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 1lkz_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDELKKAVG WAALQYVQPG TIVGVGTGST AAHFIDALGT XKGQIEGAVS DATA SEQUENCE SSDASTEKLK SLGIHVFDLN EVDSLGIYVD GADEINGHXQ XIKGGGAALT DATA SEQUENCE REKIIASVAE KFICIADASK QVDILGKFPL PVEVIPXARS AVARQLVKLG DATA SEQUENCE GRPEYRQGVV TDNGNVILDV HGXEILDPIA XENAINAIPG VVTVGLFANR DATA SEQUENCE GADVALIGTP DGVKTIVK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.008 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.871 68.868 0.004 0.000 0.612 3 Q N 1.693 121.503 119.800 0.016 0.000 2.224 3 Q HA -0.187 4.153 4.340 -0.000 0.000 0.213 3 Q C 1.564 177.583 176.000 0.032 0.000 0.998 3 Q CA 2.464 58.281 55.803 0.023 0.000 0.895 3 Q CB -0.285 28.469 28.738 0.027 0.000 0.926 3 Q HN 0.840 nan 8.270 nan 0.000 0.417 4 D N -0.009 120.413 120.400 0.037 0.000 2.183 4 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 4 D C 1.025 177.321 176.300 -0.007 0.000 0.969 4 D CA 0.710 54.743 54.000 0.056 0.000 0.842 4 D CB 0.290 41.136 40.800 0.077 0.000 0.957 4 D HN 0.392 nan 8.370 nan 0.000 0.484 5 E N -0.254 119.931 120.200 -0.026 0.000 2.285 5 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 5 E C 1.918 178.494 176.600 -0.039 0.000 0.997 5 E CA -0.057 56.306 56.400 -0.062 0.000 0.845 5 E CB 0.220 29.890 29.700 -0.050 0.000 0.782 5 E HN 0.147 nan 8.360 nan 0.000 0.491 6 L N 0.992 122.210 121.223 -0.008 0.000 2.201 6 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 6 L C 1.675 178.560 176.870 0.026 0.000 1.105 6 L CA 1.675 56.520 54.840 0.009 0.000 0.775 6 L CB 0.004 42.072 42.059 0.014 0.000 0.913 6 L HN -0.097 nan 8.230 nan 0.000 0.440 7 K N -1.459 118.961 120.400 0.032 0.000 2.361 7 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 7 K C 1.849 178.491 176.600 0.070 0.000 1.039 7 K CA 0.426 56.771 56.287 0.097 0.000 1.001 7 K CB 0.244 32.861 32.500 0.195 0.000 0.795 7 K HN 0.212 nan 8.250 nan 0.000 0.495 8 K N 0.068 120.392 120.400 -0.127 0.000 2.099 8 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 8 K C 2.125 178.829 176.600 0.172 0.000 1.047 8 K CA 0.788 56.983 56.287 -0.153 0.000 0.963 8 K CB 0.056 32.362 32.500 -0.323 0.000 0.759 8 K HN 0.014 nan 8.250 nan 0.000 0.451 9 A N 1.140 124.003 122.820 0.073 0.000 1.908 9 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 9 A C 2.290 179.974 177.584 0.167 0.000 1.181 9 A CA 1.523 53.621 52.037 0.102 0.000 0.627 9 A CB -0.730 18.294 19.000 0.039 0.000 0.818 9 A HN 0.135 nan 8.150 nan 0.000 0.445 10 V N -0.396 119.598 119.914 0.133 0.000 2.591 10 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 10 V C 2.507 178.699 176.094 0.163 0.000 1.053 10 V CA 1.883 64.256 62.300 0.123 0.000 1.068 10 V CB -0.651 31.216 31.823 0.072 0.000 0.689 10 V HN 0.584 nan 8.190 nan 0.000 0.462 11 G N -1.146 107.781 108.800 0.211 0.000 2.421 11 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 11 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 11 G C 1.232 176.229 174.900 0.162 0.000 1.171 11 G CA 0.897 46.127 45.100 0.217 0.000 0.775 11 G HN 0.617 nan 8.290 nan 0.000 0.543 12 W N 0.951 122.325 121.300 0.122 0.000 2.467 12 W HA 0.342 5.002 4.660 -0.000 0.000 0.275 12 W C 2.893 179.485 176.519 0.122 0.000 1.239 12 W CA 0.589 57.991 57.345 0.095 0.000 1.266 12 W CB -0.303 29.178 29.460 0.036 0.000 1.112 12 W HN 0.265 nan 8.180 nan 0.000 0.576 13 A N 0.590 123.594 122.820 0.307 0.000 1.940 13 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 13 A C 2.127 179.876 177.584 0.276 0.000 1.176 13 A CA 2.241 54.422 52.037 0.241 0.000 0.631 13 A CB -1.139 17.973 19.000 0.186 0.000 0.814 13 A HN 0.164 nan 8.150 nan 0.000 0.446 14 A N -0.965 122.022 122.820 0.278 0.000 2.121 14 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 14 A C 1.913 179.765 177.584 0.447 0.000 1.154 14 A CA 1.333 53.566 52.037 0.326 0.000 0.679 14 A CB -0.462 18.587 19.000 0.081 0.000 0.795 14 A HN 0.535 nan 8.150 nan 0.000 0.458 15 L N -0.031 121.391 121.223 0.332 0.000 2.265 15 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 15 L C 2.159 179.126 176.870 0.162 0.000 1.117 15 L CA 1.747 56.704 54.840 0.195 0.000 0.782 15 L CB -0.524 41.547 42.059 0.021 0.000 0.914 15 L HN 0.514 nan 8.230 nan 0.000 0.441 16 Q N -2.317 117.575 119.800 0.153 0.000 2.488 16 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 16 Q C 1.161 177.082 176.000 -0.132 0.000 0.967 16 Q CA 0.950 56.746 55.803 -0.012 0.000 0.926 16 Q CB -0.008 28.674 28.738 -0.094 0.000 0.992 16 Q HN 0.577 nan 8.270 nan 0.000 0.506 17 Y N -0.609 119.737 120.300 0.076 0.000 2.497 17 Y HA 0.075 4.625 4.550 -0.000 0.000 0.265 17 Y C 0.739 176.679 175.900 0.066 0.000 1.111 17 Y CA -0.354 57.780 58.100 0.057 0.000 1.288 17 Y CB 0.894 39.373 38.460 0.032 0.000 1.082 17 Y HN -0.194 nan 8.280 nan 0.000 0.536 18 V N 3.089 123.133 119.914 0.216 0.000 2.529 18 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 18 V C -0.087 176.059 176.094 0.086 0.000 1.028 18 V CA -0.166 62.228 62.300 0.158 0.000 1.074 18 V CB 0.400 32.298 31.823 0.126 0.000 0.958 18 V HN 0.207 nan 8.190 nan 0.000 0.481 19 Q N 5.698 125.543 119.800 0.074 0.000 2.293 19 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 19 Q C -2.544 173.478 176.000 0.036 0.000 0.960 19 Q CA -2.052 53.778 55.803 0.045 0.000 0.882 19 Q CB 1.798 30.561 28.738 0.042 0.000 1.275 19 Q HN 0.471 nan 8.270 nan 0.000 0.445 20 P HA -0.080 nan 4.420 nan 0.000 0.265 20 P C 0.619 177.932 177.300 0.021 0.000 1.187 20 P CA 0.996 64.109 63.100 0.021 0.000 0.766 20 P CB 0.333 32.041 31.700 0.014 0.000 0.820 21 G N 0.907 109.720 108.800 0.023 0.000 2.155 21 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 21 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 21 G C 0.327 175.237 174.900 0.018 0.000 0.983 21 G CA 0.539 45.650 45.100 0.020 0.000 0.676 21 G HN 0.856 nan 8.290 nan 0.000 0.528 22 T N -2.087 112.484 114.554 0.028 0.000 2.927 22 T HA 0.789 5.139 4.350 -0.000 0.000 0.286 22 T C 0.132 174.856 174.700 0.041 0.000 1.040 22 T CA -1.021 61.093 62.100 0.023 0.000 1.010 22 T CB 2.373 71.260 68.868 0.031 0.000 1.177 22 T HN 0.466 nan 8.240 nan 0.000 0.546 23 I N 1.476 122.059 120.570 0.021 0.000 2.377 23 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 23 I C -0.657 175.508 176.117 0.080 0.000 0.987 23 I CA -1.233 60.099 61.300 0.053 0.000 1.185 23 I CB 1.986 39.942 38.000 -0.073 0.000 1.341 23 I HN 0.418 nan 8.210 nan 0.000 0.455 24 V N 4.664 124.655 119.914 0.128 0.000 2.435 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 24 V C 0.626 176.815 176.094 0.158 0.000 1.030 24 V CA -0.641 61.744 62.300 0.142 0.000 0.881 24 V CB 1.514 33.447 31.823 0.182 0.000 0.983 24 V HN 0.897 nan 8.190 nan 0.000 0.445 25 G N 2.952 111.844 108.800 0.155 0.000 2.325 25 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 25 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 25 G C -0.452 174.545 174.900 0.161 0.000 1.134 25 G CA -0.267 44.982 45.100 0.248 0.000 0.876 25 G HN 0.996 nan 8.290 nan 0.000 0.452 26 V N 1.740 121.747 119.914 0.154 0.000 2.715 26 V HA 0.977 5.097 4.120 -0.000 0.000 0.310 26 V C 0.632 176.696 176.094 -0.050 0.000 1.054 26 V CA -0.061 