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 2oz1_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MADAQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 0.565 120.791 120.200 0.043 0.000 2.227 2 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 2 E C -0.537 176.109 176.600 0.077 0.000 0.990 2 E CA -0.928 55.510 56.400 0.063 0.000 0.856 2 E CB 2.320 32.073 29.700 0.089 0.000 1.159 2 E HN 0.421 nan 8.360 nan 0.000 0.401 3 V N 2.229 122.204 119.914 0.102 0.000 2.406 3 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 3 V C 0.209 176.430 176.094 0.212 0.000 1.043 3 V CA -0.629 61.746 62.300 0.126 0.000 0.915 3 V CB 0.873 32.766 31.823 0.117 0.000 0.988 3 V HN 0.781 nan 8.190 nan 0.000 0.466 4 A N 7.131 130.027 122.820 0.127 0.000 2.445 4 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 4 A C -1.038 176.546 177.584 -0.000 0.000 1.075 4 A CA -0.996 51.078 52.037 0.061 0.000 0.777 4 A CB -0.055 18.950 19.000 0.007 0.000 1.013 4 A HN 0.701 nan 8.150 nan 0.000 0.493 5 P HA -0.203 nan 4.420 nan 0.000 0.218 5 P C 1.502 178.734 177.300 -0.113 0.000 1.152 5 P CA 2.220 65.060 63.100 -0.433 0.000 0.857 5 P CB 0.072 31.415 31.700 -0.595 0.000 0.787 6 G N -1.330 107.421 108.800 -0.082 0.000 2.598 6 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 6 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 6 G C 0.791 175.688 174.900 -0.005 0.000 1.131 6 G CA 0.452 45.528 45.100 -0.040 0.000 0.785 6 G HN 0.220 nan 8.290 nan 0.000 0.539 7 D N -0.062 120.349 120.400 0.019 0.000 2.395 7 D HA 0.130 4.770 4.640 -0.000 0.000 0.213 7 D C 0.579 176.912 176.300 0.054 0.000 1.110 7 D CA -0.132 53.887 54.000 0.033 0.000 0.835 7 D CB 1.117 41.938 40.800 0.035 0.000 0.965 7 D HN 0.017 nan 8.370 nan 0.000 0.505 8 V N 1.824 121.785 119.914 0.078 0.000 2.521 8 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 8 V C 0.711 176.842 176.094 0.062 0.000 1.034 8 V CA -0.628 61.732 62.300 0.100 0.000 1.045 8 V CB 0.832 32.756 31.823 0.168 0.000 0.974 8 V HN 0.143 nan 8.190 nan 0.000 0.480 9 A N 7.720 130.570 122.820 0.050 0.000 2.376 9 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 9 A C -0.254 177.351 177.584 0.035 0.000 1.271 9 A CA -0.195 51.862 52.037 0.034 0.000 0.926 9 A CB -0.435 18.580 19.000 0.026 0.000 1.141 9 A HN 0.772 nan 8.150 nan 0.000 0.539 10 I N 3.052 123.639 120.570 0.029 0.000 2.404 10 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 10 I C -0.062 176.058 176.117 0.006 0.000 0.992 10 I CA -0.817 60.500 61.300 0.028 0.000 1.149 10 I CB 1.823 39.842 38.000 0.031 0.000 1.315 10 I HN 0.785 nan 8.210 nan 0.000 0.446 11 D N 4.359 124.757 120.400 -0.003 0.000 2.478 11 D HA 0.144 4.784 4.640 -0.000 0.000 0.269 11 D C 1.403 177.659 176.300 -0.073 0.000 1.232 11 D CA -0.545 53.429 54.000 -0.042 0.000 1.059 11 D CB 0.649 41.412 40.800 -0.061 0.000 1.104 11 D HN 0.574 nan 8.370 nan 0.000 0.566 12 G N -1.393 107.350 108.800 -0.095 0.000 2.501 12 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 12 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 12 G C 1.087 175.904 174.900 -0.139 0.000 1.114 12 G CA 0.531 45.572 45.100 -0.100 0.000 0.757 12 G HN 0.545 nan 8.290 nan 0.000 0.559 13 Q N -1.027 118.633 119.800 -0.234 0.000 2.282 13 Q HA 0.298 4.638 4.340 -0.000 0.000 0.206 13 Q C 1.530 177.441 176.000 -0.148 0.000 0.878 13 Q CA 0.275 55.894 55.803 -0.307 0.000 0.944 13 Q CB 0.812 29.141 28.738 -0.681 0.000 1.100 13 Q HN 0.446 nan 8.270 nan 0.000 0.509 14 G N 1.339 110.107 108.800 -0.053 0.000 2.131 14 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 14 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 14 G C -0.415 174.593 174.900 0.181 0.000 0.990 14 G CA -0.298 44.831 45.100 0.048 0.000 0.671 14 G HN 0.321 nan 8.290 nan 0.000 0.521 15 H N -0.547 118.478 119.070 -0.074 0.000 2.548 15 H HA 0.567 5.123 4.556 -0.000 0.000 0.331 15 H C 0.191 175.500 175.328 -0.032 0.000 1.093 15 H CA -0.594 55.418 56.048 -0.061 0.000 1.367 15 H CB 1.637 31.361 29.762 -0.063 0.000 1.455 15 H HN 0.134 nan 8.280 nan 0.000 0.519 16 V N 2.953 122.914 119.914 0.079 0.000 2.304 16 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 16 V C 1.183 177.295 176.094 0.029 0.000 1.018 16 V CA -0.279 62.049 62.300 0.047 0.000 0.814 16 V CB 0.685 32.528 31.823 0.032 0.000 1.021 16 V HN 1.004 nan 8.190 nan 0.000 0.440 17 A N 4.618 127.460 122.820 0.037 0.000 1.930 17 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 17 A C 1.454 179.045 177.584 0.012 0.000 1.175 17 A CA 0.890 52.943 52.037 0.026 0.000 0.627 17 A CB 0.013 19.031 19.000 0.029 0.000 0.815 17 A HN 0.632 nan 8.150 nan 0.000 0.443 18 R N 0.572 121.079 120.500 0.012 0.000 2.312 18 R HA 0.367 4.707 4.340 -0.000 0.000 0.311 18 R C -2.875 173.424 176.300 -0.003 0.000 1.004 18 