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 2gc4_1_G DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.245 176.300 -0.092 0.000 2.045 1 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 2 K N -0.013 120.310 120.400 -0.128 0.000 2.432 2 K HA 0.442 4.764 4.320 0.003 0.000 0.196 2 K C 0.238 176.687 176.600 -0.252 0.000 1.038 2 K CA 0.372 56.571 56.287 -0.146 0.000 0.986 2 K CB 0.348 32.725 32.500 -0.206 0.000 0.782 2 K HN 0.394 nan 8.250 nan 0.000 0.485 3 A N 0.656 123.273 122.820 -0.338 0.000 2.606 3 A HA 0.525 4.847 4.320 0.003 0.000 0.293 3 A C -0.565 176.814 177.584 -0.343 0.000 1.082 3 A CA -0.656 51.107 52.037 -0.456 0.000 0.685 3 A CB 1.247 19.703 19.000 -0.907 0.000 1.284 3 A HN 0.111 nan 8.150 nan 0.000 0.408 4 T N -1.198 113.167 114.554 -0.315 0.000 2.940 4 T HA 0.749 5.101 4.350 0.003 0.000 0.288 4 T C -0.462 174.092 174.700 -0.245 0.000 1.033 4 T CA -0.500 61.467 62.100 -0.222 0.000 1.033 4 T CB 0.950 69.725 68.868 -0.155 0.000 1.079 4 T HN 0.499 nan 8.240 nan 0.000 0.496 5 I N 3.224 123.689 120.570 -0.174 0.000 2.371 5 I HA 0.269 4.441 4.170 0.003 0.000 0.282 5 I C -1.622 174.429 176.117 -0.110 0.000 1.031 5 I CA -2.297 58.907 61.300 -0.160 0.000 1.180 5 I CB 1.530 39.486 38.000 -0.073 0.000 1.336 5 I HN 0.534 nan 8.210 nan 0.000 0.467 6 P HA -0.150 nan 4.420 nan 0.000 0.212 6 P C 0.422 177.689 177.300 -0.055 0.000 1.178 6 P CA 1.098 64.142 63.100 -0.094 0.000 0.915 6 P CB 0.257 31.896 31.700 -0.102 0.000 0.788 7 S N -1.110 114.592 115.700 0.004 0.000 2.596 7 S HA 0.163 4.635 4.470 0.003 0.000 0.318 7 S C 0.594 175.322 174.600 0.214 0.000 1.097 7 S CA -0.590 57.664 58.200 0.089 0.000 1.080 7 S CB 0.442 63.719 63.200 0.128 0.000 0.991 7 S HN -0.001 nan 8.310 nan 0.000 0.471 8 E N 2.258 122.553 120.200 0.159 0.000 2.418 8 E HA 0.053 4.405 4.350 0.003 0.000 0.197 8 E C -0.002 176.708 176.600 0.182 0.000 1.026 8 E CA 0.367 56.881 56.400 0.189 0.000 0.862 8 E CB 0.307 30.058 29.700 0.086 0.000 0.799 8 E HN 0.375 nan 8.360 nan 0.000 0.518 9 S N 0.565 116.381 115.700 0.192 0.000 2.536 9 S HA 0.377 4.849 4.470 0.003 0.000 0.298 9 S C -2.499 172.251 174.600 0.250 0.000 1.083 9 S CA -1.480 56.806 58.200 0.144 0.000 0.995 9 S CB 1.800 65.058 63.200 0.096 0.000 1.058 9 S HN -0.136 nan 8.310 nan 0.000 0.488 10 P HA 0.329 nan 4.420 nan 0.000 0.270 10 P C -0.951 176.472 177.300 0.206 0.000 1.223 10 P CA -0.118 63.057 63.100 0.125 0.000 0.785 10 P CB 0.269 31.966 31.700 -0.005 0.000 0.923 11 F N -1.297 118.713 119.950 0.100 0.000 2.675 11 F HA 0.824 5.353 4.527 0.003 0.000 0.324 11 F C -0.595 175.244 175.800 0.066 0.000 1.106 11 F CA -2.118 55.923 58.000 0.070 0.000 0.970 11 F CB 0.302 39.339 39.000 0.062 0.000 1.385 11 F HN 0.255 nan 8.300 nan 0.000 0.489 12 A N 0.547 123.530 122.820 0.273 0.000 2.511 12 A HA 0.512 4.834 4.320 0.003 0.000 0.242 12 A C 1.177 178.848 177.584 0.146 0.000 1.069 12 A CA 0.109 52.236 52.037 0.150 0.000 0.763 12 A CB -0.147 18.942 19.000 0.147 0.000 1.001 12 A HN 1.457 nan 8.150 nan 0.000 0.498 13 A N 2.672 125.518 122.820 0.043 0.000 1.972 13 A HA 0.163 4.485 4.320 0.003 0.000 0.219 13 A C 2.256 179.898 177.584 0.097 0.000 1.169 13 A CA 1.969 54.029 52.037 0.039 0.000 0.635 13 A CB -0.753 18.258 19.000 0.018 0.000 0.810 13 A HN 1.712 nan 8.150 nan 0.000 0.446 14 A N 0.024 122.900 122.820 0.094 0.000 2.070 14 A HA -0.135 4.187 4.320 0.003 0.000 0.220 14 A C 1.726 179.373 177.584 0.105 0.000 1.159 14 A CA 1.431 53.518 52.037 0.084 0.000 0.656 14 A CB -0.402 18.638 19.000 0.067 0.000 0.800 14 A