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 1utg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GICPRFAHVI ENLLLGTPSS YETSLKEFEP DDTMKDAGMQ MKKVLDSLPQ DATA SEQUENCE TTRENIMKLT EKIVKSPLCM 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.918 174.900 0.031 0.000 0.000 1 G CA 0.000 45.111 45.100 0.017 0.000 0.000 2 I N 0.814 121.405 120.570 0.035 0.000 2.731 2 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 2 I C -0.586 175.575 176.117 0.073 0.000 1.399 2 I CA -0.960 60.381 61.300 0.067 0.000 1.048 2 I CB 1.838 39.857 38.000 0.032 0.000 1.345 2 I HN 0.465 nan 8.210 nan 0.000 0.425 3 C N 9.089 128.468 119.300 0.133 0.000 2.517 3 C HA 0.106 4.566 4.460 -0.001 0.000 0.403 3 C C -1.233 173.825 174.990 0.114 0.000 1.467 3 C CA -0.513 58.586 59.018 0.135 0.000 1.542 3 C CB 0.065 27.901 27.740 0.159 0.000 2.482 3 C HN 0.626 nan 8.230 nan 0.000 0.610 4 P HA -0.092 nan 4.420 nan 0.000 0.216 4 P C 1.647 178.877 177.300 -0.118 0.000 1.150 4 P CA 1.636 64.694 63.100 -0.071 0.000 0.837 4 P CB -0.016 31.687 31.700 0.005 0.000 0.786 5 R N -2.071 118.520 120.500 0.151 0.000 2.115 5 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 5 R C 2.261 178.813 176.300 0.422 0.000 1.100 5 R CA 0.959 57.254 56.100 0.325 0.000 0.980 5 R CB -0.778 29.730 30.300 0.347 0.000 0.875 5 R HN 0.253 nan 8.270 nan 0.000 0.445 6 F N 0.935 120.989 119.950 0.174 0.000 2.146 6 F HA -0.196 4.331 4.527 0.000 0.000 0.298 6 F C 2.258 178.075 175.800 0.029 0.000 1.096 6 F CA 1.105 59.141 58.000 0.060 0.000 1.275 6 F CB -0.022 38.957 39.000 -0.034 0.000 1.008 6 F HN 0.023 nan 8.300 nan 0.000 0.480 7 A N -0.108 122.651 122.820 -0.102 0.000 1.933 7 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 7 A C 1.923 179.426 177.584 -0.134 0.000 1.175 7 A CA 1.775 53.661 52.037 -0.251 0.000 0.628 7 A CB -1.185 17.653 19.000 -0.271 0.000 0.814 7 A HN 0.552 nan 8.150 nan 0.000 0.444 8 H N -0.464 118.641 119.070 0.059 0.000 2.353 8 H HA -0.087 4.468 4.556 -0.001 0.000 0.300 8 H C 2.345 177.733 175.328 0.099 0.000 1.090 8 H CA 1.555 57.648 56.048 0.074 0.000 1.327 8 H CB -0.857 28.960 29.762 0.092 0.000 1.383 8 H HN 0.261 nan 8.280 nan 0.000 0.508 9 V N 1.471 121.546 119.914 0.269 0.000 2.214 9 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 9 V C 2.733 178.941 176.094 0.191 0.000 1.051 9 V CA 2.186 64.653 62.300 0.280 0.000 1.003 9 V CB -0.735 31.294 31.823 0.345 0.000 0.635 9 V HN 0.256 nan 8.190 nan 0.000 0.447 10 I N -0.258 120.305 120.570 -0.011 0.000 2.194 10 I HA -0.309 3.861 4.170 -0.001 0.000 0.246 10 I C 2.573 178.672 176.117 -0.031 0.000 1.093 10 I CA 2.133 63.377 61.300 -0.094 0.000 1.355 10 I CB -0.453 37.367 38.000 -0.299 0.000 1.046 10 I HN 0.441 nan 8.210 nan 0.000 0.413 11 E N 1.032 121.236 120.200 0.007 