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 3cal_1_C DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPHEXXGY MLEcVcLGNG KGEWTcKPI 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.612 176.600 0.020 0.000 1.382 63 E CA 0.000 56.409 56.400 0.015 0.000 0.976 63 E CB 0.000 29.710 29.700 0.017 0.000 0.812 64 E N 1.165 121.381 120.200 0.027 0.000 2.414 64 E HA 0.213 4.564 4.350 0.001 0.000 0.263 64 E C -0.537 176.092 176.600 0.048 0.000 1.000 64 E CA 0.472 56.893 56.400 0.036 0.000 0.914 64 E CB 0.581 30.304 29.700 0.039 0.000 0.948 64 E HN 0.510 nan 8.360 nan 0.000 0.444 65 T N 0.657 115.245 114.554 0.057 0.000 2.896 65 T HA 0.542 4.892 4.350 0.001 0.000 0.297 65 T C -0.465 174.303 174.700 0.114 0.000 1.108 65 T CA -0.985 61.163 62.100 0.080 0.000 1.004 65 T CB 0.977 69.882 68.868 0.061 0.000 1.159 65 T HN 0.455 nan 8.240 nan 0.000 0.499 66 c N 1.712 120.409 118.600 0.161 0.000 2.365 66 c HA 0.810 5.380 4.570 0.001 0.000 0.349 66 c C -0.496 173.749 174.090 0.259 0.000 1.191 66 c CA -0.783 55.666 56.329 0.200 0.000 2.114 66 c CB 0.137 42.773 42.510 0.209 0.000 2.367 66 c HN 0.863 nan 8.230 nan 0.000 0.530 67 F N 2.490 122.499 119.950 0.097 0.000 2.467 67 F HA 0.433 4.961 4.527 0.002 0.000 0.336 67 F C -0.293 175.573 175.800 0.110 0.000 1.123 67 F CA -0.456 57.585 58.000 0.068 0.000 0.964 67 F CB 0.729 39.735 39.000 0.010 0.000 1.136 67 F HN 0.598 nan 8.300 nan 0.000 0.447 68 D N 6.165 126.095 120.400 -0.783 0.000 2.349 68 D HA 0.134 4.775 4.640 0.001 0.000 0.232 68 D C 0.531 176.288 176.300 -0.905 0.000 1.071 68 D CA -0.276 53.421 54.000 -0.504 0.000 0.832 68 D CB 1.556 42.310 40.800 -0.076 0.000 1.086 68 D HN 0.849 nan 8.370 nan 0.000 0.504 69 K N 2.841 122.901 120.400 -0.566 0.000 2.365 69 K HA -0.133 4.187 4.320 0.001 0.000 0.199 69 K C 0.722 177.078 176.600 -0.406 0.000 1.045 69 K CA 0.913 56.935 56.287 -0.442 0.000 0.962 69 K CB -0.024 32.310 32.500 -0.277 0.000 0.759 69 K HN 0.385 nan 8.250 nan 0.000 0.469 70 Y N 2.225 122.436 120.300 -0.148 0.000 2.231 70 Y HA -0.094 4.457 4.550 0.002 0.000 0.294 70 Y C 2.990 178.860 175.900 -0.049 0.000 1.120 70 Y CA 1.531 59.589 58.100 -0.071 0.000 1.141 70 Y CB -0.423 38.003 38.460 -0.057 0.000 1.022 70 Y HN 0.281 nan 8.280 nan 0.000 0.523 71 T N -3.577 111.038 114.554 0.102 0.000 3.043 71 T HA 0.203 4.554 4.350 0.001 0.000 0.263 71 T C 1.856 176.541 174.700 -0.025 0.000 1.094 71 T CA 0.684 62.823 62.100 0.066 0.000 1.127 71 T CB -0.500 68.441 68.868 0.121 0.000 0.905 71 T HN 0.533 nan 8.240 nan 0.000 0.490 72 G N 1.322 110.035 108.800 -0.145 0.000 2.153 72 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 72 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 72 G C -0.194 174.699 174.900 -0.012 0.000 0.994 72 G CA 0.195 45.258 45.100 -0.060 0.000 0.698 72 G HN 0.731 nan 8.290 nan 0.000 0.521 73 N N -0.275 118.300 118.700 -0.208 0.000 2.432 73 N HA 0.704 5.445 4.740 0.001 0.000 0.292 73 N C 0.169 