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 3ph2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADLATGAKVF SANCAACHAG GINLVNAEKT LKKEALEKFG MNSIVAITTV DATA SEQUENCE VTNGKAGMPA FKGRLTDDQI AAVAAYVLDQ AEKGW 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.008 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 D N 1.466 121.873 120.400 0.011 0.000 2.551 3 D HA 0.357 5.009 4.640 0.020 0.000 0.223 3 D C 1.120 177.433 176.300 0.021 0.000 1.144 3 D CA 0.020 54.027 54.000 0.012 0.000 1.025 3 D CB -0.015 40.789 40.800 0.007 0.000 1.085 3 D HN 0.450 nan 8.370 nan 0.000 0.506 4 L N 1.394 122.635 121.223 0.031 0.000 2.217 4 L HA -0.079 4.273 4.340 0.020 0.000 0.211 4 L C 2.343 179.227 176.870 0.023 0.000 1.107 4 L CA 0.669 55.549 54.840 0.067 0.000 0.783 4 L CB -0.135 41.970 42.059 0.077 0.000 0.919 4 L HN 0.296 nan 8.230 nan 0.000 0.442 5 A N -0.137 122.683 122.820 -0.001 0.000 1.855 5 A HA -0.178 4.154 4.320 0.020 0.000 0.215 5 A C 2.370 179.923 177.584 -0.052 0.000 1.191 5 A CA 2.244 54.266 52.037 -0.025 0.000 0.613 5 A CB -0.884 18.109 19.000 -0.013 0.000 0.829 5 A HN 0.315 nan 8.150 nan 0.000 0.442 6 T N -0.119 114.415 114.554 -0.035 0.000 2.746 6 T HA -0.058 4.304 4.350 0.020 0.000 0.267 6 T C 1.947 176.607 174.700 -0.067 0.000 1.039 6 T CA 1.500 63.577 62.100 -0.039 0.000 1.142 6 T CB -0.657 68.201 68.868 -0.017 0.000 0.866 6 T HN 0.594 nan 8.240 nan 0.000 0.444 7 G N 1.094 109.856 108.800 -0.063 0.000 2.440 7 G HA2 -0.080 3.892 3.960 0.020 0.000 0.218 7 G HA3 -0.080 3.892 3.960 0.020 0.000 0.218 7 G C 1.826 176.504 174.900 -0.370 0.000 1.154 7 G CA 0.935 45.986 45.100 -0.080 0.000 0.767 7 G HN 0.584 nan 8.290 nan 0.000 0.552 8 A N 0.695 123.148 122.820 -0.612 0.000 1.902 8 A HA 0.011 4.343 4.320 0.020 0.000 0.217 8 A C 2.314 179.673 177.584 -0.375 0.000 1.181 8 A CA 1.986 53.437 52.037 -0.977 0.000 0.623 8 A CB -0.331 18.343 19.000 -0.544 0.000 0.818 8 A HN 0.386 nan 8.150 nan 0.000 0.443 9 K N -0.524 119.759 120.400 -0.194 0.000 2.057 9 K HA -0.046 4.286 4.320 0.020 0.000 0.206 9 K C 1.867 178.433 176.600 -0.056 0.000 1.050 9 K CA 1.349 57.584 56.287 -0.085 0.000 0.935 9 K CB -0.340 32.126 32.500 -0.056 0.000 0.715 9 K HN 0.280 nan 8.250 nan 0.000 0.439 10 V N 1.019 120.895 119.914 -0.063 0.000 2.343 10 V HA -0.246 3.886 4.120 0.020 0.000 0.247 10 V C 1.938 178.012 176.094 -0.034 0.000 1.051 10 V CA 1.680 63.953 62.300 -0.044 0.000 1.036 10 V CB -0.474 31.325 31.823 -0.041 0.000 0.654 10 V HN 0.226 nan 8.190 nan 0.000 0.451 11 F N 0.781 120.637 119.950 -0.157 0.000 2.102 11 F HA -0.222 4.314 4.527 0.015 0.000 0.298 11 F C 2.792 178.581 175.800 -0.018 0.000 1.105 11 F CA 1.950 59.910 58.000 -0.065 0.000 1.239 11 F CB -0.363 38.622 39.000 -0.025 0.000 0.991 11 F HN 0.107 nan 8.300 nan 0.000 0.474 12 S N -0.273 115.510 115.700 0.138 0.000 2.370 12 S HA -0.180 4.302 4.470 0.020 0.000 0.226 12 S C 2.107 176.702 174.600 -0.008 