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 3gby_1_B DATA FIRST_RESID -1 DATA SEQUENCE NASVTFSYLA ETDYPVFTLG GSTADAARRL AASGCACAPV LDGERYLGXV DATA SEQUENCE HLSRLLEGRK GWPTVKEKLG EELLETVRSY RPGEQLFDNL ISVAAAKCSV DATA SEQUENCE VPLADEDGRY EGVVSRKRIL GFLAERI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.721 175.510 0.352 0.000 1.280 -1 N CA 0.000 53.192 53.050 0.237 0.000 0.885 -1 N CB 0.000 38.736 38.487 0.415 0.000 1.341 0 A N -0.089 122.869 122.820 0.230 0.000 2.024 0 A HA -0.079 4.235 4.320 -0.010 0.000 0.220 0 A C 1.774 179.468 177.584 0.184 0.000 1.164 0 A CA 1.664 53.864 52.037 0.271 0.000 0.643 0 A CB -0.170 18.903 19.000 0.120 0.000 0.806 0 A HN 0.238 nan 8.150 nan 0.000 0.451 1 S N -0.793 114.949 115.700 0.070 0.000 2.556 1 S HA 0.217 4.681 4.470 -0.010 0.000 0.216 1 S C 0.416 174.951 174.600 -0.108 0.000 0.970 1 S CA -0.327 57.864 58.200 -0.014 0.000 0.912 1 S CB 0.025 63.217 63.200 -0.013 0.000 0.790 1 S HN 0.239 nan 8.310 nan 0.000 0.504 2 V N 4.093 123.898 119.914 -0.181 0.000 2.694 2 V HA 0.096 4.210 4.120 -0.010 0.000 0.306 2 V C 0.942 176.806 176.094 -0.384 0.000 1.054 2 V CA 0.233 62.326 62.300 -0.344 0.000 1.161 2 V CB 0.308 31.840 31.823 -0.484 0.000 0.916 2 V HN 0.531 nan 8.190 nan 0.000 0.490 3 T N 1.322 115.707 114.554 -0.282 0.000 2.945 3 T HA 0.505 4.849 4.350 -0.010 0.000 0.286 3 T C 0.674 175.262 174.700 -0.188 0.000 1.025 3 T CA -0.565 61.422 62.100 -0.189 0.000 1.039 3 T CB 0.999 69.836 68.868 -0.051 0.000 1.068 3 T HN 0.217 nan 8.240 nan 0.000 0.497 4 F N 1.250 121.105 119.950 -0.158 0.000 2.192 4 F HA -0.154 4.368 4.527 -0.008 0.000 0.301 4 F C 3.087 178.809 175.800 -0.129 0.000 1.079 4 F CA 2.032 59.935 58.000 -0.162 0.000 1.303 4 F CB -0.670 38.243 39.000 -0.145 0.000 1.024 4 F HN 0.783 nan 8.300 nan 0.000 0.494 5 S N -0.555 115.198 115.700 0.088 0.000 2.392 5 S HA -0.374 4.090 4.470 -0.010 0.000 0.232 5 S C 1.935 176.530 174.600 -0.008 0.000 1.041 5 S CA 1.435 59.645 58.200 0.017 0.000 1.026 5 S CB -1.566 61.640 63.200 0.009 0.000 0.845 5 S HN 0.523 nan 8.310 nan 0.000 0.465 6 Y N 2.255 122.455 120.300 -0.167 0.000 2.193 6 Y HA -0.005 4.539 4.550 -0.011 0.000 0.285 6 Y C 1.710 177.480 175.900 -0.218 0.000 1.166 6 Y CA 1.317 59.282 58.100 -0.224 0.000 1.181 6 Y CB -0.276 37.971 38.460 -0.354 0.000 0.976 6 Y HN 0.291 nan 8.280 nan 0.000 0.520 7 L N -0.046 121.012 121.223 -0.276 0.000 2.728 7 L HA 0.385 4.719 4.340 -0.010 0.000 0.238 7 L C 0.904 177.658 176.870 -0.193 0.000 1.143 7 L CA -0.158 54.489 54.840 -0.322 0.000 0.937 7 L CB -0.454 41.460 42.059 -0.242 0.000 1.225 7 L HN 0.102 nan 8.230 nan 0.000 0.507 8 A N 1.366 124.097 122.820 -0.149 0.000 2.540 8 A HA 0.224 4.538 4.320 -0.010 0.000 0.239 8 A C 0.130 177.635 177.584 -0.131 0.000 1.061 8 A CA 0.378 52.338 52.037 -0.128 0.000 0.758 8 A CB 0.026 18.953 19.000 -0.122 0.000 0.991 8 A HN 0.406 nan 8.150 nan 0.000 0.502 9 E N 1.290 121.419 120.200 -0.120 0.000 2.248 9 E HA 0.441 4.785 4.350 -0.010 0.000 0.267 9 E C -0.054 176.516 176.600 -0.051 0.000 0.877 9 E CA -0.252 56.105 56.400 -0.072 0.000 0.759 9 E CB 1.585 31.268 29.700 -0.029 0.000 1.182 9 E HN 0.662 nan 8.360 nan 0.000 0.418 10 T N -2.527 112.016 114.554 -0.017 0.000 3.010 10 T HA -0.002 4.342 4.350 -0.010 0.000 0.257 10 T C 0.528 175.279 174.700 0.085 0.000 1.020 10 T CA -0.266 61.849 62.100 0.025 0.000 0.938 10 T CB 0.074 68.932 68.868 -0.017 0.000 1.049 10 T HN 0.268 nan 8.240 nan 0.000 0.522 11 D N 1.339 121.780 120.400 0.069 0.000 2.688 11 D HA 0.202 4.836 4.640 -0.010 0.000 0.228 11 D C -1.218 175.152 176.300 0.116 0.000 1.116 11 D CA -0.421 53.618 54.000 0.064 0.000 1.023 11 D CB -0.790 40.029 40.800 0.032 0.000 1.100 11 D HN 0.492 nan 8.370 nan 0.000 0.487 12 Y N 0.590 120.880 120.300 -0.017 0.000 2.513 12 Y HA 0.407 4.951 4.550 -0.010 0.000 0.340 12 Y C -2.466 173.380 175.900 -0.089 0.000 1.055 12 Y CA -2.291 55.790 58.100 -0.032 0.000 1.020 12 Y CB 1.657 40.113 38.460 -0.006 0.000 1.301 12 Y HN 0.023 nan 8.280 nan 0.000 0.453 13 P HA 0.175 nan 4.420 nan 0.000 0.265 13 P C -1.509 175.464 177.300 -0.545 0.000 1.193 13 P CA 0.186 62.990 63.100 -0.494 0.000 0.765 13 P CB 0.884 32.268 31.700 -0.527 0.000 0.823 14 V N 4.850 124.338 119.914 -0.710 0.000 2.808 14 V HA 0.631 4.745 4.120 -0.010 0.000 0.308 14 V C -1.501 