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 3eus_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTPEHVYLCQ RLRQARLDAG LTQADLAERL DKPQSFVAKV ETRERRLDVI DATA SEQUENCE EFAKWMAACE GLDVVSEIVA TIAEGRA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.000 6 R C 0.000 176.327 176.300 0.045 0.000 0.000 6 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 6 R CB 0.000 30.296 30.300 -0.007 0.000 0.000 7 T N 0.517 115.136 114.554 0.109 0.000 2.896 7 T HA 0.555 4.904 4.350 -0.002 0.000 0.297 7 T C -2.058 172.694 174.700 0.086 0.000 1.108 7 T CA -1.548 60.618 62.100 0.110 0.000 1.004 7 T CB 2.494 71.463 68.868 0.168 0.000 1.159 7 T HN 0.164 nan 8.240 nan 0.000 0.499 8 P HA -0.095 nan 4.420 nan 0.000 0.216 8 P C 1.022 178.345 177.300 0.038 0.000 1.150 8 P CA 1.291 64.410 63.100 0.032 0.000 0.837 8 P CB 0.184 31.881 31.700 -0.005 0.000 0.786 9 E N -0.902 119.284 120.200 -0.023 0.000 2.051 9 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 9 E C 2.126 178.674 176.600 -0.087 0.000 0.991 9 E CA 1.278 57.628 56.400 -0.082 0.000 0.799 9 E CB -1.014 28.550 29.700 -0.226 0.000 0.748 9 E HN 0.488 nan 8.360 nan 0.000 0.449 10 H N -0.776 118.297 119.070 0.004 0.000 2.389 10 H HA -0.045 4.510 4.556 -0.002 0.000 0.299 10 H C 1.956 177.272 175.328 -0.019 0.000 1.081 10 H CA 1.220 57.252 56.048 -0.026 0.000 1.345 10 H CB 0.061 29.800 29.762 -0.038 0.000 1.393 10 H HN -0.031 nan 8.280 nan 0.000 0.520 11 V N 0.228 120.214 119.914 0.120 0.000 2.358 11 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 11 V C 1.999 178.133 176.094 0.067 0.000 1.047 11 V CA 1.823 64.167 62.300 0.073 0.000 1.035 11 V CB -0.593 31.270 31.823 0.067 0.000 0.658 11 V HN 0.457 nan 8.190 nan 0.000 0.452 12 Y N 0.580 120.864 120.300 -0.028 0.000 2.145 12 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 12 Y C 2.236 178.109 175.900 -0.045 0.000 1.145 12 Y CA 1.899 59.978 58.100 -0.035 0.000 1.148 12 Y CB -0.388 38.043 38.460 -0.047 0.000 0.981 12 Y HN 0.204 nan 8.280 nan 0.000 0.507 13 L N 0.311 121.463 121.223 -0.119 0.000 1.990 13 L HA -0.260 4.079 4.340 -0.002 0.000 0.213 13 L C 2.756 179.488 176.870 -0.231 0.000 1.072 13 L CA 2.185 56.891 54.840 -0.223 0.000 0.755 13 L CB -1.720 40.245 42.059 -0.157 0.000 0.889 13 L HN 0.594 nan 8.230 nan 0.000 0.432 14 C N -0.280 118.928 119.300 -0.153 0.000 2.398 14 C HA -0.246 4.213 4.460 -0.002 0.000 0.276 14 C C 2.778 177.689 174.990 -0.132 0.000 1.222 14 C CA 1.610 60.541 59.018 -0.144 0.000 1.746 14 C CB -0.928 26.765 27.740 -0.077 0.000 2.039 14 C HN 0.702 nan 8.230 nan 0.000 0.470 15 Q N -0.462 119.255 119.800 -0.137 0.000 2.061 15 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 15 Q C 2.501 178.415 176.000 -0.143 0.000 