0.000 1.033 12 S CA 1.260 59.513 58.200 0.087 0.000 1.011 12 S CB -0.649 62.596 63.200 0.075 0.000 0.852 12 S HN 0.466 nan 8.310 nan 0.000 0.457 13 A N 0.618 123.423 122.820 -0.024 0.000 2.123 13 A HA 0.202 4.534 4.320 0.020 0.000 0.214 13 A C 1.790 179.359 177.584 -0.024 0.000 1.152 13 A CA 0.768 52.794 52.037 -0.018 0.000 0.728 13 A CB -0.120 18.877 19.000 -0.005 0.000 0.814 13 A HN 0.653 nan 8.150 nan 0.000 0.464 14 N N -2.156 116.495 118.700 -0.082 0.000 2.266 14 N HA 0.050 4.802 4.740 0.020 0.000 0.217 14 N C 0.689 176.115 175.510 -0.140 0.000 1.211 14 N CA 0.884 53.905 53.050 -0.049 0.000 0.881 14 N CB 0.746 39.169 38.487 -0.107 0.000 1.153 14 N HN 0.473 nan 8.380 nan 0.000 0.489 15 C N 0.039 119.111 119.300 -0.380 0.000 3.095 15 C HA 0.422 4.894 4.460 0.020 0.000 0.472 15 C C 2.625 177.296 174.990 -0.532 0.000 1.348 15 C CA -0.066 58.632 59.018 -0.534 0.000 2.206 15 C CB -0.348 26.756 27.740 -1.059 0.000 3.088 15 C HN 0.359 nan 8.230 nan 0.000 0.599 16 A N 1.472 123.961 122.820 -0.553 0.000 2.019 16 A HA 0.134 4.466 4.320 0.020 0.000 0.219 16 A C 2.283 179.815 177.584 -0.088 0.000 1.164 16 A CA 1.870 53.791 52.037 -0.194 0.000 0.644 16 A CB -0.714 18.300 19.000 0.022 0.000 0.805 16 A HN 0.609 nan 8.150 nan 0.000 0.449 17 A N -1.603 121.157 122.820 -0.099 0.000 2.024 17 A HA -0.162 4.170 4.320 0.020 0.000 0.220 17 A C 1.941 179.467 177.584 -0.096 0.000 1.164 17 A CA 1.875 53.871 52.037 -0.068 0.000 0.643 17 A CB -0.756 18.215 19.000 -0.047 0.000 0.806 17 A HN 0.648 nan 8.150 nan 0.000 0.451 18 C N -3.375 115.830 119.300 -0.159 0.000 3.545 18 C HA 0.318 4.790 4.460 0.020 0.000 0.368 18 C C 1.418 176.175 174.990 -0.389 0.000 1.400 18 C CA -0.178 58.674 59.018 -0.277 0.000 1.848 18 C CB -0.589 26.932 27.740 -0.366 0.000 2.576 18 C HN 0.682 nan 8.230 nan 0.000 0.683 19 H N 0.527 119.541 119.070 -0.094 0.000 2.923 19 H HA 0.388 4.955 4.556 0.018 0.000 0.268 19 H C 0.929 176.225 175.328 -0.052 0.000 1.148 19 H CA 0.312 56.310 56.048 -0.083 0.000 1.146 19 H CB 0.187 29.915 29.762 -0.056 0.000 1.607 19 H HN 0.365 nan 8.280 nan 0.000 0.566 20 A N 0.875 123.740 122.820 0.074 0.000 2.488 20 A HA 0.430 4.762 4.320 0.020 0.000 0.249 20 A C 1.056 178.684 177.584 0.074 0.000 1.083 20 A CA 0.699 52.815 52.037 0.132 0.000 0.768 20 A CB -0.342 18.716 19.000 0.097 0.000 1.017 20 A HN 0.505 nan 8.150 nan 0.000 0.496 21 G N 1.787 110.656 108.800 0.114 0.000 2.540 21 G HA2 0.240 4.212 3.960 0.020 0.000 0.260 21 G HA3 0.240 4.212 3.960 0.020 0.000 0.260 21 G C 1.471 176.387 174.900 0.027 0.000 0.993 21 G CA 0.766 45.925 45.100 0.099 0.000 1.327 21 G HN 2.842 nan 8.290 nan 0.000 0.485 22 G N 0.066 108.870 108.800 0.005 0.000 5.218 22 G HA2 0.090 4.062 3.960 0.020 0.000 0.342 22 G HA3 0.090 4.062 3.960 0.020 0.000 0.342 22 G C 1.454 176.250 174.900 -0.173 0.000 1.391 22 G CA 2.555 47.636 45.100 -0.031 0.000 1.096 22 G HN 2.552 nan 8.290 nan 0.000 0.831 23 I N 