174.177 176.094 -0.694 0.000 1.099 14 V CA -0.584 61.314 62.300 -0.670 0.000 0.920 14 V CB 1.146 32.765 31.823 -0.340 0.000 1.014 14 V HN 0.267 nan 8.190 nan 0.000 0.425 15 F N 2.161 122.081 119.950 -0.050 0.000 2.618 15 F HA 0.823 5.344 4.527 -0.010 0.000 0.332 15 F C 0.511 176.281 175.800 -0.050 0.000 1.061 15 F CA -0.826 57.152 58.000 -0.036 0.000 0.974 15 F CB 2.143 41.132 39.000 -0.019 0.000 1.310 15 F HN 0.390 nan 8.300 nan 0.000 0.491 16 T N 1.983 116.638 114.554 0.169 0.000 2.823 16 T HA 0.449 4.793 4.350 -0.010 0.000 0.279 16 T C -0.723 174.013 174.700 0.059 0.000 0.998 16 T CA -0.577 61.566 62.100 0.072 0.000 0.994 16 T CB 1.603 70.501 68.868 0.050 0.000 0.960 16 T HN 0.509 nan 8.240 nan 0.000 0.448 17 L N 3.045 124.284 121.223 0.026 0.000 2.540 17 L HA 0.391 4.725 4.340 -0.010 0.000 0.276 17 L C 1.298 178.173 176.870 0.009 0.000 1.212 17 L CA 1.927 56.773 54.840 0.010 0.000 0.893 17 L CB -0.427 41.626 42.059 -0.010 0.000 1.138 17 L HN 1.019 nan 8.230 nan 0.000 0.491 18 G N 2.370 111.172 108.800 0.003 0.000 2.176 18 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.253 18 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.253 18 G C 0.550 175.450 174.900 0.001 0.000 0.979 18 G CA 0.127 45.227 45.100 -0.000 0.000 0.641 18 G HN 1.208 nan 8.290 nan 0.000 0.530 19 G N 0.114 108.919 108.800 0.008 0.000 2.616 19 G HA2 0.584 4.538 3.960 -0.010 0.000 0.268 19 G HA3 0.584 4.538 3.960 -0.010 0.000 0.268 19 G C 0.692 175.579 174.900 -0.021 0.000 1.213 19 G CA 0.714 45.819 45.100 0.008 0.000 0.926 19 G HN 1.556 nan 8.290 nan 0.000 0.523 20 S N -0.480 115.204 115.700 -0.026 0.000 2.506 20 S HA 0.107 4.571 4.470 -0.010 0.000 0.291 20 S C 1.236 175.773 174.600 -0.104 0.000 1.230 20 S CA 0.077 58.248 58.200 -0.048 0.000 1.107 20 S CB 0.930 64.110 63.200 -0.033 0.000 0.942 20 S HN 0.507 nan 8.310 nan 0.000 0.502 21 T N 3.296 117.795 114.554 -0.091 0.000 2.867 21 T HA -0.041 4.303 4.350 -0.010 0.000 0.268 21 T C 2.151 176.795 174.700 -0.092 0.000 1.057 21 T CA 1.177 63.206 62.100 -0.118 0.000 1.136 21 T CB -0.436 68.393 68.868 -0.064 0.000 0.874 21 T HN 0.831 nan 8.240 nan 0.000 0.466 22 A N 1.878 124.674 122.820 -0.040 0.000 1.877 22 A HA -0.147 4.167 4.320 -0.010 0.000 0.216 22 A C 2.089 179.653 177.584 -0.034 0.000 1.186 22 A CA 2.033 54.075 52.037 0.008 0.000 0.620 22 A CB -0.907 18.100 19.000 0.012 0.000 0.822 22 A HN 0.517 nan 8.150 nan 0.000 0.443 23 D N -0.324 120.031 120.400 -0.075 0.000 2.104 23 D HA -0.079 4.555 4.640 -0.010 0.000 0.194 23 D C 2.042 178.239 176.300 -0.172 0.000 0.994 23 D CA 1.905 55.854 54.000 -0.084 0.000 0.830 23 D CB -0.208 40.561 40.800 -0.051 0.000 0.959 23 D HN 0.344 nan 8.370 nan 0.000 0.452 24 A N 0.559 123.137 122.820 -0.403 0.000 1.865 24 A HA -0.021 4.293 4.320 -0.010 0.000 0.217 24 A C 2.432 179.765 177.584 -0.418 0.000 1.191 24 A CA 2.565 54.018 52.037 -0.974 0.000 0.623 24 A CB -1.332 16.921 19.000 -1.246 0.000 0.826 24 A HN 0.360 nan 8.150 nan 0.000 0.444 25 A N -0.398 122.333 122.820 -0.147 0.000 1.883 25 A HA -0.205 4.109 4.320 -0.010 0.000 0.217 25 A C 2.294 180.023 177.584 0.242 0.000 1.186 25 A CA 1.892 53.996 52.037 0.113 0.000 0.624 25 A CB -0.588 18.564 19.000 0.254 0.000 0.822 25 A HN 0.571 nan 8.150 nan 0.000 0.444 26 R N -0.520 120.038 120.500 0.097 0.000 2.083 26 R HA -0.189 4.145 4.340 -0.010 0.000 0.237 26 R C 2.414 178.714 176.300 -0.000 0.000 1.137 26 R CA 1.945 58.006 56.100 -0.066 0.000 0.951 26 R CB -0.325 29.873 30.300 -0.170 0.000 0.851 26 R HN 0.524 nan 8.270 nan 0.000 0.434 27 R N 0.325 120.852 120.500 0.046 0.000 2.073 27 R HA -0.078 4.256 4.340 -0.010 0.000 0.234 27 R C 2.490 178.868 176.300 0.130 0.000 1.134 27 R CA 1.543 57.710 56.100 0.111 0.000 0.952 27 R CB -0.291 30.168 30.300 0.264 0.000 0.850 27 R HN 0.256 nan 8.270 nan 0.000 0.433 28 L N -0.174 121.162 121.223 0.189 0.000 1.989 28 L HA -0.185 4.149 4.340 -0.010 0.000 0.211 28 L C 2.639 179.576 176.870 0.112 0.000 1.071 28 L CA 1.536 56.472 54.840 0.159 0.000 0.749 28 L CB -0.597 41.569 42.059 0.179 0.000 0.890 28 L HN 0.341 nan 8.230 nan 0.000 0.431 29 A N -0.300 122.613 122.820 0.155 0.000 1.933 29 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 29 A C 2.404 180.041 177.584 0.088 0.000 1.175 29 A CA 1.693 53.831 52.037 0.169 0.000 0.628 29 A CB -0.637 