4.696 4.170 -0.005 0.000 0.328 49 I C -0.040 176.198 176.117 0.200 0.000 1.298 49 I CA -0.272 61.092 61.300 0.107 0.000 1.173 49 I CB 0.308 38.364 38.000 0.093 0.000 1.051 49 I HN 0.323 nan 8.210 nan 0.000 0.409 50 Y N 0.806 121.129 120.300 0.039 0.000 2.638 50 Y HA 0.661 5.208 4.550 -0.005 0.000 0.334 50 Y C -0.847 175.095 175.900 0.069 0.000 1.182 50 Y CA -0.621 57.514 58.100 0.057 0.000 1.102 50 Y CB 1.366 39.863 38.460 0.062 0.000 1.343 50 Y HN 0.106 nan 8.280 nan 0.000 0.463 51 G N 2.329 110.539 108.800 -0.984 0.000 2.576 51 G HA2 0.606 4.563 3.960 -0.005 0.000 0.290 51 G HA3 0.606 4.563 3.960 -0.005 0.000 0.290 51 G C -2.337 172.217 174.900 -0.576 0.000 1.442 51 G CA -0.282 44.478 45.100 -0.567 0.000 0.792 51 G HN 1.212 nan 8.290 nan 0.000 0.491 52 F N -0.942 118.807 119.950 -0.334 0.000 2.688 52 F HA 0.790 5.314 4.527 -0.005 0.000 0.308 52 F C -0.514 175.224 175.800 -0.104 0.000 1.117 52 F CA -0.798 57.086 58.000 -0.194 0.000 0.976 52 F CB 1.532 40.476 39.000 -0.094 0.000 1.291 52 F HN 1.045 nan 8.300 nan 0.000 0.439 53 G N 3.524 112.316 108.800 -0.012 0.000 2.723 53 G HA2 0.392 4.349 3.960 -0.005 0.000 0.295 53 G HA3 0.392 4.349 3.960 -0.005 0.000 0.295 53 G C -0.052 174.921 174.900 0.121 0.000 1.464 53 G CA -0.503 44.519 45.100 -0.130 0.000 1.012 53 G HN 1.128 nan 8.290 nan 0.000 0.522 54 K N 1.338 121.837 120.400 0.164 0.000 2.113 54 K HA -0.087 4.230 4.320 -0.005 0.000 0.208 54 K C 0.918 177.568 176.600 0.083 0.000 1.047 54 K CA 1.212 57.607 56.287 0.180 0.000 0.928 54 K CB 0.229 32.814 32.500 0.141 0.000 0.716 54 K HN 0.377 nan 8.250 nan 0.000 0.446 68 T N 1.633 116.234 114.554 0.079 0.000 3.129 68 T HA 0.191 4.538 4.350 -0.005 0.000 0.251 68 T C 0.042 174.775 174.700 0.055 0.000 1.117 68 T CA 0.558 62.696 62.100 0.064 0.000 1.034 68 T CB -0.254 68.646 68.868 0.052 0.000 0.968 68 T HN 0.510 nan 8.240 nan 0.000 0.526 69 D N 1.539 121.967 120.400 0.047 0.000 2.458 69 D HA 0.286 4.923 4.640 -0.005 0.000 0.258 69 D C -0.081 176.228 176.300 0.016 0.000 1.134 69 D CA -0.456 53.565 54.000 0.036 0.000 0.915 69 D CB -0.011 40.810 40.800 0.035 0.000 1.028 69 D HN 0.327 nan 8.370 nan 0.000 0.508 70 L N 3.028 124.265 121.223 0.023 0.000 2.506 70 L HA 0.190 4.527 4.340 -0.005 0.000 0.281 70 L C -1.802 175.059 176.870 -0.016 0.000 1.228 70 L CA -1.261 53.583 54.840 0.007 0.000 0.850 70 L CB 0.236 42.307 42.059 0.019 0.000 1.110 70 L HN 0.233 nan 8.230 nan 0.000 0.496 71 P HA 0.247 nan 4.420 nan 0.000 0.279 71 P C -0.754 176.516 177.300 -0.050 0.000 1.239 71 P CA -0.082 63.004 63.100 -0.024 0.000 0.789 71 P CB 0.847 32.540 31.700 -0.011 0.000 0.933 72 I N 4.045 124.570 120.570 -0.075 0.000 2.465 72 