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 2zse_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.596 176.600 -0.006 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 7 P HA 0.212 nan 4.420 nan 0.000 0.269 7 P C -0.804 176.483 177.300 -0.021 0.000 1.217 7 P CA -0.341 62.749 63.100 -0.016 0.000 0.783 7 P CB 1.350 33.038 31.700 -0.021 0.000 0.898 8 S N 0.119 115.803 115.700 -0.026 0.000 2.579 8 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 8 S C -2.358 172.183 174.600 -0.099 0.000 1.141 8 S CA -1.054 57.119 58.200 -0.045 0.000 0.843 8 S CB 1.859 65.072 63.200 0.021 0.000 1.122 8 S HN 0.396 nan 8.310 nan 0.000 0.468 9 P HA 0.216 nan 4.420 nan 0.000 0.251 9 P C -0.721 176.409 177.300 -0.283 0.000 1.223 9 P CA 0.291 63.197 63.100 -0.324 0.000 0.796 9 P CB -0.049 31.345 31.700 -0.510 0.000 1.068 10 Y N -0.625 119.681 120.300 0.011 0.000 2.528 10 Y HA 0.529 5.079 4.550 -0.000 0.000 0.335 10 Y C 0.214 176.130 175.900 0.027 0.000 1.093 10 Y CA -1.485 56.632 58.100 0.028 0.000 1.134 10 Y CB 1.674 40.141 38.460 0.012 0.000 1.253 10 Y HN -0.354 nan 8.280 nan 0.000 0.478 11 V N 2.708 122.767 119.914 0.242 0.000 2.612 11 V HA 0.448 4.567 4.120 -0.000 0.000 0.301 11 V C -0.891 175.232 176.094 0.049 0.000 1.059 11 V CA -0.592 61.752 62.300 0.073 0.000 0.886 11 V CB 1.396 33.236 31.823 0.028 0.000 1.007 11 V HN 0.802 nan 8.190 nan 0.000 0.426 12 E N 4.941 125.094 120.200 -0.077 0.000 2.345 12 E HA 0.523 4.873 4.350 -0.000 0.000 0.259 12 E C -1.442 175.043 176.600 -0.192 0.000 1.117 12 E CA -0.038 56.353 56.400 -0.014 0.000 0.913 12 E CB 1.643 31.331 29.700 -0.019 0.000 1.057 12 E HN 0.586 nan 8.360 nan 0.000 0.432 13 F N 0.236 120.234 119.950 0.080 0.000 2.615 13 F HA 0.116 4.642 4.527 -0.000 0.000 0.312 13 F C -0.321 175.533 175.800 0.089 0.000 1.119 13 F CA -1.134 56.945 58.000 0.133 0.000 0.979 13 F CB 1.542 40.703 39.000 0.268 0.000 1.266 13 F HN 0.261 nan 8.300 nan 0.000 0.444 14 D N 0.353 120.924 120.400 0.285 0.000 2.387 14 D HA 0.345 4.984 4.640 -0.000 0.000 0.255 14 D C 1.068 177.507 176.300 0.230 0.000 1.081 14 D CA -0.844 53.267 54.000 0.186 0.000 0.994 14 D CB 0.941 41.816 40.800 0.125 0.000 1.127 14 D HN 0.522 nan 8.370 nan 0.000 0.513 15 R N -0.157 120.440 120.500 0.163 0.000 2.139 15 R HA -0.183 4.156 4.340 -0.000 0.000 0.243 15 R C 2.104 178.532 176.300 0.213 0.000 1.145 15 R CA 1.528 57.736 56.100 0.181 0.000 0.976 15 R CB -0.091 30.283 30.300 0.124 0.000 0.866 15 R HN 0.558 nan 8.270 nan 0.000 0.449 16 R N 0.145 120.749 120.500 0.172 0.000 2.073 16 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 16 R C 2.122 178.528 176.300 0.177 0.000 1.134 16 R CA 2.217 58.405 56.100 0.148 0.000 0.952 16 R CB -0.081 30.285 30.300 0.111 0.000 0.850 16 R HN 0.429 nan 8.270 nan 0.000 0.433 17 Q N -0.862 119.079 119.800 0.234 0.000 2.172 17 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 17 Q C 1.850 178.062 176.000 0.353 0.000 0.964 17 Q CA 1.180 57.152 55.803 0.282 0.000 0.855 17 Q CB -0.240 28.691 28.738 0.321 0.000 0.918 17 Q HN 0.532 nan 8.270 nan 0.000 0.444 18 W N 3.139 124.552 121.300 0.190 0.000 2.409 18 W HA -0.153 4.507 4.660 -0.000 0.000 0.299 18 W C 1.877 178.402 176.519 0.009 0.000 1.203 18 W CA 1.700 59.057 57.345 0.020 0.000 1.298 18 W CB 0.051 29.465 29.460 -0.077 0.000 1.127 18 W HN 0.107 nan 8.180 nan 0.000 0.528 19 R N 0.899 121.509 120.500 0.185 0.000 2.096 19 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 19 R C 2.284 178.570 176.300 -0.024 0.000 1.127 19 R CA 1.865 58.013 56.100 0.080 0.000 0.968 19 R CB -1.471 28.908 30.300 0.131 0.000 0.861 19 R HN -0.014 nan 8.270 nan 0.000 0.440 20 A N 2.095 124.917 122.820 0.002 0.000 1.948 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 20 A C 2.066 179.604 177.584 -0.077 0.000 1.177 20 A CA 1.207 53.236 52.037 -0.013 0.000 0.636 20 A CB -0.429 18.587 19.000 0.027 0.000 0.815 20 A HN 0.262 nan 8.150 nan 0.000 0.449 21 L N -0.237 120.877 121.223 -0.183 0.000 2.633 21 L HA -0.036 4.304 4.340 -0.000 0.000 0.235 21 L C 2.230 178.957 176.870 -0.238 0.000 1.163 21 L CA 1.349 56.033 54.840 -0.261 0.000 0.859 21 L CB -1.479 40.280 42.059 -0.500 0.000 0.973 21 L HN 0.605 nan 8.230 nan 0.000 0.451 22 R N -0.377 120.022 120.500 -0.168 0.000 2.115 22 R HA -0.116 4.223 4.340 -0.000 0.000 0.230 22 R C 0.978 177.246 176.300 -0.054 0.000 1.111 22 R CA 0.493 56.537 56.100 -0.094 0.000 0.976 22 R CB 0.256 30.533 30.300 -0.038 0.000 0.870 22 R HN 0.082 nan 8.270 nan 0.000 0.445 23 M N -0.965 118.605 119.600 -0.049 0.000 7.319 23 M HA -0.281 4.198 4.480 -0.000 0.000 0.235 23 M C 0.601 176.885 176.300 -0.027 0.000 0.480 23 M CA 1.924 57.205 55.300 -0.031 0.000 1.311 23 M CB -2.064 30.521 32.600 -0.026 0.000 0.421 23 M HN 0.192 nan 8.290 nan 0.000 0.637 24 S N 1.293 116.975 115.700 -0.030 0.000 2.738 24 S HA 0.325 4.794 4.470 -0.000 0.000 0.227 24 S C -0.479 174.082 174.600 -0.066 0.000 1.311 24 S CA -0.051 58.124 58.200 -0.043 0.000 1.249 24 S CB -0.457 62.717 63.200 -0.045 0.000 1.030 24 S HN 0.479 nan 8.310 nan 0.000 0.512 25 T N 4.610 119.133 114.554 -0.051 0.000 2.794 25 T HA 0.363 4.712 4.350 -0.000 0.000 0.296 25 T C -2.547 172.103 174.700 -0.085 0.000 0.949 25 T CA -0.982 61.074 62.100 -0.075 0.000 1.101 25 T CB 1.036 69.912 68.868 0.013 0.000 0.905 25 T HN 0.308 nan 8.240 nan 0.000 0.516 26 P HA 0.268 nan 4.420 nan 0.000 0.275 26 P C -0.871 176.388 177.300 -0.069 0.000 1.228 26 P CA -0.810 62.218 63.100 -0.120 0.000 0.786 26 P CB 0.444 32.035 31.700 -0.181 0.000 0.927 27 L N 2.566 123.766 121.223 -0.037 0.000 2.272 27 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 27 L C 0.048 176.909 176.870 -0.016 0.000 1.045 27 L CA -0.494 54.342 54.840 -0.008 0.000 0.842 27 L CB -0.240 41.820 42.059 0.002 0.000 1.224 27 L HN 0.405 nan 8.230 nan 0.000 0.430 28 A N 5.697 128.513 122.820 -0.007 0.000 3.282 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.287 28 A C -0.628 176.957 177.584 0.001 0.000 1.366 28 A CA -0.254 51.779 52.037 -0.006 0.000 1.069 28 A CB -0.596 18.404 19.000 0.001 0.000 1.109 28 A HN 0.624 nan 8.150 nan 0.000 0.638 29 L N 0.303 121.522 121.223 -0.005 0.000 2.493 29 L HA 0.561 4.901 4.340 -0.000 0.000 0.265 29 L C 0.205 177.063 176.870 -0.020 0.000 0.954 29 L CA 0.137 54.969 54.840 -0.013 0.000 0.844 29 L CB 2.186 44.236 42.059 -0.015 0.000 1.302 29 L HN 0.373 nan 8.230 nan 0.000 0.405 30 T N -0.695 113.845 114.554 -0.024 0.000 2.884 30 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 30 T C 0.756 175.437 174.700 -0.032 0.000 0.976 30 T CA -0.345 61.739 62.100 -0.026 0.000 0.956 30 T CB 1.061 69.915 68.868 -0.025 0.000 1.113 30 T HN 0.673 nan 8.240 nan 0.000 0.554 31 E N -0.130 120.051 120.200 -0.031 0.000 2.072 31 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 31 E C 2.090 178.666 176.600 -0.040 0.000 0.985 31 E CA 0.783 57.161 56.400 -0.037 0.000 0.801 31 E CB -0.020 29.660 29.700 -0.033 0.000 0.750 31 E HN 0.705 nan 8.360 nan 0.000 0.452 32 E N 1.096 121.275 120.200 -0.035 0.000 2.038 32 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 32 E C 1.875 178.452 176.600 -0.038 0.000 1.000 32 E CA 1.280 57.659 56.400 -0.035 0.000 0.803 32 E CB 0.076 29.758 29.700 -0.030 0.000 0.750 32 E HN 0.322 nan 8.360 nan 0.000 0.448 33 E N 0.454 120.632 120.200 -0.036 0.000 2.038 33 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 33 E C 2.246 178.818 176.600 -0.047 0.000 1.000 33 E CA 0.986 57.364 56.400 -0.037 0.000 0.803 33 E CB -0.276 29.405 29.700 -0.032 0.000 0.750 33 E HN 0.124 nan 8.360 nan 0.000 0.448 34 L N 1.219 122.410 121.223 -0.055 0.000 2.043 34 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 34 L C 2.268 179.093 176.870 -0.076 0.000 1.075 34 L CA 1.489 56.284 54.840 -0.074 0.000 0.752 34 L CB -0.533 41.478 42.059 -0.079 0.000 0.891 34 L HN -0.040 nan 8.230 nan 0.000 0.432 35 V N 0.212 120.087 119.914 -0.065 0.000 2.287 35 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 35 V C 2.491 178.547 176.094 -0.063 0.000 1.053 35 V CA 1.860 64.121 62.300 -0.066 0.000 1.027 35 V CB -1.551 30.238 31.823 -0.057 0.000 0.646 35 V HN 0.658 nan 8.190 nan 0.000 0.447 36 G N -1.225 107.543 108.800 -0.053 0.000 2.708 36 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.210 36 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.210 36 G C 1.284 176.155 174.900 -0.048 0.000 1.141 36 G CA 0.478 45.550 45.100 -0.047 0.000 0.788 36 G HN 0.512 nan 8.290 nan 0.000 0.531 37 L N -1.431 119.757 121.223 -0.058 0.000 2.685 37 L HA 0.308 4.648 4.340 -0.000 0.000 0.235 37 L C 1.491 178.318 176.870 -0.072 0.000 1.070 37 L CA -0.442 54.363 54.840 -0.059 0.000 0.888 37 L CB 0.136 42.156 42.059 -0.066 0.000 1.203 37 L HN 0.017 nan 8.230 nan 0.000 0.499 38 R N 1.572 122.020 120.500 -0.086 0.000 2.570 38 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 38 R C 0.040 176.281 176.300 -0.098 0.000 1.039 38 R CA 0.232 56.271 56.100 -0.102 0.000 1.065 38 R CB 0.711 30.943 30.300 -0.112 0.000 0.964 38 R HN 0.082 nan 8.270 nan 0.000 0.428 39 G N 3.086 111.822 108.800 -0.106 0.000 2.437 39 G HA2 0.283 4.243 3.960 -0.000 0.000 0.319 39 G HA3 0.283 4.243 3.960 -0.000 0.000 0.319 39 G C -0.898 173.921 174.900 -0.135 0.000 1.158 39 G CA -0.882 44.155 45.100 -0.104 0.000 0.899 39 G HN 0.549 nan 8.290 nan 0.000 0.502 40 L N 1.420 122.566 121.223 -0.128 0.000 2.660 40 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 40 L C 1.491 178.257 176.870 -0.174 0.000 1.194 40 L CA 2.228 56.981 54.840 -0.145 0.000 0.945 40 L CB 0.250 42.225 42.059 -0.140 0.000 1.212 40 L HN 1.260 nan 8.230 nan 0.000 0.490 41 G N 2.535 111.199 108.800 -0.225 0.000 2.284 41 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 41 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 41 G C 0.238 174.764 174.900 -0.624 0.000 1.009 41 G CA -0.127 44.773 45.100 -0.334 0.000 0.625 41 G HN 0.541 nan 8.290 nan 0.000 0.501 42 E N 1.123 121.037 120.200 -0.476 0.000 2.360 42 E HA 0.309 4.659 4.350 -0.000 0.000 0.269 42 E C 0.785 177.135 176.600 -0.416 0.000 1.022 42 E CA -0.037 56.059 56.400 -0.508 0.000 0.887 42 E CB 0.825 30.365 29.700 -0.267 0.000 0.990 42 E HN 0.461 nan 8.360 nan 0.000 0.426 43 Q N 1.521 121.079 119.800 -0.403 0.000 2.247 43 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 43 Q C 0.754 176.677 176.000 -0.128 0.000 0.872 43 Q CA -0.399 55.266 55.803 -0.230 0.000 0.951 43 Q CB 0.323 28.957 