0.984 15 Q CA 1.386 57.118 55.803 -0.118 0.000 0.846 15 Q CB -0.303 28.367 28.738 -0.114 0.000 0.902 15 Q HN 0.607 nan 8.270 nan 0.000 0.421 16 R N 0.628 120.965 120.500 -0.272 0.000 2.092 16 R HA -0.036 4.303 4.340 -0.002 0.000 0.231 16 R C 2.316 178.573 176.300 -0.071 0.000 1.119 16 R CA 0.845 56.814 56.100 -0.218 0.000 0.970 16 R CB -0.711 29.371 30.300 -0.363 0.000 0.864 16 R HN 0.317 nan 8.270 nan 0.000 0.440 17 L N 0.172 121.333 121.223 -0.104 0.000 2.017 17 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 17 L C 2.842 179.875 176.870 0.271 0.000 1.073 17 L CA 1.549 56.357 54.840 -0.053 0.000 0.745 17 L CB -0.435 41.298 42.059 -0.543 0.000 0.894 17 L HN 0.136 nan 8.230 nan 0.000 0.432 18 R N -0.151 120.436 120.500 0.145 0.000 2.081 18 R HA -0.226 4.112 4.340 -0.002 0.000 0.235 18 R C 2.375 178.748 176.300 0.122 0.000 1.131 18 R CA 1.523 57.726 56.100 0.172 0.000 0.960 18 R CB -0.119 30.231 30.300 0.084 0.000 0.856 18 R HN 0.177 nan 8.270 nan 0.000 0.436 19 Q N 0.230 120.071 119.800 0.068 0.000 2.119 19 Q HA -0.016 4.323 4.340 -0.002 0.000 0.201 19 Q C 1.815 177.853 176.000 0.063 0.000 0.972 19 Q CA 1.962 57.792 55.803 0.045 0.000 0.847 19 Q CB -0.242 28.503 28.738 0.012 0.000 0.903 19 Q HN 0.463 nan 8.270 nan 0.000 0.433 20 A N 0.429 123.309 122.820 0.100 0.000 1.902 20 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 20 A C 2.132 179.771 177.584 0.091 0.000 1.181 20 A CA 1.681 53.783 52.037 0.108 0.000 0.623 20 A CB -0.625 18.471 19.000 0.161 0.000 0.818 20 A HN 0.410 nan 8.150 nan 0.000 0.443 21 R N -0.367 120.209 120.500 0.127 0.000 2.073 21 R HA -0.053 4.286 4.340 -0.002 0.000 0.234 21 R C 1.973 178.280 176.300 0.011 0.000 1.134 21 R CA 1.571 57.688 56.100 0.027 0.000 0.952 21 R CB -0.380 29.937 30.300 0.028 0.000 0.850 21 R HN 0.513 nan 8.270 nan 0.000 0.433 22 L N 0.616 121.859 121.223 0.034 0.000 2.056 22 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 22 L C 1.883 178.760 176.870 0.012 0.000 1.078 22 L CA 1.186 56.037 54.840 0.018 0.000 0.749 22 L CB -0.464 41.610 42.059 0.025 0.000 0.901 22 L HN 0.219 nan 8.230 nan 0.000 0.433 23 D N 0.418 120.829 120.400 0.018 0.000 2.221 23 D HA -0.146 4.493 4.640 -0.002 0.000 0.204 23 D C 1.947 178.249 176.300 0.003 0.000 0.982 23 D CA 1.365 55.373 54.000 0.013 0.000 0.857 23 D CB 0.045 40.856 40.800 0.019 0.000 0.934 23 D HN 0.306 nan 8.370 nan 0.000 0.475 24 A N -0.183 122.635 122.820 -0.003 0.000 2.238 24 A HA 0.396 4.714 4.320 -0.002 0.000 0.208 24 A C 1.671 179.242 177.584 -0.022 0.000 1.177 24 A CA 0.809 52.836 52.037 -0.017 0.000 0.804 24 A CB -0.382 18.598 19.000 -0.033 0.000 0.823 24 A HN 0.204 nan 8.150 nan 0.000 0.482 25 G N -0.657 108.134 108.800 -0.016 0.000 2.249 