62.233 62.300 -0.011 0.000 0.928 26 V CB 1.538 33.441 31.823 0.134 0.000 1.007 26 V HN 0.864 nan 8.190 nan 0.000 0.437 27 G N 2.825 111.446 108.800 -0.297 0.000 2.509 27 G HA2 0.650 4.610 3.960 -0.000 0.000 0.269 27 G HA3 0.650 4.610 3.960 -0.000 0.000 0.269 27 G C -0.256 174.618 174.900 -0.043 0.000 1.416 27 G CA -0.170 44.816 45.100 -0.190 0.000 1.052 27 G HN 1.000 nan 8.290 nan 0.000 0.542 28 T N -1.685 112.853 114.554 -0.026 0.000 2.901 28 T HA 0.742 5.092 4.350 -0.000 0.000 0.293 28 T C 0.062 174.743 174.700 -0.032 0.000 1.084 28 T CA 0.561 62.655 62.100 -0.010 0.000 1.008 28 T CB 1.629 70.512 68.868 0.024 0.000 1.170 28 T HN 2.035 nan 8.240 nan 0.000 0.509 29 G N 0.722 109.503 108.800 -0.031 0.000 2.555 29 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 29 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 29 G C 0.760 175.621 174.900 -0.065 0.000 1.275 29 G CA 0.241 45.318 45.100 -0.040 0.000 0.871 29 G HN 1.152 nan 8.290 nan 0.000 0.603 30 S N -0.825 114.837 115.700 -0.063 0.000 2.353 30 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 30 S C 2.321 176.842 174.600 -0.132 0.000 1.035 30 S CA 2.784 60.919 58.200 -0.109 0.000 1.025 30 S CB -0.978 62.195 63.200 -0.046 0.000 0.902 30 S HN 1.389 nan 8.310 nan 0.000 0.440 31 T N 3.058 117.600 114.554 -0.020 0.000 2.665 31 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 31 T C 2.222 176.940 174.700 0.031 0.000 1.035 31 T CA 1.663 63.799 62.100 0.060 0.000 1.151 31 T CB -0.984 67.898 68.868 0.024 0.000 0.862 31 T HN 0.651 nan 8.240 nan 0.000 0.438 32 A N 1.409 124.208 122.820 -0.035 0.000 1.972 32 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 32 A C 2.659 180.248 177.584 0.008 0.000 1.169 32 A CA 1.781 53.802 52.037 -0.027 0.000 0.635 32 A CB -1.081 17.871 19.000 -0.081 0.000 0.810 32 A HN 0.526 nan 8.150 nan 0.000 0.446 33 A N -1.014 121.752 122.820 -0.090 0.000 1.978 33 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 33 A C 1.992 179.495 177.584 -0.136 0.000 1.170 33 A CA 1.714 53.665 52.037 -0.143 0.000 0.636 33 A CB -0.856 18.002 19.000 -0.236 0.000 0.810 33 A HN 0.662 nan 8.150 nan 0.000 0.448 34 H N -2.298 116.792 119.070 0.034 0.000 2.428 34 H HA -0.044 4.512 4.556 -0.000 0.000 0.296 34 H C 1.831 177.087 175.328 -0.121 0.000 1.062 34 H CA 1.374 57.441 56.048 0.030 0.000 1.350 34 H CB -0.461 29.373 29.762 0.120 0.000 1.403 34 H HN 0.645 nan 8.280 nan 0.000 0.533 35 F N 1.394 121.280 119.950 -0.106 0.000 2.186 35 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 35 F C 2.266 177.909 175.800 -0.262 0.000 1.090 35 F CA 0.723 58.584 58.000 -0.231 0.000 1.307 35 F CB -0.504 38.391 39.000 -0.175 0.000 1.019 35 F HN -0.052 nan 8.300 nan 0.000 0.489 36 I N 0.371 120.821 120.570 -0.199 0.000 2.163 36 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 36 I C 2.116 178.027 176.117 -0.344 0.000 1.085 36 I CA 1.619 62.758 61.300 -0.270 0.000 1.347 36 I CB -0.658 37.283 38.000 -0.098 0.000 1.044 36 I HN 0.110 nan 8.210 nan 0.000 0.408 37 D N 1.036 121.280 120.400 -0.260 0.000 2.123 37 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 37 D C 2.226 178.222 176.300 -0.506 0.000 0.992 37 D CA 1.763 55.634 54.000 -0.214 0.000 0.833 37 D CB -0.102 40.708 40.800 0.017 0.000 0.954 37 D HN 0.383 nan 8.370 nan 0.000 0.455 38 A N 0.556 122.767 122.820 -1.016 0.000 1.930 38 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 38 A C 2.171 179.246 177.584 -0.848 0.000 1.175 38 A CA 0.783 51.876 52.037 -1.574 0.000 0.627 38 A CB -0.605 17.287 19.000 -1.848 0.000 0.815 38 A HN 0.229 nan 8.150 nan 0.000 0.443 39 L N 0.226 120.955 121.223 -0.823 0.000 2.131 39 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 39 L C 2.368 179.036 176.870 -0.338 0.000 1.092 39 L CA 1.962 56.432 54.840 -0.618 0.000 0.759 39 L CB -0.936 40.681 42.059 -0.737 0.000 0.903 39 L HN 0.314 nan 8.230 nan 0.000 0.435 40 G N -1.505 107.121 108.800 -0.289 0.000 2.475 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 40 G C 1.078 175.913 174.900 -0.108 0.000 1.125 40 G CA 1.047 46.054 45.100 -0.154 0.000 0.755 40 G HN 0.411 nan 8.290 nan 0.000 0.565 44 G N 2.208 111.011 108.800 0.005 0.000 2.232 44 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 44 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 44 G C 0.416 175.322 174.900 0.011 0.000 0.996 44 G CA 0.362 45.468 45.100 0.009 0.000 0.626 44 G HN 0.522 nan 8.290 nan 0.000 0.509 45 Q N -0.025 119.781 119.800 0.009 0.000 2.350 45 Q HA 0.391 4.731 4.340 -0.000 0.000 0.225 45 Q C 1.567 177.578 176.000 0.019 0.000 0.878 45 Q CA 1.042 56.852 55.803 0.011 0.000 0.935 45 Q CB 0.746 29.487 28.738 0.006 0.000 1.099 45 Q HN 0.930 nan 8.270 nan 0.000 0.527 46 I N -3.499 117.087 120.570 0.027 0.000 3.023 46 I HA 0.373 4.543 4.170 -0.000 0.000 0.312 46 I C 0.764 176.925 176.117 0.073 0.000 1.056 46 I CA -0.865 60.463 61.300 0.046 0.000 1.033 46 I CB 1.770 39.800 38.000 0.049 0.000 1.233 46 I HN -0.246 nan 8.210 nan 0.000 0.462 47 E N 1.780 122.042 120.200 0.103 0.000 2.158 47 E HA 0.267 4.617 4.350 -0.000 0.000 0.191 47 E C 0.785 177.574 176.600 0.314 0.000 0.982 47 E CA 0.849 57.350 56.400 0.169 0.000 0.823 47 E CB 0.233 30.012 29.700 0.132 0.000 0.766 47 E HN 0.953 nan 8.360 nan 0.000 0.468 48 G N -0.047 108.941 108.800 0.314 0.000 2.404 48 G HA2 0.471 4.431 3.960 -0.000 0.000 0.253 48 G HA3 0.471 4.431 3.960 -0.000 0.000 0.253 48 G C -1.770 173.314 174.900 0.307 0.000 1.253 48 G CA -0.352 44.964 45.100 0.359 0.000 0.917 48 G HN 0.301 nan 8.290 nan 0.000 0.480 49 A N -1.610 121.411 122.820 0.334 0.000 2.594 49 A HA 0.778 5.098 4.320 -0.000 0.000 0.295 49 A C -1.478 176.266 177.584 0.268 0.000 1.071 49 A CA -0.300 51.885 52.037 0.247 0.000 0.685 49 A CB 1.759 20.845 19.000 0.144 0.000 1.285 49 A HN 1.691 nan 8.150 nan 0.000 0.405 50 V N 1.615 121.656 119.914 0.210 0.000 2.347 50 V HA 0.575 4.695 4.120 -0.000 0.000 0.280 50 V C 0.541 176.720 176.094 0.141 0.000 1.021 50 V CA -0.269 62.135 62.300 0.174 0.000 0.847 50 V CB 1.386 33.289 31.823 0.134 0.000 0.990 50 V HN 0.949 nan 8.190 nan 0.000 0.444 51 S N 3.127 118.890 115.700 0.105 0.000 2.508 51 S HA 0.279 4.749 4.470 -0.000 0.000 0.284 51 S C 1.201 175.857 174.600 0.094 0.000 1.192 51 S CA 0.011 58.267 58.200 0.093 0.000 1.070 51 S CB 1.446 64.675 63.200 0.049 0.000 1.004 51 S HN 0.959 nan 8.310 nan 0.000 0.493 52 S N 2.528 118.302 115.700 0.124 0.000 2.593 52 S HA 0.263 4.733 4.470 -0.000 0.000 0.217 52 S C 0.384 175.033 174.600 0.081 0.000 0.966 52 S CA 0.175 58.448 58.200 0.121 0.000 0.914 52 S CB -0.488 62.840 63.200 0.213 0.000 0.776 52 S HN 1.090 nan 8.310 nan 0.000 0.523 53 S N -0.564 115.171 115.700 0.058 0.000 2.567 53 S HA 0.399 4.868 4.470 -0.000 0.000 0.270 53 S C -0.561 174.053 174.600 0.023 0.000 1.152 53 S CA -0.683 57.541 58.200 0.040 0.000 0.835 53 S CB 0.841 64.064 63.200 0.039 0.000 1.115 53 S HN -0.072 nan 8.310 nan 0.000 0.459 54 D N 1.646 122.056 120.400 0.016 0.000 2.104 54 D HA -0.055 4.585 4.640 -0.000 0.000 0.194 54 D C 2.292 178.592 176.300 0.000 0.000 0.994 54 D CA 1.945 55.948 54.000 0.005 0.000 0.830 54 D CB -0.799 40.004 40.800 0.004 0.000 0.959 54 D HN 0.732 nan 8.370 nan 0.000 0.452 