28.738 -0.175 0.000 1.099 43 Q HN 0.578 nan 8.270 nan 0.000 0.501 44 I N 3.661 124.156 120.570 -0.125 0.000 2.828 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.292 44 I C -0.386 175.680 176.117 -0.085 0.000 1.206 44 I CA 0.322 61.569 61.300 -0.088 0.000 1.420 44 I CB 0.287 38.214 38.000 -0.122 0.000 1.368 44 I HN 0.108 nan 8.210 nan 0.000 0.556 45 D N 5.811 126.180 120.400 -0.052 0.000 2.525 45 D HA 0.230 4.869 4.640 -0.000 0.000 0.249 45 D C 0.834 177.113 176.300 -0.035 0.000 1.072 45 D CA -0.745 53.229 54.000 -0.044 0.000 1.067 45 D CB 0.844 41.629 40.800 -0.025 0.000 1.282 45 D HN 0.385 nan 8.370 nan 0.000 0.587 46 L N -0.569 120.638 121.223 -0.026 0.000 2.131 46 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 46 L C 2.124 179.003 176.870 0.016 0.000 1.092 46 L CA 0.694 55.525 54.840 -0.014 0.000 0.759 46 L CB -0.407 41.645 42.059 -0.013 0.000 0.903 46 L HN 0.401 nan 8.230 nan 0.000 0.435 47 L N 0.358 121.595 121.223 0.023 0.000 1.989 47 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 47 L C 2.444 179.362 176.870 0.080 0.000 1.071 47 L CA 1.923 56.791 54.840 0.046 0.000 0.749 47 L CB -0.582 41.502 42.059 0.041 0.000 0.890 47 L HN 0.227 nan 8.230 nan 0.000 0.431 48 E N -1.158 119.092 120.200 0.083 0.000 2.160 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 48 E C 2.016 178.751 176.600 0.225 0.000 0.991 48 E CA 1.371 57.858 56.400 0.145 0.000 0.810 48 E CB 0.031 29.811 29.700 0.133 0.000 0.742 48 E HN 0.432 nan 8.360 nan 0.000 0.466 49 V N 1.019 121.006 119.914 0.122 0.000 2.626 49 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 49 V C 1.764 177.974 176.094 0.192 0.000 1.067 49 V CA 1.985 64.359 62.300 0.123 0.000 1.081 49 V CB -0.391 31.415 31.823 -0.028 0.000 0.686 49 V HN 0.278 nan 8.190 nan 0.000 0.468 50 E N -0.161 120.124 120.200 0.140 0.000 2.140 50 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 50 E C 2.107 178.797 176.600 0.151 0.000 0.973 50 E CA 0.789 57.262 56.400 0.123 0.000 0.829 50 E CB -0.031 29.715 29.700 0.076 0.000 0.781 50 E HN 0.654 nan 8.360 nan 0.000 0.466 51 E N 0.413 120.716 120.200 0.172 0.000 2.230 51 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 51 E C 1.756 178.557 176.600 0.335 0.000 0.987 51 E CA 0.662 57.183 56.400 0.202 0.000 0.841 51 E CB 0.602 30.404 29.700 0.170 0.000 0.783 51 E HN 0.070 nan 8.360 nan 0.000 0.481 52 V N -0.551 119.565 119.914 0.336 0.000 2.854 52 V HA -0.061 4.058 4.120 -0.000 0.000 0.236 52 V C 1.399 177.672 176.094 0.298 0.000 1.157 52 V CA 0.544 63.038 62.300 0.323 0.000 1.187 52 V CB -0.282 31.588 31.823 0.079 0.000 0.949 52 V HN 0.118 nan 8.190 nan 0.000 0.488 53 Y N 0.393 120.815 120.300 0.204 0.000 2.457 53 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 53 Y C 2.160 178.167 175.900 0.177 0.000 1.125 53 Y CA 0.880 59.084 58.100 0.174 0.000 1.254 53 Y CB -0.310 38.214 38.460 0.106 0.000 1.012 53 Y HN 0.136 nan 8.280 nan 0.000 0.555 54 L N -0.256 121.140 121.223 0.288 0.000 2.044 54 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 54 L C -0.453 176.492 176.870 0.124 0.000 1.075 54 L CA 0.925 55.881 54.840 0.194 0.000 0.747 54 L CB -1.608 40.532 42.059 0.136 0.000 0.903 54 L HN 0.122 nan 8.230 nan 0.000 0.435 55 P HA -0.187 nan 4.420 nan 0.000 0.217 55 P C 1.738 178.986 177.300 -0.087 0.000 1.150 55 P CA 1.041 64.012 63.100 -0.214 0.000 0.832 55 P CB 0.065 31.301 31.700 -0.773 0.000 0.787 56 L N 0.075 121.425 121.223 0.211 0.000 2.012 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 56 L C 2.190 179.072 176.870 0.020 0.000 1.073 56 L CA 2.244 57.225 54.840 0.235 0.000 0.748 56 L CB -1.632 40.556 42.059 0.215 0.000 0.891 56 L HN -0.109 nan 8.230 nan 0.000 0.431 57 A N -0.525 122.328 122.820 0.054 0.000 1.972 57 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 57 A C 2.527 180.017 177.584 -0.156 0.000 1.169 57 A CA 1.730 53.746 52.037 -0.035 0.000 0.635 57 A CB -0.635 18.472 19.000 0.177 0.000 0.810 57 A HN 0.550 nan 8.150 nan 0.000 0.446 58 R N -0.781 119.729 120.500 0.016 0.000 2.061 58 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 58 R C 2.110 178.367 176.300 -0.072 0.000 1.140 58 R CA 1.710 57.839 56.100 0.049 0.000 0.940 58 R CB -0.527 29.810 30.300 0.061 0.000 0.839 58 R HN 0.412 nan 8.270 nan 0.000 0.429 59 L N 1.466 122.630 121.223 -0.097 0.000 2.051 59 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 59 L C 2.033 178.796 176.870 -0.177 0.000 1.076 59 L CA 1.788 56.575 54.840 -0.089 0.000 0.758 59 L CB -0.509 41.541 42.059 -0.015 0.000 0.890 59 L HN 0.338 nan 8.230 nan 0.000 0.433 60 I N -1.204 119.172 120.570 -0.323 0.000 2.226 60 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 60 I C 2.521 178.320 176.117 -0.531 0.000 1.100 60 I CA 1.629 62.635 61.300 -0.491 0.000 1.374 60 I CB -0.496 37.176 38.000 -0.546 0.000 1.057 60 I HN 0.473 nan 8.210 nan 0.000 0.413 61 H N 1.096 119.783 119.070 -0.638 0.000 2.421 61 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 61 H C 2.107 177.196 175.328 -0.397 0.000 1.087 61 H CA 1.531 57.159 56.048 -0.699 0.000 1.330 61 H CB 0.035 29.199 29.762 -0.996 0.000 1.388 61 H HN 0.217 nan 8.280 nan 0.000 0.526 62 L N -0.299 120.769 121.223 -0.258 0.000 2.044 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 62 L C 2.467 179.219 176.870 -0.197 0.000 1.075 62 L CA 1.017 55.752 54.840 -0.175 0.000 0.747 62 L CB -0.344 41.686 42.059 -0.048 0.000 0.903 62 L HN 0.345 nan 8.230 nan 0.000 0.435 63 Q N -0.370 119.329 119.800 -0.167 0.000 2.167 63 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 63 Q C 2.330 178.243 176.000 -0.146 0.000 0.970 63 Q CA 1.122 56.900 55.803 -0.042 0.000 0.855 63 Q CB -0.400 28.433 28.738 0.159 0.000 0.911 63 Q HN 0.380 nan 8.270 nan 0.000 0.438 64 V N 0.954 120.526 119.914 -0.570 0.000 2.626 64 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 64 V C 2.234 178.136 176.094 -0.319 0.000 1.067 64 V CA 1.609 63.472 62.300 -0.729 0.000 1.081 64 V CB -0.891 30.356 31.823 -0.961 0.000 0.686 64 V HN 0.295 nan 8.190 nan 0.000 0.468 65 A N 0.017 122.646 122.820 -0.318 0.000 1.843 65 A HA 0.089 4.409 4.320 -0.000 0.000 0.213 65 A C 2.445 179.986 177.584 -0.071 0.000 1.202 65 A CA 1.566 53.481 52.037 -0.203 0.000 0.607 65 A CB -0.908 17.947 19.000 -0.243 0.000 0.847 65 A HN 0.491 nan 8.150 nan 0.000 0.445 66 A N 0.239 123.030 122.820 -0.047 0.000 1.849 66 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 66 A C 2.209 179.838 177.584 0.074 0.000 1.202 66 A CA 2.345 54.392 52.037 0.018 0.000 0.629 66 A CB -0.703 18.316 19.000 0.032 0.000 0.834 66 A HN 0.541 nan 8.150 nan 0.000 0.447 67 R N -0.954 119.630 120.500 0.140 0.000 2.261 67 R HA -0.220 4.119 4.340 -0.000 0.000 0.236 67 R C 2.059 178.520 176.300 0.268 0.000 1.141 67 R CA 1.740 57.981 56.100 0.235 0.000 1.001 67 R CB -0.249 30.299 30.300 0.413 0.000 0.866 67 R HN 0.551 nan 8.270 nan 0.000 0.468 68 Q N 0.055 119.961 119.800 0.176 0.000 2.230 68 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 68 Q C 1.543 177.645 176.000 0.170 0.000 0.963 68 Q CA 1.253 57.160 55.803 0.174 0.000 0.866 68 Q CB 0.076 28.851 28.738 0.061 0.000 0.931 68 Q HN 0.215 nan 8.270 nan 0.000 0.452 69 R N -0.089 120.476 120.500 0.110 0.000 2.070 69 R HA -0.066 4.273 4.340 -0.000 0.000 0.233 69 R C 2.279 178.620 176.300 0.068 0.000 1.137 69 R CA 1.159 57.304 56.100 0.075 0.000 0.945 69 R CB -1.206 29.119 30.300 0.042 0.000 0.845 69 R HN 0.351 nan 8.270 nan 0.000 0.430 70 L N -0.270 120.975 121.223 0.037 0.000 2.103 70 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 70 L C 2.322 179.092 176.870 -0.166 0.000 1.080 70 L CA 1.542 56.329 54.840 -0.089 0.000 0.764 70 L CB -0.509 41.451 42.059 -0.165 0.000 0.890 70 L HN 0.065 nan 8.230 nan 0.000 0.435 71 F N -0.707 119.263 119.950 0.033 0.000 2.367 71 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 71 F C 2.445 178.266 175.800 0.036 0.000 1.094 71 F CA 0.779 58.799 58.000 0.034 0.000 1.409 71 F CB -0.437 38.584 39.000 0.036 0.000 1.064 71 F HN -0.024 nan 8.300 nan 0.000 0.528 72 A N 0.062 122.991 122.820 0.182 0.000 1.872 72 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 72 A C 2.421 180.057 177.584 0.087 0.000 1.187 72 A CA 1.433 53.542 52.037 0.119 0.000 0.614 72 A CB -1.236 17.817 19.000 0.090 0.000 0.826 72 A HN 0.254 nan 8.150 nan 0.000 0.442 73 A N -0.829 122.027 122.820 0.060 0.000 1.883 73 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 73 A C 2.267 179.901 177.584 0.084 0.000 1.186 73 A CA 2.406 54.474 52.037 0.051 0.000 0.624 73 A CB -1.397 17.609 19.000 0.009 0.000 0.822 73 A HN 0.413 nan 8.150 nan 0.000 0.444 74 T N -0.051 114.536 114.554 0.055 0.000 2.962 74 T HA 0.081 4.431 4.350 -0.000 0.000 0.270 74 T C 2.027 176.832 174.700 0.174 0.000 1.088 74 T CA 1.234 63.398 62.100 0.106 0.000 1.127 74 T CB -0.271 68.606 68.868 0.014 0.000 0.883 74 T HN 0.595 nan 8.240 nan 0.000 0.493 75 A N 1.182 124.080 122.820 0.131 0.000 1.930 75 A HA -0.000 4.319 4.320 -0.000 0.000 0.215 75 A C 2.179 179.812 177.584 0.082 0.000 1.176 75 A CA 1.440 53.541 52.037 0.106 0.000 0.632 75 A CB -0.415 18.643 19.000 0.097 0.000 0.819 75 A HN 0.569 nan 8.150 nan 0.000 0.445 76 E N -0.804 119.451 120.200 0.092 0.000 2.017 76 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 76 E C 1.814 178.458 176.600 0.074 0.000 0.997 76 E CA 1.521 57.964 56.400 0.072 0.000 0.804 76 E CB -0.376 29.370 29.700 0.077 0.000 0.757 76 E HN 0.513 nan 8.360 nan 0.000 0.448 77 F N 1.615 121.565 119.950 0.001 0.000 2.087 77 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 77 F C 1.824 177.623 175.800 -0.001 0.000 1.100 77 F CA 1.620 59.618 58.000 -0.003 0.000 1.226 77 F CB -0.317 38.677 39.000 -0.010 0.000 0.983 77 F HN 0.052 nan 8.300 nan 0.000 0.479 78 L N 0.223 121.333 121.223 -0.188 0.000 2.622 78 L HA 0.065 4.404 4.340 -0.000 0.000 0.233 78 L C 1.949 178.699 176.870 -0.200 0.000 1.156 78 L CA 0.756 55.434 54.840 -0.269 0.000 0.866 78 L CB -1.290 40.758 42.059 -0.018 0.000 0.980 78 L HN 0.569 nan 8.230 nan 0.000 0.448 79 G N 0.118 108.828 108.800 -0.150 0.000 2.175 79 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 79 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 79 G C 0.242 175.111 174.900 -0.052 0.000 0.979 79 G CA 0.201 45.242 45.100 -0.098 0.000 0.663 79 G HN 0.465 nan 8.290 nan 0.000 0.533 80 E N 1.385 121.566 120.200 -0.032 0.000 2.404 80 E HA 0.269 4.619 4.350 -0.000 0.000 0.261 80 E C -1.576 175.025 176.600 0.001 0.000 1.074 80 E CA -1.049 55.346 56.400 -0.008 0.000 0.917 80 E CB 0.633 30.342 29.700 0.015 0.000 0.965 80 E HN 0.271 nan 8.360 nan 0.000 0.433 81 P HA -0.061 nan 4.420 nan 0.000 0.269 81 P C -0.979 176.329 177.300 0.014 0.000 1.209 81 P CA -0.032 63.071 63.100 0.005 0.000 0.776 81 P CB 0.563 32.265 31.700 0.003 0.000 0.876 82 Q N 1.697 121.506 119.800 0.015 0.000 2.324 82 Q HA 0.088 4.428 4.340 -0.000 0.000 0.257 82 Q C 0.344 176.357 176.000 0.021 0.000 1.080 82 Q CA -0.018 55.799 55.803 0.023 0.000 0.907 82 Q CB -0.055 28.696 28.738 0.021 0.000 1.274 82 Q HN 0.409 nan 8.270 nan 0.000 0.434 83 Q N 2.392 122.209 119.800 0.028 0.000 3.211 83 Q HA -0.277 4.063 4.340 -0.000 0.000 0.364 83 Q C -0.427 175.579 176.000 0.009 0.000 1.317 83 Q CA 0.680 56.496 55.803 0.021 0.000 0.823 83 Q CB 0.121 28.878 28.738 0.032 0.000 1.323 83 Q HN 0.589 nan 8.270 nan 0.000 0.586 84 N N 6.110 124.810 118.700 -0.000 0.000 2.475 84 N HA 0.132 4.872 4.740 -0.000 0.000 0.267 84 N C -1.794 173.712 175.510 -0.007 0.000 1.169 84 N CA -0.996 52.050 53.050 -0.006 0.000 0.947 84 N CB 0.834 39.311 38.487 -0.017 0.000 1.061 84 N HN 0.394 nan 8.380 nan 0.000 0.466 85 P HA -0.120 nan 4.420 nan 0.000 0.216 85 P C -0.069 177.233 177.300 0.004 0.000 1.150 85 P CA 1.346 64.448 63.100 0.002 0.000 0.837 85 P CB 0.240 31.945 31.700 0.009 0.000 0.786 86 D N -0.947 119.452 120.400 -0.000 0.000 2.348 86 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 86 D C 0.717 177.007 176.300 -0.016 0.000 0.970 86 D CA 0.803 54.805 54.000 0.002 0.000 0.889 86 D CB -0.058 40.738 40.800 -0.006 0.000 0.912 86 D HN 0.055 nan 8.370 nan 0.000 0.524 87 R N 0.741 121.222 120.500 -0.031 0.000 2.585 87 R HA 0.305 4.645 4.340 -0.000 0.000 0.278 87 R C -2.669 173.611 176.300 -0.033 0.000 1.663 87 R CA -1.443 54.629 56.100 -0.047 0.000 1.592 87 R CB 1.028 31.271 30.300 -0.096 0.000 1.200 87 R HN 0.107 nan 8.270 nan 0.000 0.611 88 P HA 0.120 nan 4.420 nan 0.000 0.277 88 P C -0.084 177.169 177.300 -0.078 0.000 1.276 88 P CA -0.524 62.552 63.100 -0.039 0.000 0.788 88 P CB 0.758 32.443 31.700 -0.025 0.000 1.114 89 V N 2.558 122.379 119.914 -0.155 0.000 2.427 89 V HA 0.148 4.268 4.120 -0.000 0.000 0.268 89 V C -1.992 173.990 176.094 -0.186 0.000 1.046 89 V CA -1.357 60.765 62.300 -0.295 0.000 0.970 89 V CB 0.142 31.509 31.823 -0.761 0.000 1.001 89 V HN 0.548 nan 8.190 nan 0.000 0.476 90 P HA -0.066 nan 4.420 nan 0.000 0.260 90 P C -0.589 176.731 177.300 0.032 0.000 1.172 90 P CA 0.250 63.342 63.100 -0.012 0.000 0.760 90 P CB 0.085 31.773 31.700 -0.020 0.000 0.773 91 F N 5.218 125.133 119.950 -0.058 0.000 2.420 91 F HA 0.277 4.804 4.527 -0.001 0.000 0.352 91 F C 0.039 175.847 175.800 0.013 0.000 1.108 91 F CA -0.385 57.602 58.000 -0.021 0.000 1.162 91 F CB 0.343 39.320 39.000 -0.038 0.000 1.118 91 F HN 0.130 nan 8.300 nan 0.000 0.510 92 I N 8.197 128.645 120.570 -0.204 0.000 2.321 92 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 92 I C -0.200 175.802 176.117 -0.191 0.000 0.998 92 I CA -0.578 60.671 61.300 -0.085 0.000 1.227 92 I CB 0.963 39.001 38.000 0.063 0.000 1.368 92 I HN 0.478 nan 8.210 nan 0.000 0.466 93 I N 5.055 125.545 120.570 -0.132 0.000 2.362 93 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 93 I C 0.663 176.500 176.117 -0.466 0.000 0.994 93 I CA -0.482 60.723 61.300 -0.158 0.000 1.158 93 I CB 2.080 40.117 38.000 0.061 0.000 1.315 93 I HN 0.631 nan 8.210 nan 0.000 0.451 94 G N 5.439 113.728 108.800 -0.852 0.000 2.348 94 G HA2 0.573 4.533 3.960 -0.000 0.000 0.312 94 G HA3 0.573 4.533 3.960 -0.000 0.000 0.312 94 G C -0.856 173.838 174.900 -0.343 0.000 1.126 94 G CA -0.306 44.140 45.100 -1.090 0.000 0.865 94 G HN 0.348 nan 8.290 nan 0.000 0.474 95 V N 1.615 121.419 119.914 -0.185 0.000 2.407 95 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 95 V C 0.315 176.378 176.094 -0.052 0.000 1.018 95 V CA -0.519 61.745 62.300 -0.061 0.000 0.842 95 V CB 0.838 32.651 31.823 -0.016 0.000 0.996 95 V HN 1.123 nan 8.190 nan 0.000 0.426 96 A N 3.557 126.336 122.820 -0.068 0.000 2.387 96 A HA 1.098 5.418 4.320 -0.000 0.000 0.303 96 A C 0.122 177.475 177.584 -0.386 0.000 1.145 96 A CA -0.205 51.752 52.037 -0.134 0.000 0.801 96 A CB 2.091 21.074 19.000 -0.027 0.000 1.342 96 A HN 1.798 nan 8.150 nan 0.000 0.440 97 G N -1.097 107.443 108.800 -0.433 0.000 2.361 97 G HA2 0.519 4.478 3.960 -0.000 0.000 0.305 97 G HA3 0.519 4.478 3.960 -0.000 0.000 0.305 97 G C -0.248 174.527 174.900 -0.208 0.000 1.367 97 G CA 0.131 44.893 45.100 -0.564 0.000 0.951 97 G HN 1.664 nan 8.290 nan 0.000 0.615 98 S N -1.583 114.050 115.700 -0.112 0.000 2.596 98 S HA 0.475 4.945 4.470 -0.000 0.000 0.260 98 S C 0.958 175.626 174.600 0.113 0.000 1.336 98 S CA -0.036 58.180 58.200 0.027 0.000 0.993 98 S CB 0.842 64.112 63.200 0.116 0.000 0.923 98 S HN 1.338 nan 8.310 nan 0.000 0.567 99 V N 3.094 123.110 119.914 0.171 0.000 2.740 99 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 99 V C 1.219 177.534 176.094 0.369 0.000 1.054 99 V CA 0.929 63.386 62.300 0.262 0.000 1.106 99 V CB 0.097 32.098 31.823 0.298 0.000 0.957 99 V HN 1.626 nan 8.190 nan 0.000 0.486 100 A N 3.746 126.775 122.820 0.349 0.000 2.887 100 A HA -0.142 4.178 4.320 -0.000 0.000 0.257 100 A C 1.047 178.888 177.584 0.429 0.000 1.372 100 A CA 0.907 53.171 52.037 0.379 0.000 0.879 100 A CB -1.820 17.484 19.000 0.506 0.000 1.082 100 A HN 1.236 nan 8.150 nan 0.000 0.703 101 V N -1.012 119.109 119.914 0.346 0.000 3.621 101 V HA 0.469 4.588 4.120 -0.000 0.000 0.285 101 V C 1.811 178.068 176.094 0.271 0.000 1.346 101 V CA 1.939 64.491 62.300 0.420 0.000 1.104 101 V CB -0.017 31.969 31.823 0.271 0.000 0.913 101 V HN 2.405 nan 8.190 nan 0.000 0.432 102 G N 1.342 110.243 108.800 0.167 0.000 2.157 102 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 102 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 102 G C 0.981 175.928 174.900 0.079 0.000 0.979 102 G CA 0.669 45.819 45.100 0.082 0.000 0.650 102 G HN 0.647 nan 8.290 nan 0.000 0.529 103 K N 0.169 120.617 120.400 0.080 0.000 2.281 103 K HA 0.050 4.369 4.320 -0.000 0.000 0.203 103 K C 2.126 178.761 176.600 0.059 0.000 1.046 103 K CA 1.857 58.178 56.287 0.056 0.000 0.938 103 K CB -0.251 32.255 32.500 0.010 0.000 0.737 103 K HN 0.260 nan 8.250 nan 0.000 0.458 104 S N 0.750 116.483 115.700 0.055 0.000 2.395 104 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 104 S C 1.799 176.420 174.600 0.036 0.000 1.027 104 S CA 1.400 59.629 58.200 0.047 0.000 0.965 104 S CB -0.174 63.051 63.200 0.041 0.000 0.812 104 S HN 0.453 nan 8.310 nan 0.000 0.482 105 T N 1.913 116.481 114.554 0.023 0.000 2.737 105 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 105 T C 2.070 176.789 174.700 0.031 0.000 1.038 105 T CA 1.665 63.763 62.100 -0.004 0.000 1.144 105 T CB -0.708 68.139 68.868 -0.034 0.000 0.866 105 T HN 0.378 nan 8.240 nan 0.000 0.434 106 T N 2.080 116.696 114.554 0.103 0.000 2.665 106 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 106 T C 2.330 177.151 174.700 0.202 0.000 1.035 106 T CA 1.441 63.685 62.100 0.241 0.000 1.151 106 T CB -0.614 68.385 68.868 0.217 0.000 0.862 106 T HN 0.448 nan 8.240 nan 0.000 0.438 107 A N 1.492 124.382 122.820 0.116 0.000 1.877 107 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 107 A C 2.381 180.012 177.584 0.078 0.000 1.186 107 A CA 1.550 53.642 52.037 0.093 0.000 0.620 107 A CB -0.531 18.508 19.000 0.065 0.000 0.822 107 A HN 0.418 nan 8.150 nan 0.000 0.443 108 R N -0.701 119.829 120.500 0.050 0.000 2.083 108 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 108 R C 2.087 178.396 176.300 0.015 0.000 1.137 108 R CA 1.545 57.661 56.100 0.026 0.000 0.951 108 R CB -0.647 29.655 30.300 0.002 0.000 0.851 108 R HN 0.401 nan 8.270 nan 0.000 0.434 109 V N 1.493 121.398 119.914 -0.015 0.000 2.287 109 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 109 V C 2.261 178.380 176.094 0.042 0.000 1.053 109 V CA 1.667 63.922 62.300 -0.075 0.000 1.027 109 V CB -0.544 31.075 31.823 -0.340 0.000 0.646 109 V HN 0.256 nan 8.190 nan 0.000 0.447 110 L N 0.150 121.462 121.223 0.150 0.000 2.013 110 L HA -0.255 4.084 4.340 -0.000 0.000 0.212 110 L C 2.534 179.470 176.870 0.109 0.000 1.073 110 L CA 2.466 57.415 54.840 0.181 0.000 0.753 110 L CB -0.914 41.250 42.059 0.175 0.000 0.890 110 L HN 0.471 nan 8.230 nan 0.000 0.432 111 Q N -0.947 118.903 119.800 0.084 0.000 2.096 111 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 111 Q C 2.111 178.154 176.000 0.071 0.000 0.982 111 Q CA 1.967 57.813 55.803 0.070 0.000 0.850 111 Q CB -0.218 28.556 28.738 0.060 0.000 0.901 111 Q HN 0.649 nan 8.270 nan 0.000 0.422 112 A N 1.070 123.924 122.820 0.057 0.000 1.865 112 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 112 A C 2.107 179.741 177.584 0.083 0.000 1.191 112 A CA 1.527 53.594 52.037 0.050 0.000 0.623 112 A CB -0.902 18.109 19.000 0.018 0.000 0.826 112 A HN 0.456 nan 8.150 nan 0.000 0.444 113 L N -0.568 120.716 121.223 0.101 0.000 1.970 113 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 113 L C 2.646 179.645 176.870 0.214 0.000 1.071 113 L CA 1.570 56.504 54.840 0.155 0.000 0.751 113 L CB -0.824 41.344 42.059 0.182 0.000 0.889 113 L HN 0.382 nan 8.230 nan 0.000 0.432 114 L N -0.227 121.096 121.223 0.166 0.000 2.127 114 L HA -0.217 4.122 4.340 -0.000 0.000 0.211 114 L C 2.813 179.801 176.870 0.195 0.000 1.089 114 L CA 1.123 56.050 54.840 0.146 0.000 0.757 114 L CB -0.840 41.236 42.059 0.028 0.000 0.899 114 L HN 0.299 nan 8.230 nan 0.000 0.434 115 A N -0.123 122.794 122.820 0.160 0.000 2.067 115 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 115 A C 1.866 179.593 177.584 0.238 0.000 1.158 115 A CA 0.931 53.066 52.037 0.163 0.000 0.661 115 A CB -0.307 18.753 19.000 0.101 0.000 0.801 115 A HN 0.339 nan 8.150 nan 0.000 0.452 116 R N -0.880 119.765 120.500 0.242 0.000 3.534 116 R HA 0.096 4.436 4.340 -0.000 0.000 0.312 116 R C -0.995 175.469 176.300 0.274 0.000 1.419 116 R CA -0.364 55.892 56.100 0.260 0.000 1.262 116 R CB 0.075 30.460 30.300 0.141 0.000 1.437 116 R HN 0.627 nan 8.270 nan 0.000 0.627 117 W N 1.648 123.008 121.300 0.100 0.000 2.429 117 W HA 0.090 4.750 4.660 -0.001 0.000 0.314 117 W C 0.079 176.547 176.519 -0.084 0.000 1.062 117 W CA -0.532 56.807 57.345 -0.010 0.000 1.211 117 W CB 1.148 30.596 29.460 -0.020 0.000 1.305 117 W HN 0.299 nan 8.180 nan 0.000 0.476 118 D N 