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 1wn5_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 L N -1.070 120.155 121.223 0.003 0.000 2.387 3 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 3 L C 0.564 177.435 176.870 0.001 0.000 1.059 3 L CA -0.611 54.230 54.840 0.002 0.000 0.801 3 L CB 0.373 42.434 42.059 0.003 0.000 1.223 3 L HN 0.689 nan 8.230 nan 0.000 0.456 4 S N 0.333 116.033 115.700 0.001 0.000 2.596 4 S HA 0.058 4.528 4.470 -0.000 0.000 0.260 4 S C 0.914 175.513 174.600 -0.002 0.000 1.336 4 S CA -0.320 57.880 58.200 -0.000 0.000 0.993 4 S CB 0.745 63.945 63.200 -0.000 0.000 0.923 4 S HN 0.662 nan 8.310 nan 0.000 0.567 5 Q N 0.755 120.554 119.800 -0.003 0.000 2.167 5 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 5 Q C 2.090 178.086 176.000 -0.007 0.000 0.970 5 Q CA 1.667 57.467 55.803 -0.005 0.000 0.855 5 Q CB -0.462 28.273 28.738 -0.006 0.000 0.911 5 Q HN 0.851 nan 8.270 nan 0.000 0.438 6 E N 0.496 120.692 120.200 -0.007 0.000 2.072 6 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 6 E C 1.858 178.453 176.600 -0.008 0.000 0.985 6 E CA 0.830 57.224 56.400 -0.010 0.000 0.801 6 E CB 0.033 29.728 29.700 -0.008 0.000 0.750 6 E HN 0.464 nan 8.360 nan 0.000 0.452 7 E N 0.535 120.732 120.200 -0.004 0.000 2.106 7 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 7 E C 2.112 178.711 176.600 -0.003 0.000 0.984 7 E CA 0.791 57.190 56.400 -0.002 0.000 0.806 7 E CB -0.053 29.647 29.700 0.000 0.000 0.750 7 E HN 0.007 nan 8.360 nan 0.000 0.458 8 S N 0.010 115.708 115.700 -0.003 0.000 2.423 8 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 8 S C 1.962 176.558 174.600 -0.006 0.000 1.014 8 S CA 1.375 59.573 58.200 -0.003 0.000 0.965 8 S CB -0.196 63.002 63.200 -0.003 0.000 0.785 8 S HN 0.195 nan 8.310 nan 0.000 0.495 9 T N 2.696 117.244 114.554 -0.009 0.000 2.867 9 T HA 0.068 4.418 4.350 -0.000 0.000 0.268 9 T C 1.644 176.336 174.700 -0.014 0.000 1.057 9 T CA 1.096 63.188 62.100 -0.014 0.000 1.136 9 T CB -0.285 68.571 68.868 -0.020 0.000 0.874 9 T HN 0.337 nan 8.240 nan 0.000 0.466 10 L N 0.366 121.583 121.223 -0.010 0.000 2.046 10 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 10 L C 2.414 179.283 176.870 -0.002 0.000 1.077 10 L CA 1.268 56.104 54.840 -0.007 0.000 0.747 10 L CB -0.618 41.440 42.059 -0.001 0.000 0.896 10 L HN 0.288 nan 8.230 nan 0.000 0.432 11 I N -0.193 120.377 120.570 -0.000 0.000 2.226 11 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 11 I C 2.442 178.560 176.117 0.001 0.000 1.100 11 I CA 1.418 62.720 61.300 0.003 0.000 1.374 11 I CB -0.373 37.629 38.000 0.003 0.000 1.057 11 I HN 0.313 nan 8.210 nan 0.000 0.413 12 E N 0.492 120.691 120.200 -0.003 0.000 2.077 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 12 E C 2.346 178.943 176.600 -0.006 0.000 0.989 12 E CA 0.767 57.164 56.400 -0.004 0.000 0.800 12 E CB -0.099 29.596 29.700 -0.008 0.000 0.746 12 E HN 0.356 nan 8.360 nan 0.000 0.452 13 R N 0.642 121.137 120.500 -0.010 0.000 2.066 13 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 13 R C 2.289 178.587 176.300 -0.004 0.000 1.131 13 R CA 1.272 57.365 56.100 -0.012 0.000 0.955 13 R CB -0.824 29.463 30.300 -0.022 0.000 0.851 13 R HN 0.186 nan 8.270 nan 0.000 0.432 14 A N 0.360 123.181 122.820 0.003 0.000 1.898 14 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 14 A C 2.263 179.854 177.584 0.012 0.000 1.181 14 A CA 1.978 54.022 52.037 0.011 0.000 0.620 14 A CB -0.782 18.227 19.000 0.015 0.000 0.819 14 A HN 0.309 nan 8.150 nan 0.000 0.442 15 T N 0.347 114.907 114.554 0.009 0.000 2.746 15 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 15 T C 2.220 176.924 174.700 0.008 0.000 1.039 15 T CA 1.586 63.692 62.100 0.010 0.000 1.142 15 T CB -0.441 68.431 68.868 0.007 0.000 0.866 15 T HN 0.593 nan 8.240 nan 0.000 0.444 16 A N 1.269 124.091 122.820 0.003 0.000 1.902 16 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 16 A C 2.555 180.141 177.584 0.003 0.000 1.181 16 A CA 2.072 54.110 52.037 0.001 0.000 0.623 16 A CB -1.238 17.759 19.000 -0.004 0.000 0.818 16 A HN 0.472 nan 8.150 nan 0.000 0.443 17 T N 0.004 114.561 114.554 0.004 0.000 2.674 17 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 17 T C 1.853 176.561 174.700 0.012 0.000 1.039 17 T CA 1.629 63.732 62.100 0.006 0.000 1.150 17 T CB -0.357 68.516 68.868 0.008 