0.000 2.077 11 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 11 E C 1.955 178.583 176.600 0.047 0.000 0.989 11 E CA 1.281 57.699 56.400 0.030 0.000 0.800 11 E CB 0.074 29.820 29.700 0.076 0.000 0.746 11 E HN 0.452 nan 8.360 nan 0.000 0.452 12 N N 0.515 119.278 118.700 0.105 0.000 2.216 12 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 12 N C 1.931 177.468 175.510 0.045 0.000 1.017 12 N CA 0.565 53.689 53.050 0.124 0.000 0.861 12 N CB -0.264 38.350 38.487 0.212 0.000 0.986 12 N HN 0.174 nan 8.380 nan 0.000 0.428 13 L N 1.040 122.255 121.223 -0.014 0.000 1.990 13 L HA -0.142 4.197 4.340 -0.001 0.000 0.213 13 L C 1.812 178.563 176.870 -0.198 0.000 1.072 13 L CA 1.611 56.269 54.840 -0.304 0.000 0.755 13 L CB -0.616 41.297 42.059 -0.244 0.000 0.889 13 L HN 0.062 nan 8.230 nan 0.000 0.432 14 L N -1.498 119.663 121.223 -0.103 0.000 2.209 14 L HA 0.035 4.375 4.340 -0.001 0.000 0.207 14 L C 2.030 178.867 176.870 -0.055 0.000 1.094 14 L CA 1.372 56.164 54.840 -0.080 0.000 0.790 14 L CB -0.532 41.491 42.059 -0.061 0.000 0.932 14 L HN 0.315 nan 8.230 nan 0.000 0.447 15 L N -2.472 118.731 121.223 -0.034 0.000 3.039 15 L HA 0.322 4.662 4.340 -0.001 0.000 0.269 15 L C 0.930 177.797 176.870 -0.004 0.000 1.169 15 L CA -0.028 54.802 54.840 -0.017 0.000 0.986 15 L CB 0.784 42.838 42.059 -0.008 0.000 1.377 15 L HN 0.188 nan 8.230 nan 0.000 0.575 16 G N 0.163 108.964 108.800 0.002 0.000 2.705 16 G HA2 0.451 4.410 3.960 -0.001 0.000 0.299 16 G HA3 0.451 4.410 3.960 -0.001 0.000 0.299 16 G C -0.199 174.714 174.900 0.021 0.000 1.315 16 G CA -0.108 45.006 45.100 0.023 0.000 1.045 16 G HN 0.008 nan 8.290 nan 0.000 0.517 17 T N -1.509 113.069 114.554 0.039 0.000 2.868 17 T HA 0.351 4.701 4.350 -0.001 0.000 0.292 17 T C -1.668 173.084 174.700 0.086 0.000 1.028 17 T CA -1.133 60.994 62.100 0.044 0.000 1.059 17 T CB 1.797 70.689 68.868 0.039 0.000 0.991 17 T HN 0.103 nan 8.240 nan 0.000 0.531 18 P HA -0.114 nan 4.420 nan 0.000 0.216 18 P C 1.858 179.253 177.300 0.157 0.000 1.150 18 P CA 1.097 64.285 63.100 0.146 0.000 0.843 18 P CB -0.118 31.638 31.700 0.094 0.000 0.787 19 S N -0.585 115.172 115.700 0.095 0.000 2.359 19 S HA -0.168 4.302 4.470 -0.001 0.000 0.222 19 S C 2.056 176.698 174.600 0.070 0.000 1.038 19 S CA 2.040 60.281 58.200 0.067 0.000 1.051 19 S CB -1.088 62.139 63.200 0.044 0.000 0.944 19 S HN 0.215 nan 8.310 nan 0.000 0.433 20 S N 0.151 115.901 115.700 0.082 0.000 2.402 20 S HA -0.064 4.405 4.470 -0.001 0.000 0.229 20 S C 1.622 176.298 174.600 0.126 0.000 1.021 20 S CA 0.973 59.220 58.200 0.078 0.000 0.974 20 S CB -0.473 62.766 63.200 0.065 0.000 0.800 20 S HN 0.617 nan 8.310 nan 0.000 0.484 21 Y N 2.562 122.882 120.300 0.034 0.000 2.165 21 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 21 