1.284 121.806 120.570 -0.081 0.000 2.437 23 I HA 0.837 5.020 4.170 0.020 0.000 0.298 23 I C 0.705 176.784 176.117 -0.063 0.000 0.984 23 I CA 0.532 61.789 61.300 -0.071 0.000 1.214 23 I CB 0.033 38.016 38.000 -0.027 0.000 1.365 23 I HN 1.684 nan 8.210 nan 0.000 0.469 24 N N 1.926 120.595 118.700 -0.052 0.000 2.453 24 N HA 0.599 5.351 4.740 0.020 0.000 0.253 24 N C 1.307 176.790 175.510 -0.045 0.000 1.252 24 N CA 0.441 53.464 53.050 -0.046 0.000 0.917 24 N CB 0.768 39.231 38.487 -0.040 0.000 1.117 24 N HN 2.254 nan 8.380 nan 0.000 0.442 25 L N -0.027 121.163 121.223 -0.055 0.000 2.083 25 L HA 0.336 4.688 4.340 0.020 0.000 0.209 25 L C 2.437 179.283 176.870 -0.040 0.000 1.083 25 L CA 2.681 57.496 54.840 -0.042 0.000 0.752 25 L CB -1.537 40.495 42.059 -0.045 0.000 0.899 25 L HN 1.328 nan 8.230 nan 0.000 0.433 26 V N -0.575 119.307 119.914 -0.054 0.000 3.099 26 V HA 0.665 4.797 4.120 0.020 0.000 0.356 26 V C 0.317 176.390 176.094 -0.034 0.000 1.364 26 V CA 0.962 63.236 62.300 -0.044 0.000 1.229 26 V CB -1.562 30.229 31.823 -0.054 0.000 1.227 26 V HN 1.118 nan 8.190 nan 0.000 0.493 27 N N -1.550 117.134 118.700 -0.027 0.000 3.116 27 N HA 0.887 5.639 4.740 0.020 0.000 0.244 27 N C 0.135 175.641 175.510 -0.007 0.000 1.485 27 N CA 0.476 53.518 53.050 -0.014 0.000 0.884 27 N CB 1.428 39.909 38.487 -0.011 0.000 1.415 27 N HN 0.984 nan 8.380 nan 0.000 0.524 28 A N -1.406 121.416 122.820 0.003 0.000 1.949 28 A HA 0.626 4.959 4.320 0.020 0.000 0.200 28 A C 1.692 179.284 177.584 0.012 0.000 1.832 28 A CA 1.745 53.785 52.037 0.006 0.000 1.004 28 A CB -0.676 18.329 19.000 0.010 0.000 1.102 28 A HN 1.551 nan 8.150 nan 0.000 0.595 29 E N -0.072 120.142 120.200 0.024 0.000 2.444 29 E HA 0.375 4.737 4.350 0.020 0.000 0.191 29 E C 1.249 177.879 176.600 0.049 0.000 1.041 29 E CA 0.997 57.419 56.400 0.037 0.000 0.883 29 E CB -0.957 28.772 29.700 0.047 0.000 1.024 29 E HN 0.725 nan 8.360 nan 0.000 0.470 30 K N -0.161 120.263 120.400 0.041 0.000 2.444 30 K HA 0.442 4.774 4.320 0.020 0.000 0.193 30 K C 1.609 178.258 176.600 0.082 0.000 1.024 30 K CA 0.907 57.229 56.287 0.058 0.000 1.077 30 K CB -1.107 31.414 32.500 0.035 0.000 0.833 30 K HN 0.681 nan 8.250 nan 0.000 0.517 31 T N -0.159 114.415 114.554 0.033 0.000 2.689 31 T HA 0.567 4.929 4.350 0.020 0.000 0.308 31 T C 0.828 175.501 174.700 -0.045 0.000 1.021 31 T CA 0.071 62.159 62.100 -0.021 0.000 0.973 31 T CB 0.098 68.898 68.868 -0.112 0.000 1.113 31 T HN 0.204 nan 8.240 nan 0.000 0.522 32 L N 0.586 121.692 121.223 -0.194 0.000 3.036 32 L HA 0.255 4.607 4.340 0.020 0.000 0.237 32 L C 0.196 177.165 176.870 0.164 0.000 1.319 32 L CA -0.560 54.249 54.840 -0.051 0.000 1.112 32 L CB -0.160 41.852 42.059 -0.079 0.000 1.480 32 L HN 0.390 nan 8.230 nan 0.000 0.506 33 K N 0.943 121.401 120.400 0.096 0.000 2.382 33 K HA 0.004 4.337 4.320 0.020 0.000 0.275 33 K C 1.192 177.879 176.600 0.146 0.000 1.009 33 K CA 0.197 56.586 