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 1n5s_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.044 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 2 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 3 E N 0.204 120.383 120.200 -0.034 0.000 2.436 3 E HA 0.154 4.505 4.350 0.001 0.000 0.262 3 E C 1.766 178.359 176.600 -0.012 0.000 1.063 3 E CA 0.766 57.152 56.400 -0.024 0.000 0.944 3 E CB 1.137 30.825 29.700 -0.020 0.000 0.950 3 E HN 1.208 nan 8.360 nan 0.000 0.444 4 V N 0.778 120.685 119.914 -0.011 0.000 2.594 4 V HA -0.197 3.923 4.120 0.001 0.000 0.253 4 V C 1.205 177.309 176.094 0.017 0.000 1.069 4 V CA 1.890 64.196 62.300 0.009 0.000 1.082 4 V CB -0.485 31.320 31.823 -0.030 0.000 0.680 4 V HN 0.577 nan 8.190 nan 0.000 0.469 5 N N -0.074 118.628 118.700 0.002 0.000 2.273 5 N HA 0.053 4.793 4.740 0.001 0.000 0.231 5 N C 0.073 175.585 175.510 0.003 0.000 1.134 5 N CA -0.158 52.895 53.050 0.005 0.000 0.856 5 N CB -0.357 38.129 38.487 -0.001 0.000 1.068 5 N HN 0.573 nan 8.380 nan 0.000 0.510 6 D N 2.719 123.119 120.400 -0.001 0.000 2.450 6 D HA 0.036 4.677 4.640 0.001 0.000 0.247 6 D C -1.129 175.172 176.300 0.002 0.000 1.162 6 D CA -1.329 52.668 54.000 -0.005 0.000 0.879 6 D CB 1.618 42.407 40.800 -0.017 0.000 1.163 6 D HN 0.129 nan 8.370 nan 0.000 0.472 7 P HA -0.094 nan 4.420 nan 0.000 0.228 7 P C 0.884 178.194 177.300 0.016 0.000 1.151 7 P CA 0.591 63.698 63.100 0.012 0.000 0.770 7 P CB 0.334 32.040 31.700 0.010 0.000 0.786 8 R N -0.348 120.157 120.500 0.009 0.000 2.236 8 R HA 0.080 4.420 4.340 0.001 0.000 0.208 8 R C 0.560 176.875 176.300 0.025 0.000 1.036 8 R CA 0.197 56.306 56.100 0.014 0.000 1.001 8 R CB -0.183 30.116 30.300 -0.000 0.000 0.896 8 R HN 0.059 nan 8.270 nan 0.000 0.464 9 V N 1.363 121.287 119.914 0.017 0.000 2.381 9 V HA 0.083 4.204 4.120 0.001 0.000 0.257 9 V C 1.253 177.387 176.094 0.067 0.000 1.057 9 V CA 0.306 62.623 62.300 0.029 0.000 1.013 9 V CB 0.885 32.711 31.823 0.005 0.000 1.069 9 V HN 0.372 nan 8.190 nan 0.000 0.484 10 G N 3.857 112.728 108.800 0.118 0.000 2.887 10 G HA2 0.154 4.114 3.960 0.001 0.000 0.211 10 G HA3 0.154 4.114 3.960 0.001 0.000 0.211 10 G C -0.080 174.960 174.900 0.234 0.000 1.152 10 G CA 0.180 45.364 45.100 0.141 0.000 0.769 10 G HN 0.528 nan 8.290 nan 0.000 0.541 11 F N 0.136 120.120 119.950 0.056 0.000 2.615 11 F HA 0.615 5.142 4.527 0.001 0.000 0.312 11 F C -1.642 174.193 175.800 0.058 0.000 1.119 11 F CA -1.027 57.003 58.000 0.050 0.000 0.979 11 F CB 1.896 40.928 39.000 0.053 0.000 1.266 11 F HN -0.144 nan 8.300 nan 0.000 0.444 12 V N 4.494 124.026 119.914 -0.637 0.000 2.656 12 V HA 0.896 5.016 4.120 0.001 0.000 0.307 12 V C -0.678 174.983 176.094 -0.721 0.000 1.051 12 V CA -0.518 61.446 62.300 -0.560 0.000 0.893 12 V CB 1.709 33.233 31.823 -0.499 0.000 0.999 12 V HN 1.037 nan 8.190 nan 0.000 0.426 13 A N 3.955 126.505 122.820 -0.449 0.000 2.342 13 A HA 0.865 5.186 4.320 0.001 0.000 0.323 13 A C -1.030 176.346 177.584 -0.346 0.000 1.125 13 A CA -0.552 51.257 52.037 -0.380 0.000 0.785 13 A CB 1.738 20.613 19.000 -0.207 0.000 1.221 13 A HN 0.682 nan 8.150 nan 0.000 0.463 14 V N 3.540 123.243 119.914 -0.352 0.000 2.326 14 V HA 0.339 4.459 4.120 0.001 0.000 0.281 14 V C -0.501 175.450 176.094 -0.239 0.000 1.015 14 V CA -0.389 61.779 62.300 -0.220 0.000 0.823 14 V CB 1.225 32.961 31.823 -0.147 0.000 1.009 14 V HN 0.637 nan 8.190 nan 0.000 0.436 15 V N 4.111 123.927 119.914 -0.163 0.000 2.370 15 V HA 0.464 4.584 4.120 0.001 0.000 0.283 15 V C 0.375 176.344 176.094 -0.208 0.000 1.023 15 V CA -0.253 61.911 62.300 -0.226 0.000 0.857 15 V CB 1.733 33.462 31.823 -0.157 0.000 0.985 15 V HN 0.831 nan 8.190 nan 0.000 0.443 16 T N 5.788 120.173 114.554 -0.282 0.000 2.794 16 T HA 