55 A N 0.948 123.770 122.820 0.003 0.000 1.873 55 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 55 A C 2.522 180.102 177.584 -0.007 0.000 1.193 55 A CA 2.406 54.441 52.037 -0.003 0.000 0.629 55 A CB -0.862 18.137 19.000 -0.002 0.000 0.826 55 A HN 0.191 nan 8.150 nan 0.000 0.447 56 S N -0.838 114.862 115.700 -0.001 0.000 2.359 56 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 56 S C 2.099 176.696 174.600 -0.006 0.000 1.035 56 S CA 1.837 60.037 58.200 -0.000 0.000 1.018 56 S CB -0.635 62.576 63.200 0.018 0.000 0.876 56 S HN 0.722 nan 8.310 nan 0.000 0.448 57 T N 1.521 116.072 114.554 -0.006 0.000 2.652 57 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 57 T C 1.832 176.512 174.700 -0.034 0.000 1.039 57 T CA 1.646 63.732 62.100 -0.022 0.000 1.153 57 T CB -0.381 68.472 68.868 -0.024 0.000 0.863 57 T HN 0.592 nan 8.240 nan 0.000 0.428 58 E N 0.607 120.790 120.200 -0.027 0.000 2.160 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 58 E C 2.182 178.764 176.600 -0.029 0.000 0.991 58 E CA 1.124 57.507 56.400 -0.028 0.000 0.810 58 E CB -0.020 29.668 29.700 -0.020 0.000 0.742 58 E HN 0.396 nan 8.360 nan 0.000 0.466 59 K N -0.027 120.357 120.400 -0.028 0.000 2.137 59 K HA -0.029 4.290 4.320 -0.000 0.000 0.202 59 K C 2.161 178.738 176.600 -0.039 0.000 1.052 59 K CA 0.416 56.684 56.287 -0.031 0.000 0.961 59 K CB 0.089 32.570 32.500 -0.032 0.000 0.741 59 K HN 0.142 nan 8.250 nan 0.000 0.452 60 L N 0.941 122.140 121.223 -0.040 0.000 2.027 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 60 L C 2.455 179.294 176.870 -0.052 0.000 1.074 60 L CA 1.269 56.081 54.840 -0.046 0.000 0.745 60 L CB -0.287 41.751 42.059 -0.035 0.000 0.898 60 L HN 0.081 nan 8.230 nan 0.000 0.433 61 K N 0.110 120.475 120.400 -0.058 0.000 2.074 61 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 61 K C 2.227 178.799 176.600 -0.046 0.000 1.048 61 K CA 1.661 57.908 56.287 -0.066 0.000 0.926 61 K CB -0.200 32.257 32.500 -0.071 0.000 0.713 61 K HN 0.349 nan 8.250 nan 0.000 0.444 62 S N -0.142 115.535 115.700 -0.038 0.000 2.507 62 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 62 S C 1.249 175.834 174.600 -0.025 0.000 0.988 62 S CA 0.615 58.798 58.200 -0.028 0.000 0.944 62 S CB -0.232 62.955 63.200 -0.022 0.000 0.762 62 S HN 0.291 nan 8.310 nan 0.000 0.526 63 L N 0.822 122.025 121.223 -0.032 0.000 2.741 63 L HA 0.401 4.741 4.340 -0.000 0.000 0.237 63 L C 1.451 178.305 176.870 -0.028 0.000 1.178 63 L CA 0.137 54.958 54.840 -0.032 0.000 0.973 63 L CB -0.799 41.230 42.059 -0.049 0.000 1.255 63 L HN 0.514 nan 8.230 nan 0.000 0.498 64 G N 1.629 110.415 108.800 -0.024 0.000 2.221 64 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 64 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 64 G C 0.035 174.929 174.900 -0.010 0.000 1.041 64 G CA 0.044 45.135 45.100 -0.016 0.000 0.807 64 G HN 0.378 nan 8.290 nan 0.000 0.502 65 I N 0.965 121.522 120.570 -0.021 0.000 2.339 65 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 65 I C 0.810 176.916 176.117 -0.018 0.000 0.994 65 I CA -1.032 60.264 61.300 -0.006 0.000 1.191 65 I CB 1.134 39.123 38.000 -0.018 0.000 1.343 65 I HN 0.189 nan 8.210 nan 0.000 0.458 66 H N 6.867 125.874 119.070 -0.104 0.000 2.929 66 H HA 0.200 4.756 4.556 -0.000 0.000 0.317 66 H C -1.185 173.971 175.328 -0.287 0.000 1.031 66 H CA -0.015 55.896 56.048 -0.228 0.000 1.466 66 H CB 1.122 30.691 29.762 -0.321 0.000 1.482 66 H HN 0.235 nan 8.280 nan 0.000 0.561 67 V N 8.113 127.624 119.914 -0.672 0.000 2.350 67 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 67 V C -0.196 175.607 176.094 -0.485 0.000 1.028 67 V CA -0.448 61.620 62.300 -0.385 0.000 0.860 67 V CB 0.442 32.131 31.823 -0.223 0.000 0.990 67 V HN 0.500 nan 8.190 nan 0.000 0.453 68 F N 2.445 122.394 119.950 -0.002 0.000 2.379 68 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 68 F C 0.887 176.698 175.800 0.018 0.000 1.096 68 F CA -0.638 57.397 58.000 0.058 0.000 1.105 68 F CB 0.723 39.789 39.000 0.110 0.000 1.189 68 F HN 0.451 nan 8.300 nan 0.000 0.515 69 D N 1.442 121.962 120.400 0.199 0.000 2.358 69 D HA 0.052 4.692 4.640 -0.000 0.000 0.244 69 D C 1.097 177.468 176.300 0.119 0.000 1.163 69 D CA -0.332 53.735 54.000 0.111 0.000 0.945 69 D CB 0.899 41.744 40.800 0.076 0.000 1.152 69 D HN 0.399 nan 8.370 nan 0.000 0.451 70 L N 1.079 122.343 121.223 0.068 0.000 2.465 70 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 70 L C 0.750 177.639 176.870 0.031 0.000 1.145 70 L CA 1.440 56.306 54.840 0.042 0.000 0.834 70 L CB -0.522 41.546 42.059 0.014 0.000 0.944 70 L HN 0.250 nan 8.230 nan 0.000 0.451 71 N N -0.882 117.844 118.700 0.042 0.000 2.268 71 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 71 N C 0.610 176.147 175.510 0.045 0.000 1.124 71 N CA 0.120 53.189 53.050 0.031 0.000 0.838 71 N CB 0.269 38.771 38.487 0.026 0.000 0.994 71 N HN 0.383 nan 8.380 nan 0.000 0.489 72 E N -0.155 120.089 120.200 0.072 0.000 2.538 72 E HA 0.177 4.527 4.350 -0.000 0.000 0.207 72 E C -0.716 175.893 176.600 0.014 0.000 1.002 72 E CA 0.002 56.458 56.400 0.093 0.000 0.952 72 E CB 1.061 30.898 29.700 0.229 0.000 1.031 72 E HN -0.015 nan 8.360 nan 0.000 0.476 73 V N 0.810 120.717 119.914 -0.011 0.000 2.789 73 V HA 0.100 4.220 4.120 -0.000 0.000 0.311 73 V C 0.094 176.161 176.094 -0.046 0.000 1.073 73 V CA -0.553 61.707 62.300 -0.067 0.000 0.921 73 V CB 2.120 33.898 31.823 -0.075 0.000 1.009 73 V HN -0.021 nan 8.190 nan 0.000 0.426 74 D N 1.197 121.563 120.400 -0.057 0.000 2.277 74 D HA 0.136 4.776 4.640 -0.000 0.000 0.209 74 D C 0.740 177.018 176.300 -0.036 0.000 0.970 74 D CA 1.315 55.291 54.000 -0.040 0.000 0.874 74 D CB 0.755 41.531 40.800 -0.041 0.000 0.982 74 D HN 0.746 nan 8.370 nan 0.000 0.504 75 S N -1.408 114.266 115.700 -0.042 0.000 2.683 75 S HA 0.587 5.057 4.470 -0.000 0.000 0.269 75 S C -1.673 172.908 174.600 -0.031 0.000 1.165 75 S CA -0.950 57.232 58.200 -0.031 0.000 0.840 75 S CB 1.929 65.116 63.200 -0.022 0.000 1.169 75 S HN -0.076 nan 8.310 nan 0.000 0.490 76 L N 0.674 121.888 121.223 -0.014 0.000 2.493 76 L HA 0.739 5.079 4.340 -0.000 0.000 0.265 76 L C 1.086 177.967 176.870 0.018 0.000 0.954 76 L CA 0.189 55.029 54.840 -0.000 0.000 0.844 76 L CB 1.713 43.777 42.059 0.008 0.000 1.302 76 L HN 1.087 nan 8.230 nan 0.000 0.405 77 G N 4.051 112.866 108.800 0.025 0.000 2.394 77 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 77 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 77 G C 0.511 175.441 174.900 0.051 0.000 1.176 77 G CA 1.155 46.278 45.100 0.038 0.000 0.786 77 G HN 0.639 nan 8.290 nan 0.000 0.533 78 I N -4.640 115.961 120.570 0.052 0.000 2.865 78 I HA 0.768 4.938 4.170 -0.000 0.000 0.302 78 I C -1.778 174.360 176.117 0.036 0.000 1.140 78 I CA -1.678 59.642 61.300 0.033 0.000 1.021 78 I CB 2.686 40.698 38.000 0.020 0.000 1.233 78 I HN 0.044 nan 8.210 nan 0.000 0.427 79 Y N 4.427 124.584 120.300 -0.238 0.000 2.354 79 Y HA 0.698 5.248 4.550 -0.000 0.000 0.330 79 Y C -1.710 173.811 175.900 -0.632 0.000 1.011 79 Y CA -0.789 57.083 58.100 -0.381 0.000 1.099 79 Y CB 1.920 40.135 38.460 -0.408 0.000 1.179 79 Y HN 0.482 nan 8.280 nan 0.000 0.442 80 V N 6.261 125.526 119.914 -1.082 0.000 2.357 80 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 80 V C -0.820 174.560 176.094 -1.189 0.000 1.018 80 V CA -0.346 61.267 62.300 -1.144 0.000 0.841 80 V CB 1.245 32.183 31.823 -1.475 0.000 0.991 80 V HN 0.800 nan 8.190 nan 0.000 0.437 81 D N 2.270 122.097 120.400 -0.955 0.000 2.615 81 D HA 0.635 5.275 4.640 -0.000 0.000 0.267 81 D C 0.142 176.285 176.300 -0.261 0.000 1.236 81 D CA 0.062 53.697 54.000 -0.609 0.000 0.839 81 D CB 2.664 43.061 40.800 -0.672 0.000 1.380 81 D HN 0.611 nan 8.370 nan 0.000 0.433 82 G N -0.667 108.034 108.800 -0.165 0.000 2.531 82 G HA2 0.759 4.719 3.960 -0.000 0.000 0.281 82 G HA3 0.759 4.719 3.960 -0.000 0.000 0.281 82 G C -1.071 173.764 174.900 -0.109 0.000 1.382 82 G CA 0.026 45.060 45.100 -0.110 0.000 1.045 82 G HN 0.613 nan 8.290 nan 0.000 0.533 83 A N -1.628 121.101 122.820 -0.151 0.000 2.594 83 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 83 A C 0.098 177.512 177.584 -0.282 0.000 1.071 83 A CA -0.388 51.513 52.037 -0.226 0.000 0.685 83 A CB 1.189 20.053 19.000 -0.227 0.000 1.285 83 A HN 0.407 nan 8.150 nan 0.000 0.405 84 D N 0.472 120.628 120.400 -0.407 0.000 2.234 84 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 84 D C 0.033 176.041 176.300 -0.487 0.000 0.962 84 D CA 1.454 55.040 54.000 -0.690 0.000 0.855 84 D CB 0.513 40.544 40.800 -1.281 0.000 0.951 84 D HN 0.678 nan 8.370 nan 0.000 0.500 85 E N -0.523 119.496 120.200 -0.301 0.000 2.388 85 E HA 0.509 4.858 4.350 -0.000 0.000 0.280 85 E C -1.123 175.396 176.600 -0.135 0.000 1.019 85 E CA -0.522 55.781 56.400 -0.163 0.000 0.806 85 E CB 2.942 32.590 29.700 -0.086 0.000 1.246 85 E HN -0.113 nan 8.360 nan 0.000 0.443 86 I N 2.475 122.990 120.570 -0.090 0.000 2.610 86 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 86 I C -1.394 174.701 176.117 -0.036 0.000 1.163 86 I CA -0.581 60.672 61.300 -0.079 0.000 1.044 86 I CB 1.352 39.296 38.000 -0.093 0.000 1.251 86 I HN 0.628 nan 8.210 nan 0.000 0.424 87 N N 5.022 123.713 118.700 -0.015 0.000 2.495 87 N HA 0.379 5.119 4.740 -0.000 0.000 0.294 87 N C 0.947 176.486 175.510 0.048 0.000 1.276 87 N CA -0.087 52.975 53.050 0.020 0.000 0.973 87 N CB 0.259 38.761 38.487 0.026 0.000 1.143 87 N HN 0.554 nan 8.380 nan 0.000 0.589 88 G N -2.277 106.584 108.800 0.101 0.000 2.509 88 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 88 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 88 G C 0.438 175.388 174.900 0.084 0.000 1.124 88 G CA 0.522 45.682 45.100 0.100 0.000 0.776 88 G HN 0.589 nan 8.290 nan 0.000 0.547 94 K N 2.610 122.936 120.400 -0.124 0.000 2.509 94 K HA 0.789 5.109 4.320 -0.000 0.000 0.266 94 K C 0.322 176.935 176.600 0.022 0.000 0.987 94 K CA -0.206 55.973 56.287 -0.179 0.000 0.868 94 K CB 2.368 34.594 32.500 -0.456 0.000 1.421 94 K HN 0.853 nan 8.250 nan 0.000 0.444 95 G N -0.203 108.617 108.800 0.033 0.000 2.231 95 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 95 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 95 G C 0.919 175.904 174.900 0.141 0.000 0.996 95 G CA 0.267 45.434 45.100 0.111 0.000 0.645 95 G HN 0.784 nan 8.290 nan 0.000 0.498 96 G N 0.706 109.621 108.800 0.192 0.000 2.529 96 G HA2 0.179 4.139 3.960 -0.000 0.000 0.219 96 G HA3 0.179 4.139 3.960 -0.000 0.000 0.219 96 G C 1.572 176.592 174.900 0.201 0.000 1.177 96 G CA 2.268 47.581 45.100 0.356 0.000 0.773 96 G HN 1.461 nan 8.290 nan 0.000 0.573 97 G N 0.311 109.185 108.800 0.122 0.000 3.197 97 G HA2 0.494 4.454 3.960 -0.000 0.000 0.167 97 G HA3 0.494 4.454 3.960 -0.000 0.000 0.167 97 G C 0.544 175.488 174.900 0.074 0.000 1.914 97 G CA 0.861 46.012 45.100 0.085 0.000 0.956 97 G HN 0.808 nan 8.290 nan 0.000 0.480 98 A N -2.347 120.507 122.820 0.057 0.000 2.263 98 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 98 A C 1.265 178.891 177.584 0.070 0.000 1.111 98 A CA 0.625 52.697 52.037 0.059 0.000 0.901 98 A CB 0.309 19.336 19.000 0.045 0.000 1.280 98 A HN 2.327 nan 8.150 nan 0.000 0.503 99 A N -1.033 121.829 122.820 0.071 0.000 2.715 99 A HA -0.169 4.151 4.320 -0.000 0.000 0.301 99 A C 1.174 178.825 177.584 0.112 0.000 1.515 99 A CA 1.082 53.168 52.037 0.083 0.000 0.816 99 A CB -2.105 16.944 19.000 0.082 0.000 1.004 99 A HN 1.463 nan 8.150 nan 0.000 0.483 100 L N -1.038 120.254 121.223 0.116 0.000 1.997 100 L HA -0.241 4.098 4.340 -0.000 0.000 0.216 100 L C 2.504 179.467 176.870 0.155 0.000 1.074 100 L CA 2.873 57.806 54.840 0.156 0.000 0.763 100 L CB -0.724 41.416 42.059 0.136 0.000 0.890 100 L HN 0.682 nan 8.230 nan 0.000 0.434 101 T N -0.848 113.763 114.554 0.095 0.000 2.701 101 T HA -0.242 4.108 4.350 -0.000 0.000 0.263 101 T C 1.908 176.638 174.700 0.049 0.000 1.040 101 T CA 1.613 63.747 62.100 0.057 0.000 1.147 101 T CB -0.249 68.639 68.868 0.033 0.000 0.865 101 T HN 0.313 nan 8.240 nan 0.000 0.426 102 R N 0.962 121.495 120.500 0.055 0.000 2.091 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 102 R C 2.335 178.659 176.300 0.041 0.000 1.136 102 R CA 1.685 57.807 56.100 0.038 0.000 0.959 102 R CB -0.122 30.206 30.300 0.046 0.000 0.856 102 R HN 0.513 nan 8.270 nan 0.000 0.437 103 E N -0.019 120.256 120.200 0.124 0.000 2.118 103 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 103 E C 1.927 178.646 176.600 0.197 0.000 0.992 103 E CA 1.288 57.813 56.400 0.208 0.000 0.804 103 E CB -0.011 29.901 29.700 0.354 0.000 0.741 103 E HN 0.281 nan 8.360 nan 0.000 0.458 104 K N 0.720 121.238 120.400 0.196 0.000 2.155 104 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 104 K C 2.007 178.519 176.600 -0.146 0.000 1.052 104 K CA 0.615 56.866 56.287 -0.061 0.000 0.948 104 K CB 0.112 32.441 32.500 -0.286 0.000 0.728 104 K HN 0.059 nan 8.250 nan 0.000 0.448 105 I N 0.751 121.260 120.570 -0.101 0.000 2.286 105 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 105 I C 2.038 178.067 176.117 -0.146 0.000 1.104 105 I CA 1.002 62.237 61.300 -0.108 0.000 1.397 105 I CB -0.118 37.841 38.000 -0.069 0.000 1.072 105 I HN 0.138 nan 8.210 nan 0.000 0.417 106 I N 0.917 121.358 120.570 -0.216 0.000 2.315 106 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 106 I C 2.730 178.575 176.117 -0.454 0.000 1.117 106 I CA 1.118 62.220 61.300 -0.331 0.000 1.404 106 I CB -0.407 37.335 38.000 -0.430 0.000 1.071 106 I HN 0.151 nan 8.210 nan 0.000 0.419 107 A N 0.661 123.184 122.820 -0.495 0.000 2.015 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 107 A C 2.460 180.028 177.584 -0.027 0.000 1.163 107 A CA 1.843 53.761 52.037 -0.198 0.000 0.646 107 A CB -0.606 18.591 19.000 0.327 0.000 0.806 107 A HN 0.528 nan 8.150 nan 0.000 0.448 108 S N -0.846 114.800 115.700 -0.089 0.000 2.436 108 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 108 S C 1.549 176.122 174.600 -0.045 0.000 1.014 108 S CA 1.175 59.339 58.200 -0.061 0.000 0.950 108 S CB -0.408 62.738 63.200 -0.090 0.000 0.784 108 S HN 0.209 nan 8.310 nan 0.000 0.504 109 V N 1.672 121.546 119.914 -0.066 0.000 2.951 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.255 109 V C 1.554 177.631 176.094 -0.027 0.000 1.088 109 V CA 0.679 62.950 62.300 -0.048 0.000 1.109 109 V CB -1.056 30.732 31.823 -0.059 0.000 0.724 109 V HN 0.682 nan 8.190 nan 0.000 0.471 110 A