2.179 122.380 120.400 -0.332 0.000 4.769 118 D HA -0.343 4.297 4.640 -0.000 0.000 0.434 118 D C 1.236 177.304 176.300 -0.387 0.000 1.471 118 D CA 2.574 56.399 54.000 -0.293 0.000 1.222 118 D CB -0.600 40.128 40.800 -0.120 0.000 0.703 118 D HN 0.538 nan 8.370 nan 0.000 0.751 119 H N -0.283 118.674 119.070 -0.188 0.000 2.547 119 H HA 0.089 4.645 4.556 -0.000 0.000 0.274 119 H C -0.195 175.087 175.328 -0.076 0.000 1.024 119 H CA 0.389 56.350 56.048 -0.145 0.000 1.155 119 H CB -0.523 29.247 29.762 0.014 0.000 1.344 119 H HN 0.275 nan 8.280 nan 0.000 0.598 120 H N -1.123 118.063 119.070 0.193 0.000 2.542 120 H HA -0.113 4.442 4.556 -0.000 0.000 0.313 120 H C -2.334 173.076 175.328 0.137 0.000 0.960 120 H CA -0.157 55.975 56.048 0.141 0.000 1.032 120 H CB -1.612 28.197 29.762 0.078 0.000 1.620 120 H HN 0.436 nan 8.280 nan 0.000 0.346 121 P HA 0.160 nan 4.420 nan 0.000 0.274 121 P C 0.529 177.907 177.300 0.129 0.000 1.231 121 P CA -0.455 62.739 63.100 0.158 0.000 0.790 121 P CB 0.786 32.554 31.700 0.113 0.000 0.951 122 R N 2.037 122.598 120.500 0.101 0.000 2.288 122 R HA 0.287 4.627 4.340 -0.000 0.000 0.330 122 R C -1.221 175.119 176.300 0.067 0.000 1.069 122 R CA -0.143 56.001 56.100 0.073 0.000 0.941 122 R CB -0.197 30.131 30.300 0.046 0.000 0.998 122 R HN 0.231 nan 8.270 nan 0.000 0.452 123 V N 5.707 125.662 119.914 0.068 0.000 2.305 123 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 123 V C -0.442 175.693 176.094 0.067 0.000 1.020 123 V CA -0.842 61.499 62.300 0.069 0.000 0.811 123 V CB 1.201 33.067 31.823 0.072 0.000 1.031 123 V HN 0.791 nan 8.190 nan 0.000 0.439 124 D N 3.296 123.740 120.400 0.074 0.000 2.312 124 D HA 0.540 5.180 4.640 -0.000 0.000 0.248 124 D C -0.549 175.809 176.300 0.097 0.000 1.086 124 D CA -0.305 53.746 54.000 0.086 0.000 0.948 124 D CB 2.758 43.620 40.800 0.104 0.000 1.162 124 D HN 0.340 nan 8.370 nan 0.000 0.446 125 L N 1.405 122.686 121.223 0.097 0.000 2.376 125 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 125 L C -1.477 175.459 176.870 0.110 0.000 0.987 125 L CA -0.649 54.248 54.840 0.096 0.000 0.828 125 L CB 1.783 43.886 42.059 0.074 0.000 1.249 125 L HN 0.092 nan 8.230 nan 0.000 0.409 126 V N 3.438 123.430 119.914 0.130 0.000 2.577 126 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 126 V C 0.108 176.278 176.094 0.127 0.000 1.042 126 V CA -0.278 62.100 62.300 0.131 0.000 0.872 126 V CB 2.165 34.099 31.823 0.184 0.000 0.998 126 V HN 0.895 nan 8.190 nan 0.000 0.423 127 T N -0.308 114.315 114.554 0.115 0.000 2.934 127 T HA 0.291 4.641 4.350 -0.000 0.000 0.283 127 T C 1.131 175.932 174.700 0.168 0.000 1.005 127 T CA 0.228 62.405 62.100 0.129 0.000 1.041 127 T CB 1.517 70.469 68.868 0.141 0.000 1.042 127 T HN 0.833 nan 8.240 nan 0.000 0.505 128 T N -1.538 113.120 114.554 0.174 0.000 3.160 128 T HA 0.007 4.357 4.350 -0.000 0.000 0.257 128 T C 1.026 175.920 174.700 0.324 0.000 1.147 128 T CA 0.312 62.569 62.100 0.262 0.000 1.064 128 T CB -0.479 68.382 68.868 -0.012 0.000 0.949 128 T HN 0.581 nan 8.240 nan 0.000 0.526 129 D N 2.488 122.991 120.400 0.172 0.000 2.116 129 D HA -0.079 4.561 4.640 -0.000 0.000 0.193 129 D C 2.344 178.576 176.300 -0.113 0.000 0.998 129 D CA 1.664 55.639 54.000 -0.041 0.000 0.836 129 D CB -0.953 39.846 40.800 -0.001 0.000 0.951 129 D HN 0.594 nan 8.370 nan 0.000 0.449 130 G N -0.855 107.893 108.800 -0.087 0.000 2.498 130 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 130 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 130 G C 0.931 175.577 174.900 -0.423 0.000 1.119 130 G CA 0.088 45.031 45.100 -0.262 0.000 0.766 130 G HN 0.220 nan 8.290 nan 0.000 0.552 131 F N 0.278 120.209 119.950 -0.032 0.000 2.693 131 F HA 0.424 4.951 4.527 -0.000 0.000 0.303 131 F C 1.117 176.857 175.800 -0.100 0.000 1.097 131 F CA -0.628 57.349 58.000 -0.038 0.000 1.330 131 F CB 0.119 39.121 39.000 0.003 0.000 1.067 131 F HN -0.101 nan 8.300 nan 0.000 0.565 132 L N 0.182 121.350 121.223 -0.093 0.000 2.426 132 L HA 0.049 4.388 4.340 -0.000 0.000 0.271 132 L C -0.062 176.667 176.870 -0.236 0.000 1.169 132 L CA -0.482 54.125 54.840 -0.389 0.000 0.836 132 L CB 0.284 42.002 42.059 -0.568 0.000 1.112 132 L HN 0.003 nan 8.230 nan 0.000 0.465 133 Y N 3.500 123.718 120.300 -0.138 0.000 2.480 133 Y HA 0.096 4.646 4.550 -0.001 0.000 0.338 133 Y C -1.597 174.251 175.900 -0.087 0.000 1.220 133 Y CA -2.031 56.026 58.100 -0.072 0.000 1.430 133 Y CB -0.273 38.151 38.460 -0.061 0.000 1.311 133 Y HN 0.383 nan 8.280 nan 0.000 0.575 134 P HA -0.008 nan 4.420 nan 0.000 0.270 134 P C -0.089 177.207 177.300 -0.006 0.000 1.223 134 P CA -0.088 63.031 63.100 0.033 0.000 0.785 134 P CB 0.969 32.684 31.700 0.024 0.000 0.923 135 N N 1.317 119.981 118.700 -0.059 0.000 2.094 135 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 135 N C 1.896 177.371 175.510 -0.057 0.000 1.023 135 N CA 2.098 55.097 53.050 -0.084 0.000 0.857 135 N CB -1.304 37.114 38.487 -0.115 0.000 1.013 135 N HN 0.512 nan 8.380 nan 0.000 0.426 136 A N 0.752 123.544 122.820 -0.047 0.000 1.908 136 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 136 A C 2.235 179.789 177.584 -0.050 0.000 1.181 136 A CA 1.914 53.925 52.037 -0.043 0.000 0.627 136 A CB -0.550 18.428 19.000 -0.037 0.000 0.818 136 A HN 0.333 nan 8.150 nan 0.000 0.445 137 E N 0.056 120.227 120.200 -0.047 0.000 2.152 137 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 137 E C 1.792 178.322 176.600 -0.117 0.000 0.983 137 E CA 0.934 57.279 56.400 -0.092 0.000 0.818 137 E CB -0.381 29.266 29.700 -0.088 0.000 0.758 137 E HN 0.604 nan 8.360 nan 0.000 0.467 138 L N 0.139 121.324 121.223 -0.063 0.000 2.056 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 138 L C 2.626 179.456 176.870 -0.067 0.000 1.078 138 L CA 1.431 56.236 54.840 -0.058 0.000 0.749 138 L CB -0.443 41.593 42.059 -0.039 0.000 0.901 138 L HN 0.197 nan 8.230 nan 0.000 0.433 139 Q N -0.589 119.174 119.800 -0.061 0.000 2.050 139 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 139 Q C 2.376 178.345 176.000 -0.052 0.000 0.980 139 Q CA 1.174 56.946 55.803 -0.052 0.000 0.840 139 Q CB -0.231 28.482 28.738 -0.041 0.000 0.898 139 Q HN 0.278 nan 8.270 nan 0.000 0.424 140 R N 1.095 121.557 120.500 -0.063 0.000 2.117 140 R HA -0.131 4.208 4.340 -0.000 0.000 0.243 140 R C 1.538 177.794 176.300 -0.073 0.000 1.143 140 R CA 1.466 57.526 56.100 -0.067 0.000 0.968 140 R CB 0.020 30.271 30.300 -0.082 0.000 0.863 140 R HN 0.246 nan 8.270 nan 0.000 0.444 141 R N -0.207 120.238 120.500 -0.092 0.000 2.317 141 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 141 R C 0.039 176.304 176.300 -0.058 0.000 0.914 141 R CA 0.053 56.101 56.100 -0.087 0.000 1.060 141 R CB -0.027 30.199 30.300 -0.124 0.000 1.015 141 R HN 0.177 nan 8.270 nan 0.000 0.498 142 N N 0.414 119.086 118.700 -0.047 0.000 2.754 142 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 142 N C -0.414 175.077 175.510 -0.032 0.000 1.093 142 N CA 0.521 53.553 53.050 -0.030 0.000 0.699 142 N CB -0.986 37.488 38.487 -0.021 0.000 1.016 142 N HN 0.256 nan 8.380 nan 0.000 0.552 143 L N -1.070 120.128 121.223 -0.042 0.000 3.014 143 L HA 0.263 4.603 4.340 -0.000 0.000 0.263 143 L C 1.411 178.260 176.870 -0.034 0.000 1.207 143 L CA -0.443 54.376 54.840 -0.036 0.000 1.017 143 L CB 0.034 42.081 42.059 -0.020 0.000 1.360 143 L HN 0.216 nan 8.230 nan 0.000 0.560 144 M N -0.328 119.224 119.600 -0.081 0.000 2.539 144 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 144 M C 1.060 177.252 176.300 -0.180 0.000 1.069 144 M CA 1.414 56.629 55.300 -0.142 0.000 1.081 144 M CB -0.714 31.756 32.600 -0.216 0.000 1.412 144 M HN 0.291 nan 8.290 nan 0.000 0.482 145 H N -0.724 118.400 119.070 0.091 0.000 2.475 145 H HA 0.350 4.906 4.556 -0.000 0.000 0.276 145 H C 0.414 175.781 175.328 0.066 0.000 1.126 145 H CA 0.021 56.136 56.048 0.112 0.000 1.023 145 H CB 0.573 30.379 29.762 0.074 0.000 1.669 145 H HN 0.182 nan 8.280 nan 0.000 0.573 146 R N 0.582 121.165 120.500 0.138 0.000 2.592 146 R HA 0.143 4.482 4.340 -0.000 0.000 0.439 146 R C 0.069 176.564 176.300 0.326 0.000 0.995 146 R CA -0.272 55.893 56.100 0.109 0.000 1.141 146 R CB 1.177 31.334 30.300 -0.239 0.000 1.495 146 R HN 0.052 nan 8.270 nan 0.000 0.579 147 K N 0.805 121.340 120.400 0.225 0.000 2.447 147 K HA 0.142 4.462 4.320 -0.000 0.000 0.281 147 K C 0.965 177.673 176.600 0.181 0.000 1.031 147 K CA 1.261 57.608 56.287 0.100 0.000 1.019 147 K CB 0.544 33.085 32.500 0.068 0.000 0.918 147 K HN 0.440 nan 8.250 nan 0.000 0.476 148 G N 3.373 112.230 108.800 0.095 0.000 2.391 148 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.204 148 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.204 148 G C -0.115 174.937 174.900 0.253 0.000 1.012 148 G CA -0.692 44.528 45.100 0.200 0.000 0.651 148 G HN 0.457 nan 8.290 nan 0.000 0.494 149 F N 1.884 121.923 119.950 0.148 0.000 2.444 149 F HA 0.450 4.977 4.527 -0.001 0.000 0.331 149 F C -0.347 175.597 175.800 0.239 0.000 1.167 149 F CA -1.101 56.985 58.000 0.144 0.000 1.262 149 F CB 0.568 39.618 39.000 0.083 0.000 1.196 149 F HN -0.129 nan 8.300 nan 0.000 0.583 150 P HA -0.235 nan 4.420 nan 0.000 0.216 150 P C 1.277 178.766 177.300 0.315 0.000 1.154 150 P CA 1.907 65.172 63.100 0.276 0.000 0.865 150 P CB -0.051 31.744 31.700 0.158 0.000 0.789 151 E N -0.025 120.340 120.200 0.276 0.000 2.472 151 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 151 E C 1.321 178.087 176.600 0.276 0.000 1.046 151 E CA 1.313 57.856 56.400 0.238 0.000 0.871 151 E CB -0.909 28.886 29.700 0.158 0.000 0.806 151 E HN 0.336 nan 8.360 nan 0.000 0.533 152 S N -0.848 114.986 115.700 0.224 0.000 2.593 152 S HA 0.049 4.518 4.470 -0.000 0.000 0.217 152 S C 0.183 174.667 174.600 -0.194 0.000 0.966 152 S CA -0.491 57.752 58.200 0.072 0.000 0.914 152 S CB -0.470 62.682 63.200 -0.080 0.000 0.776 152 S HN 0.179 nan 8.310 nan 0.000 0.523 153 Y N 1.484 121.740 120.300 -0.074 0.000 2.528 153 Y HA 0.535 5.085 4.550 -0.000 0.000 0.335 153 Y C 0.421 175.954 175.900 -0.611 0.000 1.093 153 Y CA -1.622 56.288 58.100 -0.317 0.000 1.134 153 Y CB 0.623 39.004 38.460 -0.132 0.000 1.253 153 Y HN 0.035 nan 8.280 nan 0.000 0.478 154 N N 2.087 120.454 118.700 -0.555 0.000 2.868 154 N HA 0.093 4.833 4.740 -0.000 0.000 0.252 154 N C 0.615 176.081 175.510 -0.073 0.000 1.130 154 N CA 0.122 52.926 53.050 -0.411 0.000 1.026 154 N CB 0.035 38.362 38.487 -0.268 0.000 1.335 154 N HN 0.695 