18.572 19.000 0.347 0.000 0.814 29 A HN 0.435 nan 8.150 nan 0.000 0.444 30 A N -0.193 122.653 122.820 0.043 0.000 2.119 30 A HA 0.098 4.412 4.320 -0.010 0.000 0.216 30 A C 2.195 179.781 177.584 0.003 0.000 1.152 30 A CA 1.718 53.759 52.037 0.006 0.000 0.708 30 A CB -0.465 18.521 19.000 -0.024 0.000 0.805 30 A HN 0.948 nan 8.150 nan 0.000 0.460 31 S N -2.547 113.154 115.700 0.001 0.000 2.540 31 S HA 0.409 4.873 4.470 -0.010 0.000 0.218 31 S C 1.290 175.874 174.600 -0.027 0.000 0.977 31 S CA 0.987 59.168 58.200 -0.033 0.000 0.918 31 S CB -0.043 63.106 63.200 -0.086 0.000 0.806 31 S HN 1.807 nan 8.310 nan 0.000 0.496 32 G N 0.485 109.290 108.800 0.007 0.000 2.147 32 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.244 32 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.244 32 G C 0.035 174.951 174.900 0.028 0.000 1.005 32 G CA -0.047 45.066 45.100 0.023 0.000 0.713 32 G HN 0.668 nan 8.290 nan 0.000 0.515 33 C N 0.182 119.489 119.300 0.011 0.000 2.351 33 C HA 0.771 5.225 4.460 -0.010 0.000 0.326 33 C C 1.687 176.715 174.990 0.064 0.000 1.272 33 C CA 0.142 59.177 59.018 0.028 0.000 1.650 33 C CB 1.194 28.875 27.740 -0.097 0.000 2.257 33 C HN 0.867 nan 8.230 nan 0.000 0.505 34 A N 1.358 124.226 122.820 0.080 0.000 2.178 34 A HA 0.322 4.636 4.320 -0.010 0.000 0.211 34 A C 0.698 178.293 177.584 0.018 0.000 1.157 34 A CA 0.577 52.660 52.037 0.077 0.000 0.780 34 A CB -0.261 18.801 19.000 0.103 0.000 0.828 34 A HN 1.073 nan 8.150 nan 0.000 0.476 35 C N -4.066 115.231 119.300 -0.005 0.000 3.239 35 C HA 0.879 5.333 4.460 -0.010 0.000 0.329 35 C C -0.364 174.683 174.990 0.095 0.000 1.252 35 C CA -0.642 58.291 59.018 -0.141 0.000 1.323 35 C CB 0.922 28.295 27.740 -0.611 0.000 1.663 35 C HN 1.123 nan 8.230 nan 0.000 0.487 36 A N 1.358 124.253 122.820 0.125 0.000 2.604 36 A HA 1.008 5.322 4.320 -0.010 0.000 0.295 36 A C -3.284 174.375 177.584 0.125 0.000 1.067 36 A CA -1.029 51.131 52.037 0.205 0.000 0.683 36 A CB 1.120 20.137 19.000 0.029 0.000 1.281 36 A HN 0.735 nan 8.150 nan 0.000 0.407 37 P HA 0.432 nan 4.420 nan 0.000 0.274 37 P C -0.715 176.567 177.300 -0.030 0.000 1.231 37 P CA -0.066 63.065 63.100 0.052 0.000 0.790 37 P CB 0.988 32.643 31.700 -0.075 0.000 0.951 38 V N 3.490 123.418 119.914 0.023 0.000 2.540 38 V HA 0.388 4.502 4.120 -0.010 0.000 0.302 38 V C 0.335 176.382 176.094 -0.078 0.000 1.035 38 V CA -0.625 61.680 62.300 0.008 0.000 0.873 38 V CB 1.532 33.399 31.823 0.074 0.000 0.992 38 V HN 0.352 nan 8.190 nan 0.000 0.428 39 L N 2.834 124.010 121.223 -0.078 0.000 2.322 39 L HA 0.701 5.035 4.340 -0.010 0.000 0.269 39 L C -0.816 176.031 176.870 -0.039 0.000 1.012 39 L CA -0.674 54.121 54.840 -0.074 0.000 0.815 39 L CB 1.942 43.952 42.059 -0.081 0.000 1.295 39 L HN 0.540 nan 8.230 nan 0.000 0.438 40 D N 0.665 121.045 120.400 -0.033 0.000 2.453 40 D HA 0.511 5.145 4.640 -0.010 0.000 0.238 40 D C 0.525 176.825 176.300 0.000 0.000 1.088 40 D CA 0.771 54.760 54.000 -0.018 0.000 0.854 40 D CB 1.281 42.064 40.800 -0.028 0.000 1.076 40 D HN 0.749 nan 8.370 nan 0.000 0.533 41 G N 4.347 113.152 108.800 0.008 0.000 2.596 41 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.304 41 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.304 41 G C 0.870 175.790 174.900 0.033 0.000 1.189 41 G CA 0.489 45.601 45.100 0.019 0.000 0.986 41 G HN 0.552 nan 8.290 nan 0.000 0.548 42 E N 0.798 121.026 120.200 0.046 0.000 2.442 42 E HA 0.074 4.418 4.350 -0.010 0.000 0.195 42 E C 1.556 178.221 176.600 0.108 0.000 1.030 42 E CA -0.053 56.395 56.400 0.080 0.000 0.869 42 E CB 0.257 30.001 29.700 0.073 0.000 0.857 42 E HN 0.402 nan 8.360 nan 0.000 0.505 43 R N 1.378 121.922 120.500 0.073 0.000 2.298 43 R HA 0.028 4.362 4.340 -0.010 0.000 0.310 43 R C -0.783 175.570 176.300 0.088 0.000 1.068 43 R CA -0.376 55.774 56.100 0.084 0.000 0.957 43 R CB 0.358 30.679 30.300 0.034 0.000 1.003 43 R HN -0.044 nan 8.270 nan 0.000 0.454 44 Y N 5.509 125.839 120.300 0.049 0.000 2.632 44 Y HA 0.005 4.550 4.550 -0.009 0.000 0.329 44 Y C 0.036 175.935 175.900 -0.002 0.000 1.174 44 Y CA 0.368 58.477 58.100 0.014 0.000 1.469 44 Y CB 0.584 39.099 38.460 0.091 0.000 1.242 44 Y HN 0.669 nan 8.280 nan 0.000 0.540 45 L N 5.131 125.922 121.223 -0.721 0.000 2.500 45 L HA 0.451 4.785 4.340 -0.010 0.000 0.219 45 L C 1.072 177.392 