0.648 4.999 4.350 0.001 0.000 0.280 16 T C -0.717 173.847 174.700 -0.227 0.000 0.987 16 T CA -0.031 61.991 62.100 -0.130 0.000 0.993 16 T CB 0.593 69.412 68.868 -0.081 0.000 0.939 16 T HN 0.334 nan 8.240 nan 0.000 0.449 17 F N 5.074 125.064 119.950 0.066 0.000 2.403 17 F HA 0.361 4.888 4.527 0.001 0.000 0.355 17 F C -2.053 173.784 175.800 0.061 0.000 1.119 17 F CA -2.728 55.317 58.000 0.076 0.000 1.007 17 F CB 1.581 40.647 39.000 0.111 0.000 1.194 17 F HN 0.275 nan 8.300 nan 0.000 0.443 18 P HA 0.182 nan 4.420 nan 0.000 0.276 18 P C -0.747 176.630 177.300 0.127 0.000 1.253 18 P CA 0.006 63.178 63.100 0.120 0.000 0.766 18 P CB 1.355 33.098 31.700 0.072 0.000 0.845 19 V N 0.481 120.460 119.914 0.108 0.000 3.074 19 V HA 0.501 4.622 4.120 0.001 0.000 0.314 19 V C 0.805 176.938 176.094 0.066 0.000 1.117 19 V CA -0.829 61.525 62.300 0.090 0.000 1.014 19 V CB 2.054 33.932 31.823 0.092 0.000 1.057 19 V HN 0.422 nan 8.190 nan 0.000 0.438 20 D N 0.044 120.477 120.400 0.055 0.000 2.349 20 D HA 0.438 5.079 4.640 0.001 0.000 0.215 20 D C 0.609 176.933 176.300 0.039 0.000 1.016 20 D CA 1.021 55.047 54.000 0.043 0.000 0.870 20 D CB 0.612 41.434 40.800 0.037 0.000 0.917 20 D HN 1.400 nan 8.370 nan 0.000 0.524 21 G N -0.208 108.619 108.800 0.044 0.000 2.328 21 G HA2 0.245 4.205 3.960 0.001 0.000 0.295 21 G HA3 0.245 4.205 3.960 0.001 0.000 0.295 21 G C -2.524 172.403 174.900 0.045 0.000 1.413 21 G CA -0.591 44.532 45.100 0.039 0.000 0.817 21 G HN -0.251 nan 8.290 nan 0.000 0.546 22 P HA -0.147 nan 4.420 nan 0.000 0.216 22 P C 2.043 179.373 177.300 0.051 0.000 1.153 22 P CA 2.490 65.616 63.100 0.044 0.000 0.858 22 P CB -0.004 31.714 31.700 0.029 0.000 0.789 23 A N -0.221 122.622 122.820 0.038 0.000 1.883 23 A HA -0.176 4.145 4.320 0.001 0.000 0.217 23 A C 2.390 180.016 177.584 0.069 0.000 1.186 23 A CA 2.687 54.750 52.037 0.044 0.000 0.624 23 A CB -1.949 17.067 19.000 0.027 0.000 0.822 23 A HN 0.218 nan 8.150 nan 0.000 0.444 24 T N 0.027 114.613 114.554 0.054 0.000 2.867 24 T HA -0.139 4.212 4.350 0.001 0.000 0.268 24 T C 2.005 176.734 174.700 0.048 0.000 1.057 24 T CA 1.535 63.663 62.100 0.047 0.000 1.136 24 T CB -0.250 68.644 68.868 0.042 0.000 0.874 24 T HN 0.623 nan 8.240 nan 0.000 0.466 25 Q N 0.188 120.028 119.800 0.066 0.000 2.061 25 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 25 Q C 2.226 178.263 176.000 0.063 0.000 0.984 25 Q CA 1.490 57.333 55.803 0.068 0.000 0.846 25 Q CB -0.326 28.464 28.738 0.087 0.000 0.902 25 Q HN 0.636 nan 8.270 nan 0.000 0.421 26 H N 0.920 119.987 119.070 -0.006 0.000 2.321 26 H HA -0.102 4.455 4.556 0.000 0.000 0.300 26 H C 1.817 177.120 175.328 -0.042 0.000 1.087 26 H CA 1.263 57.299 56.048 -0.021 0.000 1.319 26 H CB 0.405 30.159 29.762 -0.013 0.000 1.379 26 H HN 0.042 nan 8.280 nan 0.000 0.501 27 K N 0.795 121.212 120.400 0.027 0.000 2.063 27 K HA -0.135 4.185 4.320 0.001 0.000 0.208 27 K C 2.355 178.883 176.600 -0.119 0.000 1.048 27 K CA 0.462 56.725 56.287 -0.040 0.000 0.928 27 K CB -0.718 31.786 32.500 0.007 0.000 0.713 27 K HN 0.319 nan 8.250 nan 0.000 0.442 28 L N 1.235 122.388 121.223 -0.117 0.000 2.056 28 L HA -0.113 4.228 4.340 0.001 0.000 0.207 28 L C 2.139 178.833 176.870 -0.295 0.000 1.078 28 L CA 1.333 56.059 54.840 -0.191 0.000 0.749 28 L CB -0.434 41.523 42.059 -0.170 0.000 0.901 28 L HN -0.112 nan 8.230 nan 0.000 0.433 29 V N 0.004 119.750 119.914 -0.280 0.000 2.379 29 V HA -0.215 3.906 4.120 0.001 0.000 0.245 29 V C 2.506 178.370 176.094 -0.383 0.000 1.044 29 V CA 1.409 63.488 62.300 -0.368 0.000 1.036 29 V CB -0.422 31.270 31.823 -0.217 0.000 0.664 29 V HN 0.421 nan 8.190 nan 0.000 0.453 30 E N -0.150 119.834 120.200 -0.360 0.000 2.058 30 E HA -0.266 4.085 4.350 0.001 0.000 0.194 30 E C 2.152 178.615 