0.000 0.864 17 T HN 0.362 nan 8.240 nan 0.000 0.427 18 I N 2.113 122.695 120.570 0.020 0.000 2.286 18 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 18 I C 1.558 177.691 176.117 0.027 0.000 1.115 18 I CA 1.297 62.615 61.300 0.030 0.000 1.392 18 I CB -0.409 37.612 38.000 0.035 0.000 1.065 18 I HN 0.081 nan 8.210 nan 0.000 0.418 19 N N -0.165 118.547 118.700 0.019 0.000 2.515 19 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 19 N C 1.500 177.018 175.510 0.013 0.000 1.109 19 N CA 0.715 53.775 53.050 0.016 0.000 0.903 19 N CB 0.004 38.498 38.487 0.012 0.000 0.969 19 N HN 0.287 nan 8.380 nan 0.000 0.450 20 S N 0.414 116.121 115.700 0.011 0.000 2.575 20 S HA 0.201 4.671 4.470 -0.000 0.000 0.215 20 S C 0.958 175.563 174.600 0.009 0.000 0.966 20 S CA -0.324 57.881 58.200 0.007 0.000 0.911 20 S CB 0.186 63.386 63.200 0.001 0.000 0.780 20 S HN 0.385 nan 8.310 nan 0.000 0.514 21 I N -1.110 119.470 120.570 0.017 0.000 2.797 21 I HA 0.644 4.814 4.170 -0.000 0.000 0.307 21 I C -3.063 173.076 176.117 0.037 0.000 1.033 21 I CA -2.988 58.325 61.300 0.022 0.000 1.071 21 I CB 0.794 38.807 38.000 0.021 0.000 1.255 21 I HN -0.269 nan 8.210 nan 0.000 0.445 22 P HA 0.142 nan 4.420 nan 0.000 0.266 22 P C -0.330 177.007 177.300 0.062 0.000 1.195 22 P CA -0.152 62.977 63.100 0.049 0.000 0.768 22 P CB 0.415 32.147 31.700 0.053 0.000 0.838 23 I N 1.946 122.542 120.570 0.044 0.000 2.741 23 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 23 I C 0.133 176.276 176.117 0.043 0.000 1.192 23 I CA 1.210 62.533 61.300 0.039 0.000 1.426 23 I CB -0.362 37.651 38.000 0.020 0.000 1.367 23 I HN 0.243 nan 8.210 nan 0.000 0.563 24 S N 5.007 120.734 115.700 0.044 0.000 2.556 24 S HA 0.445 4.914 4.470 -0.000 0.000 0.271 24 S C 0.225 174.800 174.600 -0.041 0.000 1.135 24 S CA -0.624 57.585 58.200 0.015 0.000 0.858 24 S CB 1.343 64.593 63.200 0.083 0.000 1.114 24 S HN 0.729 nan 8.310 nan 0.000 0.468 25 E N 1.153 121.290 120.200 -0.106 0.000 2.442 25 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 25 E C 0.105 176.571 176.600 -0.222 0.000 1.030 25 E CA 0.321 56.626 56.400 -0.160 0.000 0.869 25 E CB 0.188 29.780 29.700 -0.180 0.000 0.857 25 E HN 0.559 nan 8.360 nan 0.000 0.505 26 D N -0.327 119.897 120.400 -0.293 0.000 2.277 26 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 26 D C -0.086 175.945 176.300 -0.448 0.000 0.970 26 D CA 0.806 54.536 54.000 -0.449 0.000 0.874 26 D CB 0.336 40.638 40.800 -0.830 0.000 0.982 26 D HN 0.212 nan 8.370 nan 0.000 0.504 27 Y N 0.418 120.757 120.300 0.065 0.000 2.749 27 Y HA 0.253 4.802 4.550 -0.000 0.000 0.343 27 Y C 0.766 176.691 175.900 0.042 0.000 1.015 27 Y CA -0.635 57.501 58.100 0.060 0.000 1.270 27 Y CB 1.242 39.730 38.460 0.047 0.000 1.097 27 Y HN -0.188 nan 8.280 nan 0.000 0.571 28 S N -0.522 115.264 115.700 0.144 0.000 2.603 28 S HA 0.363 4.833 4.470 -0.000 0.000 0.232 28 S C -0.118 174.532 174.600 0.082 0.000 1.016 28 S CA -0.201 58.051 58.200 0.087 0.000 0.976 28 S CB 0.324 63.546 63.200 0.037 0.000 0.921 28 S HN 0.186 nan 8.310 nan 0.000 0.516 29 V N 1.275 121.249 119.914 0.101 0.000 2.841 29 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 29 V C -0.361 175.779 176.094 0.077 0.000 1.090 29 V CA -0.603 61.744 62.300 0.078 0.000 0.930 29 V CB 1.595 33.464 31.823 0.076 0.000 1.014 29 V HN 0.497 nan 8.190 nan 0.000 0.425 30 A N 2.211 125.065 122.820 0.057 0.000 2.380 30 A HA 0.964 5.284 4.320 -0.000 0.000 0.315 30 A C -0.436 177.173 177.584 0.041 0.000 1.101 30 A CA -0.531 51.534 52.037 0.048 0.000 0.771 30 A CB 2.062 21.084 19.000 0.037 0.000 1.287 30 A HN 0.892 nan 8.150 nan 0.000 0.436 31 S N -0.698 115.026 115.700 0.039 0.000 2.595 31 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 31 S C -0.940 173.682 174.600 0.036 0.000 1.117 31 S CA 0.162 58.384 58.200 0.036 0.000 0.873 31 S CB 1.687 64.910 63.200 0.038 0.000 1.108 31 S HN 2.189 nan 8.310 nan 0.000 0.477 32 A N 1.510 124.350 122.820 0.032 0.000 2.455 32 A HA 0.905 5.225 4.320 -0.000 0.000 0.300 32 A C -0.706 176.899 177.584 0.036 0.000 1.040 32 A CA -0.272 51.786 52.037 0.035 0.000 0.697 32 A CB 1.309 20.318 19.000 0.015 0.000 1.265 32 A HN 1.444 nan 8.150 nan 0.000 0.407 33 A N 1.150 124.007 122.820 0.063 0.000 2.413 33 A HA 0.802 5.122 4.320 -0.000 0.000 0.307 33 A C -1.350 176.283 177.584 0.082 0.000 1.087 