N 0.332 123.138 122.820 -0.024 0.000 2.401 110 A HA 0.287 4.607 4.320 -0.000 0.000 0.259 110 A C 1.296 178.912 177.584 0.053 0.000 1.103 110 A CA 0.082 52.132 52.037 0.022 0.000 0.789 110 A CB 0.609 19.638 19.000 0.049 0.000 1.035 110 A HN 0.382 nan 8.150 nan 0.000 0.491 111 E N 1.866 122.096 120.200 0.050 0.000 2.046 111 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 111 E C 0.687 177.335 176.600 0.080 0.000 0.982 111 E CA 1.589 58.021 56.400 0.054 0.000 0.800 111 E CB 0.066 29.791 29.700 0.041 0.000 0.756 111 E HN 0.586 nan 8.360 nan 0.000 0.449 112 K N -0.267 120.185 120.400 0.087 0.000 2.323 112 K HA 0.222 4.542 4.320 -0.000 0.000 0.259 112 K C -1.622 175.057 176.600 0.132 0.000 0.947 112 K CA -0.642 55.706 56.287 0.102 0.000 0.819 112 K CB 0.699 33.243 32.500 0.074 0.000 1.109 112 K HN 0.081 nan 8.250 nan 0.000 0.429 113 F N 6.456 126.422 119.950 0.026 0.000 2.385 113 F HA 0.443 4.970 4.527 -0.000 0.000 0.360 113 F C -0.707 175.041 175.800 -0.086 0.000 1.122 113 F CA -0.880 57.144 58.000 0.039 0.000 1.090 113 F CB 0.661 39.725 39.000 0.108 0.000 1.150 113 F HN 0.384 nan 8.300 nan 0.000 0.472 114 I N 7.185 127.700 120.570 -0.091 0.000 2.307 114 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 114 I C -0.475 175.572 176.117 -0.116 0.000 1.021 114 I CA -0.598 60.595 61.300 -0.178 0.000 1.224 114 I CB 1.050 38.779 38.000 -0.452 0.000 1.376 114 I HN 0.565 nan 8.210 nan 0.000 0.470 115 C N 8.842 128.193 119.300 0.086 0.000 2.347 115 C HA 0.602 5.062 4.460 -0.000 0.000 0.353 115 C C 0.265 175.212 174.990 -0.071 0.000 1.273 115 C CA -0.600 58.470 59.018 0.086 0.000 1.861 115 C CB -0.961 26.824 27.740 0.074 0.000 2.420 115 C HN 0.697 nan 8.230 nan 0.000 0.542 116 I N 4.781 125.285 120.570 -0.110 0.000 2.406 116 I HA 0.886 5.056 4.170 -0.000 0.000 0.290 116 I C -0.175 175.907 176.117 -0.057 0.000 0.999 116 I CA -0.266 60.979 61.300 -0.091 0.000 1.124 116 I CB 1.357 39.285 38.000 -0.120 0.000 1.289 116 I HN 0.794 nan 8.210 nan 0.000 0.441 117 A N 3.866 126.667 122.820 -0.032 0.000 2.599 117 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 117 A C -1.450 176.129 177.584 -0.009 0.000 1.055 117 A CA -0.794 51.227 52.037 -0.027 0.000 0.683 117 A CB 1.260 20.229 19.000 -0.053 0.000 1.278 117 A HN 0.845 nan 8.150 nan 0.000 0.412 118 D N 0.945 121.344 120.400 -0.002 0.000 2.377 118 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 118 D C 1.268 177.566 176.300 -0.004 0.000 1.196 118 D CA 0.100 54.103 54.000 0.005 0.000 0.962 118 D CB 0.781 41.589 40.800 0.013 0.000 1.127 118 D HN 0.790 nan 8.370 nan 0.000 0.471 119 A N 0.627 123.448 122.820 0.001 0.000 2.076 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 119 A C 1.999 179.581 177.584 -0.003 0.000 1.160 119 A CA 2.001 54.038 52.037 -0.001 0.000 0.653 119 A CB -1.060 17.942 19.000 0.004 0.000 0.801 119 A HN 0.640 nan 8.150 nan 0.000 0.455 120 S N -0.383 115.316 115.700 -0.002 0.000 2.474 120 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 120 S C 1.463 176.056 174.600 -0.012 0.000 0.997 120 S CA 1.057 59.257 58.200 -0.000 0.000 0.949 120 S CB -0.116 63.089 63.200 0.008 0.000 0.766 120 S HN 0.499 nan 8.310 nan 0.000 0.517 121 K N 1.228 121.609 120.400 -0.031 0.000 2.459 121 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 121 K C 0.495 177.067 176.600 -0.048 0.000 1.030 121 K CA 0.209 56.460 56.287 -0.060 0.000 1.026 121 K CB -0.186 32.261 32.500 -0.088 0.000 0.809 121 K HN 0.582 nan 8.250 nan 0.000 0.504 122 Q N 1.263 121.046 119.800 -0.027 0.000 2.304 122 Q HA 0.221 4.561 4.340 -0.000 0.000 0.260 122 Q C -0.187 175.808 176.000 -0.008 0.000 0.965 122 Q CA -0.319 55.473 55.803 -0.019 0.000 0.898 122 Q CB 1.269 30.001 28.738 -0.010 0.000 1.196 122 Q HN 0.002 nan 8.270 nan 0.000 0.402 123 V N -0.651 119.260 119.914 -0.005 0.000 3.159 123 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 123 V C -0.244 175.856 176.094 0.011 0.000 1.190 123 V CA -0.702 61.602 62.300 0.006 0.000 1.037 123 V CB 2.163 33.992 31.823 0.010 0.000 1.060 123 V HN 0.728 nan 8.190 nan 0.000 0.437 124 D N 0.766 121.174 120.400 0.014 0.000 2.110 124 D HA 0.266 4.906 4.640 -0.000 0.000 0.202 124 D C 0.389 176.694 176.300 0.009 0.000 0.975 124 D CA 1.410 55.420 54.000 0.016 0.000 0.839 124 D CB 0.171 40.980 40.800 0.014 0.000 0.996 124 D HN 0.628 nan 8.370 nan 0.000 0.464 125 I N 1.358 121.931 120.570 0.005 0.000 2.499 125 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 125 I C -0.599 175.521 176.117 0.006 0.000 1.048 125 I CA -0.854 60.444 61.300 -0.003 0.000 1.062 125 I CB 2.259 40.256 38.000 -0.005 0.000 1.238 125 I HN -0.091 nan 8.210 nan 0.000 0.426 126 L N 5.435 126.660 121.223 0.003 0.000 2.483 126 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 126 L C 1.237 178.124 176.870 0.027 0.000 1.213 126 L CA 0.597 55.447 54.840 0.017 0.000 0.843 126 L CB 0.228 42.294 42.059 0.011 0.000 1.107 126 L HN 1.041 nan 8.230 nan 0.000 0.487 127 G N 0.858 109.687 108.800 0.048 0.000 3.345 127 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.199 127 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.199 127 G C 1.105 176.031 174.900 0.043 0.000 1.057 127 G CA -0.285 44.840 45.100 0.042 0.000 0.865 127 G HN 0.471 nan 8.290 nan 0.000 0.449 128 K N -0.053 120.381 120.400 0.057 0.000 2.044 128 K HA 0.005 4.325 4.320 -0.000 0.000 0.210 128 K C 0.690 177.321 176.600 0.052 0.000 1.049 128 K CA 0.714 57.034 56.287 0.054 0.000 0.927 128 K CB -0.303 32.237 32.500 0.068 0.000 0.713 128 K HN 0.351 nan 8.250 nan 0.000 0.443 129 F N 2.368 122.290 119.950 -0.047 0.000 2.438 129 F HA 0.171 4.698 4.527 -0.000 0.000 0.356 129 F C -2.082 173.648 175.800 -0.116 0.000 1.099 129 F CA -2.585 55.372 58.000 -0.072 0.000 1.185 129 F CB 0.712 39.680 39.000 -0.054 0.000 1.115 129 F HN -0.056 nan 8.300 nan 0.000 0.526 130 P HA -0.083 nan 4.420 nan 0.000 0.262 130 P C -0.845 176.371 177.300 -0.139 0.000 1.182 130 P CA -0.025 62.773 63.100 -0.504 0.000 0.761 130 P CB 0.425 31.546 31.700 -0.966 0.000 0.795 131 L N 7.189 128.393 121.223 -0.033 0.000 2.407 131 L HA 0.308 4.648 4.340 -0.000 0.000 0.282 131 L C -2.208 174.699 176.870 0.062 0.000 1.110 131 L CA -2.039 52.841 54.840 0.067 0.000 0.863 131 L CB -0.214 41.878 42.059 0.055 0.000 1.207 131 L HN 0.252 nan 8.230 nan 0.000 0.454 132 P HA 0.146 nan 4.420 nan 0.000 0.275 132 P C -1.299 176.054 177.300 0.089 0.000 1.227 132 P CA -0.156 63.002 63.100 0.097 0.000 0.781 132 P CB 1.418 33.197 31.700 0.133 0.000 0.906 133 V N 2.701 122.659 119.914 0.074 0.000 2.524 133 V HA 0.262 4.382 4.120 -0.000 0.000 0.297 133 V C 0.167 176.291 176.094 0.050 0.000 1.035 133 V CA -0.658 61.677 62.300 0.057 0.000 0.867 133 V CB 1.634 33.483 31.823 0.043 0.000 1.004 133 V HN 0.549 nan 8.190 nan 0.000 0.426 134 E N 3.302 123.529 120.200 0.045 0.000 2.259 134 E HA 0.599 4.949 4.350 -0.000 0.000 0.281 134 E C -0.799 175.809 176.600 0.013 0.000 1.027 134 E CA -0.292 56.129 56.400 0.035 0.000 0.838 134 E CB 1.822 31.546 29.700 0.039 0.000 1.066 134 E HN 0.693 nan 8.360 nan 0.000 0.401 135 V N 2.954 122.867 119.914 -0.002 0.000 3.040 135 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 135 V C -0.444 175.632 