HN 0.670 nan 8.150 nan 0.000 0.453 15 E N -0.228 120.071 120.200 0.164 0.000 2.478 15 E HA 0.096 4.448 4.350 0.003 0.000 0.194 15 E C -0.393 176.314 176.600 0.178 0.000 1.045 15 E CA -0.239 56.255 56.400 0.158 0.000 0.868 15 E CB 0.103 29.911 29.700 0.180 0.000 0.885 15 E HN 0.343 nan 8.360 nan 0.000 0.505 16 V N 2.420 122.472 119.914 0.230 0.000 2.485 16 V HA 0.038 4.160 4.120 0.003 0.000 0.287 16 V C 0.603 176.761 176.094 0.106 0.000 1.022 16 V CA -0.200 62.228 62.300 0.212 0.000 1.067 16 V CB 0.638 32.568 31.823 0.178 0.000 0.967 16 V HN 0.181 nan 8.190 nan 0.000 0.479 17 A N 4.312 127.177 122.820 0.076 0.000 2.594 17 A HA 0.058 4.380 4.320 0.003 0.000 0.291 17 A C 0.347 177.952 177.584 0.035 0.000 1.374 17 A CA -0.275 51.786 52.037 0.039 0.000 1.025 17 A CB -0.937 18.076 19.000 0.020 0.000 1.072 17 A HN 0.920 nan 8.150 nan 0.000 0.555 18 D N 1.776 122.197 120.400 0.034 0.000 2.518 18 D HA 0.328 4.970 4.640 0.003 0.000 0.270 18 D C 1.284 177.594 176.300 0.018 0.000 1.338 18 D CA 2.182 56.198 54.000 0.027 0.000 0.983 18 D CB 0.121 40.936 40.800 0.025 0.000 1.126 18 D HN 0.797 nan 8.370 nan 0.000 0.543 19 G N 1.071 109.879 108.800 0.014 0.000 2.672 19 G HA2 0.032 3.994 3.960 0.003 0.000 0.197 19 G HA3 0.032 3.994 3.960 0.003 0.000 0.197 19 G C 0.454 175.356 174.900 0.004 0.000 0.995 19 G CA -0.106 44.999 45.100 0.008 0.000 0.754 19 G HN 0.760 nan 8.290 nan 0.000 0.505 20 A N 0.999 123.823 122.820 0.006 0.000 2.296 20 A HA 0.667 4.989 4.320 0.003 0.000 0.264 20 A C 0.621 178.195 177.584 -0.017 0.000 1.097 20 A CA -0.233 51.804 52.037 -0.000 0.000 0.811 20 A CB 0.205 19.213 19.000 0.013 0.000 1.072 20 A HN 0.524 nan 8.150 nan 0.000 0.495 21 I N 1.729 122.278 120.570 -0.034 0.000 2.494 21 I HA 0.171 4.343 4.170 0.003 0.000 0.289 21 I C -0.189 175.860 176.117 -0.113 0.000 1.106 21 I CA 0.495 61.755 61.300 -0.067 0.000 1.369 21 I CB -0.495 37.459 38.000 -0.076 0.000 1.410 21 I HN 0.162 nan 8.210 nan 0.000 0.523 22 V N 7.570 127.423 119.914 -0.103 0.000 2.555 22 V HA 0.462 4.584 4.120 0.003 0.000 0.302 22 V C 0.029 176.035 176.094 -0.147 0.000 1.038 22 V CA -0.748 61.477 62.300 -0.125 0.000 0.887 22 V CB 2.766 34.562 31.823 -0.045 0.000 0.991 22 V HN 0.392 nan 8.190 nan 0.000 0.434 23 V N 3.626 123.404 119.914 -0.226 0.000 2.350 23 V HA 0.396 4.518 4.120 0.003 0.000 0.285 23 V C -0.410 175.713 176.094 0.048 0.000 1.014 23 V CA -0.716 61.503 62.300 -0.135 0.000 0.831 23 V CB 1.545 33.167 31.823 -0.336 0.000 1.000 23 V HN 0.830 nan 8.190 nan 0.000 0.433 24 D N 4.647 125.101 120.400 0.090 0.000 2.302 24 D HA 0.464 5.106 4.640 0.003 0.000 0.248 24 D C -0.275 176.125 176.300 0.167 0.000 1.094 24 D CA 0.071 54.142 54.000 0.118 0.000 0.897 24 D CB 2.376 43.219 40.800 0.073 0.000 1.200 24 D HN 0.341 nan 8.370 nan 0.000 0.429 25 I N 1.358 122.015 120.570 0.144 0.000 2.362 25 I HA 0.550 4.722 4.170 0.003 0.000 0.289 25 I C -0.050 176.057 176.117 -0.018 0.000 0.994 25 I CA -0.443 60.880 61.300 0.039 0.000 1.158 25 I CB 1.574 39.578 38.000 0.007 0.000 1.315 25 I HN 0.289 nan 8.210 nan 0.000 0.451 26 A N 5.057 127.838 122.820 -0.065 0.000 2.604 26 A HA 0.631 4.953 4.320 0.003 0.000 0.295 26 A C -0.470 177.093 177.584 -0.035 0.000 1.067 26 A CA -0.690 51.337 52.037 -0.017 0.000 0.683 26 A CB 1.339 20.352 19.000 0.020 0.000 1.281 26 A HN 0.560 nan 8.150 nan 0.000 0.407 27 K N 1.756 122.160 120.400 0.008 0.000 3.148 27 K HA -0.157 4.165 4.320 0.003 0.000 0.267 27 K C 0.190 176.785 176.600 -0.008 0.000 0.996 27 K CA 1.048 57.341 56.287 0.010 0.000 0.737 27 