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 1oj1_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWDTFQKKHL TDTKKVKcDV EMKKALFDcK KTNTFIFARP PRVQALcKNI DATA SEQUENCE KNNTNVLSRD VFYLPQcNRK KLPcHYRLDG STNTIcLTcM KELPIHFAGV DATA SEQUENCE GKcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.411 176.300 0.185 0.000 2.045 2 D CA 0.000 54.039 54.000 0.065 0.000 0.868 2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 3 W N 0.893 122.186 121.300 -0.013 0.000 2.338 3 W HA -0.211 4.448 4.660 -0.001 0.000 0.304 3 W C 1.310 177.886 176.519 0.095 0.000 1.212 3 W CA 2.204 59.562 57.345 0.022 0.000 1.264 3 W CB 0.079 29.532 29.460 -0.011 0.000 1.142 3 W HN 0.559 nan 8.180 nan 0.000 0.512 4 D N -0.197 120.184 120.400 -0.031 0.000 2.097 4 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 4 D C 2.046 178.259 176.300 -0.145 0.000 0.984 4 D CA 2.463 56.358 54.000 -0.176 0.000 0.826 4 D CB -0.430 40.327 40.800 -0.071 0.000 0.973 4 D HN -0.054 nan 8.370 nan 0.000 0.460 5 T N -0.514 114.009 114.554 -0.053 0.000 2.904 5 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 5 T C 1.637 176.315 174.700 -0.038 0.000 1.059 5 T CA 0.730 62.790 62.100 -0.067 0.000 1.137 5 T CB -0.523 68.320 68.868 -0.042 0.000 0.879 5 T HN 0.218 nan 8.240 nan 0.000 0.467 6 F N 1.979 121.882 119.950 -0.078 0.000 2.134 6 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 6 F C 2.459 178.228 175.800 -0.050 0.000 1.097 6 F CA 1.353 59.373 58.000 0.035 0.000 1.264 6 F CB -0.280 38.798 39.000 0.130 0.000 1.001 6 F HN 0.106 nan 8.300 nan 0.000 0.479 7 Q N 0.243 119.951 119.800 -0.154 0.000 2.046 7 Q HA -0.206 4.133 4.340 -0.002 0.000 0.200 7 Q C 2.219 178.088 176.000 -0.219 0.000 0.975 7 Q CA 1.797 57.428 55.803 -0.287 0.000 0.836 7 Q CB -0.240 28.197 28.738 -0.501 0.000 0.896 7 Q HN 0.414 nan 8.270 nan 0.000 0.428 8 K N 0.885 121.163 120.400 -0.203 0.000 2.063 8 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 8 K C 1.767 178.292 176.600 -0.125 0.000 1.048 8 K CA 1.588 57.785 56.287 -0.150 0.000 0.928 8 K CB -0.006 32.391 32.500 -0.171 0.000 0.713 8 K HN 0.192 nan 8.250 nan 0.000 0.442 9 K N -1.229 118.998 120.400 -0.290 0.000 2.358 9 K HA 0.080 4.399 4.320 -0.002 0.000 0.200 9 K C 0.660 176.810 176.600 -0.750 0.000 1.030 9 K CA 0.331 56.404 56.287 -0.357 0.000 1.097 9 K CB 0.507 32.608 32.500 -0.664 0.000 0.862 9 K HN 0.134 nan 8.250 nan 0.000 0.534 10 H N 0.161 119.013 119.070 -0.363 0.000 3.535 10 H HA 0.333 4.888 4.556 -0.002 0.000 0.260 10 H C -0.195 175.009 175.328 -0.208 0.000 1.173 10 H CA -0.264 55.488 56.048 -0.494 0.000 1.168 10 H CB 0.930 30.146 29.762 -0.909 0.000 1.568 10 H HN 0.015 nan 8.280 nan 0.000 0.602 11 L N 0.928 122.146 121.223 -0.008 0.000 2.325 11 L HA 0.482 4.820 4.340 -0.002 0.000 0.278 11 L C 0.220 177.170 176.870 0.132 0.000 1.023 11 L CA -0.356 54.529 54.840 0.076 0.000 0.811 11 L CB 2.415 44.487 42.059 0.022 0.000 1.249 11 L HN -0.066 nan 8.230 nan 0.000 0.431 12 T N -1.030 113.602 114.554 0.130 0.000 2.900 12 T HA 0.232 4.581 4.350 -0.002 0.000 0.303 12 T C -0.122 174.610 174.700 0.052 0.000 1.142 12 T CA -0.562 61.591 62.100 0.089 0.000 1.007 12 T CB 1.532 70.446 68.868 0.076 0.000 1.156 12 T HN 0.776 nan 8.240 nan 0.000 0.490 13 D N 1.319 121.741 120.400 0.038 0.000 2.367 13 D HA 0.147 4.785 4.640 -0.002 0.000 0.207 13 D C 0.659 177.088 176.300 0.215 0.000 1.034 13 D CA 0.085 54.094 54.000 0.016 0.000 0.861 13 D CB 0.426 41.226 40.800 -0.001 0.000 0.943 13 D HN 0.408 nan 8.370 nan 0.000 0.515 14 T N -0.733 113.982 114.554 0.269 0.000 2.906 14 T HA 0.356 4.705 