56.287 0.171 0.000 0.970 33 K CB 0.774 33.332 32.500 0.098 0.000 0.934 33 K HN 0.001 nan 8.250 nan 0.000 0.479 34 K N 1.944 122.423 120.400 0.132 0.000 2.059 34 K HA -0.287 4.045 4.320 0.020 0.000 0.212 34 K C 0.824 177.459 176.600 0.058 0.000 1.050 34 K CA 2.158 58.490 56.287 0.076 0.000 0.927 34 K CB 0.148 32.671 32.500 0.039 0.000 0.714 34 K HN 0.563 nan 8.250 nan 0.000 0.447 35 E N 0.184 120.415 120.200 0.051 0.000 2.106 35 E HA -0.139 4.223 4.350 0.020 0.000 0.192 35 E C 1.866 178.492 176.600 0.042 0.000 0.984 35 E CA 1.243 57.663 56.400 0.034 0.000 0.806 35 E CB -0.229 29.487 29.700 0.026 0.000 0.750 35 E HN 0.439 nan 8.360 nan 0.000 0.458 36 A N 0.952 123.810 122.820 0.064 0.000 1.902 36 A HA -0.129 4.203 4.320 0.020 0.000 0.217 36 A C 2.206 179.860 177.584 0.116 0.000 1.181 36 A CA 1.107 53.197 52.037 0.088 0.000 0.623 36 A CB -0.704 18.350 19.000 0.090 0.000 0.818 36 A HN 0.185 nan 8.150 nan 0.000 0.443 37 L N -0.534 120.750 121.223 0.102 0.000 2.046 37 L HA -0.185 4.167 4.340 0.020 0.000 0.208 37 L C 2.607 179.533 176.870 0.093 0.000 1.077 37 L CA 1.373 56.277 54.840 0.106 0.000 0.747 37 L CB -0.613 41.499 42.059 0.089 0.000 0.896 37 L HN 0.401 nan 8.230 nan 0.000 0.432 38 E N 0.214 120.448 120.200 0.056 0.000 2.153 38 E HA -0.248 4.114 4.350 0.020 0.000 0.194 38 E C 2.046 178.640 176.600 -0.010 0.000 0.988 38 E CA 0.897 57.311 56.400 0.024 0.000 0.811 38 E CB -0.033 29.671 29.700 0.007 0.000 0.746 38 E HN 0.222 nan 8.360 nan 0.000 0.466 39 K N 0.493 120.874 120.400 -0.032 0.000 2.063 39 K HA -0.134 4.198 4.320 0.020 0.000 0.208 39 K C 1.135 177.510 176.600 -0.375 0.000 1.048 39 K CA 1.237 57.400 56.287 -0.207 0.000 0.928 39 K CB -0.288 32.074 32.500 -0.229 0.000 0.713 39 K HN 0.025 nan 8.250 nan 0.000 0.442 40 F N -0.411 119.550 119.950 0.019 0.000 2.684 40 F HA 0.316 4.855 4.527 0.019 0.000 0.298 40 F C 1.058 176.869 175.800 0.019 0.000 1.120 40 F CA 0.104 58.116 58.000 0.019 0.000 1.332 40 F CB 0.642 39.655 39.000 0.022 0.000 0.986 40 F HN 0.234 nan 8.300 nan 0.000 0.524 41 G N 0.419 109.285 108.800 0.111 0.000 2.198 41 G HA2 -0.304 3.668 3.960 0.020 0.000 0.260 41 G HA3 -0.304 3.668 3.960 0.020 0.000 0.260 41 G C 0.959 175.912 174.900 0.087 0.000 1.025 41 G CA 0.348 45.495 45.100 0.079 0.000 0.769 41 G HN 0.173 nan 8.290 nan 0.000 0.507 42 M N -0.148 119.516 119.600 0.105 0.000 2.495 42 M HA 0.190 4.682 4.480 0.020 0.000 0.237 42 M C 1.205 177.545 176.300 0.065 0.000 1.131 42 M CA 0.063 55.418 55.300 0.090 0.000 1.032 42 M CB -0.338 32.328 32.600 0.109 0.000 1.513 42 M HN 0.248 nan 8.290 nan 0.000 0.488 43 N N 2.394 121.127 118.700 0.054 0.000 3.259 43 N HA 0.072 4.824 4.740 0.020 0.000 0.308 43 N C -0.822 174.702 175.510 0.023 0.000 1.334 43 N CA -0.099 52.973 53.050 0.037 0.000 1.202 43 N CB 0.179 38.683 38.487 0.029 0.000 1.485 43 N HN 0.221 nan 8.380 nan 0.000 0.549 44 S N -0.832 114.884 115.700 0.026 0.000 2.579 44 S HA 