25 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.273 25 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.273 25 G C -0.082 174.802 174.900 -0.026 0.000 1.036 25 G CA 0.577 45.667 45.100 -0.017 0.000 0.824 25 G HN 0.492 nan 8.290 nan 0.000 0.504 26 L N 0.287 121.488 121.223 -0.036 0.000 2.307 26 L HA 0.543 4.882 4.340 -0.002 0.000 0.284 26 L C 1.125 177.966 176.870 -0.048 0.000 1.023 26 L CA -0.710 54.098 54.840 -0.054 0.000 0.810 26 L CB 1.781 43.786 42.059 -0.090 0.000 1.231 26 L HN 0.211 nan 8.230 nan 0.000 0.423 27 T N 0.695 115.223 114.554 -0.044 0.000 2.748 27 T HA 0.015 4.364 4.350 -0.002 0.000 0.304 27 T C 1.074 175.740 174.700 -0.056 0.000 1.041 27 T CA 0.045 62.122 62.100 -0.037 0.000 1.033 27 T CB 0.835 69.686 68.868 -0.028 0.000 0.995 27 T HN 0.697 nan 8.240 nan 0.000 0.536 28 Q N 1.119 120.895 119.800 -0.040 0.000 2.124 28 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 28 Q C 2.531 178.497 176.000 -0.056 0.000 0.977 28 Q CA 1.559 57.331 55.803 -0.051 0.000 0.850 28 Q CB -0.335 28.395 28.738 -0.012 0.000 0.901 28 Q HN 0.812 nan 8.270 nan 0.000 0.429 29 A N 1.382 124.181 122.820 -0.036 0.000 1.933 29 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 29 A C 1.592 179.147 177.584 -0.049 0.000 1.175 29 A CA 1.658 53.676 52.037 -0.031 0.000 0.628 29 A CB -0.314 18.675 19.000 -0.019 0.000 0.814 29 A HN 0.247 nan 8.150 nan 0.000 0.444 30 D N -0.385 119.980 120.400 -0.060 0.000 2.117 30 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 30 D C 1.866 178.105 176.300 -0.101 0.000 0.982 30 D CA 1.251 55.210 54.000 -0.069 0.000 0.828 30 D CB -0.397 40.365 40.800 -0.063 0.000 0.967 30 D HN 0.356 nan 8.370 nan 0.000 0.464 31 L N 1.229 122.364 121.223 -0.147 0.000 2.017 31 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 31 L C 2.190 178.945 176.870 -0.192 0.000 1.073 31 L CA 1.770 56.470 54.840 -0.233 0.000 0.745 31 L CB -0.864 40.956 42.059 -0.398 0.000 0.894 31 L HN -0.036 nan 8.230 nan 0.000 0.432 32 A N -0.756 121.989 122.820 -0.125 0.000 1.908 32 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 32 A C 2.313 179.864 177.584 -0.055 0.000 1.181 32 A CA 1.959 53.967 52.037 -0.048 0.000 0.627 32 A CB -0.788 18.216 19.000 0.007 0.000 0.818 32 A HN 0.647 nan 8.150 nan 0.000 0.445 33 E N -0.341 119.824 120.200 -0.058 0.000 2.077 33 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 33 E C 2.233 178.797 176.600 -0.061 0.000 0.989 33 E CA 1.233 57.602 56.400 -0.052 0.000 0.800 33 E CB -0.125 29.548 29.700 -0.045 0.000 0.746 33 E HN 0.599 nan 8.360 nan 0.000 0.452 34 R N -0.119 120.335 120.500 -0.078 0.000 2.120 34 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 34 R C 2.319 178.574 176.300 -0.075 0.000 