K CB -1.488 31.016 32.500 0.007 0.000 1.308 27 K HN 1.496 nan 8.250 nan 0.000 0.470 28 M N -2.302 117.288 119.600 -0.018 0.000 2.393 28 M HA -0.277 4.205 4.480 0.003 0.000 0.201 28 M C 0.274 176.486 176.300 -0.146 0.000 0.403 28 M CA 1.946 57.222 55.300 -0.040 0.000 0.471 28 M CB -2.162 30.502 32.600 0.107 0.000 1.669 28 M HN 0.615 nan 8.290 nan 0.000 0.864 29 K N -1.812 118.427 120.400 -0.269 0.000 2.568 29 K HA 0.586 4.908 4.320 0.003 0.000 0.273 29 K C -1.421 175.015 176.600 -0.273 0.000 0.951 29 K CA -0.954 55.182 56.287 -0.252 0.000 0.854 29 K CB 1.375 33.839 32.500 -0.059 0.000 1.424 29 K HN -0.093 nan 8.250 nan 0.000 0.427 30 Y N 2.295 122.608 120.300 0.022 0.000 2.452 30 Y HA 0.118 4.669 4.550 0.003 0.000 0.348 30 Y C 1.233 177.183 175.900 0.084 0.000 0.985 30 Y CA -0.376 57.791 58.100 0.111 0.000 1.214 30 Y CB 1.111 39.698 38.460 0.212 0.000 1.136 30 Y HN 0.665 nan 8.280 nan 0.000 0.523 31 E N 1.467 121.783 120.200 0.193 0.000 2.209 31 E HA -0.105 4.248 4.350 0.003 0.000 0.196 31 E C 0.030 176.700 176.600 0.117 0.000 0.993 31 E CA 1.069 57.541 56.400 0.120 0.000 0.819 31 E CB 0.035 29.786 29.700 0.085 0.000 0.745 31 E HN 0.483 nan 8.360 nan 0.000 0.477 32 T N 2.410 117.051 114.554 0.146 0.000 2.963 32 T HA 0.234 4.586 4.350 0.003 0.000 0.343 32 T C -1.973 172.811 174.700 0.140 0.000 1.146 32 T CA -1.402 60.764 62.100 0.110 0.000 1.016 32 T CB 1.852 70.763 68.868 0.071 0.000 1.046 32 T HN -0.117 nan 8.240 nan 0.000 0.496 33 P HA -0.051 nan 4.420 nan 0.000 0.216 33 P C 0.408 177.735 177.300 0.045 0.000 1.153 33 P CA 0.811 63.962 63.100 0.085 0.000 0.848 33 P CB 0.413 32.151 31.700 0.063 0.000 0.787 34 E N -0.103 120.128 120.200 0.052 0.000 2.916 34 E HA 0.205 4.557 4.350 0.003 0.000 0.217 34 E C -0.836 175.775 176.600 0.019 0.000 1.100 34 E CA -0.466 55.944 56.400 0.015 0.000 0.891 34 E CB -0.192 29.538 29.700 0.049 0.000 1.311 34 E HN 0.035 nan 8.360 nan 0.000 0.421 35 L N 3.975 125.191 121.223 -0.012 0.000 2.410 35 L HA 0.214 4.556 4.340 0.003 0.000 0.273 35 L C -0.467 176.320 176.870 -0.140 0.000 1.152 35 L CA -0.005 54.822 54.840 -0.021 0.000 0.855 35 L CB 0.440 42.473 42.059 -0.044 0.000 1.129 35 L HN 0.552 nan 8.230 nan 0.000 0.463 36 H N 4.499 123.549 119.070 -0.034 0.000 2.539 36 H HA 0.464 5.022 4.556 0.004 0.000 0.332 36 H C -0.416 174.885 175.328 -0.045 0.000 1.031 36 H CA -0.384 55.640 56.048 -0.039 0.000 1.206 36 H CB 1.872 31.619 29.762 -0.026 0.000 1.446 36 H HN 0.481 nan 8.280 nan 0.000 0.496 37 V N 0.378 120.304 119.914 0.019 0.000 3.105 37 V HA 0.608 4.730 4.120 0.003 0.000 0.311 37 V C -0.688 175.420 176.094 0.024 0.000 1.287 37 V CA -1.103 61.202 62.300 0.008 0.000 1.066 37 V CB 2.581 34.384 31.823 -0.034 0.000 1.105 37 V HN 0.384 nan 8.190 nan 0.000 0.462 38 K N 0.552 120.970 120.400 0.031 0.000 2.156 38 K HA 0.654 4.976 4.320 0.003 0.000 0.250 38 K C -0.678 175.958 176.600 0.059 0.000 0.955 38 K CA -0.839 55.473 56.287 0.041 0.000 0.855 38 K CB 2.122 34.642 32.500 0.033 0.000 1.101 38 K HN 0.651 nan 8.250 nan 0.000 0.434 39 V N 1.441 121.394 119.914 0.065 0.000 2.644 39 V HA 0.088 4.210 4.120 0.003 0.000 0.305 39 V C 1.575 177.709 176.094 0.067 0.000 1.053 39 V CA 1.798 64.148 62.300 0.083 0.000 1.186 39 V CB -0.123 31.742 31.823 0.070 0.000 0.895 39 V HN 1.080 nan 8.190 nan 0.000 0.490 40 G N 3.385 112.232 108.800 0.078 0.000 2.234 40 G HA2 -0.194 3.768 3.960 0.003 0.000 0.235 40 G HA3 -0.194 3.768 3.960 0.003 0.000 0.235 40 G C 0.036 174.966 174.900 0.049 0.000 0.997 40 G CA 0.084 45.213 45.100 0.048 