176.600 -0.229 0.000 0.997 30 E CA 1.671 57.882 56.400 -0.316 0.000 0.801 30 E CB -0.207 29.285 29.700 -0.346 0.000 0.746 30 E HN 0.419 nan 8.360 nan 0.000 0.450 31 L N 0.950 122.047 121.223 -0.211 0.000 1.976 31 L HA -0.129 4.212 4.340 0.001 0.000 0.209 31 L C 2.266 179.021 176.870 -0.191 0.000 1.071 31 L CA 2.299 57.044 54.840 -0.158 0.000 0.746 31 L CB -0.782 41.201 42.059 -0.127 0.000 0.890 31 L HN 0.038 nan 8.230 nan 0.000 0.432 32 A N -1.456 121.176 122.820 -0.313 0.000 1.978 32 A HA -0.215 4.106 4.320 0.001 0.000 0.220 32 A C 2.056 179.425 177.584 -0.357 0.000 1.170 32 A CA 2.203 54.007 52.037 -0.389 0.000 0.636 32 A CB -1.299 17.216 19.000 -0.808 0.000 0.810 32 A HN 0.657 nan 8.150 nan 0.000 0.448 33 T N -3.960 110.385 114.554 -0.349 0.000 3.176 33 T HA 0.398 4.748 4.350 0.001 0.000 0.263 33 T C 1.525 176.147 174.700 -0.129 0.000 1.021 33 T CA 0.829 62.802 62.100 -0.212 0.000 0.905 33 T CB 0.129 68.880 68.868 -0.195 0.000 1.057 33 T HN 0.391 nan 8.240 nan 0.000 0.558 34 G N 2.304 111.033 108.800 -0.118 0.000 2.649 34 G HA2 0.090 4.050 3.960 0.001 0.000 0.220 34 G HA3 0.090 4.050 3.960 0.001 0.000 0.220 34 G C 1.314 176.192 174.900 -0.037 0.000 1.189 34 G CA 0.986 46.042 45.100 -0.073 0.000 0.777 34 G HN 1.512 nan 8.290 nan 0.000 0.602 35 G N -2.402 106.389 108.800 -0.015 0.000 2.624 35 G HA2 -0.166 3.795 3.960 0.001 0.000 0.190 35 G HA3 -0.166 3.795 3.960 0.001 0.000 0.190 35 G C 1.085 176.006 174.900 0.036 0.000 1.008 35 G CA 0.673 45.775 45.100 0.003 0.000 0.731 35 G HN 1.077 nan 8.290 nan 0.000 0.478 36 V N 0.731 120.676 119.914 0.052 0.000 3.506 36 V HA 0.230 4.351 4.120 0.001 0.000 0.263 36 V C 2.070 178.285 176.094 0.202 0.000 1.203 36 V CA 2.180 64.538 62.300 0.098 0.000 1.133 36 V CB 0.532 32.398 31.823 0.071 0.000 0.802 36 V HN 0.270 nan 8.190 nan 0.000 0.459 37 Q N -0.037 119.853 119.800 0.149 0.000 2.365 37 Q HA 0.086 4.427 4.340 0.001 0.000 0.203 37 Q C 1.843 177.803 176.000 -0.067 0.000 0.929 37 Q CA 0.277 56.157 55.803 0.128 0.000 0.948 37 Q CB -0.026 28.730 28.738 0.030 0.000 1.043 37 Q HN 0.601 nan 8.270 nan 0.000 0.505 38 E N -0.278 119.936 120.200 0.024 0.000 2.333 38 E HA -0.168 4.183 4.350 0.001 0.000 0.198 38 E C 1.395 177.964 176.600 -0.051 0.000 1.007 38 E CA 0.655 57.033 56.400 -0.036 0.000 0.845 38 E CB -0.160 29.558 29.700 0.030 0.000 0.766 38 E HN 0.623 nan 8.360 nan 0.000 0.507 39 W N 0.740 122.030 121.300 -0.016 0.000 2.392 39 W HA -0.108 4.553 4.660 0.001 0.000 0.279 39 W C 1.519 178.019 176.519 -0.031 0.000 1.225 39 W CA 0.403 57.745 57.345 -0.006 0.000 1.233 39 W CB -1.085 28.383 29.460 0.013 0.000 1.122 39 W HN -0.042 nan 8.180 nan 0.000 0.561 40 I N 1.812 121.660 120.570 -1.204 0.000 2.335 40 I HA -0.295 3.875 4.170 0.001 0.000 0.251 40 I C 2.787 178.320 176.117 -0.974 0.000 1.129 40 I CA 1.600 62.143 61.300 -1.262 0.000 1.402 40 I CB -0.546 36.694 38.000 -1.267 0.000 1.069 40 I HN -0.100 nan 8.210 nan 0.000 0.424 41 R N 0.831 120.971 120.500 -0.601 0.000 2.152 41 R HA -0.154 4.187 4.340 0.001 0.000 0.232 41 R C 1.402 177.677 176.300 -0.043 0.000 1.117 41 R CA 1.186 57.131 56.100 -0.258 0.000 0.981 41 R CB -0.295 29.954 30.300 -0.086 0.000 0.870 41 R HN 0.501 nan 8.270 nan 0.000 0.451 42 E N 0.394 120.574 120.200 -0.034 0.000 2.463 42 E HA 0.078 4.428 4.350 0.001 0.000 0.193 42 E C -0.425 176.242 176.600 0.111 0.000 1.041 42 E CA -0.224 56.215 56.400 0.066 0.000 0.879 42 E CB 0.747 30.499 29.700 0.088 0.000 0.997 42 E HN -0.023 nan 8.360 nan 0.000 0.478 43 V N 3.737 123.701 119.914 0.084 0.000 2.585 43 V HA 0.040 4.161 4.120 0.001 0.000 0.296 43 V C -2.074 174.173 176.094 0.255 0.000 1.035 43 V CA -1.402 61.026 62.300 0.214 0.000 1.084 43 V CB 0.184 32.170 31.823 0.271 0.000 0.953 43 V HN 0.036 nan 8.190 