4.350 -0.002 0.000 0.295 14 T C 0.372 175.180 174.700 0.180 0.000 1.061 14 T CA -0.672 61.583 62.100 0.259 0.000 1.000 14 T CB 1.947 70.851 68.868 0.061 0.000 1.103 14 T HN -0.207 nan 8.240 nan 0.000 0.486 15 K N 1.309 121.664 120.400 -0.076 0.000 2.305 15 K HA 0.157 4.476 4.320 -0.002 0.000 0.199 15 K C 0.415 176.992 176.600 -0.038 0.000 1.047 15 K CA 0.655 56.846 56.287 -0.160 0.000 0.976 15 K CB 0.208 32.384 32.500 -0.539 0.000 0.765 15 K HN 0.333 nan 8.250 nan 0.000 0.474 16 K N 2.243 122.600 120.400 -0.071 0.000 2.319 16 K HA 0.192 4.511 4.320 -0.002 0.000 0.237 16 K C -0.836 175.699 176.600 -0.108 0.000 1.113 16 K CA -0.278 55.967 56.287 -0.070 0.000 1.072 16 K CB 1.120 33.582 32.500 -0.064 0.000 1.734 16 K HN -0.151 nan 8.250 nan 0.000 0.429 17 V N 2.646 122.457 119.914 -0.172 0.000 2.715 17 V HA 0.015 4.134 4.120 -0.002 0.000 0.299 17 V C 0.711 176.666 176.094 -0.231 0.000 1.054 17 V CA -0.293 61.826 62.300 -0.301 0.000 1.077 17 V CB 0.642 32.090 31.823 -0.625 0.000 0.972 17 V HN 0.455 nan 8.190 nan 0.000 0.484 18 K N 2.967 123.237 120.400 -0.217 0.000 2.180 18 K HA 0.210 4.528 4.320 -0.002 0.000 0.250 18 K C 0.847 177.332 176.600 -0.192 0.000 1.135 18 K CA -0.115 56.082 56.287 -0.150 0.000 1.037 18 K CB 0.079 32.516 32.500 -0.105 0.000 1.624 18 K HN 0.813 nan 8.250 nan 0.000 0.382 19 c N 0.846 119.323 118.600 -0.204 0.000 2.388 19 c HA -0.180 4.388 4.570 -0.002 0.000 0.277 19 c C 1.956 175.894 174.090 -0.254 0.000 1.210 19 c CA 1.004 57.166 56.329 -0.279 0.000 1.743 19 c CB -0.223 42.160 42.510 -0.212 0.000 2.047 19 c HN 0.687 nan 8.230 nan 0.000 0.458 20 D N 0.210 120.568 120.400 -0.070 0.000 2.228 20 D HA -0.108 4.531 4.640 -0.002 0.000 0.203 20 D C 2.017 178.317 176.300 0.001 0.000 0.988 20 D CA 0.992 55.021 54.000 0.049 0.000 0.864 20 D CB -0.186 40.692 40.800 0.130 0.000 0.928 20 D HN 0.341 nan 8.370 nan 0.000 0.469 21 V N 0.603 120.490 119.914 -0.046 0.000 2.379 21 V HA -0.103 4.016 4.120 -0.002 0.000 0.243 21 V C 2.294 178.360 176.094 -0.048 0.000 1.035 21 V CA 1.173 63.453 62.300 -0.033 0.000 1.035 21 V CB -0.247 31.552 31.823 -0.039 0.000 0.673 21 V HN 0.081 nan 8.190 nan 0.000 0.457 22 E N -0.065 120.064 120.200 -0.119 0.000 2.028 22 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 22 E C 2.237 178.773 176.600 -0.106 0.000 0.988 22 E CA 1.151 57.487 56.400 -0.106 0.000 0.799 22 E CB -0.392 29.169 29.700 -0.231 0.000 0.755 22 E HN 0.345 nan 8.360 nan 0.000 0.447 23 M N 1.096 120.486 119.600 -0.350 0.000 2.346 23 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 23 M C 2.002 178.324 176.300 0.037 0.000 1.064 23 M CA 1.294 56.380 55.300 -0.357 0.000 1.083 23 M CB -0.960 31.096 32.600 -0.906 0.000 1.399 23 M HN 0.120 nan 8.290 nan 0.000 0.435 24 K N 0.233 120.670 120.400 0.062 0.000 2.432 24 K HA -0.007 4.311 4.320 -0.002 0.000 0.196 24 K C 0.365 177.036 176.600 0.117 0.000 1.038 24 K CA 0.429 56.780 56.287 0.107 0.000 0.986 24 K CB 0.002 32.552 32.500 0.083 0.000 0.782 24 K HN 0.167 nan 8.250 nan 0.000 0.485 25 K N 0.744 121.243 120.400 0.164 0.000 2.355 25 K HA 0.106 4.425 4.320 -0.002 0.000 0.270 25 K C 1.063 177.707 176.600 0.073 0.000 1.003 25 K CA 0.107 56.468 56.287 0.123 0.000 0.957 25 K CB 0.915 33.507 32.500 0.153 0.000 0.939 25 K HN 0.163 nan 8.250 nan 0.000 0.482 26 A N 3.441 126.263 122.820 0.003 0.000 2.032 26 A HA -0.181 4.137 4.320 -0.002 0.000 0.221 26 A C 1.928 179.446 177.584 -0.109 0.000 1.165 26 A CA 1.430 53.449 52.037 -0.030 0.000 0.645 26 A CB -0.518 18.460 19.000 -0.036 0.000 0.807 26 A HN 0.779 nan 8.150 nan 0.000 0.453 27 L N -2.188 118.890 121.223 -0.242 0.000 2.131 27 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 27 L C 2.018 178.531 176.870 -0.594 0.000 1.092 27 L CA 1.431 55.971 54.840 -0.500 0.000 0.759 27 L CB -0.201 41.370 42.059 -0.814 0.000 0.903 27 L HN 0.526 nan 8.230 nan 0.000 0.435 28 F N -1.873 118.035 119.950 -0.069 0.000 2.602 28 F HA 0.087 4.613 4.527 -0.002 0.000 0.284 28 F C 1.073 176.861 175.800 -0.020 0.000 1.111 28 F CA -0.142 57.814 58.000 -0.072 0.000 1.405 28 F CB -0.254 38.683 39.000 -0.106 0.000 1.121 28 F HN -0.054 nan 8.300 nan 0.000 0.603 29 D N 0.236 120.732 120.400 0.161 0.000 2.701 29 D HA -0.262 4.377 4.640 -0.002 0.000 0.235 29 D C -0.078 176.311 176.300 0.148 0.000 1.155 29 D CA 0.594 54.664 54.000 0.116 0.000 0.649 29 D CB -1.447 39.391 40.800 0.063 0.000 1.050 29 D HN 0.435 nan 8.370 nan 0.000 0.425 30 c N -1.332 117.393 118.600 0.207 0.000 4.167 30 c HA -0.264 4.305 4.570 -0.002 0.000 0.302 30 c C 1.120 175.364 174.090 0.257 0.000 1.384 30 c CA 0.777 57.278 56.329 0.285 0.000 2.041 30 c CB -2.406 40.231 42.510 0.212 0.000 1.303 30 c HN 0.608 nan 8.230 nan 0.000 0.718 31 K N 0.618 121.157 120.400 0.232 0.000 2.180 31 K HA 0.261 4.580 4.320 -0.002 0.000 0.251 31 K C 1.073 177.795 176.600 0.203 0.000 1.014 31 K CA -0.208 56.179 56.287 0.167 0.000 0.913 31 K CB 1.110 33.691 32.500 0.135 0.000 1.008 31 K HN 0.376 nan 8.250 nan 0.000 0.490 32 K N -0.085 120.386 120.400 0.117 0.000 2.032 32 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 32 K C 0.037 176.720 176.600 0.139 0.000 1.048 32 K CA 1.633 57.973 56.287 0.088 0.000 0.927 32 K CB -0.007 32.518 32.500 0.041 0.000 0.712 32 K HN 0.721 nan 8.250 nan 0.000 0.441 33 T N -0.540 114.074 114.554 0.101 0.000 2.923 33 T HA 0.303 4.651 4.350 -0.002 0.000 0.311 33 T C -1.555 173.120 174.700 -0.041 0.000 1.183 33 T CA -0.884 61.247 62.100 0.052 0.000 1.020 33 T CB 1.869 70.751 68.868 0.023 0.000 1.165 33 T HN 0.072 nan 8.240 nan 0.000 0.482 34 N N 0.440 119.043 118.700 -0.162 0.000 2.478 34 N HA 0.445 5.184 4.740 -0.002 0.000 0.291 34 N C -1.534 173.672 175.510 -0.508 0.000 1.090 34 N CA -0.350 52.480 53.050 -0.367 0.000 0.911 34 N CB 1.566 39.703 38.487 -0.585 0.000 1.546 34 N HN 0.471 nan 8.380 nan 0.000 0.500 35 T N 3.342 117.556 114.554 -0.566 0.000 2.767 35 T HA 0.450 4.799 4.350 -0.002 0.000 0.284 35 T C -0.576 173.741 174.700 -0.638 0.000 0.973 35 T CA -0.049 61.731 62.100 -0.533 0.000 0.996 35 T CB 0.015 68.558 68.868 -0.542 0.000 0.927 35 T HN 0.243 nan 8.240 nan 0.000 0.456 36 F N 2.027 121.854 119.950 -0.204 0.000 2.403 36 F HA 0.625 5.151 4.527 -0.002 0.000 0.326 36 F C 0.516 176.316 175.800 0.001 0.000 1.081 36 F CA -1.289 56.647 58.000 -0.106 0.000 1.041 36 F CB 0.921 39.877 39.000 -0.073 0.000 1.234 36 F HN 0.308 nan 8.300 nan 0.000 0.503 37 I N 2.002 122.731 120.570 0.265 0.000 2.436 37 I HA 0.195 4.364 4.170 -0.002 0.000 0.289 37 I C -1.074 175.243 176.117 0.333 0.000 1.010 37 I CA -0.618 60.843 61.300 0.269 0.000 1.098 37 I CB 1.683 39.784 38.000 0.167 0.000 1.266 37 I HN 0.461 nan 8.210 nan 0.000 0.434 38 F N 7.537 127.654 119.950 0.278 0.000 2.462 38 F HA 0.672 5.198 4.527 -0.002 0.000 0.354 38 F C 0.244 176.219 175.800 0.290 0.000 1.192 38 F CA 0.034 58.194 58.000 0.265 0.000 1.173 38 F CB 0.042 39.235 39.000 0.321 0.000 1.402 38 F HN 0.569 nan 8.300 nan 0.000 0.595 39 A N 4.994 127.761 122.820 -0.088 0.000 2.567 39 A HA 0.657 4.976 4.320 -0.002 0.000 0.291 39 A C -1.310 176.253 177.584 -0.034 0.000 1.048 39 A CA -1.231 50.792 52.037 -0.024 0.000 0.661 39 A CB 1.158 20.309 19.000 0.253 0.000 