33 A CA -0.516 51.552 52.037 0.052 0.000 0.750 33 A CB 1.363 20.381 19.000 0.030 0.000 1.296 33 A HN 1.750 nan 8.150 nan 0.000 0.423 34 L N 1.911 123.160 121.223 0.045 0.000 2.307 34 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 34 L C 0.516 177.427 176.870 0.068 0.000 1.023 34 L CA 0.169 55.037 54.840 0.046 0.000 0.810 34 L CB 1.608 43.674 42.059 0.012 0.000 1.231 34 L HN 0.826 nan 8.230 nan 0.000 0.423 35 S N 1.802 117.579 115.700 0.129 0.000 2.672 35 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 35 S C 1.191 175.836 174.600 0.075 0.000 1.207 35 S CA -0.058 58.220 58.200 0.130 0.000 1.002 35 S CB 1.211 64.573 63.200 0.271 0.000 0.998 35 S HN 0.814 nan 8.310 nan 0.000 0.542 36 S N 0.234 115.970 115.700 0.061 0.000 2.440 36 S HA -0.189 4.281 4.470 -0.000 0.000 0.238 36 S C 1.011 175.636 174.600 0.042 0.000 1.010 36 S CA 1.223 59.450 58.200 0.045 0.000 0.972 36 S CB -0.949 62.277 63.200 0.043 0.000 0.774 36 S HN 0.920 nan 8.310 nan 0.000 0.501 37 D N 0.050 120.484 120.400 0.057 0.000 2.340 37 D HA 0.311 4.951 4.640 -0.000 0.000 0.220 37 D C 1.375 177.694 176.300 0.030 0.000 1.039 37 D CA 0.563 54.590 54.000 0.045 0.000 0.866 37 D CB -0.499 40.334 40.800 0.057 0.000 0.913 37 D HN 0.583 nan 8.370 nan 0.000 0.523 38 G N -0.140 108.676 108.800 0.027 0.000 2.176 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 38 G C 0.275 175.153 174.900 -0.037 0.000 0.986 38 G CA -0.255 44.844 45.100 -0.002 0.000 0.643 38 G HN 0.425 nan 8.290 nan 0.000 0.522 39 R N -0.295 120.182 120.500 -0.039 0.000 2.500 39 R HA 0.720 5.060 4.340 -0.000 0.000 0.275 39 R C 0.159 176.277 176.300 -0.303 0.000 1.051 39 R CA -0.305 55.672 56.100 -0.205 0.000 1.088 39 R CB 0.895 31.041 30.300 -0.256 0.000 1.063 39 R HN 0.271 nan 8.270 nan 0.000 0.511 40 I N 2.293 122.567 120.570 -0.495 0.000 2.474 40 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 40 I C -0.920 174.801 176.117 -0.661 0.000 1.005 40 I CA -0.572 60.504 61.300 -0.374 0.000 1.113 40 I CB 1.281 39.168 38.000 -0.189 0.000 1.289 40 I HN 0.343 nan 8.210 nan 0.000 0.436 41 F N 2.942 122.879 119.950 -0.022 0.000 2.520 41 F HA 0.578 5.105 4.527 -0.000 0.000 0.322 41 F C 0.513 176.303 175.800 -0.018 0.000 1.103 41 F CA -0.571 57.418 58.000 -0.019 0.000 0.926 41 F CB 2.272 41.260 39.000 -0.021 0.000 1.154 41 F HN 0.384 nan 8.300 nan 0.000 0.453 42 T N -0.760 113.876 114.554 0.137 0.000 2.910 42 T HA 1.002 5.352 4.350 -0.000 0.000 0.287 42 T C -0.330 174.413 174.700 0.072 0.000 1.050 42 T CA -0.880 61.266 62.100 0.076 0.000 1.011 42 T CB 2.000 70.886 68.868 0.030 0.000 1.195 42 T HN 1.114 nan 8.240 nan 0.000 0.540 43 G N -0.650 108.178 108.800 0.046 0.000 2.338 43 G HA2 0.538 4.498 3.960 -0.000 0.000 0.295 43 G HA3 0.538 4.498 3.960 -0.000 0.000 0.295 43 G C -1.215 173.705 174.900 0.034 0.000 1.461 43 G CA -0.193 44.928 45.100 0.034 0.000 0.817 43 G HN 1.675 nan 8.290 nan 0.000 0.556 44 V N -1.210 118.722 119.914 0.030 0.000 2.960 44 V HA 0.839 4.959 4.120 -0.000 0.000 0.315 44 V C 0.189 176.343 176.094 0.100 0.000 1.087 44 V CA -1.014 61.322 62.300 0.062 0.000 0.982 44 V CB 1.832 33.686 31.823 0.052 0.000 1.039 44 V HN 1.187 nan 8.190 nan 0.000 0.437 45 N N 1.167 119.955 118.700 0.146 0.000 2.381 45 N HA 0.319 5.059 4.740 -0.000 0.000 0.254 45 N C -0.770 174.907 175.510 0.279 0.000 1.264 45 N CA -0.281 52.869 53.050 0.168 0.000 0.942 45 N CB 1.686 40.265 38.487 0.153 0.000 1.190 45 N HN 0.657 nan 8.380 nan 0.000 0.495 46 V N 1.406 121.455 119.914 0.227 0.000 2.385 46 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 46 V C -1.012 175.186 176.094 0.173 0.000 1.012 46 V CA -0.827 61.634 62.300 0.269 0.000 0.832 46 V CB -0.119 31.831 31.823 0.212 0.000 1.028 46 V HN 0.655 nan 8.190 nan 0.000 0.436 47 Y N 4.699 125.026 120.300 0.045 0.000 2.425 47 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 47 Y C 0.116 176.079 175.900 0.106 0.000 1.157 47 Y CA 0.565 58.689 58.100 0.040 0.000 1.372 47 Y CB 0.273 38.723 38.460 -0.016 0.000 1.253 47 Y HN 0.700 nan 8.280 nan 0.000 0.536 48 H N 6.672 125.436 119.070 -0.509 0.000 3.140 48 H HA 0.021 4.577 4.556 -0.000 0.000 0.336 48 H C -0.114 174.971 175.328 -0.405 0.000 1.142 48 H CA -0.458 55.434 56.048 -0.260 0.000 1.308 48 H CB 0.638 30.293 29.762 -0.180 0.000 1.970 48 H HN 0.704 nan 8.280 nan 0.000 0.521 49 F N 2.268 