nan 0.000 0.483 44 P HA 0.210 nan 4.420 nan 0.000 0.264 44 P C 0.965 178.425 177.300 0.267 0.000 1.193 44 P CA 1.283 64.502 63.100 0.199 0.000 0.763 44 P CB 0.558 32.351 31.700 0.155 0.000 0.810 45 G N 2.331 111.268 108.800 0.228 0.000 2.225 45 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 45 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 45 G C 0.022 175.107 174.900 0.308 0.000 0.988 45 G CA -0.269 44.993 45.100 0.271 0.000 0.625 45 G HN 0.559 nan 8.290 nan 0.000 0.527 46 F N 1.660 121.645 119.950 0.058 0.000 2.495 46 F HA 0.634 5.162 4.527 0.001 0.000 0.365 46 F C 1.209 176.803 175.800 -0.343 0.000 1.090 46 F CA -0.206 57.545 58.000 -0.416 0.000 1.235 46 F CB 0.517 39.233 39.000 -0.473 0.000 1.119 46 F HN -0.041 nan 8.300 nan 0.000 0.562 47 L N 3.462 123.918 121.223 -1.280 0.000 2.547 47 L HA 0.285 4.625 4.340 0.001 0.000 0.218 47 L C 0.084 176.205 176.870 -1.248 0.000 1.048 47 L CA 0.489 54.765 54.840 -0.940 0.000 0.859 47 L CB 0.053 41.812 42.059 -0.500 0.000 1.128 47 L HN 0.727 nan 8.230 nan 0.000 0.483 48 S N -0.820 113.919 115.700 -1.602 0.000 2.597 48 S HA 0.728 5.199 4.470 0.001 0.000 0.274 48 S C -1.335 172.936 174.600 -0.549 0.000 1.132 48 S CA -0.379 57.277 58.200 -0.907 0.000 0.835 48 S CB 1.875 64.846 63.200 -0.383 0.000 1.092 48 S HN 0.101 nan 8.310 nan 0.000 0.457 49 A N 1.308 124.084 122.820 -0.073 0.000 2.375 49 A HA 0.802 5.123 4.320 0.001 0.000 0.295 49 A C -0.517 177.088 177.584 0.035 0.000 1.066 49 A CA -0.646 51.407 52.037 0.027 0.000 0.722 49 A CB 1.505 20.625 19.000 0.199 0.000 1.206 49 A HN 0.898 nan 8.150 nan 0.000 0.435 50 T N 2.676 117.218 114.554 -0.020 0.000 2.815 50 T HA 0.490 4.841 4.350 0.001 0.000 0.289 50 T C -1.214 173.412 174.700 -0.123 0.000 1.000 50 T CA 0.072 62.155 62.100 -0.027 0.000 0.958 50 T CB 0.167 69.022 68.868 -0.023 0.000 0.944 50 T HN 0.414 nan 8.240 nan 0.000 0.442 51 Y N 2.763 123.015 120.300 -0.080 0.000 2.320 51 Y HA 0.471 5.022 4.550 0.001 0.000 0.334 51 Y C 0.648 176.467 175.900 -0.136 0.000 1.055 51 Y CA -0.435 57.668 58.100 0.006 0.000 1.143 51 Y CB 0.828 39.287 38.460 -0.001 0.000 1.193 51 Y HN 0.668 nan 8.280 nan 0.000 0.477 52 H N 0.697 119.867 119.070 0.167 0.000 2.679 52 H HA 0.760 5.316 4.556 0.001 0.000 0.367 52 H C -0.904 174.495 175.328 0.117 0.000 1.162 52 H CA -1.168 54.946 56.048 0.109 0.000 1.181 52 H CB 1.543 31.340 29.762 0.058 0.000 1.693 52 H HN 0.679 nan 8.280 nan 0.000 0.538 53 A N 1.390 124.338 122.820 0.215 0.000 2.288 53 A HA 0.501 4.822 4.320 0.001 0.000 0.320 53 A C 0.006 177.667 177.584 0.128 0.000 1.217 53 A CA -0.751 51.379 52.037 0.154 0.000 0.840 53 A CB 0.140 19.208 19.000 0.114 0.000 1.179 53 A HN 0.803 nan 8.150 nan 0.000 0.504 54 S N 1.938 117.701 115.700 0.105 0.000 2.560 54 S HA 0.144 4.615 4.470 0.001 0.000 0.284 54 S C 1.393 176.028 174.600 0.057 0.000 1.327 54 S CA 0.316 58.558 58.200 0.069 0.000 1.055 54 S CB 0.570 63.802 63.200 0.053 0.000 0.868 54 S HN 1.399 nan 8.310 nan 0.000 0.506 55 T N -0.951 113.629 114.554 0.042 0.000 2.833 55 T HA -0.203 4.148 4.350 0.001 0.000 0.269 55 T C 1.114 175.832 174.700 0.031 0.000 1.054 55 T CA 1.381 63.502 62.100 0.035 0.000 1.135 55 T CB -0.872 68.011 68.868 0.024 0.000 0.869 55 T HN 0.818 nan 8.240 nan 0.000 0.466 56 D N 1.207 121.624 120.400 0.029 0.000 2.363 56 D HA 0.175 4.815 4.640 0.001 0.000 0.226 56 D C 1.715 178.033 176.300 0.031 0.000 1.020 56 D CA 0.718 54.733 54.000 0.026 0.000 0.892 56 D CB -1.024 39.788 40.800 0.021 0.000 0.900 56 D HN 0.686 nan 8.370 nan 0.000 0.531 57 G N -0.148 108.676 108.800 0.040 0.000 2.162 57 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 57 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 57 G C 1.024 175.956 174.900 0.052 0.000 0.976 57 G CA 