175.426 175.510 -0.421 0.000 1.193 73 N CA -0.160 52.701 53.050 -0.314 0.000 0.878 73 N CB 1.256 39.413 38.487 -0.551 0.000 1.252 73 N HN 0.305 nan 8.380 nan 0.000 0.520 74 T N -1.634 112.668 114.554 -0.419 0.000 2.945 74 T HA 0.554 4.904 4.350 0.001 0.000 0.286 74 T C -1.145 173.125 174.700 -0.717 0.000 1.025 74 T CA -0.425 61.498 62.100 -0.294 0.000 1.039 74 T CB 0.627 69.469 68.868 -0.044 0.000 1.068 74 T HN 0.331 nan 8.240 nan 0.000 0.497 75 Y N -0.512 119.749 120.300 -0.064 0.000 2.553 75 Y HA 0.623 5.174 4.550 0.002 0.000 0.347 75 Y C 0.500 176.402 175.900 0.003 0.000 1.019 75 Y CA -1.485 56.578 58.100 -0.063 0.000 1.032 75 Y CB 1.742 40.136 38.460 -0.110 0.000 1.284 75 Y HN 0.465 nan 8.280 nan 0.000 0.466 76 R N 0.539 121.139 120.500 0.167 0.000 2.532 76 R HA 0.455 4.795 4.340 0.001 0.000 0.272 76 R C -0.821 175.556 176.300 0.129 0.000 1.032 76 R CA -1.039 55.130 56.100 0.115 0.000 1.089 76 R CB 1.355 31.701 30.300 0.077 0.000 1.098 76 R HN 0.476 nan 8.270 nan 0.000 0.526 77 V N 1.625 121.596 119.914 0.093 0.000 2.557 77 V HA 0.101 4.221 4.120 0.001 0.000 0.301 77 V C 1.551 177.691 176.094 0.077 0.000 1.026 77 V CA 1.942 64.291 62.300 0.082 0.000 1.137 77 V CB 0.483 32.343 31.823 0.061 0.000 0.917 77 V HN 1.114 nan 8.190 nan 0.000 0.484 78 G N 3.920 112.765 108.800 0.076 0.000 2.232 78 G HA2 -0.179 3.782 3.960 0.001 0.000 0.226 78 G HA3 -0.179 3.782 3.960 0.001 0.000 0.226 78 G C -0.058 174.888 174.900 0.076 0.000 0.996 78 G CA -0.028 45.110 45.100 0.063 0.000 0.626 78 G HN 0.664 nan 8.290 nan 0.000 0.509 79 D N 1.862 122.331 120.400 0.115 0.000 2.414 79 D HA 0.512 5.153 4.640 0.001 0.000 0.242 79 D C 0.964 177.341 176.300 0.127 0.000 1.129 79 D CA 1.255 55.344 54.000 0.148 0.000 0.885 79 D CB 1.228 42.178 40.800 0.249 0.000 1.198 79 D HN 0.509 nan 8.370 nan 0.000 0.437 80 T N -0.726 113.894 114.554 0.109 0.000 2.885 80 T HA 0.748 5.099 4.350 0.001 0.000 0.285 80 T C -0.564 174.198 174.700 0.103 0.000 1.019 80 T CA -0.868 61.249 62.100 0.030 0.000 1.010 80 T CB 1.164 70.024 68.868 -0.012 0.000 1.022 80 T HN 0.452 nan 8.240 nan 0.000 0.466 81 Y N -1.445 118.761 120.300 -0.157 0.000 2.713 81 Y HA 0.705 5.256 4.550 0.002 0.000 0.335 81 Y C -1.269 174.574 175.900 -0.094 0.000 1.222 81 Y CA -1.410 56.610 58.100 -0.133 0.000 1.061 81 Y CB 0.921 39.213 38.460 -0.280 0.000 1.314 81 Y HN 0.646 nan 8.280 nan 0.000 0.453 82 E N 2.028 122.274 120.200 0.076 0.000 2.197 82 E HA 0.370 4.721 4.350 0.001 0.000 0.281 82 E C -1.068 175.608 176.600 0.128 0.000 0.995 82 E CA -1.104 55.310 56.400 0.022 0.000 0.808 82 E CB 1.850 31.584 29.700 0.056 0.000 1.093 82 E HN 0.532 nan 8.360 nan 0.000 0.394 83 R N 4.316 124.845 120.500 0.048 0.000 2.387 83 R HA 0.360 4.701 4.340 0.001 0.000 0.314 83 R C -2.634 173.707 176.300 0.069 0.000 0.958 83 R CA -2.050 54.093 56.100 0.073 0.000 0.846 83 R CB 1.185 31.439 30.300 -0.078 0.000 1.147 83 R HN 0.233 nan 8.270 nan 0.000 0.447 84 P HA 0.261 