1.288 39 A HN 0.450 nan 8.150 nan 0.000 0.424 40 R N 0.383 120.890 120.500 0.010 0.000 2.528 40 R HA 0.459 4.798 4.340 -0.002 0.000 0.271 40 R C -2.165 174.214 176.300 0.131 0.000 1.056 40 R CA -2.337 53.785 56.100 0.037 0.000 1.117 40 R CB -0.567 29.752 30.300 0.031 0.000 1.085 40 R HN 0.361 nan 8.270 nan 0.000 0.530 41 P HA -0.097 nan 4.420 nan 0.000 0.216 41 P C -1.402 176.103 177.300 0.341 0.000 1.153 41 P CA 1.529 64.820 63.100 0.318 0.000 0.858 41 P CB -0.586 31.283 31.700 0.281 0.000 0.789 42 P HA -0.182 nan 4.420 nan 0.000 0.214 42 P C 1.628 179.002 177.300 0.123 0.000 1.163 42 P CA 1.622 64.807 63.100 0.142 0.000 0.889 42 P CB -0.268 31.492 31.700 0.100 0.000 0.790 43 R N -0.247 120.341 120.500 0.147 0.000 2.091 43 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 43 R C 1.910 178.321 176.300 0.187 0.000 1.136 43 R CA 1.625 57.830 56.100 0.175 0.000 0.959 43 R CB -0.958 29.481 30.300 0.233 0.000 0.856 43 R HN -0.005 nan 8.270 nan 0.000 0.437 44 V N 0.818 120.849 119.914 0.196 0.000 2.307 44 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 44 V C 2.480 178.603 176.094 0.050 0.000 1.045 44 V CA 2.131 64.521 62.300 0.150 0.000 1.024 44 V CB -0.744 31.256 31.823 0.294 0.000 0.651 44 V HN 0.487 nan 8.190 nan 0.000 0.449 45 Q N 0.242 120.055 119.800 0.022 0.000 2.112 45 Q HA -0.262 4.077 4.340 -0.002 0.000 0.206 45 Q C 2.230 178.115 176.000 -0.192 0.000 0.987 45 Q CA 2.161 57.795 55.803 -0.281 0.000 0.858 45 Q CB -0.364 28.168 28.738 -0.343 0.000 0.905 45 Q HN 0.635 nan 8.270 nan 0.000 0.420 46 A N 0.242 123.019 122.820 -0.072 0.000 2.032 46 A HA -0.185 4.134 4.320 -0.002 0.000 0.221 46 A C 1.835 179.394 177.584 -0.043 0.000 1.165 46 A CA 1.173 53.182 52.037 -0.046 0.000 0.645 46 A CB -0.502 18.503 19.000 0.009 0.000 0.807 46 A HN 0.415 nan 8.150 nan 0.000 0.453 47 L N -1.234 119.969 121.223 -0.033 0.000 2.191 47 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 47 L C 2.159 178.984 176.870 -0.075 0.000 1.103 47 L CA 1.220 56.043 54.840 -0.027 0.000 0.769 47 L CB -0.885 41.164 42.059 -0.017 0.000 0.908 47 L HN 0.482 nan 8.230 nan 0.000 0.438 48 c N -1.124 117.398 118.600 -0.130 0.000 2.626 48 c HA 0.068 4.637 4.570 -0.002 0.000 0.266 48 c C 1.422 175.439 174.090 -0.122 0.000 1.317 48 c CA -0.814 55.427 56.329 -0.147 0.000 1.716 48 c CB -1.133 41.243 42.510 -0.222 0.000 1.819 48 c HN 0.230 nan 8.230 nan 0.000 0.578 49 K N 1.928 122.268 120.400 -0.099 0.000 2.447 49 K HA 0.022 4.341 4.320 -0.002 0.000 0.281 49 K C 0.260 176.823 176.600 -0.061 0.000 1.031 49 K CA 0.533 56.772 56.287 -0.080 0.000 1.019 49 K CB 0.071 32.534 32.500 -0.062 0.000 0.918 49 K HN 0.394 nan 8.250 nan 0.000 0.476 50 N N 1.347 120.012 118.700 -0.059 0.000 2.747 50 N HA -0.185 4.553 4.740 -0.002 0.000 0.249 50 N C -1.176 174.307 175.510 -0.046 0.000 1.107 50 N CA 0.630 53.652 53.050 -0.046 0.000 0.707 50 N CB -0.755 37.711 38.487 -0.035 0.000 1.054 50 N HN 0.349 nan 8.380 nan 0.000 0.555 51 I N 0.447 120.983 120.570 -0.057 0.000 2.377 51 I HA 0.193 4.362 4.170 -0.002 0.000 0.293 51 I C 0.980 177.067 176.117 -0.051 0.000 0.987 51 I CA -0.685 60.583 61.300 -0.054 0.000 1.185 51 I CB 1.474 39.434 38.000 -0.067 0.000 1.341 51 I HN 0.065 nan 8.210 nan 0.000 0.455 52 K N 4.704 125.079 120.400 -0.040 0.000 2.489 52 K HA 0.018 4.337 4.320 -0.002 0.000 0.278 52 K C 0.187 176.765 176.600 -0.036 0.000 1.000 52 K CA -0.277 55.989 56.287 -0.034 0.000 1.012 52 K CB 0.403 32.887 32.500 -0.027 0.000 0.903 52 K HN 0.438 nan 8.250 nan 0.000 0.485 53 N N 2.971 121.652 118.700 -0.033 0.000 2.356 53 N HA -0.132 