1.123 34 R CA 1.212 57.265 56.100 -0.078 0.000 0.975 34 R CB -0.181 30.060 30.300 -0.099 0.000 0.866 34 R HN 0.302 nan 8.270 nan 0.000 0.446 35 L N -0.084 121.088 121.223 -0.085 0.000 2.558 35 L HA 0.029 4.368 4.340 -0.002 0.000 0.225 35 L C 0.098 176.915 176.870 -0.089 0.000 1.128 35 L CA 0.105 54.899 54.840 -0.077 0.000 0.868 35 L CB -0.126 41.894 42.059 -0.066 0.000 1.006 35 L HN 0.191 nan 8.230 nan 0.000 0.454 36 D N 0.701 121.055 120.400 -0.077 0.000 2.800 36 D HA -0.171 4.468 4.640 -0.002 0.000 0.232 36 D C 0.008 176.252 176.300 -0.094 0.000 1.137 36 D CA 0.853 54.809 54.000 -0.072 0.000 0.718 36 D CB -0.291 40.471 40.800 -0.064 0.000 1.084 36 D HN 0.214 nan 8.370 nan 0.000 0.432 37 K N -0.424 119.919 120.400 -0.095 0.000 2.395 37 K HA 0.636 4.955 4.320 -0.002 0.000 0.245 37 K C -2.556 174.038 176.600 -0.011 0.000 1.017 37 K CA -1.795 54.426 56.287 -0.110 0.000 0.852 37 K CB 1.534 33.868 32.500 -0.276 0.000 1.311 37 K HN -0.097 nan 8.250 nan 0.000 0.452 38 P HA 0.077 nan 4.420 nan 0.000 0.274 38 P C 0.321 177.684 177.300 0.104 0.000 1.246 38 P CA -0.247 62.890 63.100 0.062 0.000 0.795 38 P CB 0.627 32.368 31.700 0.069 0.000 1.006 39 Q N 1.246 121.085 119.800 0.065 0.000 2.135 39 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 39 Q C 1.740 177.793 176.000 0.089 0.000 0.981 39 Q CA 2.386 58.225 55.803 0.060 0.000 0.856 39 Q CB -0.397 28.359 28.738 0.030 0.000 0.902 39 Q HN 0.561 nan 8.270 nan 0.000 0.425 40 S N -0.290 115.468 115.700 0.097 0.000 2.383 40 S HA -0.208 4.260 4.470 -0.002 0.000 0.229 40 S C 1.697 176.382 174.600 0.140 0.000 1.030 40 S CA 1.034 59.293 58.200 0.097 0.000 1.002 40 S CB -0.835 62.415 63.200 0.084 0.000 0.829 40 S HN 0.568 nan 8.310 nan 0.000 0.467 41 F N 2.715 122.701 119.950 0.060 0.000 2.069 41 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 41 F C 2.230 178.130 175.800 0.167 0.000 1.113 41 F CA 1.727 59.787 58.000 0.099 0.000 1.214 41 F CB -0.677 38.379 39.000 0.094 0.000 0.978 41 F HN 0.090 nan 8.300 nan 0.000 0.474 42 V N 0.738 120.719 119.914 0.112 0.000 2.343 42 V HA -0.306 3.812 4.120 -0.002 0.000 0.247 42 V C 2.778 178.921 176.094 0.082 0.000 1.051 42 V CA 1.769 64.115 62.300 0.076 0.000 1.036 42 V CB -1.604 30.211 31.823 -0.013 0.000 0.654 42 V HN 0.540 nan 8.190 nan 0.000 0.451 43 A N -0.244 122.604 122.820 0.047 0.000 1.883 43 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 43 A C 2.307 179.894 177.584 0.005 0.000 1.186 43 A CA 2.152 54.210 52.037 0.035 0.000 0.624 43 A CB -0.448 18.571 19.000 0.031 0.000 0.822 43 A HN 0.541 nan 8.150 nan 0.000 0.444 44 K N -0.615 119.769 120.400 -0.026 0.000 2.155 44 K HA 0.006 4.325 4.320 -0.002 0.000 0.203 44 K C 1.842 178.383 176.600 -0.099 0.000 