nan 4.420 nan 0.000 0.292 84 P C -1.741 175.497 177.300 -0.105 0.000 1.326 84 P CA -0.359 62.764 63.100 0.037 0.000 0.787 84 P CB 1.141 32.881 31.700 0.067 0.000 0.903 85 K N 2.897 123.245 120.400 -0.087 0.000 2.557 85 K HA 0.280 4.601 4.320 0.001 0.000 0.257 85 K C -1.009 175.634 176.600 0.073 0.000 0.933 85 K CA -0.424 55.700 56.287 -0.271 0.000 0.820 85 K CB 1.096 32.950 32.500 -1.077 0.000 1.330 85 K HN 0.129 nan 8.250 nan 0.000 0.432 86 D N 2.562 122.991 120.400 0.048 0.000 2.708 86 D HA -0.153 4.488 4.640 0.001 0.000 0.236 86 D C -0.603 175.709 176.300 0.020 0.000 1.146 86 D CA 1.808 55.854 54.000 0.076 0.000 0.662 86 D CB -1.419 39.467 40.800 0.144 0.000 1.059 86 D HN 0.766 nan 8.370 nan 0.000 0.428 87 S N -2.596 113.103 115.700 -0.002 0.000 3.490 87 S HA -0.274 4.197 4.470 0.001 0.000 0.301 87 S C 0.481 174.997 174.600 -0.140 0.000 1.233 87 S CA 1.510 59.682 58.200 -0.048 0.000 0.914 87 S CB -0.846 62.329 63.200 -0.042 0.000 1.047 87 S HN 0.592 nan 8.310 nan 0.000 0.602 88 M N 0.072 119.560 119.600 -0.187 0.000 2.658 88 M HA 0.572 5.052 4.480 0.001 0.000 0.295 88 M C -0.536 175.667 176.300 -0.162 0.000 1.248 88 M CA -0.577 54.417 55.300 -0.510 0.000 0.843 88 M CB 1.897 33.834 32.600 -1.105 0.000 1.749 88 M HN 0.055 nan 8.290 nan 0.000 0.464 89 I N 1.367 121.919 120.570 -0.031 0.000 2.304 89 I HA 0.225 4.396 4.170 0.001 0.000 0.291 89 I C -1.389 174.709 176.117 -0.032 0.000 1.018 89 I CA -0.234 61.104 61.300 0.062 0.000 1.260 89 I CB 0.585 38.623 38.000 0.063 0.000 1.390 89 I HN 0.512 nan 8.210 nan 0.000 0.475 90 W N 4.986 126.215 121.300 -0.118 0.000 2.469 90 W HA 0.332 4.993 4.660 0.001 0.000 0.320 90 W C -0.103 176.302 176.519 -0.190 0.000 1.086 90 W CA -0.600 56.657 57.345 -0.147 0.000 1.211 90 W CB 0.635 29.969 29.460 -0.210 0.000 1.298 90 W HN 0.332 nan 8.180 nan 0.000 0.525 91 D N 2.777 123.191 120.400 0.023 0.000 2.339 91 D HA 0.225 4.866 4.640 0.001 0.000 0.241 91 D C -0.480 175.711 176.300 -0.181 0.000 1.183 91 D CA 0.113 54.053 54.000 -0.101 0.000 0.859 91 D CB 0.726 41.482 40.800 -0.072 0.000 1.067 91 D HN 0.166 nan 8.370 nan 0.000 0.484 92 c N 1.805 120.121 118.600 -0.474 0.000 2.391 92 c HA 0.625 5.196 4.570 0.001 0.000 0.339 92 c C 0.561 174.333 174.090 -0.530 0.000 1.205 92 c CA -0.495 55.468 56.329 -0.610 0.000 1.937 92 c CB 1.541 43.394 42.510 -1.094 0.000 2.341 92 c HN 0.486 nan 8.230 nan 0.000 0.516 93 T N 0.911 115.313 114.554 -0.252 0.000 2.848 93 T HA 0.260 4.610 4.350 0.001 0.000 0.285 93 T C -0.535 174.168 174.700 0.004 0.000 0.995 93 T CA -0.276 61.768 62.100 -0.092 0.000 0.970 93 T CB 1.111 69.951 68.868 -0.047 0.000 0.976 93 T HN 0.850 nan 8.240 nan 0.000 0.441 94 c N 6.145 124.797 118.600 0.085 0.000 2.416 94 c HA 0.330 4.901 4.570 0.001 0.000 0.355 94 c C 1.723 175.861 174.090 0.080 0.000 1.211 94 c CA -0.664 55.736 56.329 0.119 0.000 1.699 94 c CB -2.186 40.431 42.510 0.179 0.000 2.310 94 c HN 0.810 nan 8.230 nan 0.000 0.539 95 