R CA -2.191 53.913 56.100 0.007 0.000 0.902 18 R CB 0.614 30.922 30.300 0.013 0.000 1.073 18 R HN 0.057 nan 8.270 nan 0.000 0.457 19 P HA -0.067 nan 4.420 nan 0.000 0.267 19 P C 0.290 177.572 177.300 -0.029 0.000 1.201 19 P CA 0.218 63.303 63.100 -0.026 0.000 0.775 19 P CB 0.541 32.229 31.700 -0.020 0.000 0.854 20 L N -0.284 120.898 121.223 -0.068 0.000 2.478 20 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 20 L C 1.199 178.051 176.870 -0.030 0.000 1.140 20 L CA 0.986 55.778 54.840 -0.080 0.000 0.842 20 L CB -0.261 41.635 42.059 -0.272 0.000 0.953 20 L HN 0.442 nan 8.230 nan 0.000 0.452 21 T N -1.390 113.147 114.554 -0.027 0.000 2.889 21 T HA 0.188 4.538 4.350 -0.000 0.000 0.315 21 T C -0.471 174.227 174.700 -0.005 0.000 1.291 21 T CA -0.581 61.516 62.100 -0.006 0.000 1.028 21 T CB 1.751 70.614 68.868 -0.008 0.000 1.235 21 T HN 0.225 nan 8.240 nan 0.000 0.491 22 D N 1.504 121.906 120.400 0.003 0.000 2.349 22 D HA 0.305 4.945 4.640 -0.000 0.000 0.215 22 D C 0.877 177.177 176.300 0.001 0.000 1.016 22 D CA -0.022 53.980 54.000 0.002 0.000 0.870 22 D CB -0.107 40.696 40.800 0.006 0.000 0.917 22 D HN 0.616 nan 8.370 nan 0.000 0.524 23 A N 1.870 124.691 122.820 0.001 0.000 2.488 23 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 23 A C -1.951 175.632 177.584 -0.003 0.000 1.083 23 A CA -1.106 50.931 52.037 0.001 0.000 0.768 23 A CB -0.087 18.914 19.000 0.002 0.000 1.017 23 A HN 0.128 nan 8.150 nan 0.000 0.496 24 P HA 0.166 nan 4.420 nan 0.000 0.271 24 P C 0.412 177.711 177.300 -0.002 0.000 1.220 24 P CA 0.254 63.353 63.100 -0.002 0.000 0.768 24 P CB 0.664 32.365 31.700 0.000 0.000 0.848 25 G N 2.441 111.239 108.800 -0.004 0.000 2.272 25 G HA2 0.061 4.021 3.960 -0.000 0.000 0.247 25 G HA3 0.061 4.021 3.960 -0.000 0.000 0.247 25 G C -0.346 174.559 174.900 0.008 0.000 1.272 25 G CA -0.045 45.054 45.100 -0.001 0.000 0.921 25 G HN 0.501 nan 8.290 nan 0.000 0.495 26 D N 3.031 123.438 120.400 0.011 0.000 2.454 26 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 26 D C -1.055 175.265 176.300 0.033 0.000 1.081 26 D CA -2.505 51.505 54.000 0.017 0.000 0.864 26 D CB 1.874 42.678 40.800 0.007 0.000 1.040 26 D HN 0.117 nan 8.370 nan 0.000 0.517 27 P HA -0.130 nan 4.420 nan 0.000 0.222 27 P C 1.482 178.834 177.300 0.087 0.000 1.147 27 P CA 0.346 63.523 63.100 0.129 0.000 0.790 27 P CB 0.536 32.325 31.700 0.148 0.000 0.780 28 V N 0.805 120.739 119.914 0.033 0.000 2.307 28 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 28 V C 2.792 178.855 176.094 -0.050 0.000 1.045 28 V CA 2.257 64.550 62.300 -0.012 0.000 1.024 28 V CB -1.226 30.594 31.823 -0.005 0.000 0.651 28 V HN 0.136 nan 8.190 nan 0.000 0.449 29 E N 0.925 121.107 120.200 -0.030 0.000 2.072 29 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 29 E C 2.200 178.764 176.600 -0.060 0.000 0.985 29 E CA 1.475 57.852 56.400 -0.040 0.000 0.801 29 E CB -0.916 28.772 29.700 -0.020 0.000 0.750 29 E HN 0.434 nan 8.360 nan 0.000 0.452 30 G N 1.039 109.817 108.800 -0.037 0.000 2.574 30 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.220 30 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.220 30 G C 1.779 176.570 174.900 -0.182 0.000 1.173 30 G CA 1.160 46.240 45.100 -0.033 0.000 0.772 30 G HN 0.329 nan 8.290 nan 0.000 0.585 31 R N 0.227 120.487 120.500 -0.401 0.000 2.075 31 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 31 R C 2.638 178.721 176.300 -0.362 0.000 1.126 31 R CA 1.277 56.926 56.100 -0.752 0.000 0.963 31 R CB -0.316 29.476 30.300 -0.847 0.000 0.858 31 R HN 0.360 nan 8.270 nan 0.000 0.435 32 R N 0.569 120.940 120.500 -0.214 0.000 2.083 32 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 32 R C 2.292 178.532 176.300 -0.099 0.000 1.137 32 R CA 1.611 57.635 56.100 -0.126 0.000 0.951 32 R CB -0.350 29.901 30.300 -0.082 0.000 0.851 32 R HN 0.271 nan 8.270 nan 0.000 0.434 33 L N 0.398 121.564 121.223 -0.094 0.000 2.131 33 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 33 L C 2.615 179.443 176.870 -0.069 0.000 1.092 33 L CA 0.896 55.697 54.840 -0.066 0.000 0.759 33 L CB -0.300 41.725 42.059 -0.057 0.000 0.903 33 L HN 0.277 nan 8.230 nan 0.000 0.435 34 M N -0.530 119.009 119.600 -0.101 0.000 2.144 34 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 34 M C 2.252 178.530 176.300 -0.037 0.000 1.067 34 M CA 2.357 57.613 55.300 -0.074 0.000 1.095 34 M CB -1.474 31.060 32.600 -0.110 0.000 1.365 34 M HN 0.440 nan 8.290 nan 0.000 0.406 35 T N -3.579 110.945 114.554 -0.049 0.000 3.060 35 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 35 T C 0.604 175.300 174.700 -0.005 0.000 1.079 35 T CA -0.314 61.774 62.100 -0.021 0.000 1.013 35 T CB -0.060 68.788 68.868 -0.034 0.000 0.975 35 T HN 0.145 nan 8.240 nan 0.000 0.518 36 D N 1.967 122.361 120.400 -0.010 