0.000 0.623 40 G HN 0.664 nan 8.290 nan 0.000 0.514 41 D N 1.135 121.579 120.400 0.074 0.000 2.382 41 D HA 0.499 5.141 4.640 0.003 0.000 0.240 41 D C 0.337 176.690 176.300 0.089 0.000 1.146 41 D CA 0.802 54.841 54.000 0.064 0.000 0.897 41 D CB 0.950 41.783 40.800 0.055 0.000 1.197 41 D HN 0.095 nan 8.370 nan 0.000 0.432 42 T N 1.003 115.583 114.554 0.043 0.000 2.779 42 T HA 0.397 4.749 4.350 0.003 0.000 0.280 42 T C -0.134 174.571 174.700 0.009 0.000 0.987 42 T CA -0.619 61.496 62.100 0.025 0.000 0.966 42 T CB 1.187 70.047 68.868 -0.012 0.000 0.933 42 T HN -0.035 nan 8.240 nan 0.000 0.442 43 V N 3.788 123.710 119.914 0.014 0.000 2.483 43 V HA 0.547 4.669 4.120 0.003 0.000 0.295 43 V C 0.279 176.233 176.094 -0.233 0.000 1.035 43 V CA -0.632 61.566 62.300 -0.170 0.000 0.896 43 V CB 1.846 33.509 31.823 -0.266 0.000 0.986 43 V HN 0.931 nan 8.190 nan 0.000 0.447 44 T N 4.378 118.768 114.554 -0.272 0.000 2.809 44 T HA 0.408 4.760 4.350 0.003 0.000 0.284 44 T C -0.788 173.818 174.700 -0.156 0.000 0.992 44 T CA -0.292 61.755 62.100 -0.089 0.000 0.957 44 T CB 0.767 69.654 68.868 0.032 0.000 0.942 44 T HN 0.566 nan 8.240 nan 0.000 0.439 45 W N 3.606 124.933 121.300 0.044 0.000 2.417 45 W HA 0.609 5.272 4.660 0.005 0.000 0.317 45 W C -0.440 176.103 176.519 0.041 0.000 1.121 45 W CA -0.894 56.495 57.345 0.074 0.000 1.208 45 W CB 0.956 30.486 29.460 0.117 0.000 1.253 45 W HN 0.408 nan 8.180 nan 0.000 0.533 46 I N 3.379 124.090 120.570 0.234 0.000 2.478 46 I HA 0.061 4.234 4.170 0.003 0.000 0.287 46 I C -0.021 176.182 176.117 0.145 0.000 1.042 46 I CA -0.820 60.555 61.300 0.125 0.000 1.067 46 I CB 1.668 39.705 38.000 0.060 0.000 1.233 46 I HN 0.232 nan 8.210 nan 0.000 0.431 47 N N 5.622 124.399 118.700 0.129 0.000 2.442 47 N HA 0.180 4.922 4.740 0.003 0.000 0.265 47 N C 0.560 176.132 175.510 0.103 0.000 1.138 47 N CA -0.016 53.120 53.050 0.145 0.000 0.956 47 N CB 0.922 39.508 38.487 0.165 0.000 1.067 47 N HN 0.379 nan 8.380 nan 0.000 0.474 48 R N 1.612 122.172 120.500 0.099 0.000 2.362 48 R HA 0.123 4.465 4.340 0.003 0.000 0.227 48 R C -0.114 176.229 176.300 0.072 0.000 0.905 48 R CA 0.146 56.290 56.100 0.072 0.000 1.067 48 R CB -0.221 30.114 30.300 0.059 0.000 1.078 48 R HN 0.773 nan 8.270 nan 0.000 0.516 49 E N -1.589 118.672 120.200 0.101 0.000 2.378 49 E HA 0.609 4.961 4.350 0.003 0.000 0.265 49 E C 0.065 176.705 176.600 0.067 0.000 0.932 49 E CA -0.511 55.941 56.400 0.087 0.000 0.795 49 E CB 1.197 30.963 29.700 0.111 0.000 1.296 49 E HN -0.182 nan 8.360 nan 0.000 0.438 50 A N 1.141 123.983 122.820 0.037 0.000 1.933 50 A HA -0.093 4.229 4.320 0.003 0.000 0.218 50 A C 1.285 178.856 177.584 -0.023 0.000 1.175 50 A CA 1.086 53.130 52.037 0.010 0.000 0.628 50 A CB -0.549 18.455 19.000 0.006 0.000 0.814 50 A HN 0.651 nan 8.150 nan 0.000 0.444 51 M N 1.225 120.800 119.600 -0.040 0.000 2.327 51 M HA 0.197 4.679 4.480 0.003 0.000 0.353 51 M C -2.707 173.390 176.300 -0.338 0.000 1.539 51 M CA -2.320 52.883 55.300 -0.161 0.000 1.039 51 M CB 0.020 32.521 32.600 -0.166 0.000 1.967 51 M HN -0.103 nan 8.290 nan 0.000 0.459 52 P HA 0.178 nan 4.420 nan 0.000 0.271 52 P C -1.330 175.739 177.300 -0.385 0.000 1.216 52 P CA 0.300 63.264 63.100 -0.228 0.000 0.771 52 P CB 0.521 32.142 31.700 -0.131 0.000 0.864 53 H N 1.698 120.770 119.070 0.002 0.000 2.928 53 H HA 0.456 5.014 4.556 0.003 0.000 0.371 53 H C -0.068 175.228 175.328 -0.054 0.000 1.186 53 H CA -0.426 55.615 56.048 -0.012 0.000 1.134 53 H CB 2.477 32.248 29.762 0.016 0.000 1.824 53 H HN 0.494 nan 8.280 nan 