I N 4.854 125.461 120.570 0.063 0.000 2.400 95 I HA 0.197 4.367 4.170 0.001 0.000 0.248 95 I C 2.099 178.247 176.117 0.052 0.000 1.109 95 I CA 2.003 63.331 61.300 0.047 0.000 1.425 95 I CB -1.798 36.224 38.000 0.035 0.000 1.094 95 I HN 1.030 nan 8.210 nan 0.000 0.425 96 G N 0.909 109.745 108.800 0.060 0.000 4.315 96 G HA2 -0.261 3.700 3.960 0.001 0.000 0.280 96 G HA3 -0.261 3.700 3.960 0.001 0.000 0.280 96 G C 0.891 175.818 174.900 0.045 0.000 1.649 96 G CA 0.850 45.984 45.100 0.057 0.000 1.108 96 G HN 1.170 nan 8.290 nan 0.000 0.667 97 A N 0.118 122.959 122.820 0.037 0.000 2.798 97 A HA 0.358 4.679 4.320 0.001 0.000 0.282 97 A C 2.333 179.934 177.584 0.028 0.000 1.464 97 A CA 1.691 53.746 52.037 0.029 0.000 0.844 97 A CB -1.676 17.341 19.000 0.027 0.000 1.006 97 A HN 3.148 nan 8.150 nan 0.000 0.577 98 G N -2.334 106.483 108.800 0.030 0.000 2.166 98 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 98 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 98 G C 0.551 175.468 174.900 0.027 0.000 0.986 98 G CA 0.956 46.072 45.100 0.026 0.000 0.683 98 G HN 1.243 nan 8.290 nan 0.000 0.527 99 R N -0.807 119.714 120.500 0.034 0.000 2.549 99 R HA 0.334 4.675 4.340 0.001 0.000 0.399 99 R C 1.499 177.830 176.300 0.050 0.000 0.964 99 R CA 0.489 56.611 56.100 0.036 0.000 1.173 99 R CB 0.370 30.688 30.300 0.031 0.000 1.535 99 R HN 1.308 nan 8.270 nan 0.000 0.551 100 G N 2.562 111.398 108.800 0.060 0.000 2.258 100 G HA2 -0.365 3.596 3.960 0.001 0.000 0.274 100 G HA3 -0.365 3.596 3.960 0.001 0.000 0.274 100 G C 0.175 175.126 174.900 0.086 0.000 1.021 100 G CA 0.775 45.926 45.100 0.085 0.000 0.798 100 G HN 0.326 nan 8.290 nan 0.000 0.507 101 R N -0.375 120.165 120.500 0.067 0.000 2.491 101 R HA 0.566 4.906 4.340 0.001 0.000 0.283 101 R C 0.196 176.532 176.300 0.061 0.000 1.072 101 R CA -0.171 55.962 56.100 0.056 0.000 1.048 101 R CB 0.208 30.532 30.300 0.041 0.000 0.983 101 R HN 0.291 nan 8.270 nan 0.000 0.450 102 I N 2.441 123.041 120.570 0.050 0.000 2.466 102 I HA 0.167 4.338 4.170 0.001 0.000 0.289 102 I C -0.433 175.686 176.117 0.003 0.000 1.026 102 I CA -0.595 60.730 61.300 0.041 0.000 1.078 102 I CB 2.163 40.203 38.000 0.067 0.000 1.249 102 I HN 0.522 nan 8.210 nan 0.000 0.429 103 S N 5.139 120.832 115.700 -0.012 0.000 2.442 103 S HA 0.601 5.071 4.470 0.001 0.000 0.297 103 S C -0.794 173.779 174.600 -0.045 0.000 1.131 103 S CA -0.314 57.876 58.200 -0.017 0.000 1.092 103 S CB 0.548 63.748 63.200 -0.001 0.000 0.998 103 S HN 0.682 nan 8.310 nan 0.000 0.478 104 c N 2.887 121.478 118.600 -0.014 0.000 2.563 104 c HA 0.897 5.467 4.570 0.001 0.000 0.314 104 c C 0.180 174.421 174.090 0.253 0.000 1.199 104 c CA -0.621 55.734 56.329 0.044 0.000 1.564 104 c CB 1.347 43.825 42.510 -0.052 0.000 2.173 104 c HN 0.879 nan 8.230 nan 0.000 0.485 105 T N 1.192 115.907 114.554 0.270 0.000 2.916 105 T HA 0.548 4.899 4.350 0.001 0.000 0.305 105 T C 0.185 174.862 174.700 -0.039 0.000 1.119 105 