0.000 2.349 36 D HA 0.098 4.738 4.640 -0.000 0.000 0.266 36 D C 1.142 177.462 176.300 0.033 0.000 1.293 36 D CA -0.057 53.947 54.000 0.008 0.000 0.926 36 D CB 0.708 41.510 40.800 0.004 0.000 1.090 36 D HN 0.217 nan 8.370 nan 0.000 0.502 37 R N 1.921 122.443 120.500 0.036 0.000 2.193 37 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 37 R C 1.873 178.224 176.300 0.085 0.000 1.110 37 R CA 0.963 57.092 56.100 0.048 0.000 0.988 37 R CB 0.144 30.457 30.300 0.021 0.000 0.871 37 R HN 0.202 nan 8.270 nan 0.000 0.458 38 S N -1.593 114.160 115.700 0.088 0.000 2.517 38 S HA 0.122 4.591 4.470 -0.000 0.000 0.214 38 S C 1.079 175.755 174.600 0.127 0.000 0.991 38 S CA 0.028 58.305 58.200 0.129 0.000 0.906 38 S CB 0.479 63.738 63.200 0.098 0.000 0.789 38 S HN 0.123 nan 8.310 nan 0.000 0.513 39 V N -0.165 119.807 119.914 0.097 0.000 3.204 39 V HA 0.379 4.499 4.120 -0.000 0.000 0.218 39 V C 2.467 178.626 176.094 0.109 0.000 1.159 39 V CA 0.892 63.247 62.300 0.092 0.000 1.282 39 V CB -1.125 30.729 31.823 0.051 0.000 1.225 39 V HN 0.377 nan 8.190 nan 0.000 0.509 40 G N -0.609 108.209 108.800 0.029 0.000 2.441 40 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.212 40 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.212 40 G C 0.742 175.662 174.900 0.032 0.000 1.164 40 G CA 0.818 45.872 45.100 -0.076 0.000 0.811 40 G HN 0.593 nan 8.290 nan 0.000 0.535 41 N N -1.212 117.522 118.700 0.057 0.000 2.721 41 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 41 N C 1.155 176.726 175.510 0.101 0.000 1.072 41 N CA 0.680 53.784 53.050 0.090 0.000 0.710 41 N CB -1.644 36.924 38.487 0.135 0.000 0.993 41 N HN 0.284 nan 8.380 nan 0.000 0.547 42 C N -0.285 119.059 119.300 0.073 0.000 2.425 42 C HA -0.068 4.391 4.460 -0.000 0.000 0.277 42 C C 2.721 177.813 174.990 0.171 0.000 1.280 42 C CA 0.575 59.674 59.018 0.135 0.000 1.744 42 C CB -1.318 26.466 27.740 0.073 0.000 1.989 42 C HN 0.766 nan 8.230 nan 0.000 0.491 43 I N 2.043 122.677 120.570 0.108 0.000 2.756 43 I HA -0.029 4.141 4.170 -0.000 0.000 0.262 43 I C 2.295 178.460 176.117 0.080 0.000 1.225 43 I CA 1.881 63.239 61.300 0.097 0.000 1.472 43 I CB -1.711 36.327 38.000 0.064 0.000 1.094 43 I HN 0.191 nan 8.210 nan 0.000 0.454 44 A N 0.803 123.667 122.820 0.072 0.000 1.940 44 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 44 A C 2.286 179.878 177.584 0.014 0.000 1.176 44 A CA 2.210 54.277 52.037 0.049 0.000 0.631 44 A CB -1.022 18.011 19.000 0.055 0.000 0.814 44 A HN 0.663 nan 8.150 nan 0.000 0.446 45 C N -2.226 117.064 119.300 -0.016 0.000 3.364 45 C HA 0.348 4.808 4.460 -0.000 0.000 0.340 45 C C 0.483 175.296 174.990 -0.294 0.000 1.336 45 C CA -0.671 58.246 59.018 -0.169 0.000 1.778 45 C CB -0.685 26.901 27.740 -0.257 0.000 2.398 45 C HN 0.536 nan 8.230 nan 0.000 0.667 46 H N 1.078 120.172 119.070 0.041 0.000 2.538 46 H HA 0.363 4.919 4.556 -0.000 0.000 0.353 46 H C -0.631 174.718 175.328 0.034 0.000 1.109 46 H CA 0.007 56.076 56.048 0.035 0.000 1.192 46 H CB 1.257 31.044 29.762 0.040 0.000 1.555 46 H HN 0.250 nan 8.280 nan 0.000 0.518 47 E N 2.433 122.732 120.200 0.165 0.000 2.249 47 E HA 0.336 4.685 4.350 -0.000 0.000 0.280 47 E C -1.075 175.584 176.600 0.098 0.000 1.016 47 E CA -0.699 55.761 56.400 0.101 0.000 0.830 47 E CB 1.288 31.027 29.700 0.065 0.000 1.081 47 E HN 0.301 nan 8.360 nan 0.000 0.395 48 V N 3.708 123.668 119.914 0.077 0.000 2.509 48 V HA 0.040 4.159 4.120 -0.000 0.000 0.289 48 V C 1.290 177.415 176.094 0.052 0.000 1.026 48 V CA -0.312 62.030 62.300 0.070 0.000 0.872 48 V CB 1.039 32.934 31.823 0.120 0.000 1.017 48 V HN 0.899 nan 8.190 nan 0.000 0.436 49 T N -0.429 114.144 114.554 0.032 0.000 2.833 49 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 49 T C 1.481 176.197 174.700 0.026 0.000 1.054 49 T CA 1.844 63.956 62.100 0.019 0.000 1.135 49 T CB -0.039 68.834 68.868 0.007 0.000 0.869 49 T HN 0.581 nan 8.240 nan 0.000 0.466 50 E N 1.098 121.323 120.200 0.041 0.000 2.171 50 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 50 E C 0.908 177.552 176.600 0.074 0.000 0.997 50 E CA 0.906 57.344 56.400 0.063 0.000 0.810 50 E CB -0.305 29.453 29.700 0.098 0.000 0.738 50 E HN 0.650 nan 8.360 nan 0.000 0.467 51 M N 0.251 119.894 119.600 0.072 0.000 3.654 51 M HA 0.170 4.650 4.480 -0.000 0.000 0.212 51 M C 0.982 177.285 176.300 0.004 0.000 1.354 51 M CA -0.265 55.055 55.300 0.034 0.000 1.564 51 M CB 0.743 33.360 32.600 0.028 0.000 1.056 51 M HN -0.053 nan 8.290 nan 0.000 0.608 52 A N -0.078 122.741 122.820 -0.001 0.000 2.216 52 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 52 A C 1.767 179.330 177.584 -0.035 0.000 1.160 52 A CA 1.365 53.391 52.037 -0.019 0.000 0.725 52 A CB -0.326 18.665 19.000 -0.015 0.000 0.784 52 A HN 0.558 nan 8.150 nan 0.000 0.472 53 D