176.870 -0.916 0.000 1.057 45 L CA 0.558 54.983 54.840 -0.692 0.000 0.854 45 L CB 0.152 42.025 42.059 -0.310 0.000 1.078 45 L HN 0.901 nan 8.230 nan 0.000 0.480 49 H N 5.668 124.794 119.070 0.094 0.000 2.469 49 H HA 0.377 4.927 4.556 -0.010 0.000 0.342 49 H C 0.547 175.907 175.328 0.055 0.000 1.115 49 H CA -0.272 55.827 56.048 0.084 0.000 1.204 49 H CB 2.502 32.301 29.762 0.062 0.000 1.492 49 H HN 0.673 nan 8.280 nan 0.000 0.499 50 L N 3.442 124.748 121.223 0.139 0.000 2.079 50 L HA -0.239 4.095 4.340 -0.010 0.000 0.210 50 L C 2.363 179.257 176.870 0.040 0.000 1.081 50 L CA 2.121 57.008 54.840 0.078 0.000 0.752 50 L CB -0.675 41.432 42.059 0.080 0.000 0.896 50 L HN 0.696 nan 8.230 nan 0.000 0.433 51 S N -0.645 115.098 115.700 0.072 0.000 2.383 51 S HA -0.297 4.167 4.470 -0.010 0.000 0.229 51 S C 2.186 176.787 174.600 0.003 0.000 1.030 51 S CA 1.238 59.451 58.200 0.023 0.000 1.002 51 S CB -0.664 62.559 63.200 0.037 0.000 0.829 51 S HN 0.533 nan 8.310 nan 0.000 0.467 52 R N 1.545 122.069 120.500 0.041 0.000 2.092 52 R HA 0.209 4.543 4.340 -0.010 0.000 0.231 52 R C 2.198 178.493 176.300 -0.008 0.000 1.119 52 R CA 1.371 57.480 56.100 0.016 0.000 0.970 52 R CB -1.015 29.312 30.300 0.045 0.000 0.864 52 R HN 0.552 nan 8.270 nan 0.000 0.440 53 L N -0.117 121.102 121.223 -0.007 0.000 2.141 53 L HA -0.068 4.266 4.340 -0.010 0.000 0.209 53 L C 1.719 178.544 176.870 -0.076 0.000 1.094 53 L CA 0.957 55.776 54.840 -0.036 0.000 0.763 53 L CB -0.232 41.807 42.059 -0.033 0.000 0.908 53 L HN 0.199 nan 8.230 nan 0.000 0.437 54 L N -0.761 120.394 121.223 -0.113 0.000 2.607 54 L HA 0.097 4.431 4.340 -0.010 0.000 0.228 54 L C 1.103 177.891 176.870 -0.136 0.000 1.123 54 L CA -0.210 54.518 54.840 -0.187 0.000 0.890 54 L CB -0.095 41.784 42.059 -0.300 0.000 1.103 54 L HN 0.210 nan 8.230 nan 0.000 0.468 55 E N 1.116 121.264 120.200 -0.086 0.000 2.417 55 E HA 0.118 4.462 4.350 -0.010 0.000 0.261 55 E C 1.136 177.698 176.600 -0.063 0.000 1.000 55 E CA 0.860 57.220 56.400 -0.066 0.000 0.919 55 E CB 0.518 30.191 29.700 -0.045 0.000 0.955 55 E HN 0.319 nan 8.360 nan 0.000 0.455 56 G N 4.496 113.260 108.800 -0.060 0.000 2.284 56 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.247 56 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.247 56 G C 0.292 175.159 174.900 -0.054 0.000 1.012 56 G CA 0.523 45.593 45.100 -0.049 0.000 0.618 56 G HN 0.721 nan 8.290 nan 0.000 0.521 57 R N 0.115 120.571 120.500 -0.073 0.000 2.643 57 R HA 0.812 5.146 4.340 -0.010 0.000 0.272 57 R C 0.720 176.963 176.300 -0.095 0.000 0.995 57 R CA -0.356 55.699 56.100 -0.074 0.000 1.032 57 R CB 1.275 31.529 30.300 -0.077 0.000 1.126 57 R HN 0.094 nan 8.270 nan 0.000 0.505 58 K N -0.004 120.351 120.400 -0.074 0.000 2.352 58 K HA 0.173 4.487 4.320 -0.010 0.000 0.194 58 K C 0.577 177.117 176.600 -0.099 0.000 1.038 58 K CA 0.579 56.819 56.287 -0.078 0.000 1.023 58 K CB 0.565 33.041 32.500 -0.041 0.000 0.840 58 K HN 0.759 nan 8.250 nan 0.000 0.519 59 G N -0.401 108.346 108.800 -0.088 0.000 3.119 59 G HA2 0.328 4.282 3.960 -0.010 0.000 0.206 59 G HA3 0.328 4.282 3.960 -0.010 0.000 0.206 59 G C -1.460 173.335 174.900 -0.176 0.000 1.313 59 G CA -0.812 44.260 45.100 -0.047 0.000 1.010 59 G HN 0.105 nan 8.290 nan 0.000 0.578 60 W N 0.065 121.355 121.300 -0.016 0.000 2.516 60 W HA 0.536 5.190 4.660 -0.010 0.000 0.343 60 W C -1.938 174.565 176.519 -0.027 0.000 1.094 60 W CA -1.685 55.646 57.345 -0.023 0.000 1.250 60 W CB 0.514 29.959 29.460 -0.024 0.000 1.308 60 W HN 0.207 nan 8.180 nan 0.000 0.588 61 P HA -0.064 nan 4.420 nan 0.000 0.264 61 P C 0.142 177.496 177.300 0.090 0.000 1.179 61 P CA 0.394 63.548 63.100 0.090 0.000 0.763 61 P CB 0.529 32.267 31.700 0.064 0.000 0.806 62 T N 1.094 115.677 114.554 0.050 0.000 2.824 62 T HA 0.077 4.421 4.350 -0.010 0.000 0.277 62 T C 1.349 176.059 174.700 0.018 0.000 0.975 62 T CA -0.579 61.543 62.100 0.036 0.000 0.966 62 T CB 0.616 69.499 68.868 0.025 0.000 1.054 62 T HN 0.120 nan 8.240 nan 0.000 0.533 63 V N 2.178 122.098 119.914 0.010 0.000 2.568 63 V HA -0.119 3.995 4.120 -0.010 0.000 0.253 63 V C 2.194 178.287 176.094 -0.002 0.000 1.072 63 V CA 2.084 64.385 62.300 0.001 0.000 1.084 63 V CB -0.524 31.297 31.823 -0.002 0.000 0.676 63 V HN 0.822 nan 8.190 nan 0.000 0.469 64 K N -0.349 120.052 120.400 