Y C 2.389 178.325 175.900 0.059 0.000 1.155 21 Y CA 1.882 60.012 58.100 0.051 0.000 1.164 21 Y CB -0.523 37.963 38.460 0.043 0.000 0.978 21 Y HN 0.313 nan 8.280 nan 0.000 0.513 22 E N -0.428 119.762 120.200 -0.015 0.000 2.051 22 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 22 E C 2.101 178.645 176.600 -0.094 0.000 0.991 22 E CA 2.429 58.761 56.400 -0.113 0.000 0.799 22 E CB -0.305 29.384 29.700 -0.018 0.000 0.748 22 E HN 0.652 nan 8.360 nan 0.000 0.449 23 T N -1.371 113.162 114.554 -0.035 0.000 2.720 23 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 23 T C 2.224 176.903 174.700 -0.034 0.000 1.037 23 T CA 1.670 63.752 62.100 -0.030 0.000 1.144 23 T CB -0.461 68.399 68.868 -0.013 0.000 0.864 23 T HN -0.009 nan 8.240 nan 0.000 0.444 24 S N 1.236 116.927 115.700 -0.014 0.000 2.359 24 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 24 S C 1.859 176.493 174.600 0.057 0.000 1.035 24 S CA 1.042 59.265 58.200 0.038 0.000 1.018 24 S CB -0.612 62.654 63.200 0.110 0.000 0.876 24 S HN 0.307 nan 8.310 nan 0.000 0.448 25 L N 2.284 123.483 121.223 -0.039 0.000 2.046 25 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 25 L C 2.124 179.034 176.870 0.065 0.000 1.077 25 L CA 1.847 56.695 54.840 0.014 0.000 0.747 25 L CB -0.806 41.092 42.059 -0.267 0.000 0.896 25 L HN 0.325 nan 8.230 nan 0.000 0.432 26 K N -0.715 119.671 120.400 -0.023 0.000 2.280 26 K HA -0.214 4.106 4.320 -0.001 0.000 0.202 26 K C 1.808 178.367 176.600 -0.069 0.000 1.047 26 K CA 1.638 57.906 56.287 -0.032 0.000 0.942 26 K CB -0.614 31.860 32.500 -0.043 0.000 0.739 26 K HN 0.264 nan 8.250 nan 0.000 0.457 27 E N 0.333 120.441 120.200 -0.154 0.000 2.097 27 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 27 E C 0.696 177.047 176.600 -0.416 0.000 1.000 27 E CA 1.446 57.630 56.400 -0.359 0.000 0.804 27 E CB -0.218 29.109 29.700 -0.622 0.000 0.740 27 E HN 0.501 nan 8.360 nan 0.000 0.454 28 F N 1.348 121.290 119.950 -0.013 0.000 2.769 28 F HA 0.154 4.681 4.527 -0.001 0.000 0.304 28 F C 0.126 175.913 175.800 -0.022 0.000 1.158 28 F CA 0.407 58.397 58.000 -0.017 0.000 1.398 28 F CB -0.201 38.788 39.000 -0.018 0.000 1.094 28 F HN -0.104 nan 8.300 nan 0.000 0.553 29 E N 0.321 120.568 120.200 0.079 0.000 2.183 29 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 29 E C -2.171 174.463 176.600 0.058 0.000 1.364 29 E CA -0.059 56.368 56.400 0.045 0.000 0.700 29 E CB -1.622 28.095 29.700 0.029 0.000 1.106 29 E HN 0.277 nan 8.360 nan 0.000 0.347 30 P HA 0.004 nan 4.420 nan 0.000 0.268 30 P C 0.054 177.367 177.300 0.022 0.000 1.205 30 P CA 0.137 63.262 63.100 0.041 0.000 0.771 30 P CB 0.627 32.348 31.700 0.034 0.000 0.858 31 D N 1.089 121.499 120.400 0.017 0.000 2.393 31 D HA -0.004 4.636 4.640 -0.001 0.000 0.246 31 D C 0.545 