N 0.051 120.432 120.400 -0.031 0.000 2.234 53 D HA 0.140 4.779 4.640 -0.000 0.000 0.205 53 D C 0.864 177.133 176.300 -0.052 0.000 0.962 53 D CA 0.919 54.894 54.000 -0.041 0.000 0.855 53 D CB -0.103 40.674 40.800 -0.039 0.000 0.951 53 D HN 0.345 nan 8.370 nan 0.000 0.500 54 A N 0.716 123.508 122.820 -0.046 0.000 2.362 54 A HA 0.367 4.687 4.320 -0.000 0.000 0.276 54 A C 0.151 177.689 177.584 -0.076 0.000 1.153 54 A CA -0.288 51.723 52.037 -0.043 0.000 0.813 54 A CB 0.437 19.427 19.000 -0.017 0.000 1.081 54 A HN 0.200 nan 8.150 nan 0.000 0.507 55 Q N 1.119 120.866 119.800 -0.088 0.000 2.230 55 Q HA 0.531 4.871 4.340 -0.000 0.000 0.248 55 Q C -0.909 175.039 176.000 -0.086 0.000 0.915 55 Q CA -0.509 55.166 55.803 -0.213 0.000 0.900 55 Q CB 0.327 28.931 28.738 -0.223 0.000 1.229 55 Q HN 0.654 nan 8.270 nan 0.000 0.439 56 F N 1.738 121.687 119.950 -0.002 0.000 2.694 56 F HA -0.226 4.301 4.527 -0.000 0.000 0.215 56 F C -1.736 174.065 175.800 0.001 0.000 1.032 56 F CA -0.523 57.475 58.000 -0.002 0.000 0.871 56 F CB -1.189 37.807 39.000 -0.006 0.000 0.776 56 F HN 0.391 nan 8.300 nan 0.000 0.850 57 P HA 0.233 nan 4.420 nan 0.000 0.271 57 P C 0.665 178.014 177.300 0.081 0.000 1.216 57 P CA 0.213 63.363 63.100 0.083 0.000 0.776 57 P CB 1.038 32.770 31.700 0.054 0.000 0.881 58 G N 1.003 109.837 108.800 0.057 0.000 2.616 58 G HA2 0.396 4.356 3.960 -0.000 0.000 0.268 58 G HA3 0.396 4.356 3.960 -0.000 0.000 0.268 58 G C 0.575 175.474 174.900 -0.002 0.000 1.213 58 G CA -0.135 44.979 45.100 0.023 0.000 0.926 58 G HN 0.585 nan 8.290 nan 0.000 0.523 59 T N -2.759 111.783 114.554 -0.021 0.000 3.170 59 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 59 T C 1.617 176.282 174.700 -0.058 0.000 0.992 59 T CA 0.260 62.343 62.100 -0.028 0.000 0.909 59 T CB 0.401 69.266 68.868 -0.006 0.000 1.133 59 T HN 0.123 nan 8.240 nan 0.000 0.530 60 V N 1.665 121.526 119.914 -0.089 0.000 2.307 60 V HA 0.218 4.337 4.120 -0.000 0.000 0.245 60 V C 2.025 178.029 176.094 -0.151 0.000 1.045 60 V CA 1.700 63.940 62.300 -0.100 0.000 1.024 60 V CB -0.972 30.800 31.823 -0.086 0.000 0.651 60 V HN 0.740 nan 8.190 nan 0.000 0.449 61 G N 0.781 109.402 108.800 -0.299 0.000 2.537 61 G HA2 0.459 4.419 3.960 -0.000 0.000 0.273 61 G HA3 0.459 4.419 3.960 -0.000 0.000 0.273 61 G C -2.549 172.280 174.900 -0.118 0.000 1.189 61 G CA -0.793 44.085 45.100 -0.370 0.000 0.881 61 G HN 0.274 nan 8.290 nan 0.000 0.535 62 P HA 0.165 nan 4.420 nan 0.000 0.274 62 P C 0.229 177.646 177.300 0.195 0.000 1.231 62 P CA -0.309 62.845 63.100 0.090 0.000 0.790 62 P CB 1.230 32.968 31.700 0.064 0.000 0.951 63 S N 1.119 116.882 115.700 0.105 0.000 2.558 63 S HA 0.001 4.471 4.470 -0.000 0.000 0.293 63 S C 1.262 175.896 174.600 0.057 0.000 1.292 63 S CA -0.251 58.002 58.200 0.089 0.000 1.063 63 S CB -0.593 62.630 63.200 0.038 0.000 0.831 63 S HN 0.350 nan 8.310 nan 0.000 0.499 64 L N 2.854 124.095 121.223 0.031 0.000 2.592 64 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 64 L C 0.199 177.027 176.870 -0.070 0.000 1.127 64 L CA -0.206 54.603 54.840 -0.052 0.000 0.884 64 L CB -0.197 41.797 42.059 -0.108 0.000 1.065 64 L HN 0.565 nan 8.230 nan 0.000 0.457 65 D N 1.224 121.597 120.400 -0.045 0.000 2.533 65 D HA 0.143 4.783 4.640 -0.000 0.000 0.236 65 D C 1.329 177.574 176.300 -0.092 0.000 1.137 65 D CA 1.308 55.272 54.000 -0.061 0.000 0.867 65 D CB 0.843 41.621 40.800 -0.037 0.000 1.170 65 D HN 0.284 nan 8.370 nan 0.000 0.474 66 G N 1.279 110.015 108.800 -0.107 0.000 2.168 66 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.263 66 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.263 66 G C 1.140 175.933 174.900 -0.177 0.000 0.977 66 G CA 0.368 45.393 45.100 -0.124 0.000 0.659 66 G HN 0.519 nan 8.290 nan 0.000 0.533 67 V N 0.400 120.197 119.914 -0.195 0.000 2.407 67 V HA 0.086 4.206 4.120 -0.000 0.000 0.248 67 V C 2.965 178.941 176.094 -0.197 0.000 1.055 67 V CA 2.953 65.095 62.300 -0.263 0.000 1.049 67 V CB -0.472 31.247 31.823 -0.173 0.000 0.662 67 V HN 1.147 nan 8.190 nan 0.000 0.455 68 A N -0.621 122.117 122.820 -0.137 0.000 2.015 68 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 68 A C 2.321 179.858 177.584 -0.077 0.000 1.163 68 A CA 1.725 53.708 52.037 -0.091 0.000 0.646 68 A CB -0.628 18.311 19.000 -0.101 0.000 0.806 68 A HN 0.739 nan 8.150 nan 0.000 0.448 69 A N 0.658 123.418 122.820 -0.100 0.000 1.970 69 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 69 A C 2.203 179.742 177.584 -0.074 0.000 1.170 69 A CA 1.318 53.310 52.037 -0.076 0.000 0.645 69 A CB -0.331 18.624 19.000 -0.075 0.000 0.816 69 A HN 0.696 nan 8.150 nan 0.000 0.447 70 R N -2.846 117.565 120.500 -0.148 0.000 2.156 70 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 70 R C -0.447 175.882 176.300 0.049 0.000 