0.000 0.554 54 N N -0.308 118.428 118.700 0.059 0.000 3.157 54 N HA 0.359 5.101 4.740 0.003 0.000 0.291 54 N C -1.180 174.278 175.510 -0.086 0.000 1.515 54 N CA -0.587 52.416 53.050 -0.078 0.000 0.807 54 N CB 1.592 39.975 38.487 -0.173 0.000 1.672 54 N HN 0.329 nan 8.380 nan 0.000 0.592 55 V N -2.867 116.891 119.914 -0.260 0.000 2.680 55 V HA 0.646 4.769 4.120 0.003 0.000 0.309 55 V C -0.820 175.111 176.094 -0.272 0.000 1.052 55 V CA -0.610 61.439 62.300 -0.418 0.000 0.908 55 V CB 1.224 32.442 31.823 -1.009 0.000 1.001 55 V HN 0.967 nan 8.190 nan 0.000 0.431 56 H N 3.688 122.463 119.070 -0.491 0.000 2.924 56 H HA 0.653 5.210 4.556 0.002 0.000 0.333 56 H C -2.056 173.063 175.328 -0.348 0.000 0.979 56 H CA -0.865 54.948 56.048 -0.391 0.000 1.326 56 H CB 1.506 30.894 29.762 -0.624 0.000 1.600 56 H HN 0.665 nan 8.280 nan 0.000 0.520 57 F N 5.395 125.521 119.950 0.293 0.000 2.427 57 F HA 0.233 4.762 4.527 0.002 0.000 0.346 57 F C 0.448 176.438 175.800 0.316 0.000 1.120 57 F CA -0.812 57.343 58.000 0.259 0.000 1.033 57 F CB 1.316 40.422 39.000 0.175 0.000 1.126 57 F HN 0.295 nan 8.300 nan 0.000 0.462 58 V N 0.942 121.081 119.914 0.374 0.000 3.376 58 V HA 0.648 4.770 4.120 0.003 0.000 0.303 58 V C 0.591 176.831 176.094 0.243 0.000 1.100 58 V CA -1.233 61.240 62.300 0.287 0.000 1.126 58 V CB 0.199 32.117 31.823 0.159 0.000 1.085 58 V HN 0.932 nan 8.190 nan 0.000 0.480 59 A N 1.609 124.538 122.820 0.182 0.000 2.520 59 A HA 0.522 4.844 4.320 0.003 0.000 0.245 59 A C 1.511 179.167 177.584 0.120 0.000 1.072 59 A CA 0.527 52.643 52.037 0.131 0.000 0.761 59 A CB -0.755 18.304 19.000 0.098 0.000 1.004 59 A HN 2.788 nan 8.150 nan 0.000 0.499 60 G N 0.980 109.846 108.800 0.109 0.000 2.194 60 G HA2 -0.238 3.725 3.960 0.003 0.000 0.236 60 G HA3 -0.238 3.725 3.960 0.003 0.000 0.236 60 G C 0.799 175.784 174.900 0.142 0.000 0.987 60 G CA 0.523 45.685 45.100 0.105 0.000 0.635 60 G HN 1.136 nan 8.290 nan 0.000 0.520 61 V N 0.608 120.635 119.914 0.189 0.000 2.341 61 V HA 0.225 4.347 4.120 0.003 0.000 0.240 61 V C 2.478 178.720 176.094 0.245 0.000 1.035 61 V CA 1.963 64.431 62.300 0.281 0.000 1.033 61 V CB -0.279 31.782 31.823 0.397 0.000 0.678 61 V HN 0.318 nan 8.190 nan 0.000 0.464 62 L N -0.643 120.630 121.223 0.082 0.000 2.640 62 L HA 0.546 4.888 4.340 0.003 0.000 0.230 62 L C 0.788 177.617 176.870 -0.068 0.000 1.123 62 L CA 0.620 55.387 54.840 -0.121 0.000 0.900 62 L CB 0.287 42.131 42.059 -0.359 0.000 1.146 62 L HN 0.524 nan 8.230 nan 0.000 0.484 63 G N -1.355 107.451 108.800 0.010 0.000 2.315 63 G HA2 -0.003 3.959 3.960 0.003 0.000 0.294 63 G HA3 -0.003 3.959 3.960 0.003 0.000 0.294 63 G C -0.105 174.814 174.900 0.033 0.000 1.300 63 G CA -0.523 44.582 45.100 0.009 0.000 0.843 63 G HN -0.261 nan 8.290 nan 0.000 0.527 64 E N -0.443 119.771 120.200 0.024 0.000 2.065 64 E HA -0.089 4.263 4.350 0.003 0.000 0.201 64 E C 1.667 178.290 176.600 0.037 0.000 1.016 64 E CA 1.740 58.158 56.400 0.030 0.000 0.818 64 E CB -0.284 29.427 29.700 0.019 0.000 0.749 64 E HN 0.822 nan 8.360 nan 0.000 0.453 65 A N 0.052 122.889 122.820 0.028 0.000 2.252 65 A HA 0.619 4.941 4.320 0.003 0.000 0.305 65 A C -0.114 177.504 177.584 0.056 0.000 1.097 65 A CA 0.174 52.233 52.037 0.036 0.000 0.849 65 A CB 0.928 19.937 19.000 0.016 0.000 1.142 65 A HN 0.176 nan 8.150 nan 0.000 0.499 66 A N -0.288 122.577 122.820 0.075 0.000 2.322 66 A HA 0.585 4.907 4.320 0.003 0.000 0.269 66 A C -0.334 177.291 177.584 0.069 0.000 1.094 66 A CA -0.360 51.753 52.037 0.126 0.000 0.807 66 A CB 0.274 19.383 