176.851 176.300 0.011 0.000 1.275 31 D CA -0.109 53.898 54.000 0.011 0.000 0.979 31 D CB 0.078 40.883 40.800 0.009 0.000 1.101 31 D HN 0.172 nan 8.370 nan 0.000 0.505 32 D N -0.719 119.687 120.400 0.009 0.000 2.117 32 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 32 D C 1.927 178.235 176.300 0.013 0.000 0.982 32 D CA 1.492 55.498 54.000 0.010 0.000 0.828 32 D CB -0.542 40.263 40.800 0.009 0.000 0.967 32 D HN 0.495 nan 8.370 nan 0.000 0.464 33 T N 0.957 115.518 114.554 0.012 0.000 2.684 33 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 33 T C 2.142 176.853 174.700 0.018 0.000 1.036 33 T CA 1.079 63.187 62.100 0.014 0.000 1.148 33 T CB -0.144 68.731 68.868 0.011 0.000 0.863 33 T HN 0.152 nan 8.240 nan 0.000 0.436 34 M N 0.356 119.966 119.600 0.016 0.000 2.200 34 M HA -0.016 4.464 4.480 -0.001 0.000 0.265 34 M C 2.481 178.797 176.300 0.027 0.000 1.066 34 M CA 1.312 56.624 55.300 0.019 0.000 1.127 34 M CB -0.258 32.349 32.600 0.012 0.000 1.379 34 M HN 0.091 nan 8.290 nan 0.000 0.420 35 K N 0.524 120.936 120.400 0.020 0.000 2.026 35 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 35 K C 1.474 178.097 176.600 0.038 0.000 1.048 35 K CA 2.045 58.341 56.287 0.015 0.000 0.929 35 K CB -0.115 32.387 32.500 0.004 0.000 0.713 35 K HN 0.220 nan 8.250 nan 0.000 0.439 36 D N -0.239 120.182 120.400 0.035 0.000 2.117 36 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 36 D C 1.678 178.010 176.300 0.055 0.000 0.987 36 D CA 1.409 55.434 54.000 0.042 0.000 0.829 36 D CB 0.024 40.842 40.800 0.030 0.000 0.961 36 D HN 0.306 nan 8.370 nan 0.000 0.460 37 A N -0.044 122.806 122.820 0.050 0.000 1.933 37 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 37 A C 2.335 179.971 177.584 0.087 0.000 1.175 37 A CA 1.906 53.976 52.037 0.055 0.000 0.628 37 A CB -1.254 17.771 19.000 0.041 0.000 0.814 37 A HN 0.381 nan 8.150 nan 0.000 0.444 38 G N -1.150 107.720 108.800 0.117 0.000 2.403 38 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 38 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 38 G C 1.466 176.550 174.900 0.307 0.000 1.154 38 G CA 1.054 46.288 45.100 0.224 0.000 0.784 38 G HN 0.362 nan 8.290 nan 0.000 0.538 39 M N 0.449 120.182 119.600 0.223 0.000 2.319 39 M HA 0.009 4.489 4.480 -0.001 0.000 0.265 39 M C 2.556 178.924 176.300 0.112 0.000 1.068 39 M CA 0.854 56.280 55.300 0.210 0.000 1.118 39 M CB -0.955 31.732 32.600 0.145 0.000 1.395 39 M HN 0.365 nan 8.290 nan 0.000 0.435 40 Q N -0.056 119.795 119.800 0.084 0.000 2.079 40 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 40 Q C 2.126 178.145 176.000 0.032 0.000 0.974 40 Q CA 1.568 57.400 55.803 0.047 0.000 0.840 40 Q CB -0.390 28.370 28.738 0.036 0.000 0.898 40 Q HN 0.493 nan 8.270 nan 0.000 0.430 41 M N 0.986 120.612 119.600 0.043 