1.040 70 R CA 0.297 56.311 56.100 -0.144 0.000 1.013 70 R CB -0.180 29.924 30.300 -0.328 0.000 0.931 70 R HN 0.339 nan 8.270 nan 0.000 0.465 71 Y N 2.152 122.442 120.300 -0.016 0.000 2.409 71 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 71 Y C -2.225 173.641 175.900 -0.056 0.000 1.033 71 Y CA -4.448 53.631 58.100 -0.036 0.000 1.094 71 Y CB 0.874 39.305 38.460 -0.047 0.000 1.210 71 Y HN -0.030 nan 8.280 nan 0.000 0.456 72 P HA 0.053 nan 4.420 nan 0.000 0.272 72 P C 0.622 177.908 177.300 -0.024 0.000 1.223 72 P CA -0.103 63.009 63.100 0.020 0.000 0.784 72 P CB 1.213 32.921 31.700 0.013 0.000 0.923 73 E N 1.748 121.936 120.200 -0.019 0.000 2.130 73 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 73 E C 1.809 178.374 176.600 -0.058 0.000 0.998 73 E CA 1.604 57.986 56.400 -0.030 0.000 0.806 73 E CB -0.349 29.338 29.700 -0.022 0.000 0.738 73 E HN 0.523 nan 8.360 nan 0.000 0.459 74 A N 0.960 123.740 122.820 -0.066 0.000 1.933 74 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 74 A C 2.163 179.624 177.584 -0.204 0.000 1.175 74 A CA 1.643 53.637 52.037 -0.071 0.000 0.628 74 A CB -0.538 18.466 19.000 0.005 0.000 0.814 74 A HN 0.472 nan 8.150 nan 0.000 0.444 75 M N -0.575 118.750 119.600 -0.458 0.000 2.156 75 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 75 M C 1.848 177.950 176.300 -0.330 0.000 1.067 75 M CA 1.607 56.434 55.300 -0.788 0.000 1.131 75 M CB -0.274 31.699 32.600 -1.046 0.000 1.368 75 M HN 0.407 nan 8.290 nan 0.000 0.416 76 I N -0.202 120.278 120.570 -0.149 0.000 2.179 76 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 76 I C 2.628 178.728 176.117 -0.029 0.000 1.088 76 I CA 1.427 62.711 61.300 -0.026 0.000 1.357 76 I CB -0.628 37.383 38.000 0.019 0.000 1.051 76 I HN 0.372 nan 8.210 nan 0.000 0.409 77 R N 1.233 121.704 120.500 -0.048 0.000 2.103 77 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 77 R C 2.276 178.569 176.300 -0.011 0.000 1.142 77 R CA 1.944 58.023 56.100 -0.034 0.000 0.960 77 R CB -0.604 29.672 30.300 -0.040 0.000 0.858 77 R HN 0.432 nan 8.270 nan 0.000 0.439 78 G N 0.451 109.234 108.800 -0.029 0.000 2.443 78 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.219 78 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.219 78 G C 1.421 176.340 174.900 0.031 0.000 1.131 78 G CA 0.645 45.749 45.100 0.005 0.000 0.775 78 G HN 0.309 nan 8.290 nan 0.000 0.547 79 I N 0.063 120.647 120.570 0.023 0.000 2.394 79 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 79 I C 2.461 178.688 176.117 0.184 0.000 1.136 79 I CA 0.656 62.025 61.300 0.115 0.000 1.425 79 I CB -0.066 38.034 38.000 0.167 0.000 1.079 79 I HN 0.129 nan 8.210 nan 0.000 0.425 80 L N -0.587 120.722 121.223 0.144 0.000 2.209 80 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 80 L C 2.420 179.436 176.870 0.245 0.000 1.094 80 L CA 0.343 55.298 54.840 0.192 0.000 0.790 80 L CB -0.239 41.860 42.059 0.067 0.000 0.932 80 L HN 0.022 nan 8.230 nan 0.000 0.447 81 V N -0.348 119.670 119.914 0.173 0.000 2.229 81 V HA -0.152 3.967 4.120 -0.000 0.000 0.243 81 V C 0.729 176.960 176.094 0.228 0.000 1.042 81 V CA 1.448 63.884 62.300 0.227 0.000 1.000 81 V CB -0.359 31.566 31.823 0.169 0.000 0.637 81 V HN 0.468 nan 8.190 nan 0.000 0.446 82 N N -0.970 117.827 118.700 0.163 0.000 2.621 82 N HA 0.111 4.851 4.740 -0.000 0.000 0.271 82 N C 0.803 176.388 175.510 0.126 0.000 1.181 82 N CA 0.529 53.660 53.050 0.134 0.000 0.805 82 N CB 1.617 40.158 38.487 0.089 0.000 1.351 82 N HN 0.187 nan 8.380 nan 0.000 0.539 83 S N 2.669 118.471 115.700 0.172 0.000 2.402 83 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 83 S C 1.456 176.167 174.600 0.186 0.000 1.030 83 S CA 1.081 59.413 58.200 0.219 0.000 1.003 83 S CB -0.093 63.274 63.200 0.278 0.000 0.813 83 S HN 0.459 nan 8.310 nan 0.000 0.477 84 K N 1.750 122.228 120.400 0.131 0.000 2.283 84 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 84 K C 1.903 178.534 176.600 0.050 0.000 1.048 84 K CA 0.811 57.159 56.287 0.100 0.000 0.948 84 K CB -0.277 32.265 32.500 0.070 0.000 0.742 84 K HN 0.356 nan 8.250 nan 0.000 0.458 85 N N -0.223 118.493 118.700 0.026 0.000 2.188 85 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 85 N C 1.511 176.978 175.510 -0.071 0.000 1.018 85 N CA 1.181 54.224 53.050 -0.012 0.000 0.858 85 N CB -0.011 38.476 38.487 0.001 0.000 0.989 85 N HN -0.012 nan 8.380 nan 0.000 0.426 86 V N -0.668 119.160 119.914 -0.144 0.000 2.575 86 V HA 0.094 4.214 4.120 -0.000 0.000 0.242 86 V C 0.144 175.884 176.094 -0.591 0.000 1.045 86 V CA 0.871 62.918 62.300 -0.421 0.000 1.065 86 V CB -0.168 31.276 31.823 -0.632 0.000 0.717 86 V HN 0.033 nan 8.190 nan 0.000 0.467 87 F N 1.405 121.372 119.950 0.028 0.000 2.443 87 F HA 0.507 5.034 4.527 -0.000 0.000 0.369 87 F C -2.630 173.190 