176.094 -0.030 0.000 1.115 135 V CA -1.096 61.192 62.300 -0.020 0.000 0.998 135 V CB 1.652 33.455 31.823 -0.034 0.000 1.042 135 V HN 0.558 nan 8.190 nan 0.000 0.433 136 I N 3.785 124.338 120.570 -0.029 0.000 2.683 136 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 136 I C -1.637 174.450 176.117 -0.050 0.000 1.175 136 I CA -1.168 60.114 61.300 -0.030 0.000 1.429 136 I CB 0.330 38.315 38.000 -0.024 0.000 1.371 136 I HN 0.616 nan 8.210 nan 0.000 0.569 140 R N 0.329 120.772 120.500 -0.096 0.000 2.097 140 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 140 R C 1.796 178.043 176.300 -0.088 0.000 1.135 140 R CA 2.304 58.324 56.100 -0.132 0.000 0.934 140 R CB -0.869 29.280 30.300 -0.252 0.000 0.846 140 R HN 0.190 nan 8.270 nan 0.000 0.431 141 S N 1.125 116.782 115.700 -0.071 0.000 2.370 141 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 141 S C 2.275 176.858 174.600 -0.027 0.000 1.033 141 S CA 1.210 59.386 58.200 -0.040 0.000 1.011 141 S CB -0.413 62.769 63.200 -0.029 0.000 0.852 141 S HN 0.595 nan 8.310 nan 0.000 0.457 142 A N 1.305 124.108 122.820 -0.029 0.000 1.865 142 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 142 A C 2.376 179.950 177.584 -0.017 0.000 1.191 142 A CA 1.837 53.862 52.037 -0.020 0.000 0.623 142 A CB -1.075 17.912 19.000 -0.021 0.000 0.826 142 A HN 0.346 nan 8.150 nan 0.000 0.444 143 V N -0.057 119.844 119.914 -0.022 0.000 2.407 143 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 143 V C 3.047 179.137 176.094 -0.007 0.000 1.055 143 V CA 1.849 64.141 62.300 -0.015 0.000 1.049 143 V CB -1.364 30.448 31.823 -0.019 0.000 0.662 143 V HN 0.639 nan 8.190 nan 0.000 0.455 144 A N 0.303 123.116 122.820 -0.011 0.000 1.892 144 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 144 A C 2.390 179.977 177.584 0.005 0.000 1.188 144 A CA 2.101 54.139 52.037 0.003 0.000 0.631 144 A CB -0.523 18.478 19.000 0.002 0.000 0.822 144 A HN 0.533 nan 8.150 nan 0.000 0.447 145 R N -1.343 119.157 120.500 -0.000 0.000 2.096 145 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 145 R C 2.397 178.698 176.300 0.002 0.000 1.127 145 R CA 1.254 57.354 56.100 0.001 0.000 0.968 145 R CB -0.288 30.010 30.300 -0.002 0.000 0.861 145 R HN 0.481 nan 8.270 nan 0.000 0.440 146 Q N 0.905 120.705 119.800 0.001 0.000 2.119 146 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 146 Q C 2.220 178.224 176.000 0.006 0.000 0.972 146 Q CA 1.303 57.107 55.803 0.001 0.000 0.847 146 Q CB -0.107 28.631 28.738 -0.001 0.000 0.903 146 Q HN 0.369 nan 8.270 nan 0.000 0.433 147 L N -0.557 120.672 121.223 0.010 0.000 2.083 147 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 147 L C 2.422 179.302 176.870 0.017 0.000 1.083 147 L CA 0.707 55.557 54.840 0.016 0.000 0.752 147 L CB -0.550 41.524 42.059 0.024 0.000 0.899 147 L HN 0.014 nan 8.230 nan 0.000 0.433 148 V N 0.148 120.071 119.914 0.015 0.000 2.255 148 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 148 V C 2.569 178.669 176.094 0.010 0.000 1.051 148 V CA 2.034 64.342 62.300 0.013 0.000 1.018 148 V CB -0.508 31.321 31.823 0.010 0.000 0.641 148 V HN 0.444 nan 8.190 nan 0.000 0.445 149 K N -0.351 120.054 120.400 0.007 0.000 2.211 149 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 149 K C 1.842 178.445 176.600 0.006 0.000 1.047 149 K CA 1.364 57.654 56.287 0.005 0.000 0.935 149 K CB -0.153 32.349 32.500 0.003 0.000 0.728 149 K HN 0.423 nan 8.250 nan 0.000 0.452 150 L N -0.779 120.449 121.223 0.008 0.000 2.599 150 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 150 L C 1.074 177.950 176.870 0.010 0.000 1.141 150 L CA 0.542 55.387 54.840 0.008 0.000 0.877 150 L CB 0.361 42.425 42.059 0.009 0.000 1.009 150 L HN 0.552 nan 8.230 nan 0.000 0.447 151 G N -0.593 108.214 108.800 0.012 0.000 2.168 151 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.197 151 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.197 151 G C 0.289 175.201 174.900 0.021 0.000 0.997 151 G CA -0.363 44.745 45.100 0.014 0.000 0.658 151 G HN 0.493 nan 8.290 nan 0.000 0.513 152 G N -1.011 107.805 108.800 0.027 0.000 2.644 152 G HA2 0.655 4.615 3.960 -0.000 0.000 0.307 152 G HA3 0.655 4.615 3.960 -0.000 0.000 0.307 152 G C -0.528 174.399 174.900 0.045 0.000 1.250 152 G CA -0.729 44.396 45.100 0.041 0.000 0.996 152 G HN 0.395 nan 8.290 nan 0.000 0.489 153 R N 1.137 121.677 120.500 0.066 0.000 2.332 153 R HA 0.329 4.668 4.340 -0.000 0.000 0.306 153 R C -2.626 173.723 176.300 0.081 0.000 1.117 153 R CA -1.624 54.504 56.100 0.046 0.000 1.108 153 R CB 1.148 31.453 30.300 0.008 0.000 1.126 153 R HN 0.182 nan 8.270 nan 0.000 0.548 154 P HA 0.007 nan 4.420 nan 0.000 0.267 154 P C -1.099 176.256 177.300 0.091 0.000 1.209 154 P CA 0.265 63.420 63.100 0.092 0.000 0.763 154 P CB 0.592 32.329 31.700 0.062 0.000 0.816 155 E N 3.476 123.758 120.200 0.137 0.000 2.325 155 E HA 0.136 4.486 4.350 -0.000 0.000 0.248 155 E C -1.140 175.561 176.600 0.168 0.000 0.912 155 E CA -0.950 55.514 56.400 0.106 0.000 0.782 155 E CB 0.366 30.084 29.700 0.031 0.000 1.264 155 E HN 0.288 nan 8.360 nan 0.000 0.417 156 Y N 4.214 124.529 120.300 0.024 0.000 2.729 156 Y HA 0.031 4.581 4.550 -0.000 0.000 0.331 156 Y C -0.026 175.887 175.900 0.023 0.000 1.208 156 Y CA 0.001 58.115 58.100 0.023 0.000 1.521 156 Y CB 0.410 38.878 38.460 0.014 0.000 1.233 156 Y HN 0.510 nan 8.280 nan 0.000 0.539 157 R N 6.409 126.972 120.500 0.103 0.000 3.641 157 R HA 0.032 4.372 4.340 -0.000 0.000 0.189 157 R C 0.079 176.115 176.300 -0.440 0.000 1.706 157 R CA -0.041 55.992 56.100 -0.112 0.000 1.311 157 R CB -0.262 30.065 30.300 0.045 0.000 1.330 157 R HN 0.762 nan 8.270 nan 0.000 0.727 158 Q N -0.308 118.997 119.800 -0.824 0.000 2.326 158 Q HA -0.050 4.290 4.340 -0.000 0.000 0.314 158 Q C 1.207 177.028 176.000 -0.299 0.000 1.091 158 Q CA 1.137 56.459 55.803 -0.802 0.000 0.974 158 Q CB 0.547 28.961 28.738 -0.541 0.000 1.220 158 Q HN 0.808 nan 8.270 nan 0.000 0.398 159 G N 0.822 109.532 108.800 -0.151 0.000 2.317 159 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 159 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 159 G C 0.145 175.050 174.900 0.009 0.000 1.042 159 G CA 0.011 45.084 45.100 -0.045 0.000 0.623 159 G HN 0.502 nan 8.290 nan 0.000 0.509 160 V N 1.321 121.249 119.914 0.025 0.000 2.607 160 V HA 0.621 4.741 4.120 -0.000 0.000 0.289 160 V C 0.398 176.558 176.094 0.110 0.000 1.053 160 V CA -0.283 62.056 62.300 0.066 0.000 0.996 160 V CB 1.726 33.590 31.823 0.068 0.000 0.995 160 V HN 0.577 nan 8.190 nan 0.000 0.476 161 V N 3.114 123.076 119.914 0.079 0.000 2.567 161 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 161 V C 0.195 176.322 176.094 0.055 0.000 1.047 161 V CA -0.538 61.806 62.300 0.072 0.000 0.880 161 V CB 1.783 33.641 31.823 0.058 0.000 1.009 161 V HN 0.942 nan 8.190 nan 0.000 0.429 162 T N 2.738 117.325 114.554 0.054 0.000 2.716 162 T HA -0.016 4.334 4.350 -0.000 0.000 0.335 162 T C 0.981 175.703 174.700 0.036 0.000 1.081 162 T CA 0.566 62.693 62.100 0.046 0.000 1.073 162 T CB 0.349 69.243 68.868 0.043 0.000 0.993 162 T HN 0.847 nan 8.240 nan 0.000 0.547 163 D N 0.583 121.003 120.400 0.033 0.000 2.310 163 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 