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 72 I C -0.401 175.629 176.117 -0.145 0.000 1.014 72 I CA -0.748 60.452 61.300 -0.167 0.000 1.093 72 I CB 1.897 39.686 38.000 -0.353 0.000 1.267 72 I HN 0.176 nan 8.210 nan 0.000 0.431 73 I N 6.724 127.202 120.570 -0.152 0.000 2.418 73 I HA 0.315 4.482 4.170 -0.005 0.000 0.287 73 I C -0.145 175.893 176.117 -0.132 0.000 1.008 73 I CA -0.592 60.565 61.300 -0.238 0.000 1.104 73 I CB 1.823 39.613 38.000 -0.351 0.000 1.264 73 I HN 0.066 nan 8.210 nan 0.000 0.438 74 V N 5.774 125.596 119.914 -0.153 0.000 2.370 74 V HA 0.412 4.529 4.120 -0.005 0.000 0.279 74 V C 0.030 176.070 176.094 -0.090 0.000 1.029 74 V CA -0.615 61.623 62.300 -0.103 0.000 0.870 74 V CB 1.376 33.163 31.823 -0.061 0.000 0.984 74 V HN 0.765 nan 8.190 nan 0.000 0.451 75 E N 4.512 124.675 120.200 -0.061 0.000 2.187 75 E HA 0.688 5.036 4.350 -0.005 0.000 0.268 75 E C -1.323 175.260 176.600 -0.029 0.000 0.896 75 E CA -0.647 55.745 56.400 -0.014 0.000 0.766 75 E CB 2.178 31.941 29.700 0.104 0.000 1.142 75 E HN 0.597 nan 8.360 nan 0.000 0.408 76 V N 1.480 121.382 119.914 -0.020 0.000 2.623 76 V HA 0.573 4.690 4.120 -0.005 0.000 0.304 76 V C -0.951 175.135 176.094 -0.013 0.000 1.054 76 V CA -0.825 61.460 62.300 -0.024 0.000 0.882 76 V CB 1.484 33.286 31.823 -0.034 0.000 1.002 76 V HN 0.411 nan 8.190 nan 0.000 0.424 77 V N 4.893 124.801 119.914 -0.010 0.000 2.370 77 V HA 0.718 4.835 4.120 -0.005 0.000 0.283 77 V C -0.258 175.822 176.094 -0.023 0.000 1.023 77 V CA 0.234 62.531 62.300 -0.005 0.000 0.857 77 V CB 1.052 32.883 31.823 0.014 0.000 0.985 77 V HN 1.126 nan 8.190 nan 0.000 0.443 78 D N 2.706 123.082 120.400 -0.039 0.000 2.779 78 D HA 0.361 4.998 4.640 -0.005 0.000 0.331 78 D C -0.443 175.796 176.300 -0.102 0.000 1.331 78 D CA -0.822 53.135 54.000 -0.071 0.000 0.866 78 D CB 2.003 42.764 40.800 -0.065 0.000 1.409 78 D HN 0.354 nan 8.370 nan 0.000 0.486 79 R N -0.573 119.834 120.500 -0.155 0.000 2.738 79 R HA 0.376 4.713 4.340 -0.005 0.000 0.268 79 R C 1.479 177.723 176.300 -0.094 0.000 1.062 79 R CA 0.456 56.445 56.100 -0.184 0.000 1.158 79 R CB 0.197 30.357 30.300 -0.235 0.000 1.046 79 R HN 0.473 nan 8.270 nan 0.000 0.493 80 G N 0.480 109.234 108.800 -0.078 0.000 2.491 80 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.218 80 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.218 80 G C 1.212 176.111 174.900 -0.002 0.000 1.180 80 G CA 1.127 46.208 45.100 -0.032 0.000 0.774 80 G HN 0.738 nan 8.290 nan 0.000 0.562 81 H N 1.019 120.043 119.070 -0.077 0.000 2.319 81 H HA -0.060 4.493 4.556 -0.005 0.000 0.299 81 H C 2.694 177.988 175.328 -0.058 0.000 1.092 81 H CA 2.009 58.021 56.048 -0.060 