175.800 0.033 0.000 1.090 87 F CA -2.538 55.482 58.000 0.033 0.000 1.129 87 F CB 0.792 39.821 39.000 0.049 0.000 1.367 87 F HN -0.005 nan 8.300 nan 0.000 0.465 88 P HA 0.070 nan 4.420 nan 0.000 0.268 88 P C -0.144 177.222 177.300 0.111 0.000 1.205 88 P CA 0.341 63.502 63.100 0.101 0.000 0.771 88 P CB 0.451 32.187 31.700 0.060 0.000 0.858 89 E N -2.172 118.080 120.200 0.087 0.000 3.070 89 E HA -0.212 4.138 4.350 -0.000 0.000 0.285 89 E C 0.150 176.798 176.600 0.080 0.000 0.972 89 E CA 0.690 57.133 56.400 0.071 0.000 0.915 89 E CB -2.050 27.684 29.700 0.056 0.000 1.466 89 E HN 0.483 nan 8.360 nan 0.000 0.432 90 T N -0.370 114.251 114.554 0.113 0.000 2.900 90 T HA 0.253 4.603 4.350 -0.000 0.000 0.307 90 T C 1.525 176.268 174.700 0.071 0.000 1.065 90 T CA 0.230 62.389 62.100 0.097 0.000 1.105 90 T CB 1.393 70.355 68.868 0.156 0.000 0.979 90 T HN 0.349 nan 8.240 nan 0.000 0.544 91 V N 3.218 123.160 119.914 0.046 0.000 3.406 91 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 91 V C 1.221 177.348 176.094 0.056 0.000 1.172 91 V CA 0.238 62.562 62.300 0.040 0.000 1.140 91 V CB -0.954 30.880 31.823 0.019 0.000 0.784 91 V HN 0.881 nan 8.190 nan 0.000 0.467 92 M N 2.805 122.456 119.600 0.085 0.000 2.303 92 M HA 0.306 4.785 4.480 -0.000 0.000 0.350 92 M C -2.260 174.103 176.300 0.105 0.000 1.518 92 M CA -1.281 54.105 55.300 0.144 0.000 1.070 92 M CB 0.626 33.358 32.600 0.220 0.000 1.910 92 M HN 0.087 nan 8.290 nan 0.000 0.458 93 P HA 0.063 nan 4.420 nan 0.000 0.269 93 P C -1.517 175.627 177.300 -0.260 0.000 1.217 93 P CA -0.103 62.870 63.100 -0.211 0.000 0.783 93 P CB 0.467 31.870 31.700 -0.494 0.000 0.898 94 A N 1.727 124.443 122.820 -0.174 0.000 2.252 94 A HA 0.289 4.609 4.320 -0.000 0.000 0.309 94 A C -0.194 177.338 177.584 -0.087 0.000 1.285 94 A CA -0.213 51.814 52.037 -0.017 0.000 0.900 94 A CB -0.500 18.566 19.000 0.110 0.000 1.157 94 A HN 0.567 nan 8.150 nan 0.000 0.536 95 Y N 0.907 121.314 120.300 0.178 0.000 2.523 95 Y HA 0.041 4.591 4.550 -0.000 0.000 0.279 95 Y C 0.713 176.774 175.900 0.267 0.000 1.139 95 Y CA 1.056 59.262 58.100 0.176 0.000 1.296 95 Y CB 0.335 38.879 38.460 0.139 0.000 1.045 95 Y HN 0.789 nan 8.280 nan 0.000 0.538 96 Y N 0.451 120.863 120.300 0.187 0.000 2.698 96 Y HA 0.382 4.932 4.550 -0.000 0.000 0.261 96 Y C -0.079 175.888 175.900 0.112 0.000 1.104 96 Y CA -1.025 57.156 58.100 0.135 0.000 1.145 96 Y CB 0.015 38.543 38.460 0.113 0.000 1.191 96 Y HN -0.268 nan 8.280 nan 0.000 0.564 97 R N 0.597 121.180 120.500 0.139 0.000 2.532 97 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 97 R C 0.504 176.902 176.300 0.163 0.000 0.968 97 R CA -0.076 56.078 56.100 0.090 0.000 0.916 97 R CB 1.828 32.187 30.300 0.099 0.000 1.124 97 R HN 0.127 nan 8.270 nan 0.000 0.463 98 V N -1.677 118.260 119.914 0.039 0.000 3.252 98 V HA 0.385 4.504 4.120 -0.000 0.000 0.320 98 V C -0.115 175.991 176.094 0.020 0.000 1.459 98 V CA -0.112 62.251 62.300 0.105 0.000 1.095 98 V CB 0.108 31.927 31.823 -0.007 0.000 0.997 98 V HN 0.678 nan 8.190 nan 0.000 0.469 99 E N 0.007 120.057 120.200 -0.250 0.000 2.446 99 E HA 0.758 5.108 4.350 -0.000 0.000 0.276 99 E C 0.419 176.473 176.600 -0.910 0.000 0.969 99 E CA -0.699 55.457 56.400 -0.406 0.000 0.800 99 E CB 1.569 31.133 29.700 -0.227 0.000 1.341 99 E HN 0.478 nan 8.360 nan 0.000 0.460 100 G N 0.382 108.784 108.800 -0.663 0.000 2.140 100 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.211 100 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.211 100 G C -0.639 173.927 174.900 -0.556 0.000 1.013 100 G CA -0.378 44.384 45.100 -0.562 0.000 0.705 100 G HN 0.241 nan 8.290 nan 0.000 0.508 101 F N 0.523 120.456 119.950 -0.028 0.000 2.480 101 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 101 F C 0.375 176.160 175.800 -0.024 0.000 1.091 101 F CA -1.383 56.599 58.000 -0.030 0.000 0.972 101 F CB 1.389 40.365 39.000 -0.040 0.000 1.150 101 F HN -0.122 nan 8.300 nan 0.000 0.467 102 N N 2.955 121.756 118.700 0.169 0.000 2.419 102 N HA 0.250 4.990 4.740 -0.000 0.000 0.264 102 N C -0.305 175.251 175.510 0.077 0.000 1.031 102 N CA -0.471 52.632 53.050 0.088 0.000 0.951 102 N CB 1.218 39.739 38.487 0.057 0.000 1.101 102 N HN 0.603 nan 8.380 nan 0.000 0.488 103 R N -0.306 120.227 120.500 0.056 0.000 3.205 103 R HA -0.115 4.225 4.340 -0.000 0.000 0.249 103 R C -2.057 174.252 176.300 0.015 0.000 0.937 103 R CA -0.007 56.112 56.100 0.031 0.000 0.641 103 R CB -1.694 28.617 30.300 0.019 0.000 1.114 103 R HN 0.535 nan 8.270 nan 0.000 0.451 104 P HA 0.204 nan 4.420 nan 0.000 0.271 104 P C 0.358 177.621 177.300 -0.061 0.000 1.216 104 P CA 0.099 63.171 63.100 -0.046 0.000 0.776 104 P CB 1.334 33.026 31.700 -0.013 0.000 0.881 105 G N 1.604 110.340 108.800 -0.107 0.000 2.644 105 G HA2 0.574 4.534 3.960 -0.000 