0.404 4.886 4.470 0.020 0.000 0.272 44 S C 0.996 175.608 174.600 0.021 0.000 1.141 44 S CA -0.836 57.375 58.200 0.018 0.000 0.843 44 S CB 0.683 63.895 63.200 0.020 0.000 1.122 44 S HN -0.088 nan 8.310 nan 0.000 0.468 45 I N 1.435 122.015 120.570 0.015 0.000 2.163 45 I HA -0.117 4.065 4.170 0.020 0.000 0.243 45 I C 2.436 178.568 176.117 0.024 0.000 1.085 45 I CA 1.282 62.593 61.300 0.018 0.000 1.347 45 I CB -1.241 36.767 38.000 0.013 0.000 1.044 45 I HN 0.613 nan 8.210 nan 0.000 0.408 46 V N 1.269 121.197 119.914 0.023 0.000 2.343 46 V HA -0.243 3.889 4.120 0.020 0.000 0.247 46 V C 2.798 178.911 176.094 0.032 0.000 1.051 46 V CA 1.780 64.095 62.300 0.026 0.000 1.036 46 V CB -1.036 30.801 31.823 0.023 0.000 0.654 46 V HN 0.456 nan 8.190 nan 0.000 0.451 47 A N -0.137 122.704 122.820 0.035 0.000 1.873 47 A HA -0.139 4.193 4.320 0.020 0.000 0.215 47 A C 2.171 179.783 177.584 0.045 0.000 1.186 47 A CA 1.811 53.874 52.037 0.043 0.000 0.616 47 A CB -0.493 18.537 19.000 0.049 0.000 0.823 47 A HN 0.497 nan 8.150 nan 0.000 0.442 48 I N -0.566 120.031 120.570 0.044 0.000 2.315 48 I HA -0.194 3.988 4.170 0.020 0.000 0.248 48 I C 2.545 178.689 176.117 0.045 0.000 1.117 48 I CA 1.578 62.906 61.300 0.047 0.000 1.404 48 I CB -0.632 37.398 38.000 0.049 0.000 1.071 48 I HN 0.241 nan 8.210 nan 0.000 0.419 49 T N 0.234 114.812 114.554 0.041 0.000 2.684 49 T HA -0.222 4.140 4.350 0.020 0.000 0.267 49 T C 2.018 176.747 174.700 0.047 0.000 1.036 49 T CA 2.327 64.451 62.100 0.040 0.000 1.148 49 T CB -0.548 68.341 68.868 0.034 0.000 0.863 49 T HN 0.585 nan 8.240 nan 0.000 0.436 50 T N 0.179 114.760 114.554 0.045 0.000 2.777 50 T HA -0.036 4.326 4.350 0.020 0.000 0.266 50 T C 2.031 176.765 174.700 0.056 0.000 1.040 50 T CA 1.156 63.284 62.100 0.046 0.000 1.141 50 T CB -0.898 67.993 68.868 0.038 0.000 0.868 50 T HN 0.173 nan 8.240 nan 0.000 0.444 51 V N 0.817 120.766 119.914 0.058 0.000 2.453 51 V HA -0.045 4.087 4.120 0.020 0.000 0.247 51 V C 2.721 178.878 176.094 0.105 0.000 1.048 51 V CA 1.405 63.745 62.300 0.068 0.000 1.049 51 V CB -0.371 31.488 31.823 0.059 0.000 0.672 51 V HN 0.487 nan 8.190 nan 0.000 0.457 52 V N -0.159 119.818 119.914 0.105 0.000 2.379 52 V HA -0.208 3.924 4.120 0.020 0.000 0.245 52 V C 2.570 178.796 176.094 0.221 0.000 1.044 52 V CA 2.566 64.958 62.300 0.154 0.000 1.036 52 V CB -0.907 30.933 31.823 0.029 0.000 0.664 52 V HN 0.622 nan 8.190 nan 0.000 0.453 53 T N 0.586 115.222 114.554 0.136 0.000 2.708 53 T HA -0.146 4.216 4.350 0.020 0.000 0.266 53 T C 1.702 176.465 174.700 0.106 0.000 1.037 53 T CA 1.735 63.908 62.100 0.122 0.000 1.146 53 T CB -0.267 68.646 68.868 0.077 0.000 0.865 53 T HN 0.435 nan 8.240 nan 0.000 0.435 54 N N 0.381 119.131 118.700 0.083 0.000 2.405 54 N HA 0.130 4.882 4.740 0.020 0.000 0.175 54 N C 1.801 177.337 175.510 0.043 0.000 1.051 54 N CA 0.519 53.600 53.050 0.052 0.000 0.899 54 N CB -0.283 38.227 38.487 0.038 0.000 