T CA -0.494 61.718 62.100 0.187 0.000 1.008 105 T CB 0.851 69.754 68.868 0.059 0.000 1.129 105 T HN 0.680 nan 8.240 nan 0.000 0.480 106 I N 1.631 121.987 120.570 -0.356 0.000 3.928 106 I HA 0.495 4.666 4.170 0.001 0.000 0.335 106 I C 1.835 177.850 176.117 -0.170 0.000 1.325 106 I CA -0.233 60.810 61.300 -0.428 0.000 1.107 106 I CB -0.040 37.466 38.000 -0.824 0.000 1.014 106 I HN 0.519 nan 8.210 nan 0.000 0.400 107 A N 2.078 124.837 122.820 -0.102 0.000 2.067 107 A HA -0.077 4.243 4.320 0.001 0.000 0.219 107 A C 1.447 179.015 177.584 -0.026 0.000 1.158 107 A CA 1.467 53.477 52.037 -0.045 0.000 0.661 107 A CB -0.863 18.124 19.000 -0.022 0.000 0.801 107 A HN 0.658 nan 8.150 nan 0.000 0.452 108 N N -1.050 117.629 118.700 -0.035 0.000 2.238 108 N HA 0.234 4.975 4.740 0.001 0.000 0.222 108 N C -0.018 175.472 175.510 -0.033 0.000 1.133 108 N CA -0.064 52.972 53.050 -0.022 0.000 0.854 108 N CB 0.580 39.055 38.487 -0.021 0.000 1.041 108 N HN 0.318 nan 8.380 nan 0.000 0.510 109 R N -0.457 120.008 120.500 -0.058 0.000 2.836 109 R HA 0.594 4.934 4.340 0.001 0.000 0.269 109 R C -1.346 174.875 176.300 -0.131 0.000 1.010 109 R CA -0.712 55.310 56.100 -0.130 0.000 0.930 109 R CB 1.705 31.872 30.300 -0.222 0.000 1.218 109 R HN 0.033 nan 8.270 nan 0.000 0.473 110 c N 0.843 119.318 118.600 -0.209 0.000 2.417 110 c HA 0.490 5.061 4.570 0.001 0.000 0.324 110 c C -0.792 173.029 174.090 -0.448 0.000 1.240 110 c CA -0.811 55.478 56.329 -0.067 0.000 1.632 110 c CB 0.598 43.231 42.510 0.205 0.000 2.241 110 c HN 0.769 nan 8.230 nan 0.000 0.499 111 H N 1.235 120.279 119.070 -0.043 0.000 2.800 111 H HA 0.549 5.106 4.556 0.001 0.000 0.322 111 H C -0.352 174.845 175.328 -0.218 0.000 0.979 111 H CA 0.030 55.977 56.048 -0.168 0.000 1.277 111 H CB 1.027 30.703 29.762 -0.144 0.000 1.484 111 H HN 0.594 nan 8.280 nan 0.000 0.512 112 E N 2.222 122.246 120.200 -0.293 0.000 2.290 112 E HA 0.348 4.698 4.350 0.001 0.000 0.274 112 E C 0.396 176.866 176.600 -0.217 0.000 0.889 112 E CA -0.163 55.978 56.400 -0.431 0.000 0.760 112 E CB 1.641 30.758 29.700 -0.971 0.000 1.206 112 E HN 0.915 nan 8.360 nan 0.000 0.419 113 G N 2.680 111.409 108.800 -0.118 0.000 2.203 113 G HA2 -0.274 3.686 3.960 0.001 0.000 0.263 113 G HA3 -0.274 3.686 3.960 0.001 0.000 0.263 113 G C 0.948 175.808 174.900 -0.066 0.000 1.012 113 G CA 0.996 46.063 45.100 -0.055 0.000 0.749 113 G HN 1.507 nan 8.290 nan 0.000 0.512 114 G N -2.409 106.347 108.800 -0.073 0.000 2.179 114 G HA2 -0.206 3.755 3.960 0.001 0.000 0.260 114 G HA3 -0.206 3.755 3.960 0.001 0.000 0.260 114 G C 0.310 175.128 174.900 -0.136 0.000 0.977 114 G CA 1.242 46.296 45.100 -0.077 0.000 0.641 114 G HN 1.129 nan 8.290 nan 0.000 0.533 115 Q N -0.065 119.596 119.800 -0.233 0.000 2.241 115 Q HA 0.713 5.053 4.340 0.001 0.000 0.262 115 Q C -0.278 175.349 176.000 -0.621 0.000 1.014 115 Q CA -0.384 55.143 55.803 -0.460 0.000 0.885 115 Q CB 1.761 30.110 28.738 -0.649 0.000 1.311 115 Q