nan 8.380 nan 0.000 0.516 155 R N 1.212 121.695 120.500 -0.029 0.000 2.127 155 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 155 R C 1.648 177.913 176.300 -0.058 0.000 1.134 155 R CA 1.284 57.351 56.100 -0.055 0.000 0.975 155 R CB 0.194 30.482 30.300 -0.021 0.000 0.865 155 R HN 0.453 nan 8.270 nan 0.000 0.447 156 R N 0.084 120.586 120.500 0.003 0.000 2.075 156 R HA -0.063 4.276 4.340 -0.000 0.000 0.232 156 R C 2.366 178.675 176.300 0.016 0.000 1.126 156 R CA 1.376 57.484 56.100 0.014 0.000 0.963 156 R CB -0.343 29.988 30.300 0.051 0.000 0.858 156 R HN 0.194 nan 8.270 nan 0.000 0.435 157 A N 1.293 124.145 122.820 0.054 0.000 1.883 157 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 157 A C 2.088 179.689 177.584 0.029 0.000 1.186 157 A CA 1.252 53.369 52.037 0.132 0.000 0.624 157 A CB -0.576 18.576 19.000 0.254 0.000 0.822 157 A HN 0.258 nan 8.150 nan 0.000 0.444 158 L N -1.184 119.845 121.223 -0.322 0.000 2.042 158 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 158 L C 2.412 179.079 176.870 -0.338 0.000 1.076 158 L CA 2.806 57.100 54.840 -0.909 0.000 0.749 158 L CB -0.537 40.982 42.059 -0.901 0.000 0.893 158 L HN 0.447 nan 8.230 nan 0.000 0.432 159 M N -0.639 118.851 119.600 -0.183 0.000 2.175 159 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 159 M C 2.396 178.676 176.300 -0.034 0.000 1.063 159 M CA 1.623 56.864 55.300 -0.100 0.000 1.119 159 M CB -0.456 32.095 32.600 -0.082 0.000 1.377 159 M HN 0.170 nan 8.290 nan 0.000 0.415 160 R N -1.331 119.174 120.500 0.008 0.000 2.083 160 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 160 R C 2.161 178.510 176.300 0.082 0.000 1.137 160 R CA 1.996 58.125 56.100 0.049 0.000 0.951 160 R CB -0.743 29.610 30.300 0.088 0.000 0.851 160 R HN 0.463 nan 8.270 nan 0.000 0.434 161 F N 0.936 120.889 119.950 0.004 0.000 2.046 161 F HA -0.266 4.260 4.527 -0.000 0.000 0.297 161 F C 2.065 177.883 175.800 0.029 0.000 1.123 161 F CA 1.667 59.707 58.000 0.066 0.000 1.199 161 F CB -0.533 38.582 39.000 0.192 0.000 0.972 161 F HN -0.248 nan 8.300 nan 0.000 0.474 162 V N -0.265 119.669 119.914 0.033 0.000 2.343 162 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 162 V C 2.326 178.356 176.094 -0.106 0.000 1.051 162 V CA 2.351 64.618 62.300 -0.055 0.000 1.036 162 V CB -1.243 30.617 31.823 0.061 0.000 0.654 162 V HN 0.462 nan 8.190 nan 0.000 0.451 163 T N -0.601 113.909 114.554 -0.073 0.000 2.746 163 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 163 T C 2.166 176.811 174.700 -0.092 0.000 1.039 163 T CA 1.958 64.020 62.100 -0.063 0.000 1.142 163 T CB -0.315 68.529 68.868 -0.040 0.000 0.866 163 T HN 0.543 nan 8.240 nan 0.000 0.444 164 S N 0.364 115.987 115.700 -0.129 0.000 2.356 164 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 164 S C 2.157 176.642 174.600 -0.193 0.000 1.032 164 S CA 1.296 59.402 58.200 -0.156 0.000 1.005 164 S CB -0.511 62.584 63.200 -0.176 0.000 0.867 164 S HN 0.294 nan 8.310 nan 0.000 0.449 165 V N 1.594 121.336 119.914 -0.286 0.000 2.358 165 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 165 V C 2.527 178.541 176.094 -0.132 0.000 1.047 165 V CA 2.086 64.243 62.300 -0.239 0.000 1.035 165 V CB -0.570 31.053 31.823 -0.334 0.000 0.658 165 V HN 0.491 nan 8.190 nan 0.000 0.452 166 K N 0.459 120.790 120.400 -0.115 0.000 2.366 166 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 166 K C 2.024 178.566 176.600 -0.096 0.000 1.044 166 K CA 1.052 57.282 56.287 -0.095 0.000 0.973 166 K CB -0.025 32.439 32.500 -0.060 0.000 0.767 166 K HN 0.615 nan 8.250 nan 0.000 0.475 167 S N -1.068 114.587 115.700 -0.075 0.000 2.603 167 S HA 0.123 4.593 4.470 -0.000 0.000 0.220 167 S C 1.110 175.675 174.600 -0.057 0.000 0.967 167 S CA 0.317 58.487 58.200 -0.050 0.000 0.920 167 S CB 0.361 63.537 63.200 -0.039 0.000 0.773 167 S HN 0.408 nan 8.310 nan 0.000 0.529 168 G N 1.605 110.364 108.800 -0.069 0.000 2.130 168 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 168 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 168 G C 0.062 174.939 174.900 -0.039 0.000 0.999 168 G CA -0.012 45.057 45.100 -0.051 0.000 0.686 168 G HN 1.307 nan 8.290 nan 0.000 0.515 169 S N -0.277 115.386 115.700 -0.062 0.000 2.568 169 S HA 0.376 4.846 4.470 -0.000 0.000 0.282 169 S C 1.093 175.692 174.600 -0.001 0.000 1.338 169 S CA 0.397 58.548 58.200 -0.081 0.000 1.045 169 S CB 1.382 64.483 63.200 -0.165 0.000 0.873 169 S HN 0.132 nan 8.310 nan 0.000 0.516 170 D N 0.644 121.065 120.400 0.035 0.000 2.178 170 D HA 0.050 4.690 4.640 -0.000 0.000 0.202 170 D C 0.281 176.798 176.300 0.361 0.000 0.974 170 D CA 1.680 55.837 54.000 0.261 0.000 0.841 170 D CB -0.248 40.740 40.800 0.314 0.000 0.953 170 D HN 0.842 nan 8.370 nan 0.000 0.478 171 Y N -2.007 118.341 120.300 0.080 0.000 2.558 171 Y HA 0.635 5.185 4.550 -0.000 0.000 0.333 171 Y C -1.580 174.344 175.900 0.041 0.000 1.125 171 Y CA -1.811 56.322 58.100 0.055 0.000 1.039 171 Y CB 0.953 39.452 38.460 0.064 0.000 1.331 171 Y HN -0.113 nan 8.280 nan 0.000 0.456 172 A N 1.427 124.307 122.820 0.100 0.000 2.475 172 A HA 0.850 5.170 4.320 -0.000 0.000 0.301 172 A C -1.401 176.445 177.584 0.437 0.000 1.059 172 A CA -0.705 51.386 52.037 0.090 0.000 0.710 172 A CB 0.960 19.796 19.000 -0.274 0.000 1.288 172 A HN 1.073 nan 8.150 nan 0.000 0.408 173 C N 1.081 120.670 119.300 0.481 0.000 2.456 173 C HA 0.941 5.401 4.460 -0.000 0.000 0.325 173 C C 0.639 175.784 174.990 0.257 0.000 1.217 173 C CA -0.406 58.843 59.018 0.384 0.000 1.687 173 C CB 0.738 28.619 27.740 0.236 0.000 2.270 173 C HN 1.186 nan 8.230 nan 0.000 0.499 174 A N 2.959 125.727 122.820 -0.086 0.000 2.374 174 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 174 A C -2.963 174.376 177.584 -0.408 0.000 1.094 174 A CA -1.374 50.350 52.037 -0.521 0.000 0.765 174 A CB 0.833 19.256 19.000 -0.960 0.000 1.268 174 A HN 0.644 nan 8.150 nan 0.000 0.438 175 P HA 0.402 nan 4.420 nan 0.000 0.274 175 P C -0.862 176.271 177.300 -0.277 0.000 1.246 175 P CA -0.285 62.630 63.100 -0.308 0.000 0.795 175 P CB 0.765 32.292 31.700 -0.289 0.000 1.006 176 V N 1.399 121.234 119.914 -0.132 0.000 2.495 176 V HA 0.318 4.437 4.120 -0.000 0.000 0.298 176 V C -0.661 175.446 176.094 0.022 0.000 1.031 176 V CA -0.557 61.709 62.300 -0.056 0.000 0.871 176 V CB 1.090 32.895 31.823 -0.030 0.000 0.988 176 V HN 0.415 nan 8.190 nan 0.000 0.432 177 Y N 2.806 123.051 120.300 -0.092 0.000 2.387 177 Y HA 0.608 5.158 4.550 -0.000 0.000 0.330 177 Y C 0.449 176.320 175.900 -0.048 0.000 1.133 177 Y CA -0.332 57.708 58.100 -0.100 0.000 1.152 177 Y CB 1.979 40.351 38.460 -0.147 0.000 1.215 177 Y HN 0.622 nan 8.280 nan 0.000 0.466 178 S N 4.754 120.068 115.700 -0.643 0.000 2.498 178 S HA 0.280 4.750 4.470 -0.000 0.000 0.324 178 S C 0.325 174.601 174.600 -0.540 0.000 1.071 178 S CA -0.549 57.423 58.200 -0.380 0.000 1.113 178 S CB 0.088 63.176 63.200 -0.187 0.000 0.976 178 S HN 0.919 nan 8.310 nan 0.000 0.462 179 H N 3.814 122.804 119.070 -0.134 0.000 2.423 179 H HA -0.043 4.513 4.556 -0.001 0.000 0.297 179 H C 1.708 177.103 175.328 0.112 0.000 1.075 179 H CA 1.330 57.444 56.048 0.111 0.000 1.342 179 H CB 0.187 30.087 29.762 0.229 0.000 1.395 179 H HN 0.537 nan 8.280 nan 0.000 0.530 180 L N 0.785 122.058 121.223 0.083 0.000 1.994 180 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 180 L C 1.997 178.758 176.870 -0.181 0.000 1.071 180 L CA 1.874 56.671 54.840 -0.072 0.000 0.745 180 L CB -0.601 41.309 42.059 -0.248 0.000 0.892 180 L HN 0.258 nan 8.230 nan 0.000 0.431 181 H N -1.949 117.101 119.070 -0.033 0.000 2.539 181 H HA 0.011 4.567 4.556 -0.001 0.000 0.267 181 H C 0.021 175.265 175.328 -0.139 0.000 0.982 181 H CA 0.424 56.421 56.048 -0.085 0.000 1.146 181 H CB -0.219 29.473 29.762 -0.116 0.000 1.382 181 H HN 0.464 nan 8.280 nan 0.000 0.577 182 Y N 1.699 121.836 120.300 -0.271 0.000 3.234 182 Y HA -0.310 4.240 4.550 -0.001 0.000 0.207 182 Y C -1.009 174.683 175.900 -0.347 0.000 1.316 182 Y CA 0.802 58.725 58.100 -0.294 0.000 1.309 182 Y CB -1.278 37.016 38.460 -0.277 0.000 1.408 182 Y HN 0.324 nan 8.280 nan 0.000 0.544 183 D N -0.447 119.572 120.400 -0.636 0.000 2.694 183 D HA 0.348 4.988 4.640 -0.000 0.000 0.260 183 D C -0.715 175.392 176.300 -0.322 0.000 1.250 183 D CA -0.437 53.355 54.000 -0.347 0.000 0.763 183 D CB 0.883 41.556 40.800 -0.213 0.000 1.311 183 D HN 0.006 nan 8.370 nan 0.000 0.420 184 I N 1.791 122.339 120.570 -0.038 0.000 2.648 184 I HA 0.151 4.320 4.170 -0.000 0.000 0.284 184 I C 0.609 176.687 176.117 -0.064 0.000 1.153 184 I CA 0.109 61.412 61.300 0.005 0.000 1.426 184 I CB 0.074 38.092 38.000 0.029 0.000 1.381 184 I HN 0.353 nan 8.210 nan 0.000 0.571 185 I N 8.274 128.809 120.570 -0.059 0.000 2.322 185 I HA 0.155 4.324 4.170 -0.000 0.000 0.292 185 I C -1.934 174.158 176.117 -0.043 0.000 1.060 185 I CA -1.629 59.637 61.300 -0.056 0.000 1.309 185 I CB 0.475 38.450 38.000 -0.041 0.000 1.415 185 I HN 0.280 nan 8.210 nan 0.000 0.492 186 P HA -0.022 nan 4.420 nan 0.000 0.260 186 P C 0.956 178.240 177.300 -0.026 0.000 1.172 186 P CA 0.801 63.880 63.100 -0.034 0.000 0.760 186 P CB 0.509 32.185 31.700 -0.040 0.000 0.773 187 G N 2.426 111.215 108.800 -0.019 0.000 2.257 187 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 187 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 187 G C 0.501 175.394 174.900 -0.013 0.000 0.984 187 G CA 0.114 45.207 45.100 -0.012 0.000 0.626 187 G HN 0.881 nan 8.290 nan 0.000 0.540 188 A N 0.268 123.076 122.820 -0.021 0.000 2.450 188 A HA 0.613 4.933 4.320 -0.000 0.000 0.255 188 A C 0.319 177.886 177.584 -0.029 0.000 1.096 188 A CA 0.540 52.565 52.037 -0.021 0.000 0.778 188 A CB 0.267 19.253 19.000 -0.023 0.000 1.031 188 A HN 0.556 nan 8.150 nan 0.000 0.494 189 E N 1.106 121.296 120.200 -0.017 0.000 2.293 189 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 189 E C -1.020 175.577 176.600 -0.005 0.000 0.879 189 E CA -0.656 55.735 56.400 -0.015 0.000 0.756 189 E CB 2.096 31.809 29.700 0.022 0.000 1.208 189 E HN 0.723 nan 8.360 nan 0.000 0.428 190 Q N 2.393 122.182 119.800 -0.017 0.000 2.347 190 Q HA 0.354 4.694 4.340 -0.000 0.000 0.262 190 Q C -1.369 174.688 176.000 0.094 0.000 0.980 190 Q CA -0.613 55.199 55.803 0.015 0.000 0.867 190 Q CB 1.378 30.101 28.738 -0.026 0.000 1.242 190 Q HN 0.327 nan 8.270 nan 0.000 0.453 191 V N 4.483 124.464 119.914 0.112 0.000 2.407 191 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 