1.000 54 N HN 0.415 nan 8.380 nan 0.000 0.451 55 G N 0.759 109.598 108.800 0.065 0.000 2.630 55 G HA2 -0.040 3.932 3.960 0.020 0.000 0.195 55 G HA3 -0.040 3.932 3.960 0.020 0.000 0.195 55 G C 0.191 175.112 174.900 0.034 0.000 1.493 55 G CA 0.473 45.615 45.100 0.070 0.000 0.890 55 G HN 0.276 nan 8.290 nan 0.000 0.475 56 K N -2.692 117.721 120.400 0.022 0.000 2.688 56 K HA 0.405 4.737 4.320 0.020 0.000 0.270 56 K C -0.475 176.117 176.600 -0.014 0.000 1.013 56 K CA -0.004 56.283 56.287 -0.001 0.000 0.924 56 K CB 0.726 33.222 32.500 -0.006 0.000 1.378 56 K HN 1.502 nan 8.250 nan 0.000 0.402 57 A N 2.413 125.218 122.820 -0.026 0.000 2.704 57 A HA -0.086 4.246 4.320 0.020 0.000 0.299 57 A C 1.133 178.701 177.584 -0.026 0.000 1.507 57 A CA 2.368 54.385 52.037 -0.034 0.000 0.776 57 A CB -2.467 16.500 19.000 -0.056 0.000 1.027 57 A HN 2.255 nan 8.150 nan 0.000 0.475 58 G N -2.526 106.261 108.800 -0.022 0.000 2.284 58 G HA2 -0.286 3.686 3.960 0.020 0.000 0.247 58 G HA3 -0.286 3.686 3.960 0.020 0.000 0.247 58 G C 0.347 175.237 174.900 -0.017 0.000 1.012 58 G CA 0.569 45.655 45.100 -0.023 0.000 0.618 58 G HN 1.444 nan 8.290 nan 0.000 0.521 59 M N 3.503 123.103 119.600 0.001 0.000 2.284 59 M HA 0.271 4.763 4.480 0.020 0.000 0.351 59 M C -1.667 174.647 176.300 0.023 0.000 1.443 59 M CA -0.749 54.571 55.300 0.034 0.000 1.031 59 M CB 0.008 32.650 32.600 0.070 0.000 1.893 59 M HN 0.117 nan 8.290 nan 0.000 0.456 60 P HA 0.175 nan 4.420 nan 0.000 0.271 60 P C -1.009 176.210 177.300 -0.135 0.000 1.216 60 P CA -0.278 62.744 63.100 -0.130 0.000 0.776 60 P CB 0.537 32.073 31.700 -0.273 0.000 0.881 61 A N 2.624 125.348 122.820 -0.160 0.000 2.366 61 A HA 0.368 4.700 4.320 0.020 0.000 0.272 61 A C 0.110 177.563 177.584 -0.218 0.000 1.135 61 A CA -0.380 51.613 52.037 -0.073 0.000 0.804 61 A CB -0.520 18.457 19.000 -0.037 0.000 1.064 61 A HN 0.471 nan 8.150 nan 0.000 0.499 62 F N 1.138 121.093 119.950 0.008 0.000 2.664 62 F HA 0.097 4.636 4.527 0.020 0.000 0.303 62 F C 2.139 177.944 175.800 0.008 0.000 1.092 62 F CA 0.207 58.211 58.000 0.007 0.000 1.305 62 F CB 0.346 39.354 39.000 0.012 0.000 1.054 62 F HN 0.782 nan 8.300 nan 0.000 0.565 63 K N -0.158 120.313 120.400 0.119 0.000 2.211 63 K HA -0.091 4.241 4.320 0.020 0.000 0.204 63 K C 2.183 178.814 176.600 0.052 0.000 1.047 63 K CA 1.576 57.910 56.287 0.078 0.000 0.935 63 K CB -0.848 31.682 32.500 0.049 0.000 0.728 63 K HN 0.276 nan 8.250 nan 0.000 0.452 64 G N 2.393 111.208 108.800 0.026 0.000 2.404 64 G HA2 -0.244 3.728 3.960 0.020 0.000 0.214 64 G HA3 -0.244 3.728 3.960 0.020 0.000 0.214 64 G C 1.620 176.540 174.900 0.033 0.000 1.189 64 G CA 0.646 45.754 45.100 0.013 0.000 0.789 64 G HN 0.505 nan 8.290 nan 0.000 0.533 65 R N -0.788 119.745 120.500 0.056 0.000 2.312 65 R HA 0.439 4.791 4.340 0.020 0.000 0.205 65 R C 0.124 176.493 176.300 0.115 0.000 0.904 65 R CA -0.080 56.067 56.100 0.077 0.000 1.052 65 R CB -0.075 