0.000 1.302 81 H CB -0.223 29.502 29.762 -0.061 0.000 1.373 81 H HN 0.325 nan 8.280 nan 0.000 0.497 82 N N -0.181 118.518 118.700 -0.003 0.000 2.069 82 N HA -0.137 4.600 4.740 -0.005 0.000 0.191 82 N C 1.721 177.179 175.510 -0.087 0.000 1.031 82 N CA 1.449 54.467 53.050 -0.052 0.000 0.852 82 N CB -0.174 38.287 38.487 -0.044 0.000 1.018 82 N HN 0.308 nan 8.380 nan 0.000 0.423 83 I N 1.126 121.651 120.570 -0.075 0.000 2.361 83 I HA -0.171 3.996 4.170 -0.005 0.000 0.251 83 I C 2.214 178.277 176.117 -0.089 0.000 1.133 83 I CA 1.048 62.306 61.300 -0.070 0.000 1.413 83 I CB -1.076 36.894 38.000 -0.050 0.000 1.073 83 I HN 0.389 nan 8.210 nan 0.000 0.424 84 E N 1.469 121.593 120.200 -0.127 0.000 2.072 84 E HA -0.219 4.128 4.350 -0.005 0.000 0.191 84 E C 2.094 178.595 176.600 -0.164 0.000 0.985 84 E CA 1.072 57.383 56.400 -0.149 0.000 0.801 84 E CB 0.174 29.749 29.700 -0.208 0.000 0.750 84 E HN 0.425 nan 8.360 nan 0.000 0.452 85 K N 0.187 120.466 120.400 -0.202 0.000 1.991 85 K HA -0.151 4.166 4.320 -0.005 0.000 0.212 85 K C 2.221 178.757 176.600 -0.107 0.000 1.049 85 K CA 1.694 57.886 56.287 -0.159 0.000 0.932 85 K CB -0.246 32.170 32.500 -0.139 0.000 0.717 85 K HN 0.021 nan 8.250 nan 0.000 0.441 86 V N 1.333 121.190 119.914 -0.094 0.000 2.282 86 V HA -0.276 3.841 4.120 -0.005 0.000 0.249 86 V C 2.332 178.379 176.094 -0.078 0.000 1.057 86 V CA 1.817 64.069 62.300 -0.079 0.000 1.032 86 V CB -0.532 31.250 31.823 -0.069 0.000 0.645 86 V HN 0.127 nan 8.190 nan 0.000 0.447 87 V N 0.442 120.312 119.914 -0.074 0.000 2.343 87 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 87 V C 2.290 178.342 176.094 -0.069 0.000 1.051 87 V CA 2.207 64.468 62.300 -0.064 0.000 1.036 87 V CB -0.950 30.841 31.823 -0.054 0.000 0.654 87 V HN 0.560 nan 8.190 nan 0.000 0.451 88 N N 0.049 118.705 118.700 -0.074 0.000 2.223 88 N HA -0.110 4.627 4.740 -0.005 0.000 0.185 88 N C 1.656 177.123 175.510 -0.071 0.000 1.016 88 N CA 1.165 54.175 53.050 -0.067 0.000 0.863 88 N CB -0.296 38.148 38.487 -0.071 0.000 0.983 88 N HN 0.387 nan 8.380 nan 0.000 0.429 89 V N 0.990 120.854 119.914 -0.082 0.000 2.446 89 V HA 0.004 4.122 4.120 -0.005 0.000 0.244 89 V C 2.007 178.020 176.094 -0.134 0.000 1.039 89 V CA 0.919 63.163 62.300 -0.094 0.000 1.045 89 V CB -0.085 31.682 31.823 -0.093 0.000 0.681 89 V HN 0.193 nan 8.190 nan 0.000 0.459 90 I N -0.773 119.718 120.570 -0.132 0.000 2.876 90 I HA -0.085 4.082 4.170 -0.005 0.000 0.264 90 I C 2.352 178.377 176.117 -0.154 0.000 1.204 90 I CA 0.711 61.911 61.300 -0.166 0.000 1.485 90 I CB -0.346 37.577 38.000 -0.129 0.000 1.103 90 I HN 0.218 nan 8.210 nan 0.000 0.446 91 K N 1.385 121.722 120.400 -0.105 0.000 2.074 