0.000 0.307 105 G HA3 0.574 4.534 3.960 -0.000 0.000 0.307 105 G C -0.635 174.186 174.900 -0.131 0.000 1.250 105 G CA -1.096 43.948 45.100 -0.093 0.000 0.996 105 G HN 0.447 nan 8.290 nan 0.000 0.489 106 I N 2.100 122.610 120.570 -0.100 0.000 2.406 106 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 106 I C 1.355 177.377 176.117 -0.158 0.000 1.101 106 I CA 0.778 62.012 61.300 -0.110 0.000 1.334 106 I CB 0.192 38.155 38.000 -0.061 0.000 1.421 106 I HN 0.942 nan 8.210 nan 0.000 0.513 107 A N 6.158 128.820 122.820 -0.264 0.000 5.395 107 A HA -0.313 4.007 4.320 -0.000 0.000 0.332 107 A C 0.419 177.639 177.584 -0.607 0.000 1.754 107 A CA 1.756 53.503 52.037 -0.484 0.000 0.716 107 A CB -1.219 17.634 19.000 -0.244 0.000 1.411 107 A HN 0.678 nan 8.150 nan 0.000 0.398 108 F N 0.866 120.803 119.950 -0.022 0.000 2.925 108 F HA 0.364 4.891 4.527 -0.000 0.000 0.302 108 F C 1.891 177.682 175.800 -0.016 0.000 1.189 108 F CA 0.651 58.639 58.000 -0.020 0.000 1.346 108 F CB 0.127 39.117 39.000 -0.015 0.000 0.954 108 F HN 0.618 nan 8.300 nan 0.000 0.506 109 T N -4.946 109.648 114.554 0.067 0.000 3.060 109 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 109 T C 1.345 176.063 174.700 0.031 0.000 1.079 109 T CA 0.651 62.782 62.100 0.051 0.000 1.013 109 T CB -0.014 68.867 68.868 0.022 0.000 0.975 109 T HN 0.148 nan 8.240 nan 0.000 0.518 110 S N -0.226 115.487 115.700 0.022 0.000 2.929 110 S HA -0.148 4.322 4.470 -0.000 0.000 0.271 110 S C 0.117 174.716 174.600 -0.001 0.000 1.295 110 S CA 1.096 59.304 58.200 0.013 0.000 1.277 110 S CB -1.328 61.885 63.200 0.022 0.000 1.557 110 S HN 0.698 nan 8.310 nan 0.000 0.666 111 K N 1.910 122.306 120.400 -0.008 0.000 2.205 111 K HA 0.442 4.762 4.320 -0.000 0.000 0.279 111 K C -2.651 173.937 176.600 -0.020 0.000 1.027 111 K CA -1.937 54.344 56.287 -0.010 0.000 0.932 111 K CB 0.368 32.862 32.500 -0.009 0.000 1.032 111 K HN 0.015 nan 8.250 nan 0.000 0.466 112 P HA -0.006 nan 4.420 nan 0.000 0.266 112 P C -0.450 176.838 177.300 -0.019 0.000 1.195 112 P CA 0.088 63.179 63.100 -0.014 0.000 0.768 112 P CB 0.354 32.051 31.700 -0.006 0.000 0.838 113 I N 2.786 123.343 120.570 -0.022 0.000 2.598 113 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 113 I C 0.911 177.023 176.117 -0.009 0.000 1.140 113 I CA 0.690 61.978 61.300 -0.021 0.000 1.420 113 I CB 0.060 38.046 38.000 -0.022 0.000 1.387 113 I HN 0.287 nan 8.210 nan 0.000 0.553 114 E N 4.567 124.761 120.200 -0.009 0.000 2.145 114 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 114 E C 0.452 177.049 176.600 -0.004 0.000 0.906 114 E CA 0.053 56.450 56.400 -0.004 0.000 0.761 114 E CB 1.626 31.323 29.700 -0.004 0.000 1.116 114 E HN 0.817 nan 8.360 nan 0.000 0.408 115 G N 3.350 112.149 108.800 -0.001 0.000 2.545 115 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.240 115 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.240 115 G C -0.347 174.553 174.900 0.001 0.000 1.172 115 G CA -0.157 44.942 45.100 -0.001 0.000 0.949 115 G HN 0.607 nan 8.290 nan 0.000 0.574 116 E N 0.839 121.038 120.200 -0.001 0.000 2.229 116 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 116 E C 0.234 176.835 176.600 0.001 0.000 1.030 116 E CA -0.654 55.746 56.400 -0.001 0.000 0.836 116 E CB 0.281 29.978 29.700 -0.005 0.000 1.068 116 E HN 0.437 nan 8.360 nan 0.000 0.401 117 I N 4.774 125.352 120.570 0.014 0.000 2.496 117 I HA 0.161 4.330 4.170 -0.000 0.000 0.285 117 I C 0.875 176.996 176.117 0.006 0.000 1.080 117 I CA -0.164 61.148 61.300 0.020 0.000 1.404 117 I CB 0.643 38.694 38.000 0.086 0.000 1.403 117 I HN 0.394 nan 8.210 nan 0.000 0.539 118 R N 6.943 127.436 120.500 -0.011 0.000 2.457 118 R HA 0.402 4.741 4.340 -0.000 0.000 0.284 118 R C -2.193 174.102 176.300 -0.009 0.000 1.024 118 R CA -1.589 54.503 56.100 -0.013 0.000 1.025 118 R CB 0.564 30.859 30.300 -0.008 0.000 1.063 118 R HN 0.396 nan 8.270 nan 0.000 0.493 119 P HA -0.011 nan 4.420 nan 0.000 0.270 119 P C 0.629 177.974 177.300 0.074 0.000 1.223 119 P CA -0.083 63.037 63.100 0.033 0.000 0.785 119 P CB 0.724 32.431 31.700 0.011 0.000 0.923 120 L N -0.494 120.784 121.223 0.093 0.000 2.127 120 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 120 L C 1.449 178.449 176.870 0.216 0.000 1.089 120 L CA 1.605 56.517 54.840 0.120 0.000 0.757 120 L CB -0.359 41.763 42.059 0.106 0.000 0.899 120 L HN 0.400 nan 8.230 nan 0.000 0.434 121 M N -1.525 118.244 119.600 0.280 0.000 2.572 121 M HA 0.265 4.745 4.480 -0.000 0.000 0.299 121 M C 0.075 176.533 176.300 0.263 0.000 1.205 121 M CA -0.583 54.853 55.300 0.227 0.000 0.876 121 M CB 2.427 35.139 32.600 0.187 0.000 1.728 121 M HN -0.070 nan 8.290 nan 0.000 0.458 122 T N -0.857 113.803 114.554 0.177 0.000 2.849 122 T HA 0.496 4.845 4.350 -0.000 0.000 0.284 122 T C 1.121 