163 D C 1.398 177.711 176.300 0.022 0.000 0.965 163 D CA 0.593 54.608 54.000 0.026 0.000 0.879 163 D CB 0.011 40.826 40.800 0.025 0.000 0.921 163 D HN 0.339 nan 8.370 nan 0.000 0.510 164 N N 0.204 118.918 118.700 0.022 0.000 2.322 164 N HA 0.078 4.818 4.740 -0.000 0.000 0.194 164 N C 1.099 176.618 175.510 0.015 0.000 1.126 164 N CA 0.628 53.688 53.050 0.017 0.000 0.845 164 N CB 0.919 39.415 38.487 0.015 0.000 0.976 164 N HN 0.178 nan 8.380 nan 0.000 0.475 165 G N 1.116 109.928 108.800 0.020 0.000 2.198 165 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 165 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 165 G C 0.008 174.919 174.900 0.018 0.000 1.025 165 G CA -0.048 45.063 45.100 0.020 0.000 0.769 165 G HN 0.320 nan 8.290 nan 0.000 0.507 166 N N -1.023 117.690 118.700 0.021 0.000 2.502 166 N HA 0.705 5.445 4.740 -0.000 0.000 0.280 166 N C 0.549 176.076 175.510 0.029 0.000 1.223 166 N CA 0.172 53.230 53.050 0.013 0.000 0.966 166 N CB 2.029 40.523 38.487 0.011 0.000 1.203 166 N HN 0.655 nan 8.380 nan 0.000 0.565 167 V N -2.072 117.847 119.914 0.007 0.000 3.093 167 V HA 0.687 4.807 4.120 -0.000 0.000 0.320 167 V C -0.094 176.034 176.094 0.057 0.000 1.093 167 V CA -0.749 61.574 62.300 0.039 0.000 1.016 167 V CB 1.399 33.147 31.823 -0.125 0.000 1.096 167 V HN 0.447 nan 8.190 nan 0.000 0.452 168 I N 1.636 122.292 120.570 0.143 0.000 2.509 168 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 168 I C -1.395 174.828 176.117 0.177 0.000 1.020 168 I CA -0.688 60.690 61.300 0.130 0.000 1.088 168 I CB 2.019 40.093 38.000 0.125 0.000 1.267 168 I HN 0.406 nan 8.210 nan 0.000 0.430 169 L N 5.237 126.529 121.223 0.115 0.000 2.325 169 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 169 L C -0.571 176.361 176.870 0.103 0.000 1.004 169 L CA -0.357 54.556 54.840 0.123 0.000 0.823 169 L CB 1.367 43.468 42.059 0.071 0.000 1.236 169 L HN 0.416 nan 8.230 nan 0.000 0.415 170 D N 3.519 123.987 120.400 0.114 0.000 2.329 170 D HA 0.257 4.897 4.640 -0.000 0.000 0.232 170 D C -0.475 175.885 176.300 0.100 0.000 1.088 170 D CA -0.256 53.777 54.000 0.054 0.000 0.835 170 D CB 2.416 43.217 40.800 0.001 0.000 1.078 170 D HN 0.098 nan 8.370 nan 0.000 0.495 171 V N 4.507 124.446 119.914 0.041 0.000 2.389 171 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 171 V C 0.656 176.769 176.094 0.031 0.000 1.049 171 V CA -0.344 62.004 62.300 0.080 0.000 0.932 171 V CB 0.357 32.211 31.823 0.052 0.000 1.011 171 V HN 0.453 nan 8.190 nan 0.000 0.475 172 H N 2.666 121.726 119.070 -0.016 0.000 2.523 172 H HA 0.611 5.167 4.556 -0.000 0.000 0.345 172 H C 0.848 176.169 175.328 -0.012 0.000 1.261 172 H CA 0.091 56.123 56.048 -0.027 0.000 1.343 172 H CB 1.683 31.421 29.762 -0.039 0.000 1.650 172 H HN 0.897 nan 8.280 nan 0.000 0.591 176 I N 5.260 125.833 120.570 0.006 0.000 2.668 176 I HA -0.030 4.140 4.170 -0.000 0.000 0.309 176 I C 1.570 177.677 176.117 -0.017 0.000 1.195 176 I CA 0.259 61.559 61.300 -0.001 0.000 1.919 176 I CB -0.095 37.909 38.000 0.007 0.000 1.551 176 I HN 0.535 nan 8.210 nan 0.000 0.908 177 L N 2.510 123.720 121.223 -0.022 0.000 2.275 177 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 177 L C 0.832 177.667 176.870 -0.058 0.000 1.119 177 L CA 1.107 55.924 54.840 -0.038 0.000 0.790 177 L CB -0.215 41.826 42.059 -0.030 0.000 0.919 177 L HN 0.573 nan 8.230 nan 0.000 0.443 178 D N -1.176 119.198 120.400 -0.044 0.000 2.468 178 D HA 0.187 4.827 4.640 -0.000 0.000 0.272 178 D C -1.826 174.454 176.300 -0.033 0.000 1.221 178 D CA -1.884 52.086 54.000 -0.049 0.000 0.860 178 D CB 1.079 41.857 40.800 -0.037 0.000 1.190 178 D HN -0.179 nan 8.370 nan 0.000 0.509 179 P HA -0.117 nan 4.420 nan 0.000 0.217 179 P C 1.667 178.962 177.300 -0.009 0.000 1.151 179 P CA 0.926 64.018 63.100 -0.014 0.000 0.849 179 P CB 0.455 32.148 31.700 -0.012 0.000 0.787 180 I N -1.348 119.213 120.570 -0.015 0.000 2.163 180 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 180 I C 1.555 177.665 176.117 -0.012 0.000 1.081 180 I CA 0.426 61.719 61.300 -0.011 0.000 1.353 180 I CB -0.899 37.095 38.000 -0.010 0.000 1.054 180 I HN -0.073 nan 8.210 nan 0.000 0.407 184 N N 1.698 120.389 118.700 -0.015 0.000 2.069 184 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 184 N C 1.714 177.217 175.510 -0.012 0.000 1.031 184 N CA 1.960 55.000 53.050 -0.016 0.000 0.852 184 N CB -0.507 37.971 38.487 -0.015 0.000 1.018 184 N HN 0.327 nan 8.380 nan 0.000 0.423 185 A N 1.028 123.843 122.820 -0.008 0.000 1.908 185 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 185 A C 2.295 179.876 177.584 -0.005 0.000 1.181 185 A CA 1.151 53.185 52.037 -0.006 0.000 0.627 185 A CB -0.667 18.331 19.000 -0.003 0.000 0.818 185 A HN 0.272 nan 8.150 nan 0.000 0.445 186 I N -0.599 119.969 120.570 -0.003 0.000 2.500 186 I HA -0.134 4.036 4.170 -0.000 0.000 0.252 186 I C 1.738 177.851 176.117 -0.007 0.000 1.142 186 I CA 0.617 61.916 61.300 -0.001 0.000 1.451 186 I CB -0.385 37.619 38.000 0.006 0.000 1.093 186 I HN 0.237 nan 8.210 nan 0.000 0.430 187 N N 1.312 120.004 118.700 -0.013 0.000 2.453 187 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 187 N C 1.663 177.163 175.510 -0.017 0.000 1.041 187 N CA 1.108 54.146 53.050 -0.020 0.000 0.900 187 N CB 0.039 38.508 38.487 -0.029 0.000 0.961 187 N HN 0.327 nan 8.380 nan 0.000 0.443 188 A N 0.125 122.937 122.820 -0.014 0.000 2.169 188 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 188 A C 0.906 178.484 177.584 -0.011 0.000 1.153 188 A CA -0.098 51.931 52.037 -0.013 0.000 0.756 188 A CB -0.084 18.909 19.000 -0.011 0.000 0.813 188 A HN 0.148 nan 8.150 nan 0.000 0.471 189 I N 1.756 122.320 120.570 -0.010 0.000 2.363 189 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 189 I C -2.400 173.710 176.117 -0.011 0.000 1.075 189 I CA -1.934 59.361 61.300 -0.009 0.000 1.333 189 I CB 0.820 38.816 38.000 -0.007 0.000 1.415 189 I HN 0.001 nan 8.210 nan 0.000 0.502 190 P HA 0.039 nan 4.420 nan 0.000 0.264 190 P C 0.917 178.208 177.300 -0.015 0.000 1.183 190 P CA 0.722 63.814 63.100 -0.013 0.000 0.763 190 P CB 0.723 32.416 31.700 -0.012 0.000 0.807 191 G N 0.999 109.789 108.800 -0.016 0.000 2.279 191 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.223 191 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.223 191 G C 0.060 174.949 174.900 -0.018 0.000 1.015 191 G CA -0.226 44.863 45.100 -0.020 0.000 0.621 191 G HN 0.546 nan 8.290 nan 0.000 0.506 192 V N 1.737 121.642 119.914 -0.014 0.000 2.555 192 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 192 V C 1.611 177.698 176.094 -0.011 0.000 1.044 192 V CA 0.475 62.769 62.300 -0.011 0.000 1.026 192 V CB 1.560 33.378 31.823 -0.008 0.000 0.981 192 V HN 0.217 nan 8.190 nan 0.000 0.480 193 V N 3.605 123.515 119.914 -0.007 0.000 2.599 193 V HA 0.150 4.270 4.120 -0.000 0.000 0.237 193 V C 0.734 176.822 176.094 -0.011 0.000 1.081 193 V CA 1.064 63.359 62.300 -0.008 0.000 1.107 193 V CB 0.517 32.339 31.823 -0.002 0.000 0.808 193 V HN 0.903 nan 8.190 nan 0.000 0.486 194 T N 0.555 115.109 114.554 0.000 0.000 2.952 194 T HA 0.612 4.962 4.350 -0.000 0.000 0.305 194 T C -0.975 173.737 174.700 0.020 0.000 1.064 194 T CA -0.284 61.815 