121.874 119.950 -0.573 0.000 2.307 49 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 49 F C 1.789 177.520 175.800 -0.116 0.000 1.076 49 F CA 1.357 59.176 58.000 -0.301 0.000 1.383 49 F CB -0.689 38.178 39.000 -0.222 0.000 1.055 49 F HN 0.376 nan 8.300 nan 0.000 0.526 50 T N -2.765 111.395 114.554 -0.657 0.000 3.148 50 T HA 0.430 4.780 4.350 -0.000 0.000 0.253 50 T C 1.343 175.932 174.700 -0.185 0.000 1.134 50 T CA 0.296 62.149 62.100 -0.411 0.000 1.051 50 T CB -0.492 68.129 68.868 -0.411 0.000 0.959 50 T HN 1.078 nan 8.240 nan 0.000 0.525 51 G N 0.477 109.177 108.800 -0.167 0.000 2.309 51 G HA2 0.109 4.068 3.960 -0.000 0.000 0.183 51 G HA3 0.109 4.068 3.960 -0.000 0.000 0.183 51 G C 0.255 175.086 174.900 -0.114 0.000 1.063 51 G CA -0.522 44.500 45.100 -0.131 0.000 0.768 51 G HN 0.870 nan 8.290 nan 0.000 0.490 52 G N 0.860 109.586 108.800 -0.123 0.000 2.391 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.234 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.234 52 G C -0.937 173.935 174.900 -0.047 0.000 1.284 52 G CA 0.060 45.121 45.100 -0.065 0.000 0.873 52 G HN 0.403 nan 8.290 nan 0.000 0.549 53 P HA 0.092 nan 4.420 nan 0.000 0.268 53 P C 0.275 177.594 177.300 0.032 0.000 1.205 53 P CA -0.310 62.794 63.100 0.006 0.000 0.771 53 P CB 0.712 32.419 31.700 0.013 0.000 0.858 54 C N 2.124 121.442 119.300 0.031 0.000 2.580 54 C HA 0.302 4.762 4.460 -0.000 0.000 0.371 54 C C 2.531 177.554 174.990 0.056 0.000 1.308 54 C CA 0.472 59.520 59.018 0.051 0.000 2.428 54 C CB 0.038 27.803 27.740 0.042 0.000 2.529 54 C HN 0.757 nan 8.230 nan 0.000 0.657 55 A N 0.839 123.699 122.820 0.066 0.000 1.948 55 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 55 A C 1.868 179.480 177.584 0.046 0.000 1.177 55 A CA 2.160 54.234 52.037 0.061 0.000 0.636 55 A CB -0.568 18.470 19.000 0.062 0.000 0.815 55 A HN 0.948 nan 8.150 nan 0.000 0.449 56 E N 0.127 120.352 120.200 0.041 0.000 2.077 56 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 56 E C 1.891 178.509 176.600 0.030 0.000 0.989 56 E CA 1.269 57.689 56.400 0.033 0.000 0.800 56 E CB -0.342 29.377 29.700 0.032 0.000 0.746 56 E HN 0.676 nan 8.360 nan 0.000 0.452 57 L N -0.057 121.184 121.223 0.031 0.000 2.141 57 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 57 L C 2.214 179.096 176.870 0.020 0.000 1.094 57 L CA 0.554 55.409 54.840 0.026 0.000 0.763 57 L CB -0.416 41.655 42.059 0.020 0.000 0.908 57 L HN 0.071 nan 8.230 nan 0.000 0.437 58 V N -0.573 119.356 119.914 0.025 0.000 2.427 58 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 58 V C 2.449 178.554 176.094 0.018 0.000 1.051 58 V CA 1.212 63.525 62.300 0.021 0.000 1.048 58 V CB -0.063 31.779 31.823 0.031 0.000 0.666 58 V HN 0.191 nan 8.190 nan 0.000 0.456 59 V N -0.550 119.379 119.914 0.026 0.000 2.358 59 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 59 V C 2.355 178.440 176.094 -0.015 0.000 1.047 59 V CA 1.581 63.900 62.300 0.031 0.000 1.035 59 V CB -0.456 31.393 31.823 0.044 0.000 0.658 59 V HN 0.391 nan 8.190 nan 0.000 0.452 60 L N 0.943 122.160 121.223 -0.010 0.000 2.042 60 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 60 L C 2.500 179.347 176.870 -0.037 0.000 1.076 60 L CA 2.337 57.172 54.840 -0.008 0.000 0.749 60 L CB -1.421 40.671 42.059 0.056 0.000 0.893 60 L HN 0.361 nan 8.230 nan 0.000 0.432 61 G N -2.409 106.374 108.800 -0.028 0.000 2.403 61 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 61 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 61 G C 1.546 176.405 174.900 -0.068 0.000 1.154 61 G CA 1.104 46.181 45.100 -0.039 0.000 0.784 61 G HN 0.370 nan 8.290 nan 0.000 0.538 62 T N 1.585 116.100 114.554 -0.064 0.000 2.777 62 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 62 T C 2.819 177.371 174.700 -0.246 0.000 1.040 62 T CA 1.342 63.405 62.100 -0.062 0.000 1.141 62 T CB -0.271 68.621 68.868 0.039 0.000 0.868 62 T HN 0.345 nan 8.240 nan 0.000 0.444 63 A N 1.533 124.076 122.820 -0.461 0.000 1.898 63 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 63 A C 2.653 179.902 177.584 -0.559 0.000 1.181 63 A CA 1.738 53.150 52.037 -1.041 0.000 0.620 63 A CB -1.122 17.406 19.000 -0.786 0.000 0.819 63 A HN 0.491 nan 8.150 nan 0.000 0.442 64 A N -0.103 122.555 122.820 -0.270 0.000 1.933 64 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 64 A C 2.427 179.937 