4.607 4.740 -0.002 0.000 0.252 53 N C 0.183 175.681 175.510 -0.020 0.000 1.241 53 N CA 0.689 53.722 53.050 -0.030 0.000 0.861 53 N CB 0.161 38.634 38.487 -0.024 0.000 1.075 53 N HN 0.687 nan 8.380 nan 0.000 0.461 54 N N -1.106 117.585 118.700 -0.015 0.000 2.741 54 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 54 N C -1.042 174.462 175.510 -0.009 0.000 1.115 54 N CA 1.444 54.493 53.050 -0.001 0.000 0.724 54 N CB -0.875 37.615 38.487 0.005 0.000 1.090 54 N HN 0.764 nan 8.380 nan 0.000 0.558 55 T N -3.387 111.154 114.554 -0.021 0.000 2.924 55 T HA 0.626 4.975 4.350 -0.002 0.000 0.291 55 T C -0.057 174.622 174.700 -0.035 0.000 1.045 55 T CA -1.001 61.083 62.100 -0.026 0.000 1.015 55 T CB 1.619 70.471 68.868 -0.028 0.000 1.103 55 T HN 0.090 nan 8.240 nan 0.000 0.496 56 N N 0.062 118.739 118.700 -0.038 0.000 2.495 56 N HA 0.599 5.338 4.740 -0.002 0.000 0.280 56 N C -1.203 174.275 175.510 -0.052 0.000 1.168 56 N CA -0.529 52.491 53.050 -0.050 0.000 0.978 56 N CB 1.890 40.347 38.487 -0.051 0.000 1.191 56 N HN 0.597 nan 8.380 nan 0.000 0.497 57 V N 1.562 121.437 119.914 -0.065 0.000 2.760 57 V HA 0.428 4.547 4.120 -0.002 0.000 0.309 57 V C -1.407 174.655 176.094 -0.053 0.000 1.077 57 V CA -0.855 61.413 62.300 -0.053 0.000 0.910 57 V CB 1.976 33.765 31.823 -0.056 0.000 1.008 57 V HN 0.450 nan 8.190 nan 0.000 0.424 58 L N 6.749 127.954 121.223 -0.031 0.000 2.272 58 L HA 0.675 5.013 4.340 -0.002 0.000 0.289 58 L C 0.517 177.396 176.870 0.016 0.000 1.032 58 L CA 0.439 55.269 54.840 -0.017 0.000 0.810 58 L CB 1.678 43.730 42.059 -0.012 0.000 1.205 58 L HN 0.918 nan 8.230 nan 0.000 0.422 59 S N 4.991 120.721 115.700 0.050 0.000 2.579 59 S HA 0.331 4.800 4.470 -0.002 0.000 0.275 59 S C 0.935 175.594 174.600 0.098 0.000 1.345 59 S CA -0.446 57.824 58.200 0.116 0.000 1.031 59 S CB 0.983 64.347 63.200 0.274 0.000 0.892 59 S HN 0.703 nan 8.310 nan 0.000 0.529 60 R N 0.436 120.987 120.500 0.084 0.000 2.156 60 R HA 0.198 4.537 4.340 -0.002 0.000 0.207 60 R C -0.038 176.283 176.300 0.035 0.000 1.040 60 R CA 0.383 56.512 56.100 0.048 0.000 1.013 60 R CB -0.510 29.808 30.300 0.030 0.000 0.931 60 R HN 0.715 nan 8.270 nan 0.000 0.465 61 D N 0.502 120.921 120.400 0.031 0.000 2.340 61 D HA 0.182 4.821 4.640 -0.002 0.000 0.251 61 D C -0.343 175.887 176.300 -0.116 0.000 1.080 61 D CA -0.454 53.495 54.000 -0.084 0.000 0.971 61 D CB 1.585 42.267 40.800 -0.197 0.000 1.137 61 D HN -0.150 nan 8.370 nan 0.000 0.475 62 V N -0.637 119.150 119.914 -0.211 0.000 2.837 62 V HA 0.757 4.876 4.120 -0.002 0.000 0.310 62 V C -0.677 175.200 176.094 -0.361 0.000 1.059 62 V CA -0.498 61.742 62.300 -0.099 0.000 1.004 62 V CB 1.059 32.884 31.823 0.004 0.000 1.045 62 V HN 0.411 nan 8.190 nan 0.000 0.465 63 F N 0.643 120.683 119.950 0.150 0.000 2.613 63 F HA 0.533 5.058 4.527 -0.002 0.000 0.314 63 F C -0.656 175.288 175.800 0.240 0.000 1.075 63 F CA -0.900 57.229 58.000 0.216 0.000 0.945 63 F CB 1.741 40.875 39.000 0.223 0.000 1.310 63 F HN 0.694 nan 8.300 nan 0.000 0.467 64 Y N 2.614 123.134 120.300 0.366 0.000 2.316 64 Y HA 0.601 5.150 4.550 -0.002 0.000 0.331 64 Y C -0.857 175.208 175.900 0.274 0.000 1.083 64 Y CA -0.656 57.581 58.100 0.228 0.000 1.206 64 Y CB 0.643 39.165 38.460 0.104 0.000 1.195 64 Y HN 0.426 nan 8.280 nan 0.000 0.497 65 L N 9.691 130.708 121.223 -0.344 0.000 2.387 65 L HA 0.394 4.733 4.340 -0.002 0.000 0.259 65 L C -2.495 174.207 176.870 -0.279 0.000 1.050 65 L CA -2.047 52.704 54.840 -0.149 0.000 0.922 65 L CB 0.857 42.914 42.059 -0.002 0.000 1.280 65 L HN 0.544 nan 8.230 nan 0.000 0.449 66 P HA 