62.100 -0.001 0.000 1.008 194 T CB 2.460 71.335 68.868 0.013 0.000 1.078 194 T HN -0.057 nan 8.240 nan 0.000 0.459 195 V N 1.661 121.582 119.914 0.013 0.000 2.435 195 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 195 V C 1.299 177.446 176.094 0.089 0.000 1.030 195 V CA -0.789 61.536 62.300 0.041 0.000 0.881 195 V CB 1.610 33.447 31.823 0.023 0.000 0.983 195 V HN 1.124 nan 8.190 nan 0.000 0.445 196 G N 4.431 113.315 108.800 0.140 0.000 3.352 196 G HA2 0.229 4.189 3.960 -0.000 0.000 0.236 196 G HA3 0.229 4.189 3.960 -0.000 0.000 0.236 196 G C 0.046 175.113 174.900 0.278 0.000 1.324 196 G CA 0.047 45.292 45.100 0.241 0.000 1.404 196 G HN 0.534 nan 8.290 nan 0.000 0.542 197 L N 0.561 121.922 121.223 0.231 0.000 2.294 197 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 197 L C -0.799 176.223 176.870 0.254 0.000 1.015 197 L CA -0.946 54.019 54.840 0.208 0.000 0.831 197 L CB 1.448 43.559 42.059 0.087 0.000 1.217 197 L HN -0.003 nan 8.230 nan 0.000 0.420 198 F N 2.900 122.812 119.950 -0.065 0.000 2.359 198 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 198 F C 0.824 176.562 175.800 -0.104 0.000 1.132 198 F CA -0.447 57.495 58.000 -0.097 0.000 1.246 198 F CB 0.868 39.761 39.000 -0.178 0.000 1.569 198 F HN 0.503 nan 8.300 nan 0.000 0.561 199 A N 1.544 124.397 122.820 0.054 0.000 1.988 199 A HA 0.078 4.398 4.320 -0.000 0.000 0.201 199 A C 2.021 179.604 177.584 -0.001 0.000 1.410 199 A CA 0.197 52.247 52.037 0.021 0.000 0.832 199 A CB 0.046 19.054 19.000 0.013 0.000 0.981 199 A HN 0.408 nan 8.150 nan 0.000 0.492 200 N N -0.188 118.499 118.700 -0.023 0.000 2.381 200 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 200 N C 0.570 176.066 175.510 -0.024 0.000 1.025 200 N CA 0.726 53.761 53.050 -0.025 0.000 0.888 200 N CB 0.083 38.547 38.487 -0.039 0.000 0.965 200 N HN 0.212 nan 8.380 nan 0.000 0.438 201 R N 0.959 121.439 120.500 -0.034 0.000 2.576 201 R HA 0.344 4.684 4.340 -0.000 0.000 0.283 201 R C -0.320 175.975 176.300 -0.008 0.000 1.493 201 R CA -0.245 55.844 56.100 -0.018 0.000 1.170 201 R CB 0.238 30.516 30.300 -0.036 0.000 1.189 201 R HN 0.030 nan 8.270 nan 0.000 0.542 202 G N 1.084 109.864 108.800 -0.034 0.000 2.641 202 G HA2 0.591 4.551 3.960 -0.000 0.000 0.239 202 G HA3 0.591 4.551 3.960 -0.000 0.000 0.239 202 G C -0.801 173.951 174.900 -0.247 0.000 1.402 202 G CA -0.282 44.747 45.100 -0.118 0.000 1.046 202 G HN 0.572 nan 8.290 nan 0.000 0.565 203 A N -0.929 121.707 122.820 -0.306 0.000 2.371 203 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 203 A C 0.578 178.141 177.584 -0.036 0.000 1.089 203 A CA -0.173 51.726 52.037 -0.229 0.000 0.794 203 A CB 0.444 19.331 19.000 -0.189 0.000 1.029 203 A HN 0.536 nan 8.150 nan 0.000 0.488 204 D N 0.043 120.477 120.400 0.057 0.000 2.380 204 D HA 0.174 4.814 4.640 -0.000 0.000 0.212 204 D C -0.173 176.134 176.300 0.011 0.000 1.021 204 D CA 1.106 55.130 54.000 0.041 0.000 0.884 204 D CB 0.666 41.509 40.800 0.072 0.000 1.001 204 D HN 0.247 nan 8.370 nan 0.000 0.506 205 V N 0.495 120.404 119.914 -0.009 0.000 2.888 205 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 205 V C -1.010 175.038 176.094 -0.076 0.000 1.114 205 V CA -1.047 61.213 62.300 -0.067 0.000 0.940 205 V CB 2.197 33.900 31.823 -0.199 0.000 1.021 205 V HN 0.077 nan 8.190 nan 0.000 0.426 206 A N 4.184 126.965 122.820 -0.065 0.000 2.353 206 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 206 A C -1.575 175.982 177.584 -0.044 0.000 1.089 206 A CA -0.439 51.565 52.037 -0.056 0.000 0.736 206 A CB 1.124 20.100 19.000 -0.040 0.000 1.195 206 A HN 0.610 nan 8.150 nan 0.000 0.447 207 L N 3.344 124.535 121.223 -0.053 0.000 2.262 207 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 207 L C -0.414 176.454 176.870 -0.005 0.000 1.035 207 L CA -0.043 54.790 54.840 -0.011 0.000 0.820 207 L CB 0.515 42.570 42.059 -0.005 0.000 1.204 207 L HN 0.594 nan 8.230 nan 0.000 0.424 208 I N 2.474 123.048 120.570 0.007 0.000 2.362 208 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 208 I C 0.812 176.938 176.117 0.016 0.000 0.994 208 I CA -0.428 60.875 61.300 0.004 0.000 1.158 208 I CB 1.824 39.823 38.000 -0.002 0.000 1.315 208 I HN 0.668 nan 8.210 nan 0.000 0.451 209 G N 3.861 112.671 108.800 0.017 0.000 2.372 209 G HA2 0.350 4.310 3.960 -0.000 0.000 0.286 209 G HA3 0.350 4.310 3.960 -0.000 0.000 0.286 209 G C -0.173 174.736 174.900 0.015 0.000 1.153 209 G CA -0.042 45.071 45.100 0.022 0.000 0.985 209 G HN 0.500 nan 8.290 nan 0.000 0.429 210 T N 2.689 117.251 114.554 0.014 0.000 2.888 210 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 210 T C -1.364 173.342 174.700 0.009 0.000 1.017 210 T CA -1.938 60.168 62.100 0.010 0.000 1.022 210 T CB 2.034 70.908 68.868 0.010 0.000 1.013 210 T HN 0.113 nan 8.240 nan 0.000 0.465 211 P HA -0.037 nan 4.420 nan 0.000 0.220 211 P C 0.183 177.485 177.300 0.003 0.000 1.144 211 P CA 1.129 64.231 63.100 0.004 0.000 0.800 211 P CB 0.052 31.754 31.700 0.004 0.000 0.772 212 D N -1.931 118.472 120.400 0.005 0.000 2.328 212 D HA 0.271 4.911 4.640 -0.000 0.000 0.226 212 D C 1.393 177.697 176.300 0.007 0.000 1.066 212 D CA 0.742 54.745 54.000 0.005 0.000 0.861 212 D CB 0.110 40.914 40.800 0.006 0.000 0.912 212 D HN 0.173 nan 8.370 nan 0.000 0.521 213 G N -0.838 107.967 108.800 0.009 0.000 2.013 213 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.076 213 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.076 213 G C -1.329 173.584 174.900 0.022 0.000 1.053 213 G CA -0.362 44.746 45.100 0.014 0.000 1.230 213 G HN 0.119 nan 8.290 nan 0.000 0.431 214 V N 2.183 122.115 119.914 0.028 0.000 2.663 214 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 214 V C -0.308 175.809 176.094 0.038 0.000 1.085 214 V CA -0.426 61.896 62.300 0.037 0.000 0.916 214 V CB 1.440 33.296 31.823 0.055 0.000 1.039 214 V HN 0.989 nan 8.190 nan 0.000 0.453 215 K N 1.804 122.222 120.400 0.029 0.000 2.185 215 K HA 0.724 5.044 4.320 -0.000 0.000 0.271 215 K C -0.461 176.160 176.600 0.034 0.000 1.013 215 K CA -0.406 55.898 56.287 0.028 0.000 0.943 215 K CB 1.374 33.885 32.500 0.018 0.000 0.998 215 K HN 0.427 nan 8.250 nan 0.000 0.468 216 T N 3.649 118.228 114.554 0.041 0.000 2.809 216 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 216 T C -0.277 174.444 174.700 0.035 0.000 1.015 216 T CA -0.791 61.341 62.100 0.052 0.000 0.954 216 T CB 0.332 69.257 68.868 0.095 0.000 0.950 216 T HN 0.392 nan 8.240 nan 0.000 0.450 217 I N 3.838 124.417 120.570 0.016 0.000 2.437 217 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 217 I C 0.151 176.271 176.117 0.005 0.000 0.984 217 I CA -0.867 60.435 61.300 0.004 0.000 1.214 217 I CB 1.322 39.315 38.000 -0.011 0.000 1.365 217 I HN 0.305 nan 8.210 nan 0.000 0.469 218 V N 4.602 124.520 119.914 0.007 0.000 3.141 218 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 218 V C 0.130 176.222 176.094 -0.002 0.000 1.157 218 V CA -1.036 61.272 62.300 0.013 0.000 1.041 218 V CB 2.229 34.074 31.823 0.037 0.000 1.071 218 V HN 0.894 nan 8.190 nan 0.000 0.441 219 K N 0.000 120.402 120.400 0.004 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 219 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543