191 V C -0.222 175.979 176.094 0.177 0.000 1.037 191 V CA -0.619 61.783 62.300 0.170 0.000 0.900 191 V CB 1.511 33.402 31.823 0.115 0.000 0.983 191 V HN 0.570 nan 8.190 nan 0.000 0.459 192 V N 6.527 126.587 119.914 0.244 0.000 2.409 192 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 192 V C 0.055 176.208 176.094 0.099 0.000 1.020 192 V CA -0.696 61.710 62.300 0.177 0.000 0.848 192 V CB 1.774 33.758 31.823 0.269 0.000 0.990 192 V HN 0.845 nan 8.190 nan 0.000 0.430 193 R N 5.330 125.821 120.500 -0.015 0.000 2.332 193 R HA 0.355 4.695 4.340 -0.000 0.000 0.306 193 R C 0.300 176.301 176.300 -0.500 0.000 1.117 193 R CA -0.580 55.429 56.100 -0.151 0.000 1.108 193 R CB 0.321 30.499 30.300 -0.204 0.000 1.126 193 R HN 1.061 nan 8.270 nan 0.000 0.548 194 H N -0.061 119.037 119.070 0.047 0.000 2.415 194 H HA -0.107 4.448 4.556 -0.000 0.000 0.323 194 H C -2.276 173.068 175.328 0.027 0.000 1.035 194 H CA -0.508 55.551 56.048 0.018 0.000 1.098 194 H CB -1.449 28.325 29.762 0.020 0.000 1.575 194 H HN 0.376 nan 8.280 nan 0.000 0.387 195 P HA 0.036 nan 4.420 nan 0.000 0.272 195 P C 0.698 178.040 177.300 0.070 0.000 1.240 195 P CA -0.205 62.910 63.100 0.025 0.000 0.791 195 P CB 1.156 32.875 31.700 0.032 0.000 0.978 196 D N 0.105 120.548 120.400 0.072 0.000 2.183 196 D HA 0.096 4.735 4.640 -0.000 0.000 0.205 196 D C 0.744 177.087 176.300 0.072 0.000 0.962 196 D CA 1.307 55.346 54.000 0.065 0.000 0.849 196 D CB 0.345 41.179 40.800 0.056 0.000 0.978 196 D HN 0.339 nan 8.370 nan 0.000 0.488 197 I N 1.042 121.658 120.570 0.078 0.000 2.545 197 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 197 I C -1.243 174.935 176.117 0.101 0.000 1.040 197 I CA -0.959 60.409 61.300 0.114 0.000 1.068 197 I CB 2.923 40.972 38.000 0.082 0.000 1.251 197 I HN -0.203 nan 8.210 nan 0.000 0.424 198 L N 8.003 129.292 121.223 0.110 0.000 2.349 198 L HA 0.614 4.953 4.340 -0.000 0.000 0.278 198 L C -1.174 175.745 176.870 0.082 0.000 0.996 198 L CA -0.111 54.789 54.840 0.099 0.000 0.825 198 L CB 1.433 43.550 42.059 0.097 0.000 1.243 198 L HN 0.393 nan 8.230 nan 0.000 0.412 199 I N 5.862 126.480 120.570 0.079 0.000 2.312 199 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 199 I C -0.860 175.285 176.117 0.047 0.000 1.008 199 I CA -0.619 60.704 61.300 0.037 0.000 1.226 199 I CB 1.638 39.667 38.000 0.048 0.000 1.371 199 I HN 0.484 nan 8.210 nan 0.000 0.468 200 L N 7.619 128.832 121.223 -0.016 0.000 2.280 200 L HA 0.414 4.754 4.340 -0.000 0.000 0.287 200 L C -0.207 176.658 176.870 -0.009 0.000 1.023 200 L CA 0.122 54.987 54.840 0.043 0.000 0.819 200 L CB 1.072 43.198 42.059 0.113 0.000 1.212 200 L HN 0.550 nan 8.230 nan 0.000 0.420 201 E N 3.935 124.159 120.200 0.041 0.000 2.171 201 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 201 E C -0.811 175.812 176.600 0.039 0.000 0.916 201 E CA -0.459 55.958 56.400 0.029 0.000 0.774 201 E CB 1.569 31.297 29.700 0.047 0.000 1.128 201 E HN 0.841 nan 8.360 nan 0.000 0.403 202 G N 2.557 111.364 108.800 0.012 0.000 2.548 202 G HA2 0.205 4.165 3.960 -0.000 0.000 0.301 202 G HA3 0.205 4.165 3.960 -0.000 0.000 0.301 202 G C 0.111 174.990 174.900 -0.035 0.000 1.349 202 G CA -0.628 44.464 45.100 -0.014 0.000 0.792 202 G HN 0.508 nan 8.290 nan 0.000 0.481 203 L N -0.395 120.793 121.223 -0.058 0.000 2.084 203 L HA 0.177 4.517 4.340 -0.000 0.000 0.202 203 L C 1.640 178.471 176.870 -0.066 0.000 1.074 203 L CA 0.734 55.542 54.840 -0.054 0.000 0.757 203 L CB 0.011 42.059 42.059 -0.018 0.000 0.918 203 L HN 0.400 nan 8.230 nan 0.000 0.444 204 N N -0.218 118.421 118.700 -0.101 0.000 2.235 204 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 204 N C 1.468 176.948 175.510 -0.050 0.000 1.177 204 N CA 0.300 53.313 53.050 -0.063 0.000 0.874 204 N CB 1.132 39.578 38.487 -0.070 0.000 1.097 204 N HN 0.147 nan 8.380 nan 0.000 0.518 205 V N -1.497 118.402 119.914 -0.025 0.000 2.794 205 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 205 V C 1.652 177.821 176.094 0.126 0.000 1.103 205 V CA 1.349 63.687 62.300 0.064 0.000 1.125 205 V CB -0.764 31.192 31.823 0.222 0.000 0.702 205 V HN 0.243 nan 8.190 nan 0.000 0.494 206 L N -0.743 120.558 121.223 0.131 0.000 2.567 206 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 206 L C 1.505 178.381 176.870 0.010 0.000 1.119 206 L CA 0.124 55.036 54.840 0.120 0.000 0.871 206 L CB -0.204 41.963 42.059 0.179 0.000 1.036 206 L HN 0.420 nan 8.230 nan 0.000 0.459 207 Q N 0.324 120.114 119.800 -0.016 0.000 2.428 207 Q HA 0.008 4.348 4.340 -0.000 0.000 0.276 207 Q C 0.224 176.185 176.000 -0.066 0.000 1.059 207 Q CA 0.790 56.574 55.803 -0.032 0.000 0.923 207 Q CB 0.955 29.673 28.738 -0.033 0.000 1.283 207 Q HN 0.025 nan 8.270 nan 0.000 0.447 208 T N -0.426 114.098 114.554 -0.050 0.000 2.926 208 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 208 T C -0.516 174.157 174.700 -0.044 0.000 1.054 208 T CA 0.096 62.160 62.100 -0.061 0.000 1.015 208 T CB 1.801 70.638 68.868 -0.051 0.000 1.167 208 T HN 0.778 nan 8.240 nan 0.000 0.526 209 G N 1.138 109.912 108.800 -0.044 0.000 2.427 209 G HA2 0.485 4.444 3.960 -0.000 0.000 0.306 209 G HA3 0.485 4.444 3.960 -0.000 0.000 0.306 209 G C -2.349 172.534 174.900 -0.029 0.000 1.280 209 G CA -0.532 44.550 45.100 -0.030 0.000 0.837 209 G HN 0.543 nan 8.290 nan 0.000 0.482 210 P HA 0.154 nan 4.420 nan 0.000 0.251 210 P C 0.264 177.552 177.300 -0.020 0.000 1.251 210 P CA 1.058 64.148 63.100 -0.017 0.000 0.763 210 P CB 0.207 31.902 31.700 -0.009 0.000 1.067 211 T N -0.843 113.695 114.554 -0.028 0.000 2.802 211 T HA 0.339 4.689 4.350 -0.000 0.000 0.311 211 T C -1.478 173.194 174.700 -0.047 0.000 1.405 211 T CA -0.738 61.343 62.100 -0.031 0.000 1.016 211 T CB 0.913 69.767 68.868 -0.024 0.000 1.352 211 T HN -0.198 nan 8.240 nan 0.000 0.498 212 L N 3.406 124.599 121.223 -0.049 0.000 2.462 212 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 212 L C -0.003 176.814 176.870 -0.088 0.000 1.166 212 L CA 0.960 55.759 54.840 -0.068 0.000 0.880 212 L CB -0.138 41.887 42.059 -0.057 0.000 1.142 212 L HN 0.703 nan 8.230 nan 0.000 0.473 213 M N 3.042 122.567 119.600 -0.125 0.000 2.821 213 M HA 0.272 4.752 4.480 -0.000 0.000 0.304 213 M C 1.210 177.360 176.300 -0.250 0.000 1.233 213 M CA -0.802 54.400 55.300 -0.162 0.000 0.851 213 M CB 1.730 34.237 32.600 -0.155 0.000 1.723 213 M HN 0.438 nan 8.290 nan 0.000 0.493 214 V N -1.807 117.929 119.914 -0.296 0.000 2.568 214 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 214 V C 1.863 177.352 176.094 -1.009 0.000 1.072 214 V CA 2.263 64.303 62.300 -0.433 0.000 1.084 214 V CB -1.576 30.084 31.823 -0.271 0.000 0.676 214 V HN 1.018 nan 8.190 nan 0.000 0.469 215 S N 0.045 115.179 115.700 -0.943 0.000 2.423 215 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 215 S C 1.575 175.802 174.600 -0.621 0.000 1.014 215 S CA 1.328 58.847 58.200 -1.135 0.000 0.965 215 S CB -0.696 62.230 63.200 -0.457 0.000 0.785 215 S HN 0.688 nan 8.310 nan 0.000 0.495 216 D N 0.854 121.022 120.400 -0.388 0.000 2.348 216 D HA 0.076 4.715 4.640 -0.000 0.000 0.216 216 D C 1.045 177.254 176.300 -0.152 0.000 0.970 216 D CA 0.482 54.359 54.000 -0.204 0.000 0.889 216 D CB 0.029 40.742 40.800 -0.145 0.000 0.912 216 D HN 0.339 nan 8.370 nan 0.000 0.524 217 L N -0.026 121.069 121.223 -0.212 0.000 2.616 217 L HA 0.130 4.469 4.340 -0.000 0.000 0.229 217 L C 0.055 176.979 176.870 0.089 0.000 1.110 217 L CA 0.083 54.890 54.840 -0.055 0.000 0.884 217 L CB -0.065 41.966 42.059 -0.047 0.000 1.115 217 L HN -0.185 nan 8.230 nan 0.000 0.481 218 F N 0.723 120.639 119.950 -0.057 0.000 2.538 218 F HA 0.074 4.601 4.527 -0.001 0.000 0.371 218 F C 1.701 177.421 175.800 -0.133 0.000 1.087 218 F CA -0.351 57.597 58.000 -0.087 0.000 1.250 218 F CB 0.135 39.100 39.000 -0.058 0.000 1.110 218 F HN 0.101 nan 8.300 nan 0.000 0.570 219 D N 1.955 122.298 120.400 -0.094 0.000 2.354 219 D HA -0.002 4.637 4.640 -0.000 0.000 0.209 219 D C -0.231 175.982 176.300 -0.144 0.000 1.015 219 D CA 0.954 54.763 54.000 -0.319 0.000 0.867 219 D CB 0.442 40.613 40.800 -1.048 0.000 0.933 219 D HN 0.308 nan 8.370 nan 0.000 0.520 220 F N 0.739 120.554 119.950 -0.225 0.000 2.669 220 F HA 0.175 4.702 4.527 -0.000 0.000 0.315 220 F C -1.411 174.351 175.800 -0.063 0.000 1.109 220 F CA -0.912 57.059 58.000 -0.048 0.000 1.028 220 F CB 1.356 40.404 39.000 0.080 0.000 1.287 220 F HN -0.257 nan 8.300 nan 0.000 0.452 221 S N 5.513 121.015 115.700 -0.330 0.000 2.542 221 S HA 0.900 5.370 4.470 -0.000 0.000 0.293 221 S C -2.057 172.449 174.600 -0.157 0.000 1.089 221 S CA -0.733 57.378 58.200 -0.148 0.000 0.961 221 S CB 2.201 65.404 63.200 0.004 0.000 1.062 221 S HN 0.694 nan 8.310 nan 0.000 0.483 222 L N 2.424 123.655 121.223 0.013 0.000 2.365 222 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 222 L C -1.658 175.269 176.870 0.094 0.000 1.000 222 L CA -0.603 54.280 54.840 0.072 0.000 0.819 222 L CB 1.844 43.975 42.059 0.120 0.000 1.284 222 L HN 0.887 nan 8.230 nan 0.000 0.418 223 Y N 3.934 124.218 120.300 -0.028 0.000 2.326 223 Y HA 0.592 5.142 4.550 -0.000 0.000 0.329 223 Y C -0.982 174.912 175.900 -0.010 0.000 0.973 223 Y CA -0.928 57.163 58.100 -0.014 0.000 1.162 223 Y CB 1.531 39.975 38.460 -0.027 0.000 1.147 223 Y HN 0.272 nan 8.280 nan 0.000 0.456 224 V N 6.427 126.278 119.914 -0.105 0.000 2.389 224 V HA 0.202 4.322 4.120 -0.000 0.000 0.264 224 V C -0.281 175.838 176.094 0.042 0.000 1.049 224 V CA -0.152 62.153 62.300 0.008 0.000 0.932 224 V CB 0.775 32.602 31.823 0.006 0.000 1.011 224 V HN 0.720 nan 8.190 nan 0.000 0.475 225 D N 3.445 123.977 120.400 0.220 0.000 2.299 225 D HA 0.869 5.509 4.640 -0.000 0.000 0.243 225 D C -0.369 176.028 176.300 0.163 0.000 0.982 225 D CA 0.014 54.178 54.000 0.273 0.000 0.924 225 D CB 2.178 43.160 40.800 0.303 0.000 1.238 225 D HN 0.814 nan 8.370 nan 0.000 0.484 226 A N 1.592 124.474 122.820 0.104 0.000 2.597 226 A HA 0.546 4.865 4.320 -0.000 0.000 0.292 226 A C -0.918 176.615 177.584 -0.084 0.000 1.057 226 A CA -0.784 51.249 52.037 -0.006 0.000 0.674 226 A CB 0.927 19.878 19.000 -0.082 0.000 1.278 226 A HN 0.522 nan 8.150 nan 0.000 0.416 227 R N 0.554 120.965 120.500 -0.149 0.000 2.585 227 R HA 0.151 4.491 4.340 -0.000 0.000 0.275 227 R C 1.292 177.484 176.300 -0.180 0.000 1.018 227 R CA 0.287 56.304 56.100 -0.138 0.000 1.072 227 R CB 0.258 30.471 30.300 -0.146 0.000 0.953 227 R HN 0.704 nan 8.270 nan 0.000 0.419 228 I N 