0.000 0.000 2.288 64 K HA -0.029 4.285 4.320 -0.010 0.000 0.201 64 K C 0.840 177.437 176.600 -0.005 0.000 1.048 64 K CA 0.297 56.583 56.287 -0.002 0.000 0.956 64 K CB 0.008 32.507 32.500 -0.001 0.000 0.746 64 K HN 0.490 nan 8.250 nan 0.000 0.461 65 E N 1.210 121.407 120.200 -0.005 0.000 2.366 65 E HA 0.082 4.426 4.350 -0.010 0.000 0.266 65 E C -0.438 176.152 176.600 -0.017 0.000 1.015 65 E CA 0.227 56.621 56.400 -0.010 0.000 0.906 65 E CB 0.682 30.378 29.700 -0.008 0.000 0.979 65 E HN 0.087 nan 8.360 nan 0.000 0.443 66 K N 3.534 123.924 120.400 -0.018 0.000 2.259 66 K HA 0.368 4.682 4.320 -0.010 0.000 0.252 66 K C -0.406 176.180 176.600 -0.023 0.000 0.936 66 K CA -0.661 55.614 56.287 -0.019 0.000 0.810 66 K CB 0.906 33.398 32.500 -0.013 0.000 1.143 66 K HN 0.548 nan 8.250 nan 0.000 0.427 67 L N 3.585 124.792 121.223 -0.027 0.000 2.536 67 L HA 0.247 4.581 4.340 -0.010 0.000 0.282 67 L C 1.079 177.942 176.870 -0.012 0.000 1.147 67 L CA -0.339 54.487 54.840 -0.024 0.000 0.936 67 L CB 0.075 42.120 42.059 -0.023 0.000 1.279 67 L HN 0.975 nan 8.230 nan 0.000 0.461 68 G N 2.036 110.829 108.800 -0.012 0.000 2.528 68 G HA2 0.188 4.142 3.960 -0.010 0.000 0.289 68 G HA3 0.188 4.142 3.960 -0.010 0.000 0.289 68 G C 0.516 175.409 174.900 -0.011 0.000 1.192 68 G CA -0.397 44.696 45.100 -0.011 0.000 0.921 68 G HN 0.662 nan 8.290 nan 0.000 0.512 69 E N -0.205 119.985 120.200 -0.016 0.000 2.208 69 E HA -0.127 4.217 4.350 -0.010 0.000 0.193 69 E C 2.268 178.858 176.600 -0.017 0.000 0.988 69 E CA 0.849 57.236 56.400 -0.022 0.000 0.828 69 E CB 0.166 29.848 29.700 -0.030 0.000 0.763 69 E HN 0.718 nan 8.360 nan 0.000 0.478 70 E N 1.398 121.590 120.200 -0.013 0.000 2.267 70 E HA -0.205 4.139 4.350 -0.010 0.000 0.197 70 E C 1.688 178.286 176.600 -0.004 0.000 0.998 70 E CA 0.922 57.316 56.400 -0.010 0.000 0.830 70 E CB -0.272 29.421 29.700 -0.011 0.000 0.751 70 E HN 0.358 nan 8.360 nan 0.000 0.491 71 L N 0.551 121.775 121.223 0.001 0.000 2.554 71 L HA 0.201 4.535 4.340 -0.010 0.000 0.226 71 L C 1.044 177.937 176.870 0.037 0.000 1.137 71 L CA 0.009 54.857 54.840 0.014 0.000 0.863 71 L CB -0.136 41.931 42.059 0.013 0.000 0.985 71 L HN -0.006 nan 8.230 nan 0.000 0.451 72 L N 0.039 121.277 121.223 0.026 0.000 2.325 72 L HA 0.286 4.620 4.340 -0.010 0.000 0.279 72 L C 0.134 177.032 176.870 0.048 0.000 1.054 72 L CA -0.425 54.442 54.840 0.044 0.000 0.804 72 L CB 1.351 43.409 42.059 -0.002 0.000 1.200 72 L HN 0.032 nan 8.230 nan 0.000 0.436 73 E N 1.318 121.577 120.200 0.098 0.000 2.089 73 E HA 0.129 4.473 4.350 -0.010 0.000 0.284 73 E C -0.268 176.381 176.600 0.081 0.000 1.023 73 E CA -0.309 56.144 56.400 0.087 0.000 0.819 73 E CB 0.934 30.713 29.700 0.132 0.000 1.076 73 E HN 0.532 nan 8.360 nan 0.000 0.396 74 T N -0.209 114.365 114.554 0.033 0.000 3.945 74 T HA 0.258 4.602 4.350 -0.010 0.000 0.306 74 T C 0.511 175.250 174.700 0.066 0.000 1.475 74 T CA -0.805 61.297 62.100 0.003 0.000 1.177 74 T CB -0.868 67.973 68.868 -0.045 0.000 1.272 74 T HN 0.210 nan 8.240 nan 0.000 0.930 75 V N 0.776 120.780 119.914 0.150 0.000 3.214 75 V HA 0.605 4.719 4.120 -0.010 0.000 0.306 75 V C 0.731 176.914 176.094 0.148 0.000 1.078 75 V CA -1.681 60.701 62.300 0.138 0.000 1.077 75 V CB 0.499 32.413 31.823 0.150 0.000 1.121 75 V HN 0.915 nan 8.190 nan 0.000 0.468 76 R N 2.026 122.542 120.500 0.026 0.000 2.694 76 R HA 0.515 4.849 4.340 -0.010 0.000 0.268 76 R C 0.203 176.368 176.300 -0.225 0.000 1.061 76 R CA 0.274 56.309 56.100 -0.108 0.000 1.133 76 R CB 0.377 30.531 30.300 -0.243 0.000 1.020 76 R HN 1.051 nan 8.270 nan 0.000 0.475 77 S N 0.882 116.387 115.700 -0.325 0.000 2.739 77 S HA 0.531 4.995 4.470 -0.010 0.000 0.306 77 S C -1.055 173.117 174.600 -0.713 0.000 1.115 77 S CA -0.890 57.038 58.200 -0.454 0.000 0.985 77 S CB 0.929 63.920 63.200 -0.348 0.000 1.133 77 S HN 0.595 nan 8.310 nan 0.000 0.541 78 Y N -0.440 119.605 120.300 -0.425 0.000 2.499 78 Y HA 0.546 5.091 4.550 -0.009 0.000 0.347 78 Y C 0.616 176.274 175.900 -0.403 0.000 0.987 78 Y CA -1.071 56.707 58.100 -0.536 0.000 1.044 78 Y CB 1.628 39.339 38.460 -1.248 0.000 1.245 78 Y HN 0.561 nan 8.280 nan 0.000 0.461 79 R N 2.675 123.108 120.500 -0.112 0.000 2.539 79 R HA 0.152 4.486 4.340 -0.010 0.000 0.275 79 R C -1.848 174.437 176.300 -0.024 0.000 1.077 79 R CA -1.451 54.612 