19.000 0.181 0.000 1.047 66 A HN 1.094 nan 8.150 nan 0.000 0.487 67 L N 1.721 123.017 121.223 0.121 0.000 2.301 67 L HA 0.372 4.714 4.340 0.003 0.000 0.278 67 L C -0.510 176.365 176.870 0.010 0.000 1.022 67 L CA -0.300 54.575 54.840 0.058 0.000 0.854 67 L CB 0.556 42.644 42.059 0.047 0.000 1.226 67 L HN 0.701 nan 8.230 nan 0.000 0.429 68 K N 4.236 124.532 120.400 -0.174 0.000 2.257 68 K HA 0.341 4.663 4.320 0.003 0.000 0.270 68 K C 0.456 176.909 176.600 -0.244 0.000 1.098 68 K CA -0.399 55.669 56.287 -0.365 0.000 0.943 68 K CB 1.272 33.482 32.500 -0.482 0.000 1.316 68 K HN 0.687 nan 8.250 nan 0.000 0.447 69 G N 3.777 112.437 108.800 -0.233 0.000 2.594 69 G HA2 0.113 4.075 3.960 0.003 0.000 0.243 69 G HA3 0.113 4.075 3.960 0.003 0.000 0.243 69 G C -2.131 172.501 174.900 -0.446 0.000 1.229 69 G CA -0.861 43.993 45.100 -0.411 0.000 0.843 69 G HN 0.315 nan 8.290 nan 0.000 0.578 70 P HA 0.119 nan 4.420 nan 0.000 0.274 70 P C -0.118 176.998 177.300 -0.307 0.000 1.231 70 P CA -0.392 62.493 63.100 -0.359 0.000 0.790 70 P CB 0.828 32.338 31.700 -0.316 0.000 0.951 71 M N 2.212 121.696 119.600 -0.194 0.000 2.228 71 M HA 0.215 4.697 4.480 0.003 0.000 0.351 71 M C 0.530 176.765 176.300 -0.109 0.000 1.233 71 M CA 0.552 55.767 55.300 -0.142 0.000 1.129 71 M CB -0.454 32.076 32.600 -0.116 0.000 1.604 71 M HN 0.375 nan 8.290 nan 0.000 0.457 72 M N 2.788 122.348 119.600 -0.066 0.000 2.300 72 M HA 0.336 4.818 4.480 0.003 0.000 0.348 72 M C 0.108 176.401 176.300 -0.011 0.000 1.151 72 M CA -0.372 54.911 55.300 -0.029 0.000 1.046 72 M CB 1.727 34.337 32.600 0.017 0.000 1.647 72 M HN 0.496 nan 8.290 nan 0.000 0.451 73 K N 1.171 121.563 120.400 -0.013 0.000 2.148 73 K HA 0.369 4.691 4.320 0.003 0.000 0.239 73 K C -0.281 176.327 176.600 0.014 0.000 1.018 73 K CA -0.895 55.388 56.287 -0.007 0.000 0.923 73 K CB 0.796 33.290 32.500 -0.010 0.000 1.117 73 K HN 0.454 nan 8.250 nan 0.000 0.477 74 K N 1.878 122.289 120.400 0.018 0.000 2.524 74 K HA -0.148 4.174 4.320 0.003 0.000 0.279 74 K C -0.561 176.055 176.600 0.026 0.000 0.993 74 K CA 0.722 57.028 56.287 0.032 0.000 1.030 74 K CB 0.238 32.755 32.500 0.027 0.000 0.891 74 K HN 0.481 nan 8.250 nan 0.000 0.488 75 E N 1.354 121.572 120.200 0.031 0.000 2.637 75 E HA -0.241 4.111 4.350 0.003 0.000 0.265 75 E C -1.022 175.578 176.600 -0.000 0.000 1.073 75 E CA 1.026 57.439 56.400 0.021 0.000 0.778 75 E CB -1.156 28.558 29.700 0.025 0.000 1.362 75 E HN 0.681 nan 8.360 nan 0.000 0.413 76 Q N -0.965 118.825 119.800 -0.016 0.000 2.348 76 Q HA 0.780 5.122 4.340 0.003 0.000 0.271 76 Q C -0.380 175.539 176.000 -0.136 0.000 1.067 76 Q CA -0.311 55.447 55.803 -0.075 0.000 0.839 76 Q CB 2.391 31.101 28.738 -0.047 0.000 1.354 76 Q HN 0.202 nan 8.270 nan 0.000 0.447 77 A N 1.424 124.016 122.820 -0.380 0.000 2.423 77 A HA 0.735 5.058 4.320 0.003 0.000 0.304 77 A C -2.079 175.201 177.584 -0.506 0.000 1.104 77 A CA -0.421 51.336 52.037 -0.467 0.000 0.757 77 A CB 1.413 20.020 19.000 -0.656 0.000 1.313 77 A HN 0.651 nan 8.150 nan 0.000 0.423 78 Y N 0.504 120.675 120.300 -0.215 0.000 2.470 78 Y HA 0.637 5.189 4.550 0.003 0.000 0.341 78 Y C -0.504 175.558 175.900 0.270 0.000 1.021 78 Y CA -0.718 57.403 58.100 0.035 0.000 1.025 78 Y CB 2.201 40.694 38.460 0.054 0.000 1.266 78 Y HN 0.663 nan 8.280 nan 0.000 0.448 79 S N 5.382 120.954 115.700 -0.214 0.000 2.566 79 S HA 0.822 5.294 4.470 0.003 0.000 0.298 79 S C -1.477 172.895 174.600 -0.379 0.000 1.083 79 S CA -0.820 57.305 58.200 -0.125 0.000 0.978 79 S CB 1.606 64.841 63.200 0.059 0.000 