177.584 -0.123 0.000 1.175 64 A CA 1.998 53.948 52.037 -0.146 0.000 0.628 64 A CB -0.935 18.019 19.000 -0.077 0.000 0.814 64 A HN 1.111 nan 8.150 nan 0.000 0.444 65 A N -0.740 122.009 122.820 -0.118 0.000 2.070 65 A HA 0.284 4.604 4.320 -0.000 0.000 0.220 65 A C 2.039 179.592 177.584 -0.052 0.000 1.159 65 A CA 1.632 53.630 52.037 -0.065 0.000 0.656 65 A CB -0.521 18.455 19.000 -0.040 0.000 0.800 65 A HN 1.091 nan 8.150 nan 0.000 0.453 66 A N -1.880 120.879 122.820 -0.102 0.000 2.387 66 A HA 0.567 4.887 4.320 -0.000 0.000 0.234 66 A C 1.253 178.821 177.584 -0.027 0.000 1.253 66 A CA 0.923 52.948 52.037 -0.020 0.000 0.894 66 A CB -0.778 18.279 19.000 0.096 0.000 0.963 66 A HN 1.912 nan 8.150 nan 0.000 0.508 67 A N -1.406 121.373 122.820 -0.069 0.000 2.745 67 A HA -0.072 4.248 4.320 -0.000 0.000 0.296 67 A C 1.550 179.117 177.584 -0.029 0.000 1.500 67 A CA 1.227 53.241 52.037 -0.039 0.000 0.766 67 A CB -1.996 17.000 19.000 -0.006 0.000 1.030 67 A HN 1.863 nan 8.150 nan 0.000 0.489 68 A N -0.840 121.916 122.820 -0.107 0.000 2.066 68 A HA 0.447 4.767 4.320 -0.000 0.000 0.218 68 A C 2.566 180.157 177.584 0.011 0.000 1.157 68 A CA 1.936 53.940 52.037 -0.054 0.000 0.670 68 A CB -0.750 18.048 19.000 -0.337 0.000 0.804 68 A HN 2.946 nan 8.150 nan 0.000 0.453 69 G N -0.297 108.506 108.800 0.006 0.000 2.528 69 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.262 69 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.262 69 G C -0.183 174.785 174.900 0.113 0.000 1.200 69 G CA -0.061 45.067 45.100 0.047 0.000 0.951 69 G HN 0.713 nan 8.290 nan 0.000 0.566 70 N N 0.321 119.091 118.700 0.118 0.000 2.492 70 N HA 0.387 5.127 4.740 -0.000 0.000 0.262 70 N C 0.035 175.590 175.510 0.074 0.000 1.202 70 N CA -0.088 53.074 53.050 0.188 0.000 0.926 70 N CB 0.474 39.036 38.487 0.124 0.000 1.078 70 N HN 0.441 nan 8.380 nan 0.000 0.454 71 L N 1.585 122.766 121.223 -0.070 0.000 2.307 71 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 71 L C 1.599 178.412 176.870 -0.094 0.000 1.023 71 L CA -0.402 54.307 54.840 -0.218 0.000 0.810 71 L CB 1.640 43.351 42.059 -0.581 0.000 1.231 71 L HN 0.736 nan 8.230 nan 0.000 0.423 72 T N -2.287 112.246 114.554 -0.035 0.000 3.040 72 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 72 T C 0.390 175.084 174.700 -0.009 0.000 1.064 72 T CA -0.149 61.948 62.100 -0.006 0.000 1.110 72 T CB 0.251 69.124 68.868 0.009 0.000 0.921 72 T HN 0.513 nan 8.240 nan 0.000 0.480 73 C N 0.095 119.384 119.300 -0.017 0.000 3.082 73 C HA 0.836 5.296 4.460 -0.000 0.000 0.324 73 C C -1.636 173.347 174.990 -0.013 0.000 1.210 73 C CA -1.146 57.866 59.018 -0.009 0.000 1.366 73 C CB 1.061 28.801 27.740 -0.001 0.000 1.756 73 C HN 0.686 nan 8.230 nan 0.000 0.485 74 I N 3.780 124.347 120.570 -0.006 0.000 2.913 74 I HA 0.826 4.996 4.170 -0.000 0.000 0.302 74 I C -1.502 174.620 176.117 0.008 0.000 1.246 74 I CA -0.397 60.903 61.300 -0.001 0.000 1.010 74 I CB 2.084 40.078 38.000 -0.009 0.000 1.259 74 I HN 0.612 nan 8.210 nan 0.000 0.434 75 V N 5.499 125.421 119.914 0.013 0.000 3.087 75 V HA 0.929 5.048 4.120 -0.000 0.000 0.306 75 V C -1.341 174.765 176.094 0.021 0.000 1.187 75 V CA -0.106 62.203 62.300 0.015 0.000 0.999 75 V CB 2.102 33.933 31.823 0.013 0.000 1.049 75 V HN 0.920 nan 8.190 nan 0.000 0.431 76 A N 6.055 128.889 122.820 0.023 0.000 2.355 76 A HA 0.909 5.229 4.320 -0.000 0.000 0.317 76 A C -1.299 176.301 177.584 0.027 0.000 1.094 76 A CA -0.578 51.476 52.037 0.028 0.000 0.764 76 A CB 1.271 20.290 19.000 0.033 0.000 1.230 76 A HN 0.654 nan 8.150 nan 0.000 0.448 77 I N 2.430 123.017 120.570 0.029 0.000 2.418 77 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 77 I C 0.856 176.991 176.117 0.031 0.000 1.008 77 I CA -0.223 61.092 61.300 0.026 0.000 1.104 77 I CB 1.062 39.075 38.000 0.021 0.000 1.264 77 I HN 0.782 nan 8.210 nan 0.000 0.438 78 G N 5.348 114.165 108.800 0.029 0.000 2.539 78 G HA2 0.276 4.236 3.960 -0.000 0.000 0.258 78 G HA3 0.276 4.236 3.960 -0.000 0.000 0.258 78 G C 0.298 175.215 174.900 0.028 0.000 1.202 78 G CA -0.414 44.705 45.100 0.032 0.000 0.851 78 G HN 0.732 nan 8.290 nan 0.000 0.556 79 N N -0.554 118.164 118.700 0.031 0.000 2.285 79 N HA 0.032 4.772 4.740 -0.000 0.000 0.262 79 N C 0.223 175.745 175.510 0.019 0.000 1.299 79 N CA 0.010 53.076 53.050 0.028 0.000 0.930 79 N CB -0.028 