HN 0.254 nan 8.270 nan 0.000 0.461 116 S N 0.453 115.681 115.700 -0.787 0.000 2.454 116 S HA 0.685 5.156 4.470 0.001 0.000 0.306 116 S C -1.548 172.374 174.600 -1.131 0.000 1.100 116 S CA -0.334 57.390 58.200 -0.793 0.000 1.087 116 S CB 0.238 63.239 63.200 -0.332 0.000 1.019 116 S HN 0.366 nan 8.310 nan 0.000 0.480 117 Y N 1.356 121.296 120.300 -0.601 0.000 2.536 117 Y HA 0.503 5.053 4.550 0.000 0.000 0.347 117 Y C 0.450 176.179 175.900 -0.285 0.000 1.000 117 Y CA -0.881 56.950 58.100 -0.449 0.000 1.051 117 Y CB 1.494 39.574 38.460 -0.634 0.000 1.259 117 Y HN 0.371 nan 8.280 nan 0.000 0.468 118 K N 1.446 121.854 120.400 0.013 0.000 2.095 118 K HA 0.539 4.860 4.320 0.001 0.000 0.252 118 K C -0.319 176.323 176.600 0.069 0.000 0.977 118 K CA -0.972 55.319 56.287 0.007 0.000 0.900 118 K CB 1.565 34.066 32.500 0.001 0.000 1.060 118 K HN 0.623 nan 8.250 nan 0.000 0.449 119 I N 1.907 122.507 120.570 0.050 0.000 2.821 119 I HA 0.074 4.245 4.170 0.001 0.000 0.294 119 I C 1.577 177.737 176.117 0.073 0.000 1.210 119 I CA 1.847 63.187 61.300 0.068 0.000 1.430 119 I CB -0.130 37.895 38.000 0.042 0.000 1.356 119 I HN 1.060 nan 8.210 nan 0.000 0.563 120 G N 3.985 112.839 108.800 0.090 0.000 2.258 120 G HA2 -0.221 3.740 3.960 0.001 0.000 0.233 120 G HA3 -0.221 3.740 3.960 0.001 0.000 0.233 120 G C 0.245 175.203 174.900 0.097 0.000 1.006 120 G CA -0.290 44.853 45.100 0.073 0.000 0.620 120 G HN 0.584 nan 8.290 nan 0.000 0.511 121 D N 1.593 122.084 120.400 0.150 0.000 2.406 121 D HA 0.445 5.085 4.640 0.001 0.000 0.234 121 D C 0.934 177.367 176.300 0.222 0.000 1.196 121 D CA 1.759 55.882 54.000 0.206 0.000 0.881 121 D CB 0.970 41.946 40.800 0.294 0.000 1.205 121 D HN 0.688 nan 8.370 nan 0.000 0.453 122 T N -1.443 113.230 114.554 0.200 0.000 2.933 122 T HA 0.662 5.013 4.350 0.001 0.000 0.305 122 T C -1.161 173.641 174.700 0.170 0.000 1.092 122 T CA -1.026 61.095 62.100 0.036 0.000 1.008 122 T CB 1.151 69.972 68.868 -0.079 0.000 1.102 122 T HN 0.603 nan 8.240 nan 0.000 0.469 123 W N 0.620 121.752 121.300 -0.280 0.000 3.047 123 W HA 0.857 5.517 4.660 -0.001 0.000 0.341 123 W C -1.154 175.280 176.519 -0.142 0.000 1.225 123 W CA -1.421 55.792 57.345 -0.220 0.000 1.150 123 W CB 1.293 30.538 29.460 -0.359 0.000 1.470 123 W HN 0.722 nan 8.180 nan 0.000 0.578 124 R N 1.394 121.925 120.500 0.053 0.000 2.750 124 R HA 0.742 5.083 4.340 0.001 0.000 0.281 124 R C -0.861 175.471 176.300 0.054 0.000 0.972 124 R CA -1.322 54.760 56.100 -0.031 0.000 0.912 124 R CB 2.647 32.946 30.300 -0.003 0.000 1.187 124 R HN 0.786 nan 8.270 nan 0.000 0.464 125 R N 0.550 121.062 120.500 0.019 0.000 2.692 125 R HA 0.523 4.864 4.340 0.001 0.000 0.269 125 R C -3.142 173.181 176.300 0.037 0.000 1.030 125 R CA -1.875 54.255 56.100 0.050 0.000 0.882 125 R CB 1.461 31.808 30.300 0.078 0.000 1.250 125 R HN 0.261 nan 8.270 nan 0.000 0.465 126 P HA 0.099 nan 4.420 nan 0.000 0.277 126 P C -0.960 176.345 177.300 0.008 0.000 