175.887 174.700 0.110 0.000 1.004 122 T CA -0.172 62.047 62.100 0.197 0.000 1.021 122 T CB 1.152 70.089 68.868 0.116 0.000 1.013 122 T HN 0.724 nan 8.240 nan 0.000 0.527 123 A N 1.495 124.373 122.820 0.096 0.000 1.892 123 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 123 A C 2.531 180.062 177.584 -0.088 0.000 1.188 123 A CA 2.111 54.068 52.037 -0.135 0.000 0.631 123 A CB -1.831 17.153 19.000 -0.026 0.000 0.822 123 A HN 1.151 nan 8.150 nan 0.000 0.447 124 G N -1.135 107.655 108.800 -0.017 0.000 2.440 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 124 G C 1.627 176.516 174.900 -0.018 0.000 1.154 124 G CA 1.126 46.219 45.100 -0.013 0.000 0.767 124 G HN 0.655 nan 8.290 nan 0.000 0.552 125 Q N -0.281 119.514 119.800 -0.007 0.000 2.050 125 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 125 Q C 2.645 178.624 176.000 -0.035 0.000 0.980 125 Q CA 1.116 56.913 55.803 -0.010 0.000 0.840 125 Q CB -0.220 28.527 28.738 0.015 0.000 0.898 125 Q HN 0.538 nan 8.270 nan 0.000 0.424 126 I N 0.938 121.472 120.570 -0.060 0.000 2.163 126 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 126 I C 2.203 178.276 176.117 -0.074 0.000 1.085 126 I CA 1.106 62.352 61.300 -0.089 0.000 1.347 126 I CB -0.218 37.682 38.000 -0.167 0.000 1.044 126 I HN 0.176 nan 8.210 nan 0.000 0.408 127 E N 0.540 120.695 120.200 -0.075 0.000 2.150 127 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 127 E C 1.738 178.325 176.600 -0.021 0.000 0.985 127 E CA 1.088 57.458 56.400 -0.050 0.000 0.814 127 E CB -0.377 29.294 29.700 -0.048 0.000 0.752 127 E HN 0.495 nan 8.360 nan 0.000 0.466 128 D N 0.319 120.710 120.400 -0.015 0.000 2.117 128 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 128 D C 2.118 178.434 176.300 0.026 0.000 0.987 128 D CA 0.693 54.695 54.000 0.003 0.000 0.829 128 D CB -0.164 40.633 40.800 -0.005 0.000 0.961 128 D HN 0.010 nan 8.370 nan 0.000 0.460 129 V N 0.492 120.411 119.914 0.008 0.000 2.307 129 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 129 V C 2.665 178.790 176.094 0.052 0.000 1.045 129 V CA 0.882 63.201 62.300 0.032 0.000 1.024 129 V CB -0.450 31.357 31.823 -0.027 0.000 0.651 129 V HN 0.043 nan 8.190 nan 0.000 0.449 130 V N 0.592 120.509 119.914 0.005 0.000 2.278 130 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 130 V C 2.726 178.819 176.094 -0.002 0.000 1.062 130 V CA 2.434 64.729 62.300 -0.008 0.000 1.038 130 V CB -1.225 30.582 31.823 -0.027 0.000 0.646 130 V HN 0.586 nan 8.190 nan 0.000 0.447 131 A N -1.292 121.537 122.820 0.016 0.000 1.902 131 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 131 A C 2.149 179.753 177.584 0.034 0.000 1.181 131 A CA 2.070 54.117 52.037 0.017 0.000 0.623 131 A CB -0.754 18.261 19.000 0.025 0.000 0.818 131 A HN 0.659 nan 8.150 nan 0.000 0.443 132 Y N 0.640 120.920 120.300 -0.034 0.000 2.145 132 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 132 Y C 1.905 177.783 175.900 -0.037 0.000 1.145 132 Y CA 1.763 59.843 58.100 -0.034 0.000 1.148 132 Y CB -0.378 38.060 38.460 -0.036 0.000 0.981 132 Y HN 0.208 nan 8.280 nan 0.000 0.507 133 L N -0.503 120.608 121.223 -0.186 0.000 2.191 133 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 133 L C 2.018 178.749 176.870 -0.233 0.000 1.103 133 L CA 0.830 55.524 54.840 -0.243 0.000 0.769 133 L CB -0.477 41.534 42.059 -0.081 0.000 0.908 133 L HN 0.304 nan 8.230 nan 0.000 0.438 134 M N -0.664 118.835 119.600 -0.168 0.000 2.619 134 M HA -0.037 4.443 4.480 -0.000 0.000 0.251 134 M C 2.144 178.354 176.300 -0.150 0.000 1.106 134 M CA 1.144 56.369 55.300 -0.125 0.000 1.086 134 M CB -1.185 31.372 32.600 -0.072 0.000 1.465 134 M HN 0.342 nan 8.290 nan 0.000 0.506 135 T N -2.926 111.486 114.554 -0.237 0.000 3.081 135 T HA 0.179 4.528 4.350 -0.000 0.000 0.250 135 T C 0.869 175.432 174.700 -0.228 0.000 1.100 135 T CA -0.004 61.968 62.100 -0.213 0.000 1.038 135 T CB -0.258 68.480 68.868 -0.216 0.000 0.962 135 T HN 0.301 nan 8.240 nan 0.000 0.516 136 L N 3.431 124.490 121.223 -0.274 0.000 2.422 136 L HA 0.336 4.675 4.340 -0.000 0.000 0.256 136 L C 1.482 178.263 176.870 -0.148 0.000 1.202 136 L CA -0.399 54.310 54.840 -0.219 0.000 1.119 136 L CB -0.077 41.831 42.059 -0.252 0.000 1.383 136 L HN 0.348 nan 8.230 nan 0.000 0.411 137 T N -2.491 111.994 114.554 -0.114 0.000 3.040 137 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 137 T C 0.513 175.169 174.700 -0.073 0.000 1.058 137 T CA 0.053 62.101 62.100 -0.088 0.000 0.988 137 T CB 0.671 69.498 68.868 -0.070 0.000 0.993 137 T HN 0.469 nan 8.240 nan 0.000 0.519 138 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 138 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 138 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 138 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481