56.100 -0.060 0.000 1.097 79 R CB 0.346 30.637 30.300 -0.015 0.000 1.018 79 R HN 0.401 nan 8.270 nan 0.000 0.483 80 P HA -0.139 nan 4.420 nan 0.000 0.218 80 P C 0.868 178.214 177.300 0.076 0.000 1.146 80 P CA 1.223 64.339 63.100 0.026 0.000 0.813 80 P CB 0.234 31.923 31.700 -0.019 0.000 0.778 81 G N -1.241 107.592 108.800 0.055 0.000 3.042 81 G HA2 -0.029 3.925 3.960 -0.010 0.000 0.212 81 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.212 81 G C 0.363 175.314 174.900 0.085 0.000 1.166 81 G CA -0.101 45.030 45.100 0.052 0.000 0.767 81 G HN 0.257 nan 8.290 nan 0.000 0.546 82 E N 0.808 121.106 120.200 0.164 0.000 2.390 82 E HA 0.130 4.474 4.350 -0.010 0.000 0.261 82 E C -0.094 176.633 176.600 0.212 0.000 1.076 82 E CA -0.116 56.421 56.400 0.229 0.000 0.905 82 E CB 0.534 30.428 29.700 0.325 0.000 0.984 82 E HN 0.140 nan 8.360 nan 0.000 0.427 83 Q N 2.538 122.397 119.800 0.099 0.000 2.295 83 Q HA 0.021 4.355 4.340 -0.010 0.000 0.259 83 Q C 0.764 176.614 176.000 -0.250 0.000 0.976 83 Q CA -0.085 55.669 55.803 -0.081 0.000 0.923 83 Q CB 1.232 29.953 28.738 -0.029 0.000 1.185 83 Q HN 0.501 nan 8.270 nan 0.000 0.410 84 L N 3.097 123.913 121.223 -0.678 0.000 2.043 84 L HA -0.180 4.154 4.340 -0.010 0.000 0.212 84 L C 1.190 177.747 176.870 -0.521 0.000 1.075 84 L CA 1.965 56.159 54.840 -1.076 0.000 0.752 84 L CB -0.309 41.001 42.059 -1.248 0.000 0.891 84 L HN 0.518 nan 8.230 nan 0.000 0.432 85 F N -0.634 119.219 119.950 -0.161 0.000 2.802 85 F HA 0.041 4.563 4.527 -0.007 0.000 0.300 85 F C 1.771 177.554 175.800 -0.028 0.000 1.168 85 F CA 0.065 58.020 58.000 -0.074 0.000 1.433 85 F CB -0.908 38.067 39.000 -0.042 0.000 1.115 85 F HN 0.182 nan 8.300 nan 0.000 0.582 86 D N -0.759 119.714 120.400 0.121 0.000 2.340 86 D HA 0.011 4.645 4.640 -0.010 0.000 0.220 86 D C 1.052 177.438 176.300 0.144 0.000 1.039 86 D CA 0.555 54.630 54.000 0.125 0.000 0.866 86 D CB -0.041 40.829 40.800 0.116 0.000 0.913 86 D HN 0.239 nan 8.370 nan 0.000 0.523 87 N N -0.233 118.547 118.700 0.133 0.000 2.167 87 N HA 0.127 4.861 4.740 -0.010 0.000 0.234 87 N C 1.445 177.028 175.510 0.121 0.000 1.312 87 N CA -0.001 53.157 53.050 0.180 0.000 0.861 87 N CB 1.250 39.926 38.487 0.314 0.000 1.217 87 N HN 0.118 nan 8.380 nan 0.000 0.504 88 L N 0.548 121.833 121.223 0.104 0.000 2.093 88 L HA 0.007 4.341 4.340 -0.010 0.000 0.208 88 L C 2.093 179.016 176.870 0.088 0.000 1.085 88 L CA 1.103 55.997 54.840 0.090 0.000 0.755 88 L CB -0.266 41.864 42.059 0.119 0.000 0.904 88 L HN 0.104 nan 8.230 nan 0.000 0.435 89 I N -0.046 120.579 120.570 0.093 0.000 2.163 89 I HA -0.329 3.835 4.170 -0.010 0.000 0.243 89 I C 2.837 179.015 176.117 0.102 0.000 1.085 89 I CA 1.818 63.168 61.300 0.084 0.000 1.347 89 I CB -0.334 37.711 38.000 0.075 0.000 1.044 89 I HN 0.360 nan 8.210 nan 0.000 0.408 90 S N 0.248 116.031 115.700 0.138 0.000 2.383 90 S HA -0.104 4.360 4.470 -0.010 0.000 0.227 90 S C 1.987 176.695 174.600 0.181 0.000 1.026 90 S CA 1.068 59.374 58.200 0.175 0.000 0.981 90 S CB -0.889 62.460 63.200 0.249 0.000 0.818 90 S HN 0.239 nan 8.310 nan 0.000 0.472 91 V N 2.635 122.638 119.914 0.148 0.000 2.358 91 V HA -0.080 4.034 4.120 -0.010 0.000 0.246 91 V C 3.157 179.305 176.094 0.090 0.000 1.047 91 V CA 1.609 63.970 62.300 0.102 0.000 1.035 91 V CB -1.507 30.337 31.823 0.034 0.000 0.658 91 V HN 0.671 nan 8.190 nan 0.000 0.452 92 A N -0.030 122.838 122.820 0.081 0.000 1.972 92 A HA -0.052 4.262 4.320 -0.010 0.000 0.219 92 A C 2.295 179.923 177.584 0.073 0.000 1.169 92 A CA 1.861 53.940 52.037 0.070 0.000 0.635 92 A CB -0.561 18.475 19.000 0.060 0.000 0.810 92 A HN 0.580 nan 8.150 nan 0.000 0.446 93 A N -0.541 122.328 122.820 0.083 0.000 2.167 93 A HA 0.543 4.857 4.320 -0.010 0.000 0.214 93 A C 1.397 179.034 177.584 0.087 0.000 1.151 93 A CA 0.715 52.799 52.037 0.079 0.000 0.735 93 A CB -0.813 18.234 19.000 0.078 0.000 0.802 93 A HN 0.996 nan 8.150 nan 0.000 0.467 94 A N 0.120 123.002 122.820 0.104 0.000 2.498 94 A HA 0.277 4.591 4.320 -0.010 0.000 0.239 94 A C 1.320 178.971 177.584 0.111 0.000 1.068 94 A CA 0.483 52.590 52.037 0.116 0.000 0.766 94 A CB 0.159 19.238 19.000 0.131 0.000 1.003 94 A HN 0.494 nan 8.150 nan 0.000 0.497 95 K N 1.311 121.786 120.400 0.124 0.000 2.002 95 K HA -0.122 4.192 4.320 -0.010 0.000 0.209 95 K C 0.515 177.227 