1.021 46.149 45.100 0.046 0.000 0.655 57 G HN 0.685 nan 8.290 nan 0.000 0.533 58 T N -3.284 111.301 114.554 0.052 0.000 3.069 58 T HA 0.724 5.074 4.350 0.001 0.000 0.252 58 T C 0.752 175.497 174.700 0.074 0.000 1.053 58 T CA 1.228 63.361 62.100 0.055 0.000 0.964 58 T CB 0.773 69.667 68.868 0.043 0.000 1.005 58 T HN 1.848 nan 8.240 nan 0.000 0.532 59 A N 0.285 123.158 122.820 0.088 0.000 2.594 59 A HA 0.715 5.035 4.320 0.001 0.000 0.295 59 A C -1.420 176.257 177.584 0.155 0.000 1.071 59 A CA -0.716 51.393 52.037 0.120 0.000 0.685 59 A CB 1.810 20.864 19.000 0.090 0.000 1.285 59 A HN 0.215 nan 8.150 nan 0.000 0.405 60 V N 1.222 121.274 119.914 0.231 0.000 2.495 60 V HA 0.607 4.727 4.120 0.001 0.000 0.298 60 V C -0.667 175.649 176.094 0.370 0.000 1.031 60 V CA -0.480 61.989 62.300 0.281 0.000 0.871 60 V CB 1.640 33.611 31.823 0.248 0.000 0.988 60 V HN 0.731 nan 8.190 nan 0.000 0.432 61 V N 4.107 124.203 119.914 0.302 0.000 2.531 61 V HA 0.476 4.597 4.120 0.001 0.000 0.301 61 V C -0.382 175.846 176.094 0.225 0.000 1.034 61 V CA -0.749 61.677 62.300 0.211 0.000 0.865 61 V CB 2.051 33.902 31.823 0.046 0.000 0.995 61 V HN 0.875 nan 8.190 nan 0.000 0.424 62 N N 3.461 122.218 118.700 0.096 0.000 2.444 62 N HA 0.245 4.985 4.740 0.001 0.000 0.262 62 N C -1.246 174.254 175.510 -0.015 0.000 0.974 62 N CA -0.400 52.552 53.050 -0.164 0.000 0.933 62 N CB 0.927 39.181 38.487 -0.388 0.000 1.137 62 N HN 0.661 nan 8.380 nan 0.000 0.498 63 Y N 3.271 123.544 120.300 -0.046 0.000 2.367 63 Y HA 0.600 5.150 4.550 0.001 0.000 0.342 63 Y C -0.741 175.111 175.900 -0.080 0.000 0.979 63 Y CA -0.760 57.309 58.100 -0.052 0.000 1.161 63 Y CB 0.543 39.009 38.460 0.010 0.000 1.155 63 Y HN 0.602 nan 8.280 nan 0.000 0.503 64 A N 6.639 129.233 122.820 -0.377 0.000 2.330 64 A HA 0.522 4.842 4.320 0.001 0.000 0.313 64 A C -1.136 176.184 177.584 -0.440 0.000 1.124 64 A CA -0.850 51.010 52.037 -0.295 0.000 0.774 64 A CB 0.942 19.964 19.000 0.037 0.000 1.198 64 A HN 0.831 nan 8.150 nan 0.000 0.465 65 Q N 0.915 120.391 119.800 -0.541 0.000 2.271 65 Q HA 0.505 4.846 4.340 0.001 0.000 0.258 65 Q C -1.621 174.003 176.000 -0.626 0.000 0.936 65 Q CA 0.068 55.606 55.803 -0.441 0.000 0.909 65 Q CB 1.782 30.319 28.738 -0.335 0.000 1.253 65 Q HN 0.744 nan 8.270 nan 0.000 0.440 66 W N 0.436 121.696 121.300 -0.068 0.000 2.950 66 W HA 0.297 4.957 4.660 0.000 0.000 0.340 66 W C 0.789 177.347 176.519 0.065 0.000 1.139 66 W CA -0.525 56.850 57.345 0.050 0.000 1.188 66 W CB 1.264 30.876 29.460 0.252 0.000 1.426 66 W HN 0.643 nan 8.180 nan 0.000 0.531 67 E N 0.739 121.124 120.200 0.307 0.000 2.150 67 E HA -0.055 4.296 4.350 0.001 0.000 0.193 67 E C 0.479 177.197 176.600 0.195 0.000 0.985 67 E CA 1.174 57.687 56.400 0.189 0.000 0.814 67 E CB 0.258 30.042 29.700 0.139 0.000 0.752 67 E HN 0.339 nan 8.360 nan 0.000 0.466 68 S N -1.294 114.537 115.700 0.218 0.000 2.587 68 S HA 0.139 4.610 4.470 0.001 0.000 0.269 68 S C 0.359 174.836 174.600 -0.205 0.000 1.154 68 S CA -0.947 57.291 58.200 0.062 0.000 0.824 68 S CB 1.750 64.956 63.200 0.010 0.000 1.118 68 S HN -0.030 nan 8.310 nan 0.000 0.462 69 E N 0.409 120.292 120.200 -0.528 0.000 2.150 69 E HA -0.171 4.180 4.350 0.001 0.000 0.193 69 E C 1.402 177.663 176.600 -0.566 0.000 0.985 69 E CA 1.521 57.259 56.400 -1.103 0.000 0.814 69 E CB -0.156 29.001 29.700 -0.906 0.000 0.752 69 E HN 0.685 nan 8.360 nan 0.000 0.466 70 Q N 0.199 119.824 119.800 -0.292 0.000 2.119 70 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 70 Q C 2.119 178.033 176.000 -0.143 0.000 0.972 70 Q CA 1.671 57.364 55.803 -0.184 0.000 0.847 70 Q CB -0.389 28.288 28.738 -0.100 0.000 0.903 70 Q HN 0.325 nan 8.270 nan 0.000 0.433 71 A N -0.115 122.662 122.820 -0.072 0.000 1.917 71 A HA -0.251 4.070 