1.052 44 K CA 1.103 57.361 56.287 -0.048 0.000 0.948 44 K CB -0.238 32.243 32.500 -0.032 0.000 0.728 44 K HN 0.303 nan 8.250 nan 0.000 0.448 45 V N 1.905 121.713 119.914 -0.176 0.000 2.343 45 V HA -0.219 3.899 4.120 -0.002 0.000 0.247 45 V C 1.796 177.798 176.094 -0.153 0.000 1.051 45 V CA 1.777 63.931 62.300 -0.243 0.000 1.036 45 V CB -0.318 31.245 31.823 -0.434 0.000 0.654 45 V HN 0.329 nan 8.190 nan 0.000 0.451 46 E N 0.022 120.196 120.200 -0.043 0.000 2.358 46 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 46 E C 1.969 178.556 176.600 -0.021 0.000 1.010 46 E CA 1.298 57.693 56.400 -0.008 0.000 0.856 46 E CB -0.070 29.681 29.700 0.085 0.000 0.795 46 E HN 0.777 nan 8.360 nan 0.000 0.504 47 T N -2.078 112.460 114.554 -0.027 0.000 3.144 47 T HA 0.186 4.535 4.350 -0.002 0.000 0.249 47 T C 0.793 175.470 174.700 -0.038 0.000 1.089 47 T CA -0.352 61.733 62.100 -0.024 0.000 0.989 47 T CB 0.077 68.936 68.868 -0.015 0.000 0.992 47 T HN 0.060 nan 8.240 nan 0.000 0.540 48 R N 0.356 120.821 120.500 -0.059 0.000 3.951 48 R HA -0.172 4.167 4.340 -0.002 0.000 0.352 48 R C 0.620 176.877 176.300 -0.071 0.000 1.178 48 R CA 1.283 57.341 56.100 -0.069 0.000 0.949 48 R CB -1.915 28.354 30.300 -0.052 0.000 1.452 48 R HN 0.612 nan 8.270 nan 0.000 0.540 49 E N 0.295 120.458 120.200 -0.060 0.000 2.435 49 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 49 E C 0.571 177.141 176.600 -0.051 0.000 1.029 49 E CA 0.481 56.852 56.400 -0.049 0.000 0.865 49 E CB 0.154 29.836 29.700 -0.030 0.000 0.833 49 E HN 0.095 nan 8.360 nan 0.000 0.510 50 R N 1.022 121.479 120.500 -0.072 0.000 2.514 50 R HA 0.247 4.586 4.340 -0.002 0.000 0.296 50 R C -1.443 174.808 176.300 -0.081 0.000 1.012 50 R CA -0.460 55.605 56.100 -0.059 0.000 0.897 50 R CB 0.752 31.009 30.300 -0.070 0.000 1.184 50 R HN -0.190 nan 8.270 nan 0.000 0.440 51 R N 3.973 124.445 120.500 -0.047 0.000 2.357 51 R HA 0.413 4.751 4.340 -0.002 0.000 0.296 51 R C -0.253 176.051 176.300 0.006 0.000 1.052 51 R CA -0.629 55.449 56.100 -0.036 0.000 0.988 51 R CB 0.987 31.268 30.300 -0.031 0.000 1.025 51 R HN 0.468 nan 8.270 nan 0.000 0.469 52 L N 2.929 124.150 121.223 -0.003 0.000 2.375 52 L HA 0.148 4.487 4.340 -0.002 0.000 0.271 52 L C 0.475 177.388 176.870 0.072 0.000 1.107 52 L CA -0.571 54.309 54.840 0.066 0.000 0.806 52 L CB 0.823 42.912 42.059 0.049 0.000 1.146 52 L HN 0.709 nan 8.230 nan 0.000 0.447 53 D N 1.416 121.883 120.400 0.112 0.000 2.433 53 D HA 0.088 4.726 4.640 -0.002 0.000 0.255 53 D C 0.891 177.265 176.300 0.123 0.000 1.226 53 D CA -0.627 53.427 54.000 0.090 0.000 1.015 53 D CB 0.755 41.604 40.800 0.082 0.000 1.091 53 D HN 0.156 nan 8.370 nan 0.000 0.527 54 V N -0.211 119.765 119.914 0.103 0.000 2.490 