176.600 0.188 0.000 1.048 95 K CA 1.492 57.865 56.287 0.142 0.000 0.930 95 K CB -0.341 32.240 32.500 0.135 0.000 0.714 95 K HN 0.814 nan 8.250 nan 0.000 0.438 96 C N 1.530 120.958 119.300 0.214 0.000 2.703 96 C HA 0.021 4.475 4.460 -0.010 0.000 0.411 96 C C 1.911 176.962 174.990 0.101 0.000 1.290 96 C CA -0.102 59.005 59.018 0.149 0.000 2.054 96 C CB 0.809 28.604 27.740 0.091 0.000 2.732 96 C HN 0.637 nan 8.230 nan 0.000 0.650 97 S N 0.326 116.076 115.700 0.084 0.000 2.593 97 S HA 0.159 4.623 4.470 -0.010 0.000 0.217 97 S C 0.175 174.790 174.600 0.025 0.000 0.966 97 S CA 0.200 58.439 58.200 0.065 0.000 0.914 97 S CB -0.663 62.583 63.200 0.076 0.000 0.776 97 S HN 0.920 nan 8.310 nan 0.000 0.523 98 V N -0.776 119.128 119.914 -0.015 0.000 2.864 98 V HA 0.930 5.044 4.120 -0.010 0.000 0.314 98 V C -0.317 175.742 176.094 -0.059 0.000 1.073 98 V CA -0.935 61.303 62.300 -0.102 0.000 0.956 98 V CB 1.673 33.290 31.823 -0.343 0.000 1.023 98 V HN 0.377 nan 8.190 nan 0.000 0.435 99 V N 0.194 120.074 119.914 -0.058 0.000 2.581 99 V HA 0.826 4.940 4.120 -0.010 0.000 0.303 99 V C -2.592 173.439 176.094 -0.104 0.000 1.041 99 V CA -2.228 60.065 62.300 -0.012 0.000 0.907 99 V CB 1.465 33.344 31.823 0.094 0.000 0.994 99 V HN 0.913 nan 8.190 nan 0.000 0.442 100 P HA 0.479 nan 4.420 nan 0.000 0.286 100 P C -0.965 176.152 177.300 -0.305 0.000 1.261 100 P CA -0.461 62.458 63.100 -0.302 0.000 0.821 100 P CB 1.517 32.761 31.700 -0.759 0.000 1.013 101 L N 1.987 123.050 121.223 -0.266 0.000 2.295 101 L HA 0.754 5.088 4.340 -0.010 0.000 0.285 101 L C 0.416 177.159 176.870 -0.212 0.000 1.035 101 L CA -0.683 54.006 54.840 -0.253 0.000 0.806 101 L CB 1.482 43.398 42.059 -0.238 0.000 1.214 101 L HN 0.440 nan 8.230 nan 0.000 0.426 102 A N 1.809 124.538 122.820 -0.152 0.000 2.486 102 A HA 0.603 4.917 4.320 -0.010 0.000 0.300 102 A C -1.023 176.533 177.584 -0.046 0.000 1.048 102 A CA -0.753 51.253 52.037 -0.051 0.000 0.696 102 A CB 1.627 20.651 19.000 0.040 0.000 1.278 102 A HN 0.741 nan 8.150 nan 0.000 0.405 103 D N 0.473 120.861 120.400 -0.021 0.000 2.414 103 D HA 0.060 4.694 4.640 -0.010 0.000 0.259 103 D C 0.824 177.121 176.300 -0.006 0.000 1.269 103 D CA 0.051 54.040 54.000 -0.018 0.000 1.028 103 D CB 0.290 41.082 40.800 -0.014 0.000 1.093 103 D HN 0.614 nan 8.370 nan 0.000 0.545 104 E N -1.017 119.180 120.200 -0.005 0.000 2.160 104 E HA -0.187 4.157 4.350 -0.010 0.000 0.195 104 E C 0.765 177.369 176.600 0.006 0.000 0.991 104 E CA 1.246 57.645 56.400 -0.001 0.000 0.810 104 E CB 0.038 29.737 29.700 -0.001 0.000 0.742 104 E HN 0.404 nan 8.360 nan 0.000 0.466 105 D N -1.312 119.094 120.400 0.011 0.000 2.363 105 D HA -0.008 4.626 4.640 -0.010 0.000 0.226 105 D C 1.242 177.560 176.300 0.029 0.000 1.020 105 D CA 0.926 54.937 54.000 0.017 0.000 0.892 105 D CB 0.619 41.429 40.800 0.017 0.000 0.900 105 D HN 0.400 nan 8.370 nan 0.000 0.531 106 G N 1.989 110.812 108.800 0.039 0.000 2.175 106 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.244 106 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.244 106 G C 0.432 175.398 174.900 0.109 0.000 0.982 106 G CA -0.019 45.126 45.100 0.074 0.000 0.641 106 G HN 0.450 nan 8.290 nan 0.000 0.527 107 R N 0.189 120.737 120.500 0.080 0.000 2.421 107 R HA 0.313 4.647 4.340 -0.010 0.000 0.305 107 R C 0.388 176.765 176.300 0.129 0.000 1.039 107 R CA -0.562 55.598 56.100 0.099 0.000 1.003 107 R CB 0.039 30.372 30.300 0.056 0.000 0.959 107 R HN 0.320 nan 8.270 nan 0.000 0.427 108 Y N 3.905 124.235 120.300 0.049 0.000 2.717 108 Y HA -0.075 4.469 4.550 -0.010 0.000 0.330 108 Y C -0.023 175.872 175.900 -0.009 0.000 1.217 108 Y CA 0.721 58.839 58.100 0.030 0.000 1.506 108 Y CB 0.784 39.281 38.460 0.061 0.000 1.268 108 Y HN 0.692 nan 8.280 nan 0.000 0.561 109 E N 4.633 124.467 120.200 -0.609 0.000 2.812 109 E HA 0.300 4.644 4.350 -0.010 0.000 0.211 109 E C 0.546 176.730 176.600 -0.693 0.000 0.986 109 E CA 0.493 56.586 56.400 -0.511 0.000 1.119 109 E CB 0.216 29.764 29.700 -0.253 0.000 1.046 109 E HN 0.981 nan 8.360 nan 0.000 0.474 110 G N 0.527 108.489 108.800 -1.395 0.000 2.549 110 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.404 110 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.404 110 G C -0.451 174.195 174.900 -0.424 0.000 1.292 110 G CA -0.474 44.162 45.100 -0.774 