30.269 30.300 0.073 0.000 1.014 65 R HN 0.257 nan 8.270 nan 0.000 0.503 66 L N 1.865 123.171 121.223 0.137 0.000 2.381 66 L HA 0.384 4.736 4.340 0.020 0.000 0.268 66 L C 0.033 176.947 176.870 0.073 0.000 0.997 66 L CA -1.209 53.694 54.840 0.105 0.000 0.818 66 L CB 2.348 44.477 42.059 0.116 0.000 1.310 66 L HN 0.114 nan 8.230 nan 0.000 0.416 67 T N -3.213 111.370 114.554 0.048 0.000 2.828 67 T HA 0.078 4.440 4.350 0.020 0.000 0.290 67 T C 0.705 175.426 174.700 0.037 0.000 1.019 67 T CA -0.644 61.478 62.100 0.038 0.000 1.031 67 T CB 1.006 69.890 68.868 0.027 0.000 1.001 67 T HN 0.505 nan 8.240 nan 0.000 0.531 68 D N 0.687 121.106 120.400 0.032 0.000 2.158 68 D HA -0.111 4.541 4.640 0.020 0.000 0.197 68 D C 1.620 177.935 176.300 0.024 0.000 0.995 68 D CA 1.304 55.322 54.000 0.030 0.000 0.846 68 D CB -0.245 40.570 40.800 0.026 0.000 0.941 68 D HN 0.613 nan 8.370 nan 0.000 0.456 69 D N 0.420 120.832 120.400 0.020 0.000 2.117 69 D HA -0.102 4.550 4.640 0.020 0.000 0.198 69 D C 2.138 178.447 176.300 0.015 0.000 0.982 69 D CA 0.684 54.693 54.000 0.016 0.000 0.828 69 D CB -0.214 40.594 40.800 0.013 0.000 0.967 69 D HN 0.341 nan 8.370 nan 0.000 0.464 70 Q N -0.107 119.702 119.800 0.015 0.000 2.119 70 Q HA -0.046 4.306 4.340 0.020 0.000 0.201 70 Q C 2.390 178.394 176.000 0.006 0.000 0.972 70 Q CA 0.671 56.479 55.803 0.009 0.000 0.847 70 Q CB 0.081 28.825 28.738 0.010 0.000 0.903 70 Q HN 0.347 nan 8.270 nan 0.000 0.433 71 I N 0.442 121.020 120.570 0.013 0.000 2.252 71 I HA -0.242 3.941 4.170 0.020 0.000 0.245 71 I C 2.402 178.531 176.117 0.020 0.000 1.102 71 I CA 0.839 62.145 61.300 0.009 0.000 1.385 71 I CB -0.370 37.646 38.000 0.028 0.000 1.064 71 I HN 0.144 nan 8.210 nan 0.000 0.414 72 A N 0.837 123.671 122.820 0.023 0.000 1.940 72 A HA -0.192 4.140 4.320 0.020 0.000 0.219 72 A C 2.536 180.138 177.584 0.030 0.000 1.176 72 A CA 1.953 54.005 52.037 0.025 0.000 0.631 72 A CB -0.800 18.212 19.000 0.021 0.000 0.814 72 A HN 0.438 nan 8.150 nan 0.000 0.446 73 A N -0.916 121.920 122.820 0.028 0.000 1.877 73 A HA -0.018 4.314 4.320 0.020 0.000 0.216 73 A C 2.313 179.937 177.584 0.067 0.000 1.186 73 A CA 1.742 53.800 52.037 0.035 0.000 0.620 73 A CB -1.069 17.941 19.000 0.017 0.000 0.822 73 A HN 0.715 nan 8.150 nan 0.000 0.443 74 V N -0.272 119.681 119.914 0.064 0.000 2.515 74 V HA -0.095 4.037 4.120 0.020 0.000 0.250 74 V C 2.765 178.955 176.094 0.160 0.000 1.058 74 V CA 1.909 64.288 62.300 0.132 0.000 1.064 74 V CB -0.636 31.239 31.823 0.086 0.000 0.675 74 V HN 0.601 nan 8.190 nan 0.000 0.461 75 A N 0.012 122.886 122.820 0.089 0.000 1.877 75 A HA -0.114 4.219 4.320 0.020 0.000 0.216 75 A C 2.452 180.071 177.584 0.058 0.000 1.186 75 A CA 2.200 54.280 52.037 0.071 0.000 0.620 75 A CB -1.049 17.979 19.000 0.045 0.000 0.822 75 A HN 0.762 nan 8.150 nan 0.000 0.443 76 A N -1.395 121.457 122.820 0.053 0.000 1.883 76 A HA -0.177 4.156 4.320 0.020 0.000 0.217 76 A