54 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 54 V C 2.136 178.359 176.094 0.214 0.000 1.061 54 V CA 1.142 63.538 62.300 0.160 0.000 1.064 54 V CB -0.687 31.198 31.823 0.105 0.000 0.670 54 V HN 0.464 nan 8.190 nan 0.000 0.461 55 I N 0.212 120.872 120.570 0.150 0.000 2.252 55 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 55 I C 2.421 178.632 176.117 0.157 0.000 1.102 55 I CA 1.264 62.641 61.300 0.128 0.000 1.385 55 I CB -0.732 37.319 38.000 0.085 0.000 1.064 55 I HN 0.346 nan 8.210 nan 0.000 0.414 56 E N -0.360 119.956 120.200 0.192 0.000 2.077 56 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 56 E C 2.146 178.942 176.600 0.327 0.000 0.989 56 E CA 1.302 57.860 56.400 0.264 0.000 0.800 56 E CB -0.345 29.552 29.700 0.329 0.000 0.746 56 E HN 0.399 nan 8.360 nan 0.000 0.452 57 F N 1.780 121.805 119.950 0.124 0.000 2.065 57 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 57 F C 2.223 178.099 175.800 0.128 0.000 1.112 57 F CA 1.640 59.683 58.000 0.072 0.000 1.212 57 F CB -0.616 38.385 39.000 0.001 0.000 0.975 57 F HN -0.035 nan 8.300 nan 0.000 0.476 58 A N 0.329 123.163 122.820 0.022 0.000 1.892 58 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 58 A C 2.271 179.834 177.584 -0.035 0.000 1.188 58 A CA 2.259 54.254 52.037 -0.069 0.000 0.631 58 A CB -0.826 18.204 19.000 0.049 0.000 0.822 58 A HN 0.517 nan 8.150 nan 0.000 0.447 59 K N -1.560 118.875 120.400 0.059 0.000 2.057 59 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 59 K C 1.986 178.650 176.600 0.108 0.000 1.049 59 K CA 1.372 57.700 56.287 0.070 0.000 0.931 59 K CB -0.267 32.281 32.500 0.081 0.000 0.714 59 K HN 0.780 nan 8.250 nan 0.000 0.440 60 W N 1.545 122.822 121.300 -0.039 0.000 2.354 60 W HA -0.171 4.488 4.660 -0.001 0.000 0.315 60 W C 1.608 178.059 176.519 -0.113 0.000 1.206 60 W CA 1.312 58.640 57.345 -0.028 0.000 1.290 60 W CB -0.166 29.312 29.460 0.030 0.000 1.152 60 W HN 0.034 nan 8.180 nan 0.000 0.489 61 M N 0.875 120.547 119.600 0.121 0.000 2.159 61 M HA -0.132 4.346 4.480 -0.002 0.000 0.263 61 M C 2.333 178.609 176.300 -0.039 0.000 1.063 61 M CA 1.795 57.078 55.300 -0.029 0.000 1.110 61 M CB -2.058 30.329 32.600 -0.355 0.000 1.374 61 M HN 0.076 nan 8.290 nan 0.000 0.411 62 A N 0.178 122.969 122.820 -0.048 0.000 1.898 62 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 62 A C 2.415 179.977 177.584 -0.038 0.000 1.181 62 A CA 1.925 53.939 52.037 -0.038 0.000 0.620 62 A CB -0.860 18.122 19.000 -0.030 0.000 0.819 62 A HN 0.466 nan 8.150 nan 0.000 0.442 63 A N -1.355 121.437 122.820 -0.047 0.000 2.019 63 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 63 A C 1.973 179.500 177.584 -0.096 0.000 1.164 63 A CA 1.577 53.565 52.037 -0.082 