1.276 126 P CA -0.357 62.747 63.100 0.008 0.000 0.788 126 P CB 0.430 32.121 31.700 -0.015 0.000 1.114 127 H N -0.439 118.524 119.070 -0.178 0.000 2.748 127 H HA 0.287 4.843 4.556 0.001 0.000 0.315 127 H C 0.157 175.392 175.328 -0.154 0.000 1.429 127 H CA -0.582 55.349 56.048 -0.195 0.000 1.444 127 H CB 1.172 30.659 29.762 -0.458 0.000 1.827 127 H HN 0.391 nan 8.280 nan 0.000 0.754 132 Y N -1.261 119.051 120.300 0.021 0.000 2.634 132 Y HA 0.898 5.448 4.550 0.001 0.000 0.340 132 Y C -0.307 175.609 175.900 0.026 0.000 1.058 132 Y CA -2.120 55.982 58.100 0.003 0.000 1.081 132 Y CB 1.158 39.598 38.460 -0.033 0.000 1.295 132 Y HN -0.030 nan 8.280 nan 0.000 0.487 133 M N 1.812 121.540 119.600 0.214 0.000 2.367 133 M HA 0.539 5.020 4.480 0.001 0.000 0.339 133 M C -1.500 174.904 176.300 0.174 0.000 1.177 133 M CA -0.502 54.877 55.300 0.130 0.000 1.068 133 M CB 1.067 33.708 32.600 0.069 0.000 1.602 133 M HN 0.685 nan 8.290 nan 0.000 0.457 134 L N 2.258 123.552 121.223 0.118 0.000 2.331 134 L HA 0.735 5.076 4.340 0.001 0.000 0.275 134 L C 0.235 177.073 176.870 -0.053 0.000 1.022 134 L CA -0.535 54.348 54.840 0.073 0.000 0.812 134 L CB 1.540 43.670 42.059 0.118 0.000 1.257 134 L HN 0.718 nan 8.230 nan 0.000 0.435 135 E N 1.273 121.409 120.200 -0.105 0.000 2.158 135 E HA 0.562 4.913 4.350 0.001 0.000 0.271 135 E C -1.205 175.191 176.600 -0.340 0.000 0.911 135 E CA -0.601 55.671 56.400 -0.213 0.000 0.767 135 E CB 1.442 31.054 29.700 -0.147 0.000 1.120 135 E HN 0.677 nan 8.360 nan 0.000 0.405 136 c N 1.390 119.587 118.600 -0.672 0.000 2.435 136 c HA 0.863 5.434 4.570 0.001 0.000 0.333 136 c C 0.207 173.700 174.090 -0.995 0.000 1.202 136 c CA -0.882 54.858 56.329 -0.981 0.000 1.830 136 c CB 1.126 42.510 42.510 -1.877 0.000 2.326 136 c HN 0.779 nan 8.230 nan 0.000 0.507 137 V N 2.375 121.936 119.914 -0.589 0.000 2.656 137 V HA 0.542 4.663 4.120 0.001 0.000 0.307 137 V C -0.379 175.711 176.094 -0.007 0.000 1.051 137 V CA -0.425 61.701 62.300 -0.290 0.000 0.893 137 V CB 1.604 33.355 31.823 -0.120 0.000 0.999 137 V HN 1.118 nan 8.190 nan 0.000 0.426 138 c N 7.436 126.180 118.600 0.241 0.000 2.349 138 c HA 0.473 5.044 4.570 0.001 0.000 0.348 138 c C 1.163 175.362 174.090 0.181 0.000 1.223 138 c CA -0.406 56.132 56.329 0.348 0.000 1.746 138 c CB -0.955 41.776 42.510 0.368 0.000 2.360 138 c HN 0.907 nan 8.230 nan 0.000 0.533 139 L N 5.440 126.757 121.223 0.156 0.000 2.221 139 L HA 0.348 4.689 4.340 0.001 0.000 0.202 139 L C 2.213 179.125 176.870 0.069 0.000 1.074 139 L CA 2.036 56.926 54.840 0.083 0.000 0.795 139 L CB -1.398 40.691 42.059 0.050 0.000 0.960 139 L HN 1.073 nan 8.230 nan 0.000 0.458 140 G N -0.778 108.073 108.800 0.084 0.000 4.951 140 G HA2 -0.384 3.576 3.960 0.001 0.000 0.295 140 G HA3 -0.384 3.576 3.960 0.001 0.000 0.295 140 G C 0.551 175.467 174.900 0.027 0.000 1.540 140 G CA 0.154 45.286 45.100 0.053 0.000 1.044 140 G HN 0.219 nan 8.290 nan 0.000 0.731 141 N N 1.058 119.768 