0.000 0.935 110 G HN 0.395 nan 8.290 nan 0.000 0.512 111 V N -3.477 116.300 119.914 -0.227 0.000 3.102 111 V HA 0.938 5.052 4.120 -0.010 0.000 0.312 111 V C -0.084 175.899 176.094 -0.184 0.000 1.135 111 V CA -0.863 61.307 62.300 -0.217 0.000 1.022 111 V CB 1.872 33.470 31.823 -0.374 0.000 1.056 111 V HN 1.608 nan 8.190 nan 0.000 0.436 112 V N 2.412 122.242 119.914 -0.139 0.000 2.531 112 V HA 0.687 4.801 4.120 -0.010 0.000 0.301 112 V C 0.259 176.304 176.094 -0.083 0.000 1.034 112 V CA 0.139 62.395 62.300 -0.074 0.000 0.865 112 V CB 1.825 33.684 31.823 0.061 0.000 0.995 112 V HN 1.286 nan 8.190 nan 0.000 0.424 113 S N 4.817 120.470 115.700 -0.077 0.000 2.617 113 S HA 0.481 4.945 4.470 -0.010 0.000 0.283 113 S C 0.862 175.458 174.600 -0.006 0.000 1.189 113 S CA -0.761 57.411 58.200 -0.047 0.000 1.036 113 S CB 1.638 64.825 63.200 -0.021 0.000 1.014 113 S HN 0.625 nan 8.310 nan 0.000 0.522 114 R N 0.889 121.398 120.500 0.015 0.000 2.127 114 R HA -0.109 4.225 4.340 -0.010 0.000 0.238 114 R C 2.212 178.535 176.300 0.039 0.000 1.134 114 R CA 1.556 57.675 56.100 0.033 0.000 0.975 114 R CB -0.343 29.983 30.300 0.043 0.000 0.865 114 R HN 0.788 nan 8.270 nan 0.000 0.447 115 K N 1.072 121.494 120.400 0.037 0.000 2.002 115 K HA -0.158 4.156 4.320 -0.010 0.000 0.209 115 K C 2.075 178.700 176.600 0.041 0.000 1.048 115 K CA 1.364 57.676 56.287 0.041 0.000 0.930 115 K CB 0.034 32.560 32.500 0.043 0.000 0.714 115 K HN 0.080 nan 8.250 nan 0.000 0.438 116 R N 0.317 120.831 120.500 0.024 0.000 2.092 116 R HA -0.054 4.280 4.340 -0.010 0.000 0.231 116 R C 2.410 178.747 176.300 0.062 0.000 1.119 116 R CA 1.355 57.466 56.100 0.018 0.000 0.970 116 R CB -0.325 29.950 30.300 -0.041 0.000 0.864 116 R HN 0.292 nan 8.270 nan 0.000 0.440 117 I N 0.642 121.244 120.570 0.054 0.000 2.127 117 I HA -0.307 3.857 4.170 -0.010 0.000 0.241 117 I C 2.338 178.555 176.117 0.167 0.000 1.075 117 I CA 1.020 62.387 61.300 0.111 0.000 1.334 117 I CB -0.245 37.790 38.000 0.059 0.000 1.040 117 I HN 0.120 nan 8.210 nan 0.000 0.405 118 L N 1.076 122.363 121.223 0.106 0.000 2.083 118 L HA -0.097 4.237 4.340 -0.010 0.000 0.209 118 L C 2.342 179.268 176.870 0.093 0.000 1.083 118 L CA 2.113 57.006 54.840 0.087 0.000 0.752 118 L CB -1.122 40.971 42.059 0.057 0.000 0.899 118 L HN 0.210 nan 8.230 nan 0.000 0.433 119 G N -1.331 107.531 108.800 0.105 0.000 2.422 119 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.218 119 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.218 119 G C 1.532 176.531 174.900 0.165 0.000 1.146 119 G CA 0.862 46.025 45.100 0.106 0.000 0.769 119 G HN 0.436 nan 8.290 nan 0.000 0.547 120 F N 1.255 121.242 119.950 0.061 0.000 2.113 120 F HA 0.105 4.629 4.527 -0.005 0.000 0.297 120 F C 2.486 178.345 175.800 0.098 0.000 1.103 120 F CA 0.926 58.990 58.000 0.106 0.000 1.248 120 F CB -0.412 38.684 39.000 0.160 0.000 0.999 120 F HN 0.028 nan 8.300 nan 0.000 0.475 121 L N -0.014 121.235 121.223 0.043 0.000 2.042 121 L HA -0.230 4.104 4.340 -0.010 0.000 0.210 121 L C 2.753 179.545 176.870 -0.131 0.000 1.076 121 L CA 1.249 56.027 54.840 -0.103 0.000 0.749 121 L CB -1.294 40.774 42.059 0.014 0.000 0.893 121 L HN 0.251 nan 8.230 nan 0.000 0.432 122 A N -0.005 122.782 122.820 -0.054 0.000 1.978 122 A HA -0.218 4.096 4.320 -0.010 0.000 0.220 122 A C 2.027 179.568 177.584 -0.072 0.000 1.170 122 A CA 1.643 53.651 52.037 -0.047 0.000 0.636 122 A CB -0.416 18.579 19.000 -0.009 0.000 0.810 122 A HN 0.525 nan 8.150 nan 0.000 0.448 123 E N -0.910 119.231 120.200 -0.099 0.000 2.482 123 E HA -0.077 4.267 4.350 -0.010 0.000 0.196 123 E C 1.648 178.157 176.600 -0.151 0.000 1.047 123 E CA 0.802 57.141 56.400 -0.102 0.000 0.869 123 E CB 0.024 29.678 29.700 -0.076 0.000 0.836 123 E HN 0.816 nan 8.360 nan 0.000 0.520 124 R N -0.331 120.045 120.500 -0.208 0.000 2.555 124 R HA 0.251 4.585 4.340 -0.010 0.000 0.312 124 R C 0.832 177.023 176.300 -0.182 0.000 0.938 124 R CA -0.193 55.778 56.100 -0.215 0.000 1.112 124 R CB 0.205 30.311 30.300 -0.322 0.000 1.535 124 R HN -0.014 nan 8.270 nan 0.000 0.525 125 I N 0.000 120.473 120.570 -0.162 0.000 2.984 125 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 125 I CA 0.000 61.219 61.300 -0.135 0.000 1.566 125 I CB 0.000 37.929 38.000 -0.118 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494