0.000 0.644 63 A CB -0.981 17.945 19.000 -0.124 0.000 0.805 63 A HN 0.593 nan 8.150 nan 0.000 0.449 64 C N -0.137 119.115 119.300 -0.081 0.000 2.626 64 C HA 0.241 4.699 4.460 -0.002 0.000 0.266 64 C C 0.559 175.533 174.990 -0.026 0.000 1.317 64 C CA 0.094 59.078 59.018 -0.057 0.000 1.716 64 C CB -1.579 26.156 27.740 -0.009 0.000 1.819 64 C HN 0.716 nan 8.230 nan 0.000 0.578 65 E N -0.716 119.468 120.200 -0.027 0.000 2.513 65 E HA -0.184 4.165 4.350 -0.002 0.000 0.257 65 E C 0.799 177.394 176.600 -0.010 0.000 1.098 65 E CA 0.447 56.836 56.400 -0.019 0.000 0.752 65 E CB -1.689 28.000 29.700 -0.018 0.000 1.324 65 E HN 0.782 nan 8.360 nan 0.000 0.403 66 G N -0.073 108.721 108.800 -0.011 0.000 3.774 66 G HA2 0.353 4.312 3.960 -0.002 0.000 0.287 66 G HA3 0.353 4.312 3.960 -0.002 0.000 0.287 66 G C 0.979 175.867 174.900 -0.020 0.000 1.030 66 G CA -0.378 44.720 45.100 -0.004 0.000 0.824 66 G HN 0.154 nan 8.290 nan 0.000 0.518 67 L N 0.840 122.047 121.223 -0.025 0.000 2.275 67 L HA -0.028 4.311 4.340 -0.002 0.000 0.215 67 L C 2.388 179.256 176.870 -0.003 0.000 1.119 67 L CA 1.150 55.972 54.840 -0.029 0.000 0.790 67 L CB 0.014 42.059 42.059 -0.024 0.000 0.919 67 L HN 0.296 nan 8.230 nan 0.000 0.443 68 D N -0.236 120.167 120.400 0.005 0.000 2.312 68 D HA -0.129 4.510 4.640 -0.002 0.000 0.211 68 D C 1.613 177.930 176.300 0.028 0.000 0.964 68 D CA 1.225 55.235 54.000 0.016 0.000 0.877 68 D CB -0.314 40.494 40.800 0.014 0.000 0.924 68 D HN 0.335 nan 8.370 nan 0.000 0.515 69 V N -2.899 117.034 119.914 0.032 0.000 3.578 69 V HA 0.201 4.320 4.120 -0.002 0.000 0.290 69 V C 2.026 178.170 176.094 0.083 0.000 1.376 69 V CA -0.268 62.064 62.300 0.053 0.000 1.083 69 V CB -0.035 31.817 31.823 0.049 0.000 0.911 69 V HN -0.007 nan 8.190 nan 0.000 0.433 70 V N 1.008 120.969 119.914 0.078 0.000 2.282 70 V HA -0.274 3.844 4.120 -0.002 0.000 0.249 70 V C 2.870 179.066 176.094 0.169 0.000 1.057 70 V CA 2.898 65.286 62.300 0.147 0.000 1.032 70 V CB -0.715 31.166 31.823 0.096 0.000 0.645 70 V HN 0.714 nan 8.190 nan 0.000 0.447 71 S N -1.040 114.725 115.700 0.109 0.000 2.370 71 S HA -0.289 4.180 4.470 -0.002 0.000 0.226 71 S C 2.106 176.757 174.600 0.086 0.000 1.033 71 S CA 2.201 60.453 58.200 0.088 0.000 1.011 71 S CB -0.307 62.929 63.200 0.060 0.000 0.852 71 S HN 0.745 nan 8.310 nan 0.000 0.457 72 E N 0.087 120.341 120.200 0.090 0.000 2.072 72 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 72 E C 2.078 178.760 176.600 0.138 0.000 0.985 72 E CA 1.291 57.747 56.400 0.093 0.000 0.801 72 E CB -0.243 29.511 29.700 0.090 0.000 0.750 72 E HN 0.632 nan 8.360 nan 0.000 0.452 73 I N 0.546 121.224 120.570 0.179 0.000 2.163 73 I HA -0.268 3.900 4.170 -0.002 0.000 0.243 73 I C 2.421 