1.073 79 S HN 0.582 nan 8.310 nan 0.000 0.491 80 L N 1.593 122.716 121.223 -0.167 0.000 2.464 80 L HA 0.476 4.818 4.340 0.003 0.000 0.266 80 L C -0.863 175.797 176.870 -0.351 0.000 0.965 80 L CA -0.545 54.088 54.840 -0.346 0.000 0.833 80 L CB 2.514 44.329 42.059 -0.407 0.000 1.296 80 L HN 0.550 nan 8.230 nan 0.000 0.405 81 T N 2.675 116.993 114.554 -0.392 0.000 2.770 81 T HA 0.490 4.842 4.350 0.003 0.000 0.297 81 T C -0.419 174.071 174.700 -0.350 0.000 0.997 81 T CA -0.243 61.714 62.100 -0.239 0.000 0.949 81 T CB 0.073 68.856 68.868 -0.143 0.000 0.941 81 T HN 0.076 nan 8.240 nan 0.000 0.457 82 F N 2.613 122.501 119.950 -0.104 0.000 2.438 82 F HA 0.296 4.825 4.527 0.003 0.000 0.356 82 F C 1.882 177.641 175.800 -0.068 0.000 1.099 82 F CA -0.725 57.200 58.000 -0.126 0.000 1.185 82 F CB 0.914 39.862 39.000 -0.086 0.000 1.115 82 F HN 0.534 nan 8.300 nan 0.000 0.526 83 T N -1.562 113.019 114.554 0.046 0.000 3.129 83 T HA 0.307 4.659 4.350 0.003 0.000 0.267 83 T C 0.057 174.802 174.700 0.075 0.000 1.018 83 T CA -0.257 61.867 62.100 0.040 0.000 0.903 83 T CB -0.190 68.668 68.868 -0.017 0.000 1.067 83 T HN 0.595 nan 8.240 nan 0.000 0.549 84 E N 0.460 120.745 120.200 0.141 0.000 2.304 84 E HA 0.626 4.979 4.350 0.003 0.000 0.277 84 E C -0.898 175.865 176.600 0.271 0.000 0.898 84 E CA -0.873 55.630 56.400 0.172 0.000 0.764 84 E CB 2.261 32.059 29.700 0.164 0.000 1.216 84 E HN 0.392 nan 8.360 nan 0.000 0.419 85 A N 2.102 125.026 122.820 0.173 0.000 2.466 85 A HA 0.689 5.011 4.320 0.003 0.000 0.238 85 A C 0.557 178.192 177.584 0.085 0.000 1.074 85 A CA 1.003 53.116 52.037 0.126 0.000 0.774 85 A CB 0.284 19.322 19.000 0.063 0.000 1.015 85 A HN 0.774 nan 8.150 nan 0.000 0.498 86 G N -0.622 108.133 108.800 -0.075 0.000 2.369 86 G HA2 0.433 4.395 3.960 0.003 0.000 0.293 86 G HA3 0.433 4.395 3.960 0.003 0.000 0.293 86 G C -0.784 173.742 174.900 -0.624 0.000 1.301 86 G CA -0.204 44.693 45.100 -0.338 0.000 0.913 86 G HN 1.040 nan 8.290 nan 0.000 0.540 87 T N 1.001 115.148 114.554 -0.678 0.000 2.770 87 T HA 0.613 4.965 4.350 0.003 0.000 0.283 87 T C -1.375 172.978 174.700 -0.578 0.000 0.988 87 T CA -0.011 61.782 62.100 -0.512 0.000 0.957 87 T CB 0.730 69.457 68.868 -0.235 0.000 0.930 87 T HN 0.417 nan 8.240 nan 0.000 0.443 88 Y N 1.770 122.132 120.300 0.103 0.000 2.345 88 Y HA 0.421 4.973 4.550 0.003 0.000 0.331 88 Y C 0.264 176.385 175.900 0.368 0.000 0.959 88 Y CA -1.504 56.766 58.100 0.284 0.000 1.204 88 Y CB 0.551 39.245 38.460 0.390 0.000 1.135 88 Y HN 0.573 nan 8.280 nan 0.000 0.477 89 D N 2.756 123.381 120.400 0.375 0.000 2.264 89 D HA 0.413 5.055 4.640 0.003 0.000 0.249 89 D C -0.846 175.527 176.300 0.122 0.000 1.070 89 D CA 0.070 54.171 54.000 0.169 0.000 0.912 89 D CB 0.884 41.715 40.800 0.052 0.000 1.193 89 D HN 0.492 nan 8.370 nan 0.000 0.427 90 Y N -1.668 118.473 120.300 -0.265 0.000 2.625 90 Y HA 0.594 5.146 4.550 0.003 0.000 0.338 90 Y C -0.912 174.815 175.900 -0.288 0.000 1.123 90 Y CA -1.165 56.576 58.100 -0.600 0.000 1.046 90 Y CB 1.198 38.784 38.460 -1.457 0.000 1.299 90 Y HN 0.535 nan 8.280 nan 0.000 0.464 91 H N -0.218 118.729 119.070 -0.205 0.000 2.943 91 H HA 0.597 5.155 4.556 0.003 0.000 0.323 91 H C -1.475 173.897 175.328 0.074 0.000 1.296 91 H CA -1.300 54.699 56.048 -0.083 0.000 1.155 91 H CB 1.609 31.279 29.762 -0.152 0.000 1.882 91 H HN 1.041 nan 8.280 nan 0.000 0.553 92 C N 2.324 121.660 119.300 0.060 0.000 2.273 92 C HA 0.259 4.721 4.460 0.003 0.000 0.328 92 C C 1.860 176.809 174.990 -0.068 0.000 1.275 92 C CA 0.359 59.367 