0.000 2.080 41 M HA -0.253 4.227 4.480 -0.001 0.000 0.260 41 M C 1.998 178.264 176.300 -0.058 0.000 1.068 41 M CA 1.597 56.899 55.300 0.004 0.000 1.109 41 M CB 0.058 32.674 32.600 0.027 0.000 1.342 41 M HN -0.086 nan 8.290 nan 0.000 0.405 42 K N 0.958 121.302 120.400 -0.093 0.000 2.063 42 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 42 K C 1.948 178.493 176.600 -0.092 0.000 1.048 42 K CA 2.003 58.171 56.287 -0.199 0.000 0.928 42 K CB -0.494 31.870 32.500 -0.226 0.000 0.713 42 K HN 0.478 nan 8.250 nan 0.000 0.442 43 K N 0.324 120.705 120.400 -0.031 0.000 2.057 43 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 43 K C 1.821 178.407 176.600 -0.023 0.000 1.049 43 K CA 1.760 58.039 56.287 -0.014 0.000 0.931 43 K CB -0.130 32.374 32.500 0.006 0.000 0.714 43 K HN 0.124 nan 8.250 nan 0.000 0.440 44 V N -0.823 119.076 119.914 -0.024 0.000 2.488 44 V HA -0.108 4.012 4.120 -0.001 0.000 0.246 44 V C 2.265 178.338 176.094 -0.034 0.000 1.046 44 V CA 1.002 63.289 62.300 -0.022 0.000 1.053 44 V CB -0.606 31.208 31.823 -0.014 0.000 0.679 44 V HN 0.204 nan 8.190 nan 0.000 0.458 45 L N 0.292 121.482 121.223 -0.055 0.000 2.093 45 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 45 L C 2.407 179.244 176.870 -0.056 0.000 1.085 45 L CA 1.882 56.685 54.840 -0.063 0.000 0.755 45 L CB -0.831 41.171 42.059 -0.095 0.000 0.904 45 L HN 0.332 nan 8.230 nan 0.000 0.435 46 D N -0.418 119.947 120.400 -0.058 0.000 2.351 46 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 46 D C 2.253 178.536 176.300 -0.029 0.000 0.968 46 D CA 1.300 55.274 54.000 -0.044 0.000 0.899 46 D CB 0.051 40.827 40.800 -0.039 0.000 0.907 46 D HN 0.352 nan 8.370 nan 0.000 0.514 47 S N -0.472 115.213 115.700 -0.026 0.000 2.453 47 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 47 S C 0.909 175.498 174.600 -0.018 0.000 1.005 47 S CA -0.081 58.108 58.200 -0.018 0.000 0.949 47 S CB 0.023 63.215 63.200 -0.015 0.000 0.774 47 S HN -0.033 nan 8.310 nan 0.000 0.510 48 L N 2.877 124.086 121.223 -0.022 0.000 2.417 48 L HA 0.498 4.838 4.340 -0.001 0.000 0.268 48 L C -2.248 174.610 176.870 -0.020 0.000 1.158 48 L CA -2.308 52.520 54.840 -0.021 0.000 0.819 48 L CB -0.353 41.690 42.059 -0.025 0.000 1.112 48 L HN 0.073 nan 8.230 nan 0.000 0.458 49 P HA 0.024 nan 4.420 nan 0.000 0.268 49 P C 0.541 177.832 177.300 -0.016 0.000 1.208 49 P CA -0.186 62.906 63.100 -0.014 0.000 0.777 49 P CB 0.505 32.198 31.700 -0.012 0.000 0.875 50 Q N 1.094 120.885 119.800 -0.014 0.000 2.045 50 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 50 Q C 1.510 177.502 176.000 -0.014 0.000 0.991 50 Q CA 2.514 58.308 55.803 -0.014 0.000 0.851 50 Q CB -0.551 28.180 28.738 -0.011 0.000 0.911 50 Q HN 0.434 nan 8.270 nan 0.000 0.418 51 T N 0.123 114.670 114.554 -0.012 