2.910 123.432 120.570 -0.080 0.000 2.194 228 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 228 I C 1.877 177.927 176.117 -0.111 0.000 1.093 228 I CA 1.676 62.966 61.300 -0.017 0.000 1.355 228 I CB 0.050 38.093 38.000 0.072 0.000 1.046 228 I HN 0.699 nan 8.210 nan 0.000 0.413 229 E N 0.221 120.333 120.200 -0.146 0.000 2.153 229 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 229 E C 1.460 177.839 176.600 -0.368 0.000 0.988 229 E CA 1.307 57.584 56.400 -0.204 0.000 0.811 229 E CB -0.708 28.909 29.700 -0.139 0.000 0.746 229 E HN 0.584 nan 8.360 nan 0.000 0.466 230 D N 1.225 121.334 120.400 -0.485 0.000 2.123 230 D HA -0.010 4.629 4.640 -0.000 0.000 0.200 230 D C 2.269 177.793 176.300 -1.294 0.000 0.976 230 D CA 0.648 54.141 54.000 -0.845 0.000 0.831 230 D CB -0.130 40.111 40.800 -0.931 0.000 0.974 230 D HN 0.244 nan 8.370 nan 0.000 0.469 231 I N 1.170 121.161 120.570 -0.965 0.000 2.286 231 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 231 I C 2.520 178.235 176.117 -0.670 0.000 1.115 231 I CA 0.995 61.889 61.300 -0.676 0.000 1.392 231 I CB -0.229 37.643 38.000 -0.213 0.000 1.065 231 I HN 0.017 nan 8.210 nan 0.000 0.418 232 E N 0.923 120.568 120.200 -0.925 0.000 2.077 232 E HA -0.319 4.031 4.350 -0.000 0.000 0.193 232 E C 2.168 178.422 176.600 -0.576 0.000 0.989 232 E CA 1.338 56.965 56.400 -1.288 0.000 0.800 232 E CB 0.032 29.037 29.700 -1.158 0.000 0.746 232 E HN 0.334 nan 8.360 nan 0.000 0.452 233 Q N 0.188 119.739 119.800 -0.415 0.000 2.050 233 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 233 Q C 1.697 177.726 176.000 0.049 0.000 0.980 233 Q CA 2.231 57.933 55.803 -0.169 0.000 0.840 233 Q CB -0.543 28.106 28.738 -0.149 0.000 0.898 233 Q HN 0.422 nan 8.270 nan 0.000 0.424 234 W N -0.293 120.953 121.300 -0.091 0.000 2.342 234 W HA -0.182 4.478 4.660 -0.000 0.000 0.297 234 W C 2.255 178.779 176.519 0.008 0.000 1.213 234 W CA 0.964 58.312 57.345 0.005 0.000 1.251 234 W CB -1.569 27.916 29.460 0.042 0.000 1.136 234 W HN 0.336 nan 8.180 nan 0.000 0.526 235 Y N 0.784 121.122 120.300 0.064 0.000 2.114 235 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 235 Y C 2.421 178.359 175.900 0.062 0.000 1.143 235 Y CA 2.423 60.547 58.100 0.040 0.000 1.135 235 Y CB -0.727 37.656 38.460 -0.128 0.000 0.980 235 Y HN -0.263 nan 8.280 nan 0.000 0.499 236 V N -0.702 119.233 119.914 0.034 0.000 2.295 236 V HA -0.296 3.823 4.120 -0.000 0.000 0.246 236 V C 2.640 178.746 176.094 0.021 0.000 1.049 236 V CA 2.064 64.362 62.300 -0.003 0.000 1.024 236 V CB -1.163 30.659 31.823 -0.002 0.000 0.648 236 V HN 0.519 nan 8.190 nan 0.000 0.447 237 S N -0.536 115.189 115.700 0.042 0.000 2.359 237 S HA -0.269 4.200 4.470 -0.000 0.000 0.224 237 S C 2.214 176.819 174.600 0.008 0.000 1.035 237 S CA 1.947 60.176 58.200 0.049 0.000 1.018 237 S CB -0.282 62.975 63.200 0.095 0.000 0.876 237 S HN 0.520 nan 8.310 nan 0.000 0.448 238 R N -0.942 119.548 120.500 -0.017 0.000 2.081 238 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 238 R C 2.116 178.340 176.300 -0.128 0.000 1.131 238 R CA 1.805 57.854 56.100 -0.085 0.000 0.960 238 R CB -0.540 29.710 30.300 -0.083 0.000 0.856 238 R HN 0.548 nan 8.270 nan 0.000 0.436 239 F N 0.789 120.572 119.950 -0.279 0.000 2.095 239 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 239 F C 1.753 177.491 175.800 -0.105 0.000 1.104 239 F CA 1.379 59.250 58.000 -0.216 0.000 1.232 239 F CB -0.132 38.703 39.000 -0.275 0.000 0.987 239 F HN -0.051 nan 8.300 nan 0.000 0.475 240 L N 0.212 121.501 121.223 0.111 0.000 2.046 240 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 240 L C 2.695 179.523 176.870 -0.070 0.000 1.077 240 L CA 1.865 56.737 54.840 0.053 0.000 0.747 240 L CB -1.441 40.664 42.059 0.077 0.000 0.896 240 L HN 0.197 nan 8.230 nan 0.000 0.432 241 A N -1.201 121.556 122.820 -0.105 0.000 1.972 241 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 241 A C 2.239 179.680 177.584 -0.238 0.000 1.169 241 A CA 1.719 53.672 52.037 -0.140 0.000 0.635 241 A CB -0.576 18.347 19.000 -0.129 0.000 0.810 241 A HN 0.418 nan 8.150 nan 0.000 0.446 242 M N -1.040 118.316 119.600 -0.407 0.000 2.630 242 M HA -0.040 4.440 4.480 -0.000 0.000 0.254 242 M C 1.909 177.815 176.300 -0.656 0.000 1.092 242 M CA 0.568 55.445 55.300 -0.705 0.000 1.087 242 M CB -0.145 31.711 32.600 -1.239 0.000 1.453 242 M HN 0.354 nan 8.290 nan 0.000 0.509 243 R N -0.199 120.129 120.500 -0.286 0.000 2.148 243 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 243 R C 1.728 178.007 176.300 -0.035 0.000 1.103 243 R CA 1.716 57.798 56.100 -0.031 0.000 0.983 243 R CB -0.334 29.970 30.300 0.007 0.000 0.874 243 R HN 0.425 nan 8.270 nan 0.000 0.451 244 T N -3.516 110.984 114.554 -0.091 0.000 3.092 244 T HA 0.129 4.479 4.350 -0.000 0.000 0.258 244 T C 1.117 175.770 174.700 -0.077 0.000 1.031 244 T CA 0.255 62.322 62.100 -0.055 0.000 0.925 244 T CB 0.545 69.387 68.868 -0.043 0.000 1.036 244 T HN 0.208 nan 8.240 nan 0.000 0.544 245 T N -0.552 113.917 114.554 -0.141 0.000 2.995 245 T HA 0.629 4.979 4.350 -0.000 0.000 0.170 245 T C 2.201 176.821 174.700 -0.134 0.000 0.844 245 T CA 0.430 62.447 62.100 -0.139 0.000 1.137 245 T CB -0.589 68.172 68.868 -0.179 0.000 2.193 245 T HN 0.109 nan 8.240 nan 0.000 0.384 246 A N 1.195 123.874 122.820 -0.235 0.000 1.865 246 A HA 0.089 4.408 4.320 -0.000 0.000 0.217 246 A C 2.045 179.654 177.584 0.041 0.000 1.191 246 A CA 1.773 53.717 52.037 -0.155 0.000 0.623 246 A CB -1.395 17.454 19.000 -0.251 0.000 0.826 246 A HN 0.548 nan 8.150 nan 0.000 0.444 247 F N 0.157 120.103 119.950 -0.007 0.000 2.451 247 F HA 0.094 4.621 4.527 -0.001 0.000 0.299 247 F C 2.604 178.488 175.800 0.141 0.000 1.101 247 F CA -0.111 57.910 58.000 0.036 0.000 1.436 247 F CB -1.189 37.766 39.000 -0.076 0.000 1.074 247 F HN 0.270 nan 8.300 nan 0.000 0.553 248 A N -0.849 122.107 122.820 0.228 0.000 2.015 248 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 248 A C 1.144 178.853 177.584 0.208 0.000 1.163 248 A CA 0.715 52.883 52.037 0.219 0.000 0.646 248 A CB -0.666 18.384 19.000 0.085 0.000 0.806 248 A HN 0.186 nan 8.150 nan 0.000 0.448 249 D N -0.317 120.148 120.400 0.108 0.000 2.417 249 D HA 0.128 4.768 4.640 -0.000 0.000 0.250 249 D C -1.760 174.399 176.300 -0.235 0.000 1.166 249 D CA -1.661 52.319 54.000 -0.033 0.000 0.881 249 D CB 1.134 41.918 40.800 -0.026 0.000 1.164 249 D HN 0.009 nan 8.370 nan 0.000 0.467 250 P HA -0.090 nan 4.420 nan 0.000 0.220 250 P C 0.773 177.866 177.300 -0.345 0.000 1.148 250 P CA 0.772 63.429 63.100 -0.737 0.000 0.803 250 P CB 0.334 31.802 31.700 -0.386 0.000 0.782 251 E N -0.563 119.533 120.200 -0.173 0.000 2.478 251 E HA -0.010 4.339 4.350 -0.000 0.000 0.198 251 E C 0.680 177.225 176.600 -0.091 0.000 1.046 251 E CA 0.393 56.752 56.400 -0.069 0.000 0.870 251 E CB -0.398 29.271 29.700 -0.052 0.000 0.818 251 E HN 0.133 nan 8.360 nan 0.000 0.527 252 S N 0.052 115.712 115.700 -0.066 0.000 2.549 252 S HA -0.018 4.452 4.470 -0.000 0.000 0.279 252 S C 1.052 175.650 174.600 -0.004 0.000 1.321 252 S CA -0.348 57.854 58.200 0.003 0.000 1.054 252 S CB 0.808 64.107 63.200 0.166 0.000 0.899 252 S HN 0.249 nan 8.310 nan 0.000 0.497 253 H N 4.153 123.101 119.070 -0.202 0.000 2.422 253 H HA -0.011 4.544 4.556 -0.001 0.000 0.298 253 H C 0.329 175.282 175.328 -0.625 0.000 1.098 253 H CA 2.000 57.793 56.048 -0.425 0.000 1.315 253 H CB -0.088 29.283 29.762 -0.652 0.000 1.382 253 H HN 0.667 nan 8.280 nan 0.000 0.523 254 F N -0.801 118.976 119.950 -0.288 0.000 2.750 254 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 254 F C 1.607 177.081 175.800 -0.543 0.000 1.138 254 F CA -0.075 57.498 58.000 -0.711 0.000 1.346 254 F CB -0.343 38.057 39.000 -0.999 0.000 0.965 254 F HN 0.263 nan 8.300 nan 0.000 0.514 255 H N 0.596 119.563 119.070 -0.171 0.000 2.457 255 H HA -0.231 4.325 4.556 -0.000 0.000 0.297 255 H C 2.451 177.743 175.328 -0.059 0.000 1.092 255 H CA 2.274 58.292 56.048 -0.049 0.000 1.309 255 H CB -0.264 29.489 29.762 -0.014 0.000 1.382 255 H HN 0.397 nan 8.280 nan 0.000 0.535 256 H N -1.359 117.499 119.070 -0.353 0.000 2.559 256 H HA -0.108 4.448 4.556 -0.000 0.000 0.273 256 H C 0.757 175.929 175.328 -0.260 0.000 1.000 256 H CA 0.699 56.574 56.048 -0.289 0.000 1.195 256 H CB -0.529 29.143 29.762 -0.150 0.000 1.368 256 H HN 0.384 nan 8.280 nan 0.000 0.592 257 Y N 1.153 120.866 120.300 -0.978 0.000 2.457 257 Y HA 0.207 4.757 4.550 -0.000 0.000 0.292 257 Y C 2.842 178.328 175.900 -0.690 0.000 1.125 257 Y CA 0.348 57.601 58.100 -1.411 0.000 1.254 257 Y CB -0.657 36.917 38.460 -1.476 0.000 1.012 257 Y HN 0.400 nan 8.280 nan 0.000 0.555 258 A N 0.109 122.805 122.820 -0.208 0.000 1.940 258 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 258 A C 2.341 179.934 177.584 0.016 0.000 1.176 258 A CA 1.752 53.763 52.037 -0.043 0.000 0.631 258 A CB -0.891 18.059 19.000 -0.083 0.000 0.814 258 A HN 0.297 nan 8.150 nan 0.000 0.446 259 A N -1.588 121.259 122.820 0.044 0.000 2.238 259 A HA 0.433 4.753 4.320 -0.000 0.000 0.208 259 A C 0.242 177.996 177.584 0.284 0.000 1.177 259 A CA -0.359 51.760 52.037 0.137 0.000 0.804 259 A CB -0.434 18.633 19.000 0.112 0.000 0.823 259 A HN 0.262 nan 8.150 nan 0.000 0.482 260 F N 1.335 121.285 119.950 -0.001 0.000 2.496 260 F HA 0.278 4.804 4.527 -0.001 0.000 0.344 260 F C 1.451 177.266 175.800 0.025 0.000 1.155 260 F CA -0.688 57.323 58.000 0.019 0.000 1.302 260 F CB 0.659 39.679 39.000 0.034 0.000 1.159 260 F HN 0.207 nan 8.300 nan 0.000 0.595 261 S N 0.798 116.587 115.700 0.147 0.000 2.669 261 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 261 S C 0.686 175.354 174.600 0.113 0.000 1.225 261 S CA -0.762 57.492 58.200 0.089 0.000 0.991 261 S CB 0.969 64.184 63.200 0.025 0.000 0.987 261 S HN 0.514 nan 8.310 nan 0.000 0.552 262 D N 1.298 121.745 120.400 0.079 0.000 2.116 262 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 262 D C 2.070 178.413 176.300 0.071 0.000 0.998 262 D CA 1.842 55.889 54.000 0.079 0.000 0.836 262 D CB -0.809 40.021 40.800 0.049 0.000 0.951 262 D HN 0.529 nan 8.370 nan 0.000 0.449 263 S N -0.010 115.714 115.700 0.040 0.000 2.353 263 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 263 S C 1.896 176.506 174.600 0.016 0.000 1.035 263 S CA 1.526 59.737 58.200 0.018 0.000 1.025 263 S CB -0.170 63.029 63.200 -0.002 0.000 0.902 263 S HN 0.273 nan 8.310 nan 0.000 0.440 264 Q N 0.509 120.308 119.800 -0.002 0.000 