38.480 38.487 0.034 0.000 1.157 79 N HN 0.747 nan 8.380 nan 0.000 0.532 80 E N -1.357 118.852 120.200 0.016 0.000 2.269 80 E HA -0.278 4.072 4.350 -0.000 0.000 0.223 80 E C -0.763 175.843 176.600 0.010 0.000 1.244 80 E CA 0.517 56.923 56.400 0.011 0.000 0.713 80 E CB -1.803 27.901 29.700 0.008 0.000 1.178 80 E HN 0.648 nan 8.360 nan 0.000 0.370 81 N N -1.163 117.544 118.700 0.011 0.000 2.708 81 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 81 N C 0.640 176.156 175.510 0.010 0.000 1.097 81 N CA 1.534 54.590 53.050 0.010 0.000 0.710 81 N CB -0.714 37.777 38.487 0.008 0.000 1.032 81 N HN 0.512 nan 8.380 nan 0.000 0.551 82 R N 0.500 121.007 120.500 0.012 0.000 2.235 82 R HA 0.060 4.399 4.340 -0.000 0.000 0.213 82 R C 1.688 177.996 176.300 0.013 0.000 1.059 82 R CA 0.875 56.982 56.100 0.012 0.000 0.997 82 R CB -0.054 30.255 30.300 0.014 0.000 0.884 82 R HN 0.488 nan 8.270 nan 0.000 0.462 83 G N 1.293 110.101 108.800 0.014 0.000 2.598 83 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 83 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 83 G C -0.028 174.881 174.900 0.015 0.000 1.302 83 G CA -0.460 44.648 45.100 0.013 0.000 0.903 83 G HN 0.170 nan 8.290 nan 0.000 0.575 84 I N 0.931 121.510 120.570 0.014 0.000 2.710 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 84 I C 0.621 176.749 176.117 0.018 0.000 1.181 84 I CA 0.492 61.802 61.300 0.016 0.000 1.430 84 I CB 0.112 38.120 38.000 0.013 0.000 1.367 84 I HN 0.349 nan 8.210 nan 0.000 0.577 85 L N 5.765 127.001 121.223 0.021 0.000 2.381 85 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 85 L C -0.012 176.873 176.870 0.024 0.000 0.988 85 L CA -0.563 54.291 54.840 0.023 0.000 0.824 85 L CB 1.860 43.936 42.059 0.028 0.000 1.263 85 L HN 0.521 nan 8.230 nan 0.000 0.410 86 S N 3.688 119.401 115.700 0.022 0.000 2.562 86 S HA 0.186 4.656 4.470 -0.000 0.000 0.281 86 S C -2.066 172.550 174.600 0.026 0.000 1.333 86 S CA -0.729 57.484 58.200 0.022 0.000 1.052 86 S CB 0.264 63.477 63.200 0.020 0.000 0.884 86 S HN 0.416 nan 8.310 nan 0.000 0.506 87 P HA 0.113 nan 4.420 nan 0.000 0.268 87 P C 0.368 177.685 177.300 0.029 0.000 1.205 87 P CA -0.483 62.635 63.100 0.029 0.000 0.771 87 P CB 0.012 31.730 31.700 0.028 0.000 0.858 88 C N 0.902 120.221 119.300 0.031 0.000 2.633 88 C HA 0.448 4.908 4.460 -0.000 0.000 0.345 88 C C 2.390 177.396 174.990 0.027 0.000 1.384 88 C CA 0.383 59.418 59.018 0.029 0.000 2.418 88 C CB -0.693 27.066 27.740 0.031 0.000 2.425 88 C HN 0.748 nan 8.230 nan 0.000 0.705 89 G N 0.141 108.956 108.800 0.025 0.000 2.440 89 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 89 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 89 G C 1.777 176.693 174.900 0.026 0.000 1.154 89 G CA 1.009 46.124 45.100 0.025 0.000 0.767 89 G HN 0.965 nan 8.290 nan 0.000 0.552 90 R N -0.563 119.949 120.500 0.021 0.000 2.073 90 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 90 R C 2.610 178.926 176.300 0.027 0.000 1.134 90 R CA 1.659 57.771 56.100 0.020 0.000 0.952 90 R CB -0.680 29.626 30.300 0.010 0.000 0.850 90 R HN 0.348 nan 8.270 nan 0.000 0.433 91 C N 0.412 119.728 119.300 0.028 0.000 2.429 91 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 91 C C 2.607 177.619 174.990 0.038 0.000 1.262 91 C CA 0.792 59.829 59.018 0.033 0.000 1.733 91 C CB -0.960 26.800 27.740 0.032 0.000 2.010 91 C HN 0.538 nan 8.230 nan 0.000 0.483 92 R N 0.252 120.773 120.500 0.036 0.000 2.091 92 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 92 R C 2.237 178.563 176.300 0.044 0.000 1.136 92 R CA 1.675 57.798 56.100 0.038 0.000 0.959 92 R CB -0.418 29.903 30.300 0.035 0.000 0.856 92 R HN 0.482 nan 8.270 nan 0.000 0.437 93 Q N 0.740 120.568 119.800 0.046 0.000 2.046 93 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 93 Q C 2.022 178.051 176.000 0.049 0.000 0.975 93 Q CA 1.571 57.408 55.803 0.057 0.000 0.836 93 Q CB -0.097 28.682 28.738 0.068 0.000 0.896 93 Q HN 0.134 nan 8.270 nan 0.000 0.428 94 V N 0.504 120.445 119.914 0.044 0.000 2.343 94 V HA -0.260 3.859 4.120 -0.000 0.000 0.247 94 V C 2.314 178.439 176.094 0.050 0.000 1.051 94 V CA 1.734 64.058 62.300 0.039 0.000 1.036 94 V CB -0.650 31.195 31.823 0.037 0.000 0.654 94 V HN 0.356 nan 8.190 nan 0.000 0.451 95 L N -0.741 120.522 121.223 0.067 0.000 2.017 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 