91 K HA -0.177 4.141 4.320 -0.005 0.000 0.209 91 K C -0.414 176.136 176.600 -0.083 0.000 1.048 91 K CA 1.908 58.150 56.287 -0.076 0.000 0.926 91 K CB -0.895 31.575 32.500 -0.050 0.000 0.713 91 K HN 0.234 nan 8.250 nan 0.000 0.444 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 0.972 178.184 177.300 -0.148 0.000 1.150 92 P CA 1.366 64.422 63.100 -0.074 0.000 0.832 92 P CB 0.079 31.747 31.700 -0.054 0.000 0.787 93 M N -1.572 117.781 119.600 -0.411 0.000 2.557 93 M HA -0.015 4.462 4.480 -0.005 0.000 0.259 93 M C 0.419 176.581 176.300 -0.230 0.000 1.086 93 M CA 1.024 55.888 55.300 -0.727 0.000 1.096 93 M CB -0.332 31.659 32.600 -1.014 0.000 1.424 93 M HN -0.123 nan 8.290 nan 0.000 0.488 94 I N 0.772 121.274 120.570 -0.113 0.000 2.359 94 I HA 0.147 4.314 4.170 -0.005 0.000 0.284 94 I C 0.586 176.716 176.117 0.022 0.000 1.018 94 I CA -0.441 60.846 61.300 -0.022 0.000 1.173 94 I CB 1.049 39.031 38.000 -0.030 0.000 1.326 94 I HN -0.075 nan 8.210 nan 0.000 0.462 95 K N 2.508 122.943 120.400 0.060 0.000 2.354 95 K HA 0.224 4.541 4.320 -0.005 0.000 0.194 95 K C -0.427 176.200 176.600 0.045 0.000 1.045 95 K CA 0.418 56.740 56.287 0.059 0.000 1.026 95 K CB 0.155 32.704 32.500 0.082 0.000 0.866 95 K HN 0.461 nan 8.250 nan 0.000 0.530 96 D N -0.445 119.983 120.400 0.046 0.000 2.478 96 D HA 0.530 5.167 4.640 -0.005 0.000 0.240 96 D C -0.345 175.977 176.300 0.036 0.000 1.364 96 D CA 0.097 54.119 54.000 0.037 0.000 0.987 96 D CB 1.308 42.133 40.800 0.043 0.000 1.328 96 D HN 0.174 nan 8.370 nan 0.000 0.584 97 G N 1.438 110.251 108.800 0.023 0.000 2.368 97 G HA2 0.426 4.383 3.960 -0.005 0.000 0.269 97 G HA3 0.426 4.383 3.960 -0.005 0.000 0.269 97 G C -1.498 173.409 174.900 0.012 0.000 1.291 97 G CA -0.223 44.895 45.100 0.031 0.000 0.903 97 G HN 0.632 nan 8.290 nan 0.000 0.483 98 M N -0.938 118.692 119.600 0.050 0.000 2.520 98 M HA 0.833 5.310 4.480 -0.005 0.000 0.280 98 M C -2.097 174.273 176.300 0.116 0.000 1.232 98 M CA -0.951 54.357 55.300 0.014 0.000 0.892 98 M CB 2.308 34.829 32.600 -0.131 0.000 1.728 98 M HN 0.493 nan 8.290 nan 0.000 0.475 99 I N 2.776 123.384 120.570 0.064 0.000 2.439 99 I HA 0.494 4.661 4.170 -0.005 0.000 0.285 99 I C -0.382 175.773 176.117 0.064 0.000 1.021 99 I CA -0.565 60.786 61.300 0.085 0.000 1.091 99 I CB 2.205 40.225 38.000 0.034 0.000 1.242 99 I HN 0.905 nan 8.210 nan 0.000 0.439 100 T N 2.990 117.611 114.554 0.112 0.000 2.932 100 T HA 0.816 5.163 4.350 -0.005 0.000 0.289 100 T C -0.836 173.901 174.700 0.062 0.000 1.039 100 T CA -0.897 61.247 62.100 0.073 0.000 1.024 100 T CB 2.497 71.418 68.868 0.088 0.000 1.090 100 T HN 0.330 nan 8.240 nan 0.000 0.496 101 V N 1.656 121.593 119.914 