0.052 nan 4.420 nan 0.000 0.271 66 P C -0.940 176.431 177.300 0.119 0.000 1.226 66 P CA 0.108 63.210 63.100 0.004 0.000 0.765 66 P CB 0.664 32.433 31.700 0.114 0.000 0.835 67 Q N 3.023 122.852 119.800 0.049 0.000 2.337 67 Q HA 0.446 4.785 4.340 -0.002 0.000 0.270 67 Q C -1.504 174.531 176.000 0.058 0.000 1.043 67 Q CA -0.645 55.192 55.803 0.057 0.000 0.794 67 Q CB 1.101 29.831 28.738 -0.014 0.000 1.281 67 Q HN 0.379 nan 8.270 nan 0.000 0.446 68 c N 4.089 122.727 118.600 0.063 0.000 2.255 68 c HA 0.543 5.111 4.570 -0.002 0.000 0.326 68 c C -0.462 173.707 174.090 0.132 0.000 1.258 68 c CA -0.827 55.523 56.329 0.036 0.000 1.676 68 c CB -0.496 41.929 42.510 -0.140 0.000 2.314 68 c HN 0.704 nan 8.230 nan 0.000 0.509 69 N N 2.372 121.189 118.700 0.196 0.000 2.372 69 N HA 0.321 5.059 4.740 -0.002 0.000 0.285 69 N C -0.418 175.159 175.510 0.111 0.000 1.008 69 N CA -0.516 52.630 53.050 0.158 0.000 0.880 69 N CB 1.689 40.204 38.487 0.048 0.000 1.239 69 N HN 0.623 nan 8.380 nan 0.000 0.484 70 R N 1.604 122.044 120.500 -0.100 0.000 2.442 70 R HA 0.032 4.371 4.340 -0.002 0.000 0.291 70 R C 1.201 177.314 176.300 -0.311 0.000 1.069 70 R CA 0.261 55.983 56.100 -0.629 0.000 1.022 70 R CB 0.551 30.470 30.300 -0.636 0.000 0.976 70 R HN 0.671 nan 8.270 nan 0.000 0.443 71 K N 2.025 122.241 120.400 -0.307 0.000 2.387 71 K HA 0.216 4.535 4.320 -0.002 0.000 0.197 71 K C -0.139 176.419 176.600 -0.069 0.000 1.127 71 K CA -0.014 56.193 56.287 -0.134 0.000 0.950 71 K CB 0.615 33.062 32.500 -0.089 0.000 1.017 71 K HN 0.189 nan 8.250 nan 0.000 0.519 72 K N 1.387 121.752 120.400 -0.058 0.000 2.468 72 K HA 0.339 4.658 4.320 -0.002 0.000 0.252 72 K C -1.011 175.567 176.600 -0.038 0.000 0.932 72 K CA -0.838 55.449 56.287 0.000 0.000 0.794 72 K CB 2.296 34.850 32.500 0.089 0.000 1.241 72 K HN -0.088 nan 8.250 nan 0.000 0.428 73 L N 3.880 125.082 121.223 -0.036 0.000 2.439 73 L HA 0.203 4.542 4.340 -0.002 0.000 0.269 73 L C -0.526 176.338 176.870 -0.009 0.000 1.179 73 L CA -0.668 54.153 54.840 -0.032 0.000 0.828 73 L CB -0.121 41.925 42.059 -0.023 0.000 1.106 73 L HN 0.564 nan 8.230 nan 0.000 0.467 74 P HA 0.098 nan 4.420 nan 0.000 0.245 74 P C 0.251 177.557 177.300 0.011 0.000 1.199 74 P CA 0.374 63.477 63.100 0.005 0.000 0.807 74 P CB 0.584 32.297 31.700 0.022 0.000 1.002 75 c N 0.501 119.123 118.600 0.037 0.000 3.202 75 c HA 0.330 4.899 4.570 -0.002 0.000 0.237 75 c C -0.586 173.597 174.090 0.154 0.000 2.183 75 c CA -0.404 55.992 56.329 0.110 0.000 1.352 75 c CB -1.907 40.722 42.510 0.199 0.000 2.502 75 c HN 0.247 nan 8.230 nan 0.000 0.524 76 H N 0.676 119.647 119.070 -0.164 0.000 2.476 76 H HA 0.664 5.218 4.556 -0.002 0.000 0.328 76 H C -1.268 173.899 175.328 -0.270 0.000 1.073 76 H CA 0.204 56.203 56.048 -0.082 0.000 1.229 76 H CB 0.457 30.181 29.762 -0.063 0.000 1.432 76 H HN 0.439 nan 8.280 nan 0.000 0.477 77 Y N 2.494 122.485 120.300 -0.515 0.000 2.598 77 Y HA 0.445 4.994 4.550 -0.002 0.000 0.340 77 Y C 0.157 175.802 175.900 -0.425 0.000 1.038 77 Y CA -1.088 56.782 58.100 -0.382 0.000 1.100 77 Y CB 1.481 39.824 38.460 -0.195 0.000 1.281 77 Y HN 0.560 nan 8.280 nan 0.000 0.488 78 R N 1.822 122.282 120.500 -0.067 0.000 2.494 78 R HA 0.609 4.948 4.340 -0.002 0.000 0.305 78 R C -1.901 174.399 176.300 0.000 0.000 0.959 78 R CA -0.909 55.156 56.100 -0.059 0.000 0.864 78 R CB 1.119 31.389 30.300 -0.050 0.000 1.159 78 R HN 0.710 nan 8.270 nan 0.000 0.446 79 L N 4.207 125.423 121.223 -0.010 0.000 2.290 79 L HA 0.398 4.737 4.340 -0.002 0.000 0.284 79 L C -1.180 175.693 176.870 0.005 0.000 1.078 79 L CA 0.394 55.230 