4.320 0.001 0.000 0.219 71 A C 1.961 179.463 177.584 -0.136 0.000 1.182 71 A CA 1.690 53.751 52.037 0.040 0.000 0.633 71 A CB -0.861 18.300 19.000 0.268 0.000 0.819 71 A HN 0.545 nan 8.150 nan 0.000 0.448 72 Y N 0.112 120.041 120.300 -0.618 0.000 2.184 72 Y HA -0.095 4.455 4.550 0.001 0.000 0.290 72 Y C 2.511 178.165 175.900 -0.410 0.000 1.129 72 Y CA 1.942 59.421 58.100 -1.036 0.000 1.144 72 Y CB -0.359 37.428 38.460 -1.122 0.000 0.995 72 Y HN 0.307 nan 8.280 nan 0.000 0.513 73 R N -0.517 119.732 120.500 -0.418 0.000 2.066 73 R HA -0.078 4.262 4.340 0.001 0.000 0.232 73 R C 1.612 177.746 176.300 -0.277 0.000 1.131 73 R CA 2.099 57.975 56.100 -0.374 0.000 0.955 73 R CB -0.361 29.785 30.300 -0.257 0.000 0.851 73 R HN 0.329 nan 8.270 nan 0.000 0.432 74 V N 0.671 120.473 119.914 -0.186 0.000 2.599 74 V HA -0.018 4.102 4.120 0.001 0.000 0.237 74 V C 1.659 177.725 176.094 -0.045 0.000 1.081 74 V CA 1.374 63.608 62.300 -0.110 0.000 1.107 74 V CB -0.604 31.171 31.823 -0.080 0.000 0.808 74 V HN 0.406 nan 8.190 nan 0.000 0.486 75 N N -0.111 118.597 118.700 0.013 0.000 2.137 75 N HA -0.223 4.517 4.740 0.001 0.000 0.190 75 N C 1.758 177.401 175.510 0.223 0.000 1.017 75 N CA 1.844 54.968 53.050 0.124 0.000 0.859 75 N CB -0.134 38.463 38.487 0.184 0.000 1.002 75 N HN 0.471 nan 8.380 nan 0.000 0.428 76 F N 0.956 120.900 119.950 -0.009 0.000 2.222 76 F HA 0.262 4.790 4.527 0.001 0.000 0.285 76 F C 2.299 178.088 175.800 -0.018 0.000 1.068 76 F CA 0.956 58.982 58.000 0.044 0.000 1.265 76 F CB -0.742 38.187 39.000 -0.119 0.000 1.087 76 F HN -0.132 nan 8.300 nan 0.000 0.511 77 G N -0.357 108.261 108.800 -0.302 0.000 2.448 77 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 77 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 77 G C 1.609 176.352 174.900 -0.261 0.000 1.135 77 G CA 0.628 45.486 45.100 -0.403 0.000 0.784 77 G HN 0.565 nan 8.290 nan 0.000 0.543 78 A N -0.253 122.462 122.820 -0.175 0.000 2.123 78 A HA 0.158 4.479 4.320 0.001 0.000 0.214 78 A C 1.105 178.611 177.584 -0.129 0.000 1.152 78 A CA 0.167 52.126 52.037 -0.129 0.000 0.728 78 A CB -0.067 18.879 19.000 -0.090 0.000 0.814 78 A HN 0.288 nan 8.150 nan 0.000 0.464 79 D N 0.169 120.490 120.400 -0.131 0.000 2.417 79 D HA 0.124 4.764 4.640 0.001 0.000 0.250 79 D C -1.676 174.471 176.300 -0.255 0.000 1.166 79 D CA -1.465 52.435 54.000 -0.166 0.000 0.881 79 D CB 1.220 41.953 40.800 -0.111 0.000 1.164 79 D HN -0.001 nan 8.370 nan 0.000 0.467 80 P HA -0.111 nan 4.420 nan 0.000 0.218 80 P C 1.089 178.215 177.300 -0.289 0.000 1.146 80 P CA 1.052 64.014 63.100 -0.229 0.000 0.813 80 P CB 0.220 31.808 31.700 -0.187 0.000 0.778 81 R N -0.295 119.909 120.500 -0.493 0.000 2.152 81 R HA -0.088 4.252 4.340 0.001 0.000 0.232 81 R C 2.371 178.513 176.300 -0.263 0.000 1.117 81 R CA 1.758 57.484 56.100 -0.624 0.000 0.981 81 R CB -0.756 28.617 30.300 -1.545 0.000 0.870 81 R HN 0.364 nan 8.270 nan 0.000 0.451 82 S N 0.185 115.744 115.700 -0.236 0.000 2.414 82 S HA 0.033 4.503 4.470 0.001 0.000 0.227 82 S C 2.196 176.740 174.600 -0.093 0.000 1.022 82 S CA 0.573 58.681 58.200 -0.154 0.000 0.958 82 S CB 0.078 62.854 63.200 -0.707 0.000 0.797 82 S HN 0.320 nan 8.310 nan 0.000 0.493 83 A N 1.800 124.543 122.820 -0.128 0.000 1.898 83 A HA -0.021 4.299 4.320 0.001 0.000 0.216 83 A C 2.168 179.739 177.584 -0.023 0.000 1.181 83 A CA 1.374 53.372 52.037 -0.065 0.000 0.620 83 A CB -0.792 18.160 19.000 -0.079 0.000 0.819 83 A HN 0.599 nan 8.150 nan 0.000 0.442 84 E N -0.763 119.409 120.200 -0.047 0.000 2.049 84 E HA -0.244 4.106 4.350 0.001 0.000 0.198 84 E C 1.948 178.575 176.600 0.045 0.000 1.007 84 E CA 1.526 57.914 56.400 -0.019 0.000 0.809 84 E CB -0.246 29.417 29.700 -0.062 0.000 0.749 84 E HN 0.481 nan 8.360 nan 