59.018 -0.017 0.000 1.704 92 C CB -0.471 27.290 27.740 0.035 0.000 2.326 92 C HN 0.887 nan 8.230 nan 0.000 0.517 93 T N 5.919 120.399 114.554 -0.123 0.000 2.592 93 T HA -0.138 4.214 4.350 0.003 0.000 0.267 93 T C -0.672 174.021 174.700 -0.011 0.000 1.060 93 T CA 2.509 64.632 62.100 0.039 0.000 1.167 93 T CB -0.937 67.945 68.868 0.023 0.000 0.863 93 T HN 0.807 nan 8.240 nan 0.000 0.431 94 P HA 0.032 nan 4.420 nan 0.000 0.245 94 P C -0.422 176.758 177.300 -0.199 0.000 1.206 94 P CA 0.908 63.845 63.100 -0.271 0.000 0.781 94 P CB -0.115 31.310 31.700 -0.458 0.000 0.994 95 H N -0.308 118.703 119.070 -0.099 0.000 2.348 95 H HA 0.295 4.853 4.556 0.004 0.000 0.232 95 H C -1.988 173.024 175.328 -0.526 0.000 1.419 95 H CA -2.133 53.647 56.048 -0.447 0.000 1.416 95 H CB 0.911 30.278 29.762 -0.659 0.000 1.510 95 H HN -0.026 nan 8.280 nan 0.000 0.507 96 P HA -0.238 nan 4.420 nan 0.000 0.218 96 P C 1.099 178.370 177.300 -0.048 0.000 1.146 96 P CA 1.196 64.278 63.100 -0.031 0.000 0.813 96 P CB -0.096 31.603 31.700 -0.003 0.000 0.778 97 F N -3.192 116.801 119.950 0.071 0.000 2.604 97 F HA 0.137 4.665 4.527 0.003 0.000 0.298 97 F C 0.970 176.797 175.800 0.045 0.000 1.131 97 F CA -0.008 58.013 58.000 0.035 0.000 1.457 97 F CB -1.468 37.543 39.000 0.018 0.000 1.095 97 F HN -0.215 nan 8.300 nan 0.000 0.574 98 M N 2.389 121.776 119.600 -0.355 0.000 2.135 98 M HA 0.362 4.844 4.480 0.003 0.000 0.345 98 M C -0.460 175.903 176.300 0.105 0.000 1.340 98 M CA 0.454 55.649 55.300 -0.176 0.000 1.162 98 M CB 0.827 33.187 32.600 -0.400 0.000 1.570 98 M HN 0.084 nan 8.290 nan 0.000 0.454 99 R N 1.317 121.899 120.500 0.138 0.000 2.795 99 R HA 0.896 5.239 4.340 0.003 0.000 0.275 99 R C -0.408 175.817 176.300 -0.125 0.000 0.981 99 R CA -0.910 55.191 56.100 0.003 0.000 0.917 99 R CB 2.533 32.798 30.300 -0.058 0.000 1.202 99 R HN 0.810 nan 8.270 nan 0.000 0.469 100 G N 0.608 108.972 108.800 -0.726 0.000 2.649 100 G HA2 0.527 4.489 3.960 0.003 0.000 0.290 100 G HA3 0.527 4.489 3.960 0.003 0.000 0.290 100 G C -1.837 172.544 174.900 -0.866 0.000 1.426 100 G CA -0.827 43.801 45.100 -0.787 0.000 0.794 100 G HN 0.530 nan 8.290 nan 0.000 0.483 101 K N -1.490 118.751 120.400 -0.265 0.000 2.532 101 K HA 0.783 5.105 4.320 0.003 0.000 0.265 101 K C -1.771 174.943 176.600 0.191 0.000 0.948 101 K CA -0.930 55.372 56.287 0.026 0.000 0.842 101 K CB 2.530 35.006 32.500 -0.040 0.000 1.392 101 K HN 0.411 nan 8.250 nan 0.000 0.436 102 V N 1.928 121.974 119.914 0.220 0.000 2.444 102 V HA 0.340 4.462 4.120 0.003 0.000 0.294 102 V C -0.893 175.119 176.094 -0.136 0.000 1.022 102 V CA -0.879 61.428 62.300 0.011 0.000 0.850 102 V CB 1.716 33.478 31.823 -0.101 0.000 0.992 102 V HN 0.613 nan 8.190 nan 0.000 0.426 103 V N 5.874 125.612 119.914 -0.293 0.000 2.328 103 V HA 0.390 4.513 4.120 0.003 0.000 0.278 103 V C -0.078 175.894 176.094 -0.203 0.000 1.021 103 V CA -0.517 61.590 62.300 -0.322 0.000 0.838 103 V CB 1.676 33.139 31.823 -0.601 0.000 0.999 103 V HN 0.620 nan 8.190 nan 0.000 0.447 104 V N 5.685 125.529 119.914 -0.116 0.000 2.370 104 V HA 0.472 4.595 4.120 0.003 0.000 0.279 104 V C 0.153 176.258 176.094 0.019 0.000 1.029 104 V CA -0.448 61.842 62.300 -0.017 0.000 0.870 104 V CB 1.170 33.059 31.823 0.110 0.000 0.984 104 V HN 0.940 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.223 120.200 0.038 0.000 2.725 105 E HA 0.000 4.352 4.350 0.003 0.000 0.291 105 E CA 0.000 56.427 56.400 0.044 0.000 0.976 105 E CB 0.000 29.737 29.700 0.061 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440