0.000 2.720 51 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 51 T C 1.777 176.469 174.700 -0.014 0.000 1.037 51 T CA 1.799 63.893 62.100 -0.012 0.000 1.144 51 T CB -0.504 68.358 68.868 -0.010 0.000 0.864 51 T HN 0.448 nan 8.240 nan 0.000 0.444 52 T N 1.818 116.363 114.554 -0.015 0.000 2.708 52 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 52 T C 2.155 176.843 174.700 -0.021 0.000 1.037 52 T CA 1.014 63.103 62.100 -0.017 0.000 1.146 52 T CB -0.181 68.677 68.868 -0.017 0.000 0.865 52 T HN 0.378 nan 8.240 nan 0.000 0.435 53 R N 0.941 121.427 120.500 -0.024 0.000 2.081 53 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 53 R C 2.582 178.866 176.300 -0.026 0.000 1.131 53 R CA 1.325 57.407 56.100 -0.030 0.000 0.960 53 R CB -0.233 30.047 30.300 -0.034 0.000 0.856 53 R HN 0.567 nan 8.270 nan 0.000 0.436 54 E N 0.466 120.653 120.200 -0.021 0.000 2.058 54 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 54 E C 1.727 178.315 176.600 -0.019 0.000 0.997 54 E CA 1.053 57.443 56.400 -0.018 0.000 0.801 54 E CB -0.113 29.579 29.700 -0.013 0.000 0.746 54 E HN 0.313 nan 8.360 nan 0.000 0.450 55 N N 0.707 119.397 118.700 -0.018 0.000 2.244 55 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 55 N C 1.890 177.387 175.510 -0.021 0.000 1.016 55 N CA 0.802 53.842 53.050 -0.017 0.000 0.866 55 N CB -0.097 38.381 38.487 -0.015 0.000 0.980 55 N HN 0.207 nan 8.380 nan 0.000 0.430 56 I N 0.349 120.904 120.570 -0.025 0.000 2.252 56 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 56 I C 2.350 178.446 176.117 -0.036 0.000 1.102 56 I CA 0.799 62.081 61.300 -0.030 0.000 1.385 56 I CB -0.176 37.804 38.000 -0.034 0.000 1.064 56 I HN 0.048 nan 8.210 nan 0.000 0.414 57 M N 1.438 121.016 119.600 -0.036 0.000 2.065 57 M HA -0.224 4.256 4.480 -0.001 0.000 0.259 57 M C 2.146 178.426 176.300 -0.034 0.000 1.069 57 M CA 1.977 57.254 55.300 -0.039 0.000 1.110 57 M CB -0.359 32.221 32.600 -0.033 0.000 1.328 57 M HN -0.051 nan 8.290 nan 0.000 0.405 58 K N -0.372 120.012 120.400 -0.026 0.000 2.103 58 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 58 K C 1.912 178.499 176.600 -0.022 0.000 1.048 58 K CA 1.645 57.919 56.287 -0.021 0.000 0.930 58 K CB -0.781 31.709 32.500 -0.016 0.000 0.716 58 K HN 0.351 nan 8.250 nan 0.000 0.444 59 L N 1.386 122.595 121.223 -0.023 0.000 2.046 59 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 59 L C 1.944 178.797 176.870 -0.027 0.000 1.077 59 L CA 1.973 56.799 54.840 -0.022 0.000 0.747 59 L CB -0.867 41.179 42.059 -0.021 0.000 0.896 59 L HN 0.077 nan 8.230 nan 0.000 0.432 60 T N 0.506 115.037 114.554 -0.038 0.000 2.746 60 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 60 T C 1.579 176.251 174.700 -0.047 0.000 1.039 60 T CA 1.639 63.708 62.100 -0.052 0.000 1.142 