0.000 0.450 85 L N 1.239 122.523 121.223 0.102 0.000 2.042 85 L HA -0.197 4.144 4.340 0.001 0.000 0.210 85 L C 2.200 179.172 176.870 0.170 0.000 1.076 85 L CA 1.741 56.688 54.840 0.178 0.000 0.749 85 L CB -0.288 41.961 42.059 0.317 0.000 0.893 85 L HN -0.041 nan 8.230 nan 0.000 0.432 86 R N -0.535 120.062 120.500 0.160 0.000 2.083 86 R HA -0.218 4.123 4.340 0.001 0.000 0.237 86 R C 2.259 178.642 176.300 0.137 0.000 1.137 86 R CA 1.594 57.801 56.100 0.177 0.000 0.951 86 R CB -0.409 29.974 30.300 0.139 0.000 0.851 86 R HN 0.431 nan 8.270 nan 0.000 0.434 87 E N 0.665 120.918 120.200 0.088 0.000 2.085 87 E HA -0.186 4.164 4.350 0.001 0.000 0.194 87 E C 1.782 178.422 176.600 0.068 0.000 0.994 87 E CA 1.686 58.126 56.400 0.067 0.000 0.801 87 E CB -0.211 29.512 29.700 0.038 0.000 0.743 87 E HN 0.347 nan 8.360 nan 0.000 0.453 88 A N 0.596 123.456 122.820 0.066 0.000 1.865 88 A HA -0.188 4.132 4.320 0.001 0.000 0.217 88 A C 2.360 179.976 177.584 0.053 0.000 1.191 88 A CA 1.763 53.831 52.037 0.052 0.000 0.623 88 A CB -0.921 18.109 19.000 0.050 0.000 0.826 88 A HN 0.360 nan 8.150 nan 0.000 0.444 89 L N 0.274 121.545 121.223 0.080 0.000 2.046 89 L HA -0.179 4.161 4.340 0.001 0.000 0.208 89 L C 3.008 179.949 176.870 0.118 0.000 1.077 89 L CA 1.652 56.538 54.840 0.078 0.000 0.747 89 L CB -0.519 41.624 42.059 0.140 0.000 0.896 89 L HN 0.640 nan 8.230 nan 0.000 0.432 90 S N -1.709 114.074 115.700 0.138 0.000 2.447 90 S HA -0.104 4.366 4.470 0.001 0.000 0.233 90 S C 1.849 176.499 174.600 0.084 0.000 1.006 90 S CA 1.227 59.502 58.200 0.125 0.000 0.957 90 S CB -0.175 63.093 63.200 0.112 0.000 0.773 90 S HN 0.307 nan 8.310 nan 0.000 0.507 91 S N 0.861 116.600 115.700 0.064 0.000 2.575 91 S HA 0.351 4.821 4.470 0.001 0.000 0.215 91 S C 0.208 174.830 174.600 0.037 0.000 0.966 91 S CA -0.422 57.805 58.200 0.045 0.000 0.911 91 S CB -0.314 62.907 63.200 0.035 0.000 0.780 91 S HN 0.463 nan 8.310 nan 0.000 0.514 92 L N 4.655 125.900 121.223 0.037 0.000 2.410 92 L HA 0.271 4.612 4.340 0.001 0.000 0.273 92 L C -2.123 174.766 176.870 0.032 0.000 1.152 92 L CA -1.803 53.052 54.840 0.024 0.000 0.855 92 L CB 0.037 42.102 42.059 0.010 0.000 1.129 92 L HN -0.017 nan 8.230 nan 0.000 0.463 93 P HA 0.252 nan 4.420 nan 0.000 0.271 93 P C 0.431 177.750 177.300 0.032 0.000 1.218 93 P CA 0.442 63.559 63.100 0.029 0.000 0.780 93 P CB 1.155 32.869 31.700 0.023 0.000 0.901 94 G N 1.203 110.025 108.800 0.037 0.000 2.213 94 G HA2 -0.198 3.763 3.960 0.001 0.000 0.226 94 G HA3 -0.198 3.763 3.960 0.001 0.000 0.226 94 G C -0.061 174.872 174.900 0.054 0.000 0.992 94 G CA -0.340 44.784 45.100 0.040 0.000 0.632 94 G HN 0.515 nan 8.290 nan 0.000 0.511 95 L N 1.719 122.979 121.223 0.062 0.000 2.367 95 L HA 0.376 4.716 4.340 0.001 0.000 0.275 95 L C 1.669 178.582 176.870 0.073 0.000 1.129 95 L CA -0.480 54.411 54.840 0.085 0.000 0.839 95 L CB 0.787 42.908 42.059 0.104 0.000 1.133 95 L HN 0.115 nan 8.230 nan 0.000 0.453 96 M N 2.926 122.571 119.600 0.076 0.000 2.428 96 M HA 0.287 4.768 4.480 0.001 0.000 0.239 96 M C 0.537 176.870 176.300 0.055 0.000 1.121 96 M CA 0.134 55.469 55.300 0.058 0.000 1.019 96 M CB -0.096 32.536 32.600 0.053 0.000 1.485 96 M HN 0.711 nan 8.290 nan 0.000 0.484 97 G N 0.791 109.632 108.800 0.068 0.000 2.315 97 G HA2 0.351 4.311 3.960 0.001 0.000 0.294 97 G HA3 0.351 4.311 3.960 0.001 0.000 0.294 97 G C -3.217 171.724 174.900 0.067 0.000 1.300 97 G CA -0.812 44.320 45.100 0.055 0.000 0.843 97 G HN -0.080 nan 8.290 nan 0.000 0.527 98 P HA 0.347 nan 4.420 nan 0.000 0.275 98 P C -2.578 174.720 177.300 -0.003 0.000 1.228 98 P CA -1.095 62.032 63.100 0.044 0.000 0.786 98 P CB 0.723 32.442 31.700 0.031 0.000 0.927 99 P HA 0.166 nan 4.420 nan 0.000 0.267 99 P C -0.570 176.600 177.300 -0.217 0.000 1.200 99 P CA 0.193 63.116 63.100 -0.296 0.000 0.772 99 P CB 0.332 31.664 31.700 -0.612 0.000 0.855 100 K N 1.384 121.633 120.400 -0.253 0.000 2.358 100 K HA 0.687 5.007 4.320 0.001 0.000 0.260 100 K C -0.457 175.984 176.600 -0.264 0.000 0.956 100 K CA -0.566 55.608 56.287 -0.190 0.000 0.834 100 K CB 1.573 33.990 32.500 -0.137 0.000 1.102 100 K HN 0.491 nan 8.250 nan 0.000 0.431 101 A N 2.330 124.979 122.820 -0.285 0.000 2.337 101 A HA 0.715 5.035 4.320 0.001 0.000 0.329 101 A C -0.930 176.266 177.584 -0.648 0.000 1.146 101 A CA -0.698 51.040 52.037 -0.498 0.000 0.800 101 A CB 0.965 19.633 19.000 -0.554 0.000 1.220 101 A HN 0.411 nan 8.150 nan 0.000 0.472 102 V N 2.435 121.929 119.914 -0.700 0.000 2.448 102 V HA 0.497 4.617 4.120 0.001 0.000 0.295 102 V C -1.115 174.537 176.094 -0.738 0.000 1.025 102 V CA -0.288 61.675 62.300 -0.561 0.000 0.859 102 V CB 0.950 32.597 31.823 -0.295 0.000 0.988 102 V HN 0.703 nan 8.190 nan 0.000 0.431 103 F N 5.531 125.377 119.950 -0.172 0.000 2.450 103 F HA 0.858 5.385 4.527 0.001 0.000 0.332 103 F C 0.290 175.911 175.800 -0.299 0.000 1.093 103 F CA -0.721 57.086 58.000 -0.322 0.000 1.003 103 F CB 1.775 40.711 39.000 -0.107 0.000 1.151 103 F HN 0.518 nan 8.300 nan 0.000 0.474 104 M N 0.530 119.959 119.600 -0.286 0.000 2.682 104 M HA 0.667 5.147 4.480 0.001 0.000 0.272 104 M C -1.445 174.744 176.300 -0.185 0.000 1.232 104 M CA -0.820 54.381 55.300 -0.166 0.000 0.849 104 M CB 2.484 34.998 32.600 -0.142 0.000 1.695 104 M HN 0.498 nan 8.290 nan 0.000 0.481 105 T N -0.721 113.801 114.554 -0.053 0.000 2.807 105 T HA 0.754 5.104 4.350 0.001 0.000 0.279 105 T C -2.854 171.844 174.700 -0.003 0.000 0.993 105 T CA -1.476 60.620 62.100 -0.006 0.000 0.970 105 T CB 0.974 69.875 68.868 0.055 0.000 0.950 105 T HN 0.586 nan 8.240 nan 0.000 0.441 106 P HA 0.319 nan 4.420 nan 0.000 0.264 106 P C 0.305 177.617 177.300 0.019 0.000 1.193 106 P CA -0.495 62.617 63.100 0.019 0.000 0.763 106 P CB 0.541 32.260 31.700 0.030 0.000 0.810 107 R N 1.209 121.718 120.500 0.014 0.000 2.513 107 R HA 0.397 4.737 4.340 0.001 0.000 0.245 107 R C 0.710 177.015 176.300 0.009 0.000 0.908 107 R CA 0.113 56.220 56.100 0.012 0.000 1.023 107 R CB 1.018 31.324 30.300 0.010 0.000 1.338 107 R HN 0.676 nan 8.270 nan 0.000 0.575 108 G N -0.030 108.774 108.800 0.007 0.000 2.556 108 G HA2 0.576 4.536 3.960 0.001 0.000 0.294 108 G HA3 0.576 4.536 3.960 0.001 0.000 0.294 108 G C -1.901 172.998 174.900 -0.000 0.000 1.516 108 G CA -0.007 45.095 45.100 0.003 0.000 0.824 108 G HN 0.183 nan 8.290 nan 0.000 0.535 109 A N 0.695 123.513 122.820 -0.003 0.000 2.515 109 A HA 0.787 5.108 4.320 0.001 0.000 0.298 109 A C -1.248 176.329 177.584 -0.012 0.000 1.059 109 A CA -0.615 51.416 52.037 -0.009 0.000 0.698 109 A CB 1.512 20.507 19.000 -0.008 0.000 1.289 109 A HN 0.768 nan 8.150 nan 0.000 0.404 110 I N 2.414 122.974 120.570 -0.017 0.000 2.355 110 I HA 0.505 4.675 4.170 0.001 0.000 0.288 110 I C -0.564 175.541 176.117 -0.019 0.000 0.999 110 I CA -0.300 60.990 61.300 -0.016 0.000 1.163 110 I CB 0.534 38.524 38.000 -0.017 0.000 1.316 110 I HN 0.535 nan 8.210 nan 0.000 0.454 111 L N 7.145 128.358 121.223 -0.016 0.000 2.350 111 L HA 0.629 4.970 4.340 0.001 0.000 0.260 111 L C -2.025 174.836 176.870 -0.015 0.000 1.015 111 L CA -1.619 53.210 54.840 -0.018 0.000 0.821 111 L CB 1.616 43.665 42.059 -0.016 0.000 1.370 111 L HN 0.433 nan 8.230 nan 0.000 0.416 112 P HA 0.270 nan 4.420 nan 0.000 0.271 112 P C -0.623 176.670 177.300 -0.011 0.000 1.218 112 P CA -0.346 62.746 63.100 -0.013 0.000 0.780 112 P CB 1.006 32.698 31.700 -0.014 0.000 0.901 113 S N 0.000 115.694 115.700 -0.010 0.000 2.498 113 S HA 0.000 4.471 4.470 0.001 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517