C 2.175 179.767 177.584 0.013 0.000 1.186 76 A CA 1.850 53.903 52.037 0.025 0.000 0.624 76 A CB -0.965 18.053 19.000 0.030 0.000 0.822 76 A HN 0.760 nan 8.150 nan 0.000 0.444 77 Y N 0.637 120.896 120.300 -0.068 0.000 2.128 77 Y HA -0.206 4.354 4.550 0.017 0.000 0.284 77 Y C 2.411 178.180 175.900 -0.218 0.000 1.154 77 Y CA 2.000 60.020 58.100 -0.134 0.000 1.149 77 Y CB -0.438 37.971 38.460 -0.084 0.000 0.976 77 Y HN 0.066 nan 8.280 nan 0.000 0.505 78 V N 0.438 120.314 119.914 -0.062 0.000 2.343 78 V HA -0.340 3.792 4.120 0.020 0.000 0.247 78 V C 2.467 178.440 176.094 -0.202 0.000 1.051 78 V CA 2.123 64.379 62.300 -0.074 0.000 1.036 78 V CB -0.795 31.140 31.823 0.187 0.000 0.654 78 V HN 0.448 nan 8.190 nan 0.000 0.451 79 L N -0.254 120.887 121.223 -0.136 0.000 2.056 79 L HA -0.193 4.159 4.340 0.020 0.000 0.207 79 L C 2.342 179.064 176.870 -0.247 0.000 1.078 79 L CA 2.020 56.779 54.840 -0.135 0.000 0.749 79 L CB -0.619 41.397 42.059 -0.072 0.000 0.901 79 L HN 0.374 nan 8.230 nan 0.000 0.433 80 D N -0.906 119.309 120.400 -0.308 0.000 2.117 80 D HA -0.191 4.461 4.640 0.020 0.000 0.198 80 D C 2.325 178.297 176.300 -0.547 0.000 0.982 80 D CA 0.952 54.743 54.000 -0.349 0.000 0.828 80 D CB 0.187 40.810 40.800 -0.294 0.000 0.967 80 D HN 0.139 nan 8.370 nan 0.000 0.464 81 Q N -0.080 119.174 119.800 -0.910 0.000 2.084 81 Q HA -0.077 4.275 4.340 0.020 0.000 0.202 81 Q C 2.225 177.451 176.000 -1.291 0.000 0.978 81 Q CA 1.306 56.290 55.803 -1.365 0.000 0.844 81 Q CB -0.508 26.752 28.738 -2.464 0.000 0.898 81 Q HN 0.372 nan 8.270 nan 0.000 0.426 82 A N 0.929 123.208 122.820 -0.902 0.000 1.933 82 A HA -0.211 4.121 4.320 0.020 0.000 0.218 82 A C 2.058 179.504 177.584 -0.231 0.000 1.175 82 A CA 1.780 53.611 52.037 -0.344 0.000 0.628 82 A CB -0.367 18.642 19.000 0.015 0.000 0.814 82 A HN 0.316 nan 8.150 nan 0.000 0.444 83 E N 0.440 120.487 120.200 -0.254 0.000 2.072 83 E HA -0.133 4.229 4.350 0.020 0.000 0.191 83 E C 1.889 178.383 176.600 -0.176 0.000 0.985 83 E CA 1.701 57.999 56.400 -0.170 0.000 0.801 83 E CB -0.205 29.403 29.700 -0.154 0.000 0.750 83 E HN 0.600 nan 8.360 nan 0.000 0.452 84 K N -1.376 118.869 120.400 -0.259 0.000 2.217 84 K HA 0.058 4.391 4.320 0.020 0.000 0.202 84 K C 0.979 177.480 176.600 -0.166 0.000 1.051 84 K CA 0.807 56.965 56.287 -0.215 0.000 0.952 84 K CB 0.124 32.464 32.500 -0.267 0.000 0.736 84 K HN 0.316 nan 8.250 nan 0.000 0.453 85 G N 0.261 108.945 108.800 -0.193 0.000 2.143 85 G HA2 -0.182 3.791 3.960 0.020 0.000 0.175 85 G HA3 -0.182 3.791 3.960 0.020 0.000 0.175 85 G C -0.497 174.457 174.900 0.090 0.000 1.004 85 G CA -0.347 44.734 45.100 -0.031 0.000 0.671 85 G HN 0.271 nan 8.290 nan 0.000 0.512 86 W N 0.000 121.241 121.300 -0.098 0.000 2.388 86 W HA 0.000 4.668 4.660 0.013 0.000 0.303 86 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 86 W CB 0.000 29.417 29.460 -0.072 0.000 1.126 86 W HN 0.000 nan 8.180 nan 0.000 0.535