54.840 -0.006 0.000 0.815 79 L CB 1.089 43.134 42.059 -0.023 0.000 1.162 79 L HN 0.678 nan 8.230 nan 0.000 0.435 80 D N 3.459 123.863 120.400 0.006 0.000 2.490 80 D HA 0.778 5.417 4.640 -0.002 0.000 0.232 80 D C -0.576 175.709 176.300 -0.025 0.000 1.053 80 D CA -0.274 53.727 54.000 0.001 0.000 0.914 80 D CB 2.229 43.028 40.800 -0.002 0.000 1.431 80 D HN 0.749 nan 8.370 nan 0.000 0.483 81 G N -0.751 108.023 108.800 -0.044 0.000 2.690 81 G HA2 0.613 4.572 3.960 -0.002 0.000 0.293 81 G HA3 0.613 4.572 3.960 -0.002 0.000 0.293 81 G C -1.089 173.698 174.900 -0.190 0.000 1.399 81 G CA -0.513 44.469 45.100 -0.198 0.000 0.890 81 G HN 0.532 nan 8.290 nan 0.000 0.485 82 S N -1.302 114.180 115.700 -0.363 0.000 2.661 82 S HA 0.845 5.314 4.470 -0.002 0.000 0.268 82 S C -0.764 173.731 174.600 -0.175 0.000 1.162 82 S CA -0.066 58.042 58.200 -0.153 0.000 0.817 82 S CB 1.538 64.703 63.200 -0.057 0.000 1.141 82 S HN 1.736 nan 8.310 nan 0.000 0.477 83 T N -0.088 114.469 114.554 0.005 0.000 2.848 83 T HA 0.839 5.188 4.350 -0.002 0.000 0.285 83 T C -0.827 173.928 174.700 0.091 0.000 0.995 83 T CA -0.529 61.623 62.100 0.087 0.000 0.970 83 T CB 1.313 70.265 68.868 0.140 0.000 0.976 83 T HN 0.833 nan 8.240 nan 0.000 0.441 84 N N 0.631 119.412 118.700 0.135 0.000 3.355 84 N HA 0.355 5.094 4.740 -0.002 0.000 0.238 84 N C -0.940 174.686 175.510 0.193 0.000 1.466 84 N CA -0.320 52.806 53.050 0.128 0.000 0.882 84 N CB 1.851 40.397 38.487 0.099 0.000 1.406 84 N HN 0.962 nan 8.380 nan 0.000 0.500 85 T N -0.373 114.272 114.554 0.152 0.000 2.828 85 T HA 0.660 5.009 4.350 -0.002 0.000 0.290 85 T C 0.790 175.569 174.700 0.132 0.000 1.019 85 T CA -0.497 61.711 62.100 0.180 0.000 1.031 85 T CB 0.302 69.233 68.868 0.105 0.000 1.001 85 T HN 0.432 nan 8.240 nan 0.000 0.531 86 I N -1.817 118.808 120.570 0.092 0.000 2.608 86 I HA 0.647 4.816 4.170 -0.002 0.000 0.295 86 I C -0.756 175.259 176.117 -0.170 0.000 1.049 86 I CA -1.247 59.993 61.300 -0.100 0.000 1.063 86 I CB 1.788 39.689 38.000 -0.165 0.000 1.248 86 I HN 0.769 nan 8.210 nan 0.000 0.424 87 c N 7.110 125.527 118.600 -0.306 0.000 2.281 87 c HA 0.781 5.349 4.570 -0.002 0.000 0.325 87 c C -0.471 173.438 174.090 -0.302 0.000 1.282 87 c CA -0.210 55.978 56.329 -0.234 0.000 1.640 87 c CB 0.171 42.575 42.510 -0.176 0.000 2.288 87 c HN 0.695 nan 8.230 nan 0.000 0.507 88 L N 4.888 125.993 121.223 -0.196 0.000 2.342 88 L HA 0.586 4.924 4.340 -0.002 0.000 0.271 88 L C 0.662 177.464 176.870 -0.113 0.000 1.008 88 L CA 0.229 54.970 54.840 -0.166 0.000 0.818 88 L CB 2.139 44.087 42.059 -0.186 0.000 1.296 88 L HN 0.617 nan 8.230 nan 0.000 0.427 89 T N 1.187 115.703 114.554 -0.063 0.000 2.767 89 T HA 0.430 4.779 4.350 -0.002 0.000 0.288 89 T C -0.378 174.280 174.700 -0.071 0.000 0.963 89 T CA -0.269 61.819 62.100 -0.019 0.000 1.019 89 T CB 0.339 69.270 68.868 0.105 0.000 0.923 89 T HN 0.520 nan 8.240 nan 0.000 0.468 90 c N 4.034 122.587 118.600 -0.079 0.000 2.365 90 c HA 0.843 5.412 4.570 -0.002 0.000 0.349 90 c C 0.116 174.161 174.090 -0.075 0.000 1.191 90 c CA -0.848 55.413 56.329 -0.113 0.000 2.114 90 c CB 0.627 43.063 42.510 -0.123 0.000 2.367 90 c HN 0.877 nan 8.230 nan 0.000 0.530 91 M N 2.624 122.166 119.600 -0.095 0.000 2.234 91 M HA 0.357 4.836 4.480 -0.002 0.000 0.267 91 M C -0.382 175.864 176.300 -0.090 0.000 1.022 91 M CA -0.095 55.167 55.300 -0.064 0.000 0.993 91 M CB 0.612 33.192 32.600 -0.033 0.000 1.836 91 M HN 0.624 nan 8.290 nan 0.000 0.479 92 K N 3.121 123.475 120.400 -0.077 0.000 3.069 92 K HA -0.206 4.113 4.320 -0.002 0.000 0.267 92 K C -0.605 175.920 