95 L C 2.483 179.400 176.870 0.079 0.000 1.073 95 L CA 1.353 56.252 54.840 0.099 0.000 0.745 95 L CB -0.669 41.436 42.059 0.077 0.000 0.894 95 L HN 0.346 nan 8.230 nan 0.000 0.432 96 L N -0.118 121.134 121.223 0.048 0.000 2.017 96 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 96 L C 2.047 178.920 176.870 0.004 0.000 1.073 96 L CA 1.952 56.809 54.840 0.029 0.000 0.745 96 L CB -0.722 41.352 42.059 0.024 0.000 0.894 96 L HN 0.215 nan 8.230 nan 0.000 0.432 97 D N -0.741 119.657 120.400 -0.004 0.000 2.149 97 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 97 D C 2.252 178.510 176.300 -0.071 0.000 0.972 97 D CA 1.471 55.451 54.000 -0.034 0.000 0.835 97 D CB 0.074 40.861 40.800 -0.021 0.000 0.966 97 D HN 0.401 nan 8.370 nan 0.000 0.476 98 L N -0.874 120.297 121.223 -0.086 0.000 2.408 98 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 98 L C 0.251 176.830 176.870 -0.486 0.000 1.081 98 L CA 0.559 55.251 54.840 -0.247 0.000 0.840 98 L CB 0.160 42.085 42.059 -0.224 0.000 1.002 98 L HN -0.027 nan 8.230 nan 0.000 0.468 99 H N -0.751 118.312 119.070 -0.011 0.000 2.514 99 H HA 0.140 4.696 4.556 -0.000 0.000 0.226 99 H C -1.798 173.527 175.328 -0.004 0.000 1.421 99 H CA -1.129 54.915 56.048 -0.008 0.000 1.394 99 H CB 0.553 30.312 29.762 -0.005 0.000 1.701 99 H HN -0.087 nan 8.280 nan 0.000 0.515 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 1.412 178.736 177.300 0.041 0.000 1.144 100 P CA 1.231 64.351 63.100 0.033 0.000 0.783 100 P CB 0.298 31.999 31.700 0.001 0.000 0.771 101 G N -0.829 108.006 108.800 0.058 0.000 3.088 101 G HA2 0.117 4.077 3.960 -0.000 0.000 0.217 101 G HA3 0.117 4.077 3.960 -0.000 0.000 0.217 101 G C 0.571 175.499 174.900 0.048 0.000 1.159 101 G CA -0.263 44.864 45.100 0.046 0.000 0.760 101 G HN 0.274 nan 8.290 nan 0.000 0.550 102 I N 0.430 121.038 120.570 0.063 0.000 2.720 102 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 102 I C -0.285 175.848 176.117 0.027 0.000 1.090 102 I CA -0.367 60.957 61.300 0.040 0.000 1.384 102 I CB 0.959 38.983 38.000 0.041 0.000 1.420 102 I HN -0.105 nan 8.210 nan 0.000 0.575 103 K N 5.153 125.562 120.400 0.015 0.000 2.318 103 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 103 K C -1.291 175.316 176.600 0.011 0.000 0.942 103 K CA -0.803 55.492 56.287 0.014 0.000 0.808 103 K CB 2.042 34.549 32.500 0.011 0.000 1.189 103 K HN 0.609 nan 8.250 nan 0.000 0.428 104 A N 2.906 125.734 122.820 0.013 0.000 2.337 104 A HA 0.593 4.913 4.320 -0.000 0.000 0.329 104 A C -0.518 177.074 177.584 0.012 0.000 1.146 104 A CA -0.800 51.244 52.037 0.013 0.000 0.800 104 A CB 0.472 19.482 19.000 0.017 0.000 1.220 104 A HN 0.712 nan 8.150 nan 0.000 0.472 105 I N 2.714 123.291 120.570 0.011 0.000 2.325 105 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 105 I C -0.017 176.107 176.117 0.013 0.000 1.019 105 I CA -0.271 61.036 61.300 0.011 0.000 1.302 105 I CB 1.118 39.124 38.000 0.009 0.000 1.401 105 I HN 0.569 nan 8.210 nan 0.000 0.485 106 V N 3.053 122.974 119.914 0.012 0.000 3.167 106 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 106 V C -0.737 175.363 176.094 0.011 0.000 1.207 106 V CA -1.222 61.085 62.300 0.013 0.000 1.059 106 V CB 2.017 33.848 31.823 0.014 0.000 1.079 106 V HN 0.562 nan 8.190 nan 0.000 0.446 107 K N 1.966 122.373 120.400 0.011 0.000 2.201 107 K HA 0.456 4.775 4.320 -0.000 0.000 0.278 107 K C -0.681 175.924 176.600 0.009 0.000 1.027 107 K CA -0.520 55.773 56.287 0.010 0.000 0.909 107 K CB 0.948 33.454 32.500 0.010 0.000 1.062 107 K HN 0.968 nan 8.250 nan 0.000 0.465 108 D N 0.851 121.256 120.400 0.008 0.000 2.447 108 D HA -0.053 4.587 4.640 -0.000 0.000 0.265 108 D C 0.997 177.301 176.300 0.007 0.000 1.250 108 D CA -0.479 53.526 54.000 0.008 0.000 1.046 108 D CB 0.259 41.063 40.800 0.007 0.000 1.095 108 D HN 0.385 nan 8.370 nan 0.000 0.555 109 S N -1.002 114.702 115.700 0.007 0.000 2.400 109 S HA -0.219 4.251 4.470 -0.000 0.000 0.232 109 S C 0.929 175.532 174.600 0.006 0.000 1.025 109 S CA 1.198 59.401 58.200 0.006 0.000 0.993 109 S CB -0.515 62.688 63.200 0.006 0.000 0.808 109 S HN 0.517 nan 8.310 nan 0.000 0.478 110 D N 1.399 121.802 120.400 0.005 0.000 2.349 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 110 D C 1.470 177.773 176.300 0.005 0.000 1.029 110 D CA 0.765 54.768 54.000 0.005 0.000 0.879 110 D CB -0.309 40.494 40.800 0.004 0.000 0.906 110 D HN 0.649 nan 8.370 nan 0.000 0.528 111 G N 1.068 109.872 108.800 0.006 0.000 2.155 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 111 G C 0.295 175.199 174.900 0.006 0.000 0.983 111 G CA 0.025 45.129 45.100 0.006 0.000 0.676 111 G HN 0.215 nan 8.290 nan 0.000 0.528 112 Q N 0.027 119.831 119.800 0.006 0.000 2.230 112 Q HA 0.419 4.759 4.340 -0.000 0.000 0.253 112 Q C -2.415 173.589 176.000 0.006 0.000 0.919 112 Q CA -2.011 53.795 55.803 0.005 0.000 0.908 112 Q CB 1.445 30.186 28.738 0.005 0.000 1.245 112 Q HN 0.154 nan 8.270 nan 0.000 0.437 113 P HA 0.036 nan 4.420 nan 0.000 0.265 113 P C -0.582 176.722 177.300 0.006 0.000 1.193 113 P CA 0.443 63.547 63.100 0.006 0.000 0.765 113 P CB 0.624 32.328 31.700 0.006 0.000 0.823 114 T N 1.625 116.183 114.554 0.007 0.000 3.097 114 T HA 0.625 4.975 4.350 -0.000 0.000 0.332 114 T C -1.516 173.188 174.700 0.008 0.000 1.269 114 T CA -0.582 61.522 62.100 0.007 0.000 1.076 114 T CB 0.554 69.426 68.868 0.007 0.000 1.209 114 T HN 0.244 nan 8.240 nan 0.000 0.474 115 A N 3.778 126.602 122.820 0.007 0.000 2.289 115 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 115 A C -0.395 177.195 177.584 0.009 0.000 1.208 115 A CA -0.391 51.651 52.037 0.008 0.000 0.845 115 A CB 0.393 19.397 19.000 0.007 0.000 1.125 115 A HN 0.791 nan 8.150 nan 0.000 0.517 116 V N 2.067 121.987 119.914 0.011 0.000 2.680 116 V HA 0.639 4.758 4.120 -0.000 0.000 0.309 116 V C 1.027 177.129 176.094 0.014 0.000 1.052 116 V CA -0.446 61.861 62.300 0.012 0.000 0.908 116 V CB 1.752 33.583 31.823 0.013 0.000 1.001 116 V HN 1.147 nan 8.190 nan 0.000 0.431 117 G N 1.597 110.405 108.800 0.014 0.000 2.380 117 G HA2 0.254 4.213 3.960 -0.000 0.000 0.242 117 G HA3 0.254 4.213 3.960 -0.000 0.000 0.242 117 G C 0.789 175.700 174.900 0.018 0.000 1.298 117 G CA -0.100 45.009 45.100 0.016 0.000 0.878 117 G HN 0.763 nan 8.290 nan 0.000 0.542 118 I N 1.674 122.258 120.570 0.023 0.000 2.335 118 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 118 I C 2.708 178.839 176.117 0.023 0.000 1.129 118 I CA 1.329 62.645 61.300 0.026 0.000 1.402 118 I CB -0.058 37.962 38.000 0.034 0.000 1.069 118 I HN 0.611 nan 8.210 nan 0.000 0.424 119 R N 0.161 120.673 120.500 0.020 0.000 2.152 119 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 119 R C 2.000 178.311 176.300 0.017 0.000 1.117 119 R CA 1.538 57.649 56.100 0.017 0.000 0.981 119 R CB -0.366 29.941 30.300 0.012 0.000 0.870 119 R HN 0.544 nan 8.270 nan 0.000 0.451 120 E N 0.496 120.706 120.200 0.016 0.000 2.204 120 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 120 E C 1.642 178.253 176.600 0.017 0.000 0.989 120 E CA 0.709 57.118 56.400 0.015 0.000 0.824 120 E CB 0.073 29.781 29.700 0.014 0.000 0.756 120 E HN 0.334 nan 8.360 nan 0.000 0.477 121 L N 0.262 121.497 121.223 0.020 0.000 2.558 121 L HA 0.085 4.425 4.340 -0.000 0.000 0.225 121 L C 0.855 177.740 176.870 0.024 0.000 1.128 121 L CA 0.286 55.139 54.840 0.021 0.000 0.868 121 L CB 0.340 42.413 42.059 0.022 0.000 1.006 121 L HN 0.060 nan 8.230 nan 0.000 0.454 122 L N 1.893 123.131 121.223 0.025 0.000 2.551 122 L HA 0.314 4.654 4.340 -0.000 0.000 0.248 122 L C -2.287 174.600 176.870 0.029 0.000 1.509 122 L CA -1.401 53.457 54.840 0.030 0.000 0.842 122 L CB 1.286 43.367 42.059 0.037 0.000 1.087 122 L HN -0.125 nan 8.230 nan 0.000 0.512 123 P HA 0.046 nan 4.420 nan 0.000 0.268 123 P C 0.350 177.667 177.300 0.027 0.000 1.204 123 P CA 0.532 63.646 63.100 0.022 0.000 0.768 123 P CB 1.296 33.007 31.700 0.019 0.000 0.842 124 S N 0.083 115.798 115.700 0.025 0.000 3.587 124 S HA -0.157 4.313 4.470 -0.000 0.000 0.337 124 S C 1.050 175.678 174.600 0.047 0.000 1.119 124 S CA 0.872 59.090 58.200 0.031 0.000 0.976 124 S CB -2.011 61.207 63.200 0.030 0.000 0.922 124 S HN 1.037 nan 8.310 nan 0.000 0.503 125 G N 0.028 108.855 108.800 0.045 0.000 2.647 125 G HA2 0.305 4.264 3.960 -0.000 0.000 0.234 125 G HA3 0.305 4.264 3.960 -0.000 0.000 0.234 125 G C -0.205 174.752 174.900 0.095 0.000 1.252 125 G CA -0.052 45.089 45.100 0.068 0.000 0.846 125 G HN 0.440 nan 8.290 nan 0.000 0.589 126 Y N 0.000 120.301 120.300 0.002 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 126 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 126 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758