0.038 0.000 2.924 101 V HA 0.715 4.833 4.120 -0.005 0.000 0.300 101 V C -2.010 174.099 176.094 0.025 0.000 1.227 101 V CA -0.454 61.863 62.300 0.028 0.000 0.954 101 V CB 1.757 33.589 31.823 0.014 0.000 1.055 101 V HN 1.352 nan 8.190 nan 0.000 0.429 102 E N 5.914 126.130 120.200 0.027 0.000 2.412 102 E HA 0.620 4.967 4.350 -0.005 0.000 0.279 102 E C -3.292 173.327 176.600 0.031 0.000 0.984 102 E CA -2.120 54.296 56.400 0.027 0.000 0.788 102 E CB 2.015 31.731 29.700 0.027 0.000 1.277 102 E HN 0.392 nan 8.360 nan 0.000 0.455 103 P HA 0.306 nan 4.420 nan 0.000 0.272 103 P C -0.603 176.726 177.300 0.049 0.000 1.230 103 P CA 0.159 63.287 63.100 0.047 0.000 0.788 103 P CB 0.747 32.484 31.700 0.062 0.000 0.949 104 T N 0.709 115.297 114.554 0.056 0.000 2.840 104 T HA 0.556 4.903 4.350 -0.005 0.000 0.317 104 T C -1.567 173.177 174.700 0.074 0.000 1.401 104 T CA -0.574 61.561 62.100 0.058 0.000 1.028 104 T CB 0.469 69.365 68.868 0.048 0.000 1.317 104 T HN 0.101 nan 8.240 nan 0.000 0.495 105 I N 2.984 123.600 120.570 0.076 0.000 2.362 105 I HA 0.466 4.633 4.170 -0.005 0.000 0.289 105 I C -0.280 175.887 176.117 0.083 0.000 0.994 105 I CA -0.998 60.358 61.300 0.092 0.000 1.158 105 I CB 1.927 39.980 38.000 0.087 0.000 1.315 105 I HN 0.303 nan 8.210 nan 0.000 0.451 106 V N 7.360 127.332 119.914 0.098 0.000 2.406 106 V HA 0.210 4.327 4.120 -0.005 0.000 0.272 106 V C 0.936 177.089 176.094 0.098 0.000 1.043 106 V CA -0.171 62.192 62.300 0.104 0.000 0.915 106 V CB 1.373 33.269 31.823 0.122 0.000 0.988 106 V HN 0.687 nan 8.190 nan 0.000 0.466 107 L N 3.384 124.662 121.223 0.091 0.000 2.221 107 L HA 0.271 4.609 4.340 -0.005 0.000 0.202 107 L C 0.778 177.681 176.870 0.054 0.000 1.074 107 L CA 0.836 55.691 54.840 0.025 0.000 0.795 107 L CB 0.241 42.295 42.059 -0.008 0.000 0.960 107 L HN 0.498 nan 8.230 nan 0.000 0.458 108 W N -0.900 120.420 121.300 0.033 0.000 3.205 108 W HA 0.506 5.164 4.660 -0.003 0.000 0.336 108 W C -0.467 176.069 176.519 0.028 0.000 1.171 108 W CA -0.620 56.742 57.345 0.027 0.000 1.035 108 W CB 1.873 31.346 29.460 0.021 0.000 1.500 108 W HN -0.322 nan 8.180 nan 0.000 0.602 109 V N -1.388 118.723 119.914 0.328 0.000 3.784 109 V HA 0.904 5.021 4.120 -0.005 0.000 0.316 109 V C -0.503 175.406 176.094 -0.308 0.000 1.660 109 V CA -0.260 62.048 62.300 0.013 0.000 0.907 109 V CB 0.527 32.406 31.823 0.093 0.000 1.022 109 V HN 0.767 nan 8.190 nan 0.000 0.480 110 G N 0.000 108.651 108.800 -0.248 0.000 5.446 110 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 110 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 110 G CA 0.000 44.920 45.100 -0.300 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925