176.600 -0.126 0.000 1.082 92 K CA 1.396 57.632 56.287 -0.085 0.000 0.782 92 K CB -1.708 30.749 32.500 -0.071 0.000 1.230 92 K HN 1.084 nan 8.250 nan 0.000 0.488 93 E N -1.874 118.244 120.200 -0.137 0.000 2.637 93 E HA -0.256 4.093 4.350 -0.002 0.000 0.265 93 E C -0.578 175.856 176.600 -0.277 0.000 1.073 93 E CA 0.801 57.097 56.400 -0.174 0.000 0.778 93 E CB -0.770 28.844 29.700 -0.144 0.000 1.362 93 E HN 0.167 nan 8.360 nan 0.000 0.413 94 L N -0.199 120.838 121.223 -0.309 0.000 2.436 94 L HA 0.434 4.773 4.340 -0.002 0.000 0.268 94 L C -2.517 174.112 176.870 -0.401 0.000 0.974 94 L CA -1.999 52.543 54.840 -0.498 0.000 0.826 94 L CB 1.829 43.602 42.059 -0.476 0.000 1.291 94 L HN -0.264 nan 8.230 nan 0.000 0.406 95 P HA 0.272 nan 4.420 nan 0.000 0.267 95 P C 0.460 177.516 177.300 -0.407 0.000 1.205 95 P CA 0.193 62.971 63.100 -0.537 0.000 0.765 95 P CB 0.462 31.657 31.700 -0.842 0.000 0.828 96 I N -1.285 119.103 120.570 -0.304 0.000 4.557 96 I HA 0.376 4.545 4.170 -0.002 0.000 0.333 96 I C -0.191 175.759 176.117 -0.279 0.000 1.332 96 I CA 0.141 61.331 61.300 -0.183 0.000 1.240 96 I CB 0.334 38.228 38.000 -0.177 0.000 1.312 96 I HN 0.207 nan 8.210 nan 0.000 0.457 97 H N 1.005 120.169 119.070 0.156 0.000 2.974 97 H HA 0.331 4.885 4.556 -0.002 0.000 0.366 97 H C -1.927 173.572 175.328 0.286 0.000 1.155 97 H CA -0.788 55.422 56.048 0.270 0.000 1.186 97 H CB 2.591 32.428 29.762 0.125 0.000 1.799 97 H HN 0.091 nan 8.280 nan 0.000 0.541 98 F N 2.562 122.639 119.950 0.212 0.000 2.405 98 F HA 0.393 4.919 4.527 -0.002 0.000 0.358 98 F C 0.809 176.610 175.800 0.002 0.000 1.151 98 F CA -0.272 57.716 58.000 -0.019 0.000 1.161 98 F CB 0.292 38.894 39.000 -0.663 0.000 1.245 98 F HN 0.683 nan 8.300 nan 0.000 0.545 99 A N 4.032 126.729 122.820 -0.204 0.000 1.898 99 A HA 0.529 4.848 4.320 -0.002 0.000 0.214 99 A C 1.136 178.623 177.584 -0.161 0.000 1.183 99 A CA 1.056 53.016 52.037 -0.128 0.000 0.622 99 A CB -0.707 18.228 19.000 -0.109 0.000 0.824 99 A HN 0.904 nan 8.150 nan 0.000 0.444 100 G N -2.829 105.749 108.800 -0.370 0.000 2.495 100 G HA2 0.480 4.439 3.960 -0.002 0.000 0.294 100 G HA3 0.480 4.439 3.960 -0.002 0.000 0.294 100 G C -1.812 172.938 174.900 -0.250 0.000 1.397 100 G CA -0.044 44.938 45.100 -0.196 0.000 0.790 100 G HN 0.467 nan 8.290 nan 0.000 0.486 101 V N 0.383 120.274 119.914 -0.037 0.000 2.604 101 V HA 0.729 4.848 4.120 -0.002 0.000 0.305 101 V C 1.264 177.371 176.094 0.022 0.000 1.043 101 V CA 0.982 63.297 62.300 0.025 0.000 0.888 101 V CB 0.809 32.709 31.823 0.129 0.000 0.995 101 V HN 2.445 nan 8.190 nan 0.000 0.429 102 G N 4.285 113.102 108.800 0.028 0.000 2.458 102 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.237 102 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.237 102 G C 0.231 175.138 174.900 0.012 0.000 1.113 102 G CA 0.798 45.915 45.100 0.029 0.000 0.655 102 G HN 0.638 nan 8.290 nan 0.000 0.513 103 K N -1.534 118.862 120.400 -0.007 0.000 2.617 103 K HA 0.513 4.832 4.320 -0.002 0.000 0.293 103 K C -1.013 175.565 176.600 -0.036 0.000 1.034 103 K CA -0.369 55.909 56.287 -0.015 0.000 0.884 103 K CB 1.453 33.949 32.500 -0.005 0.000 1.541 103 K HN 0.207 nan 8.250 nan 0.000 0.409 104 c N 1.736 120.314 118.600 -0.035 0.000 2.351 104 c HA 0.509 5.078 4.570 -0.002 0.000 0.359 104 c C -1.561 172.511 174.090 -0.030 0.000 1.193 104 c CA -0.971 55.331 56.329 -0.045 0.000 2.270 104 c CB 0.081 42.565 42.510 -0.044 0.000 2.369 104 c HN 0.638 nan 8.230 nan 0.000 0.553 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 105 P CB 0.000 31.687 31.700 -0.021 0.000 0.726