118.700 0.016 0.000 2.725 141 N HA -0.112 4.628 4.740 0.001 0.000 0.249 141 N C 1.698 177.207 175.510 -0.001 0.000 1.103 141 N CA 2.797 55.849 53.050 0.003 0.000 0.707 141 N CB -1.521 36.964 38.487 -0.004 0.000 1.043 141 N HN 2.557 nan 8.380 nan 0.000 0.553 142 G N -0.285 108.515 108.800 0.001 0.000 2.162 142 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 142 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 142 G C 0.313 175.210 174.900 -0.005 0.000 0.976 142 G CA 1.093 46.192 45.100 -0.002 0.000 0.655 142 G HN 0.769 nan 8.290 nan 0.000 0.533 143 K N -1.622 118.776 120.400 -0.004 0.000 2.817 143 K HA 0.497 4.817 4.320 0.001 0.000 0.183 143 K C 1.078 177.683 176.600 0.008 0.000 1.145 143 K CA 0.163 56.446 56.287 -0.007 0.000 1.114 143 K CB 0.360 32.848 32.500 -0.019 0.000 0.767 143 K HN 1.582 nan 8.250 nan 0.000 0.453 144 G N 1.828 110.645 108.800 0.028 0.000 2.305 144 G HA2 -0.368 3.593 3.960 0.001 0.000 0.287 144 G HA3 -0.368 3.593 3.960 0.001 0.000 0.287 144 G C -0.234 174.757 174.900 0.152 0.000 1.036 144 G CA 0.875 46.027 45.100 0.087 0.000 0.887 144 G HN 0.686 nan 8.290 nan 0.000 0.505 145 E N 0.458 120.700 120.200 0.070 0.000 2.344 145 E HA 0.422 4.773 4.350 0.001 0.000 0.270 145 E C 0.850 177.527 176.600 0.128 0.000 1.021 145 E CA -0.857 55.537 56.400 -0.011 0.000 0.887 145 E CB 0.315 29.985 29.700 -0.049 0.000 0.997 145 E HN 0.489 nan 8.360 nan 0.000 0.429 146 W N 2.679 124.021 121.300 0.070 0.000 2.962 146 W HA 0.588 5.249 4.660 0.000 0.000 0.341 146 W C -1.521 175.007 176.519 0.016 0.000 1.155 146 W CA -1.040 56.356 57.345 0.086 0.000 1.165 146 W CB 0.859 30.467 29.460 0.247 0.000 1.435 146 W HN 0.273 nan 8.180 nan 0.000 0.546 147 T N 1.574 116.267 114.554 0.233 0.000 2.893 147 T HA 0.491 4.842 4.350 0.001 0.000 0.293 147 T C -1.075 173.678 174.700 0.088 0.000 1.027 147 T CA -0.244 61.913 62.100 0.095 0.000 0.988 147 T CB 1.723 70.580 68.868 -0.018 0.000 1.043 147 T HN 0.505 nan 8.240 nan 0.000 0.461 148 c N 2.711 121.379 118.600 0.114 0.000 2.441 148 c HA 0.763 5.334 4.570 0.001 0.000 0.318 148 c C -0.212 173.900 174.090 0.036 0.000 1.222 148 c CA -1.086 55.260 56.329 0.028 0.000 1.474 148 c CB 0.709 43.282 42.510 0.105 0.000 2.125 148 c HN 0.874 nan 8.230 nan 0.000 0.479 149 K N 2.144 122.536 120.400 -0.014 0.000 2.477 149 K HA 0.576 4.897 4.320 0.001 0.000 0.255 149 K C -3.020 173.568 176.600 -0.019 0.000 0.952 149 K CA -1.509 54.770 56.287 -0.014 0.000 0.826 149 K CB 1.898 34.370 32.500 -0.047 0.000 1.331 149 K HN 0.271 nan 8.250 nan 0.000 0.437 150 P HA 0.190 nan 4.420 nan 0.000 0.269 150 P C 0.205 177.466 177.300 -0.065 0.000 1.215 150 P CA 0.268 63.336 63.100 -0.054 0.000 0.780 150 P CB 0.227 31.687 31.700 -0.400 0.000 0.898 151 I N 0.000 120.561 120.570 -0.015 0.000 2.984 151 I HA 0.000 4.171 4.170 0.001 0.000 0.288 151 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 151 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494