178.656 176.117 0.196 0.000 1.085 73 I CA 0.866 62.317 61.300 0.252 0.000 1.347 73 I CB -0.135 37.999 38.000 0.224 0.000 1.044 73 I HN 0.074 nan 8.210 nan 0.000 0.408 74 V N 0.754 120.741 119.914 0.121 0.000 2.453 74 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 74 V C 2.644 178.744 176.094 0.011 0.000 1.048 74 V CA 1.767 64.085 62.300 0.029 0.000 1.049 74 V CB -0.822 31.021 31.823 0.033 0.000 0.672 74 V HN 0.475 nan 8.190 nan 0.000 0.457 75 A N -0.239 122.598 122.820 0.028 0.000 1.902 75 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 75 A C 2.396 179.961 177.584 -0.032 0.000 1.181 75 A CA 2.529 54.566 52.037 0.000 0.000 0.623 75 A CB -0.924 18.083 19.000 0.011 0.000 0.818 75 A HN 0.493 nan 8.150 nan 0.000 0.443 76 T N 0.251 114.787 114.554 -0.030 0.000 2.777 76 T HA -0.078 4.270 4.350 -0.002 0.000 0.266 76 T C 1.795 176.366 174.700 -0.214 0.000 1.040 76 T CA 1.480 63.491 62.100 -0.148 0.000 1.141 76 T CB -0.397 68.342 68.868 -0.216 0.000 0.868 76 T HN 0.425 nan 8.240 nan 0.000 0.444 77 I N 1.351 121.846 120.570 -0.125 0.000 2.163 77 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 77 I C 2.907 178.955 176.117 -0.116 0.000 1.085 77 I CA 1.264 62.491 61.300 -0.121 0.000 1.347 77 I CB -0.463 37.498 38.000 -0.065 0.000 1.044 77 I HN 0.190 nan 8.210 nan 0.000 0.408 78 A N 0.119 122.887 122.820 -0.086 0.000 1.902 78 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 78 A C 2.110 179.651 177.584 -0.072 0.000 1.181 78 A CA 1.664 53.657 52.037 -0.072 0.000 0.623 78 A CB -0.580 18.389 19.000 -0.052 0.000 0.818 78 A HN 0.449 nan 8.150 nan 0.000 0.443 79 E N -1.455 118.699 120.200 -0.077 0.000 2.511 79 E HA 0.239 4.588 4.350 -0.002 0.000 0.196 79 E C 1.096 177.647 176.600 -0.083 0.000 1.066 79 E CA 0.314 56.671 56.400 -0.071 0.000 0.871 79 E CB -0.204 29.455 29.700 -0.069 0.000 0.863 79 E HN 0.753 nan 8.360 nan 0.000 0.520 80 G N 1.575 110.314 108.800 -0.101 0.000 2.148 80 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.254 80 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.254 80 G C 0.826 175.653 174.900 -0.121 0.000 0.981 80 G CA 0.423 45.463 45.100 -0.100 0.000 0.670 80 G HN 0.286 nan 8.290 nan 0.000 0.528 81 R N 0.041 120.442 120.500 -0.164 0.000 2.334 81 R HA 0.554 4.893 4.340 -0.002 0.000 0.216 81 R C 1.724 177.839 176.300 -0.309 0.000 0.905 81 R CA 0.418 56.406 56.100 -0.187 0.000 1.064 81 R CB 0.336 30.540 30.300 -0.160 0.000 1.046 81 R HN 0.545 nan 8.270 nan 0.000 0.508 82 A N 0.000 122.591 122.820 -0.381 0.000 0.000 82 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 82 A CA 0.000 51.749 52.037 -0.480 0.000 0.000 82 A CB 0.000 18.798 19.000 -0.337 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000