60 T CB -0.354 68.466 68.868 -0.080 0.000 0.866 60 T HN 0.654 nan 8.240 nan 0.000 0.444 61 E N 1.589 121.764 120.200 -0.041 0.000 2.150 61 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 61 E C 2.131 178.717 176.600 -0.023 0.000 0.985 61 E CA 0.942 57.322 56.400 -0.034 0.000 0.814 61 E CB -0.244 29.438 29.700 -0.029 0.000 0.752 61 E HN 0.430 nan 8.360 nan 0.000 0.466 62 K N 1.239 121.627 120.400 -0.020 0.000 2.155 62 K HA -0.070 4.250 4.320 -0.001 0.000 0.203 62 K C 2.145 178.738 176.600 -0.011 0.000 1.052 62 K CA 0.750 57.030 56.287 -0.013 0.000 0.948 62 K CB -0.010 32.483 32.500 -0.011 0.000 0.728 62 K HN 0.110 nan 8.250 nan 0.000 0.448 63 I N 1.078 121.640 120.570 -0.014 0.000 2.202 63 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 63 I C 2.187 178.301 176.117 -0.005 0.000 1.091 63 I CA 1.085 62.380 61.300 -0.008 0.000 1.368 63 I CB -0.260 37.735 38.000 -0.008 0.000 1.058 63 I HN 0.072 nan 8.210 nan 0.000 0.410 64 V N -1.723 118.184 119.914 -0.012 0.000 3.078 64 V HA -0.111 4.008 4.120 -0.001 0.000 0.265 64 V C 1.696 177.788 176.094 -0.004 0.000 1.122 64 V CA 1.437 63.733 62.300 -0.006 0.000 1.141 64 V CB -0.793 31.019 31.823 -0.017 0.000 0.735 64 V HN 0.375 nan 8.190 nan 0.000 0.498 65 K N 0.345 120.742 120.400 -0.006 0.000 2.374 65 K HA 0.321 4.641 4.320 -0.001 0.000 0.202 65 K C 0.946 177.545 176.600 -0.002 0.000 1.040 65 K CA 0.082 56.367 56.287 -0.004 0.000 1.085 65 K CB 0.762 33.259 32.500 -0.006 0.000 0.873 65 K HN 0.392 nan 8.250 nan 0.000 0.539 66 S N 1.972 117.671 115.700 -0.001 0.000 2.558 66 S HA 0.006 4.476 4.470 -0.001 0.000 0.287 66 S C -1.706 172.895 174.600 0.002 0.000 1.321 66 S CA -1.085 57.115 58.200 0.000 0.000 1.048 66 S CB 0.632 63.833 63.200 0.001 0.000 0.844 66 S HN -0.027 nan 8.310 nan 0.000 0.512 67 P HA -0.082 nan 4.420 nan 0.000 0.218 67 P C 1.121 178.423 177.300 0.003 0.000 1.148 67 P CA 1.137 64.239 63.100 0.002 0.000 0.822 67 P CB 0.011 31.712 31.700 0.002 0.000 0.784 68 L N -2.061 119.164 121.223 0.003 0.000 2.275 68 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 68 L C 1.553 178.427 176.870 0.006 0.000 1.119 68 L CA 0.995 55.837 54.840 0.004 0.000 0.790 68 L CB -0.762 41.299 42.059 0.004 0.000 0.919 68 L HN 0.056 nan 8.230 nan 0.000 0.443 69 C N -0.968 118.336 119.300 0.007 0.000 2.974 69 C HA 0.275 4.735 4.460 -0.001 0.000 0.282 69 C C 1.443 176.439 174.990 0.010 0.000 1.292 69 C CA -0.792 58.232 59.018 0.010 0.000 1.710 69 C CB -0.836 26.912 27.740 0.013 0.000 2.036 69 C HN 0.322 nan 8.230 nan 0.000 0.629 70 M N 0.000 119.604 119.600 0.007 0.000 2.572 70 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 70 M CA 0.000 55.304 55.300 0.007 0.000 0.988 70 M CB 0.000 32.603 32.600 0.005 0.000 1.302 70 M HN 0.000 nan 8.290 nan 0.000 0.411