2.096 264 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 264 Q C 2.552 178.641 176.000 0.148 0.000 0.982 264 Q CA 1.498 57.269 55.803 -0.055 0.000 0.850 264 Q CB -0.453 28.106 28.738 -0.299 0.000 0.901 264 Q HN 0.694 nan 8.270 nan 0.000 0.422 265 A N 0.623 123.614 122.820 0.285 0.000 1.877 265 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 265 A C 2.397 180.042 177.584 0.101 0.000 1.186 265 A CA 1.550 53.815 52.037 0.381 0.000 0.620 265 A CB -0.879 18.342 19.000 0.369 0.000 0.822 265 A HN 0.215 nan 8.150 nan 0.000 0.443 266 V N -0.360 119.592 119.914 0.063 0.000 2.332 266 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 266 V C 2.588 178.649 176.094 -0.055 0.000 1.055 266 V CA 2.029 64.322 62.300 -0.011 0.000 1.038 266 V CB -0.790 31.039 31.823 0.010 0.000 0.651 266 V HN 0.377 nan 8.190 nan 0.000 0.450 267 V N 0.193 120.090 119.914 -0.028 0.000 2.295 267 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 267 V C 2.690 178.746 176.094 -0.063 0.000 1.049 267 V CA 2.165 64.446 62.300 -0.031 0.000 1.024 267 V CB -1.090 30.722 31.823 -0.019 0.000 0.648 267 V HN 0.573 nan 8.190 nan 0.000 0.447 268 A N -0.251 122.516 122.820 -0.089 0.000 1.933 268 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 268 A C 2.399 179.729 177.584 -0.424 0.000 1.175 268 A CA 2.008 53.939 52.037 -0.176 0.000 0.628 268 A CB -0.723 18.215 19.000 -0.103 0.000 0.814 268 A HN 0.571 nan 8.150 nan 0.000 0.444 269 A N -0.169 122.240 122.820 -0.685 0.000 1.898 269 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 269 A C 2.236 179.811 177.584 -0.016 0.000 1.181 269 A CA 1.465 53.133 52.037 -0.614 0.000 0.620 269 A CB -0.438 18.172 19.000 -0.649 0.000 0.819 269 A HN 0.540 nan 8.150 nan 0.000 0.442 270 R N -0.672 119.813 120.500 -0.025 0.000 2.096 270 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 270 R C 2.123 178.481 176.300 0.097 0.000 1.127 270 R CA 1.225 57.372 56.100 0.079 0.000 0.968 270 R CB -0.212 30.108 30.300 0.033 0.000 0.861 270 R HN 0.450 nan 8.270 nan 0.000 0.440 271 E N 0.946 121.162 120.200 0.026 0.000 2.031 271 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 271 E C 2.033 178.655 176.600 0.037 0.000 0.994 271 E CA 1.232 57.648 56.400 0.026 0.000 0.800 271 E CB -0.170 29.537 29.700 0.012 0.000 0.752 271 E HN 0.313 nan 8.360 nan 0.000 0.447 272 I N 0.410 121.007 120.570 0.045 0.000 2.208 272 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 272 I C 2.552 178.681 176.117 0.019 0.000 1.097 272 I CA 1.215 62.564 61.300 0.081 0.000 1.363 272 I CB -0.406 37.685 38.000 0.152 0.000 1.051 272 I HN 0.280 nan 8.210 nan 0.000 0.413 273 W N 2.729 123.906 121.300 -0.206 0.000 2.379 273 W HA -0.217 4.443 4.660 -0.001 0.000 0.307 273 W C 2.728 179.146 176.519 -0.168 0.000 1.200 273 W CA 1.641 58.772 57.345 -0.355 0.000 1.297 273 W CB -0.282 28.944 29.460 -0.391 0.000 1.140 273 W HN 0.099 nan 8.180 nan 0.000 0.507 274 R N 0.501 120.969 120.500 -0.054 0.000 2.092 274 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 274 R C 2.362 178.589 176.300 -0.121 0.000 1.119 274 R CA 2.442 58.482 56.100 -0.100 0.000 0.970 274 R CB -0.626 29.694 30.300 0.033 0.000 0.864 274 R HN 0.183 nan 8.270 nan 0.000 0.440 275 T N -2.746 111.767 114.554 -0.068 0.000 3.057 275 T HA 0.176 4.526 4.350 -0.000 0.000 0.254 275 T C 1.651 176.369 174.700 0.029 0.000 1.094 275 T CA 0.394 62.479 62.100 -0.026 0.000 1.088 275 T CB 0.142 69.000 68.868 -0.018 0.000 0.934 275 T HN 0.227 nan 8.240 nan 0.000 0.497 276 I N 0.161 120.730 120.570 -0.000 0.000 3.738 276 I HA 0.196 4.366 4.170 -0.000 0.000 0.250 276 I C 2.050 178.102 176.117 -0.108 0.000 1.117 276 I CA -0.261 61.119 61.300 0.134 0.000 1.624 276 I CB -0.001 38.119 38.000 0.199 0.000 1.637 276 I HN -0.022 nan 8.210 nan 0.000 0.431 277 N N 1.671 120.178 118.700 -0.321 0.000 2.104 277 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 277 N C 1.819 176.774 175.510 -0.926 0.000 1.024 277 N CA 1.390 54.096 53.050 -0.572 0.000 0.853 277 N CB -0.415 37.741 38.487 -0.551 0.000 1.008 277 N HN 0.285 nan 8.380 nan 0.000 0.424 278 R N 0.868 120.589 120.500 -1.298 0.000 2.075 278 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 278 R C -0.759 175.242 176.300 -0.498 0.000 1.126 278 R CA 1.000 56.426 56.100 -1.124 0.000 0.963 278 R CB -0.678 28.956 30.300 -1.109 0.000 0.858 278 R HN 0.177 nan 8.270 nan 0.000 0.435 279 P HA -0.083 nan 4.420 nan 0.000 0.216 279 P C 0.420 177.614 177.300 -0.178 0.000 1.153 279 P CA 1.205 64.231 63.100 -0.124 0.000 0.848 279 P CB -0.118 31.621 31.700 0.065 0.000 0.787 280 N N -0.525 117.924 118.700 -0.419 0.000 2.166 280 N HA -0.153 4.586 4.740 -0.000 0.000 0.186 280 N C 1.537 176.830 175.510 -0.361 0.000 1.019 280 N CA 0.911 53.542 53.050 -0.699 0.000 0.856 280 N CB -0.939 36.868 38.487 -1.134 0.000 0.993 280 N HN -0.075 nan 8.380 nan 0.000 0.426 281 L N -0.128 120.909 121.223 -0.310 0.000 2.027 281 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 281 L C 1.974 178.789 176.870 -0.092 0.000 1.074 281 L CA 1.399 56.136 54.840 -0.171 0.000 0.745 281 L CB -0.728 41.230 42.059 -0.168 0.000 0.898 281 L HN 0.032 nan 8.230 nan 0.000 0.433 282 V N -0.262 119.587 119.914 -0.108 0.000 2.453 282 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 282 V C 2.380 178.454 176.094 -0.033 0.000 1.048 282 V CA 1.944 64.212 62.300 -0.054 0.000 1.049 282 V CB -0.532 31.258 31.823 -0.055 0.000 0.672 282 V HN 0.510 nan 8.190 nan 0.000 0.457 283 E N -0.228 119.949 120.200 -0.038 0.000 2.140 283 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 283 E C 1.693 178.292 176.600 -0.002 0.000 0.973 283 E CA 0.831 57.229 56.400 -0.002 0.000 0.829 283 E CB 0.033 29.757 29.700 0.040 0.000 0.781 283 E HN 0.583 nan 8.360 nan 0.000 0.466 284 N N 0.261 118.941 118.700 -0.034 0.000 2.646 284 N HA 0.118 4.858 4.740 -0.000 0.000 0.214 284 N C 2.008 177.514 175.510 -0.006 0.000 1.042 284 N CA 0.339 53.376 53.050 -0.022 0.000 0.925 284 N CB 0.269 38.728 38.487 -0.046 0.000 1.383 284 N HN 0.038 nan 8.380 nan 0.000 0.439 285 I N 1.816 122.375 120.570 -0.020 0.000 2.133 285 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 285 I C 2.341 178.556 176.117 0.163 0.000 1.074 285 I CA 0.992 62.325 61.300 0.055 0.000 1.342 285 I CB -0.365 37.643 38.000 0.014 0.000 1.053 285 I HN -0.014 nan 8.210 nan 0.000 0.404 286 L N 0.639 121.936 121.223 0.123 0.000 2.043 286 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 286 L C -0.348 176.527 176.870 0.008 0.000 1.075 286 L CA 1.768 56.666 54.840 0.097 0.000 0.752 286 L CB -1.515 40.571 42.059 0.044 0.000 0.891 286 L HN 0.174 nan 8.230 nan 0.000 0.432 287 P HA -0.146 nan 4.420 nan 0.000 0.223 287 P C 1.302 178.598 177.300 -0.007 0.000 1.144 287 P CA 1.487 64.583 63.100 -0.007 0.000 0.783 287 P CB -0.157 31.545 31.700 0.002 0.000 0.771 288 T N -4.603 109.966 114.554 0.025 0.000 3.065 288 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 288 T C 1.809 176.501 174.700 -0.013 0.000 1.099 288 T CA -0.101 62.021 62.100 0.037 0.000 1.063 288 T CB -0.387 68.541 68.868 0.099 0.000 0.948 288 T HN -0.003 nan 8.240 nan 0.000 0.506 289 R N 1.887 122.276 120.500 -0.186 0.000 2.105 289 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 289 R C -0.840 175.292 176.300 -0.279 0.000 1.135 289 R CA 1.427 57.195 56.100 -0.554 0.000 0.967 289 R CB -1.191 28.497 30.300 -1.020 0.000 0.861 289 R HN 0.351 nan 8.270 nan 0.000 0.442 290 P HA -0.147 nan 4.420 nan 0.000 0.218 290 P C 0.376 177.739 177.300 0.105 0.000 1.146 290 P CA 1.422 64.529 63.100 0.013 0.000 0.813 290 P CB -0.029 31.697 31.700 0.045 0.000 0.778 291 R N -1.107 119.416 120.500 0.038 0.000 2.300 291 R HA 0.292 4.631 4.340 -0.000 0.000 0.199 291 R C 0.783 177.107 176.300 0.039 0.000 0.920 291 R CA -0.182 55.946 56.100 0.047 0.000 1.046 291 R CB -0.051 30.264 30.300 0.025 0.000 0.984 291 R HN 0.108 nan 8.270 nan 0.000 0.493 292 A N 0.858 123.691 122.820 0.022 0.000 2.511 292 A HA 0.065 4.384 4.320 -0.000 0.000 0.242 292 A C 1.092 178.638 177.584 -0.063 0.000 1.069 292 A CA 0.042 52.075 52.037 -0.005 0.000 0.763 292 A CB 0.424 19.440 19.000 0.027 0.000 1.001 292 A HN 0.155 nan 8.150 nan 0.000 0.498 293 T N 1.502 115.919 114.554 -0.228 0.000 2.674 293 T HA -0.035 4.314 4.350 -0.000 0.000 0.265 293 T C 0.521 175.092 174.700 -0.215 0.000 1.039 293 T CA 1.679 63.565 62.100 -0.356 0.000 1.150 293 T CB -0.280 67.963 68.868 -1.042 0.000 0.864 293 T HN 0.508 nan 8.240 nan 0.000 0.427 294 L N 1.222 122.306 121.223 -0.231 0.000 2.410 294 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 294 L C -1.385 175.451 176.870 -0.056 0.000 0.983 294 L CA -0.853 53.942 54.840 -0.075 0.000 0.822 294 L CB 2.130 44.211 42.059 0.037 0.000 1.285 294 L HN -0.135 nan 8.230 nan 0.000 0.409 295 V N 6.071 125.938 119.914 -0.078 0.000 2.417 295 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 295 V C -0.197 175.843 176.094 -0.089 0.000 1.024 295 V CA -0.510 61.765 62.300 -0.042 0.000 0.861 295 V CB 1.600 33.361 31.823 -0.102 0.000 0.985 295 V HN 0.581 nan 8.190 nan 0.000 0.436 296 L N 6.150 127.346 121.223 -0.044 0.000 2.262 296 L HA 0.547 4.886 4.340 -0.000 0.000 0.288 296 L C 0.393 177.258 176.870 -0.008 0.000 1.035 296 L CA -0.422 54.358 54.840 -0.101 0.000 0.820 296 L CB 0.776 42.764 42.059 -0.117 0.000 1.204 296 L HN 0.517 nan 8.230 nan 0.000 0.424 297 R N 3.571 124.056 120.500 -0.026 0.000 2.216 297 R HA 0.325 4.664 4.340 -0.000 0.000 0.332 297 R C -0.558 175.776 176.300 0.055 0.000 1.056 297 R CA -0.475 55.639 56.100 0.023 0.000 0.901 297 R CB 1.054 31.353 30.300 -0.000 0.000 1.039 297 R HN 0.459 nan 8.270 nan 0.000 0.456 298 K N 2.535 123.006 120.400 0.118 0.000 2.213 298 K HA 0.159 4.479 4.320 -0.000 0.000 0.270 298 K C -0.651 176.063 176.600 0.190 0.000 1.002 298 K CA -0.713 55.686 56.287 0.185 0.000 0.868 298 K CB 1.286 33.980 32.500 0.325 0.000 1.093 298 K HN 0.393 nan 8.250 nan 0.000 0.454 299 D N 0.820 121.315 120.400 0.158 0.000 2.398 299 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 299 D C 1.292 177.718 176.300 0.209 0.000 1.227 299 D CA -0.016 54.061 54.000 0.129 0.000 0.980 299 D CB 0.678 41.536 40.800 0.097 0.000 1.106 299 D HN 0.553 nan 8.370 nan 0.000 0.493 300 A N 0.922 123.824 122.820 0.137 0.000 1.986 300 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 300 A C 1.430 179.195 177.584 0.302 0.000 1.171 300 A CA 2.019 54.161 52.037 0.174 0.000 0.640 300 A CB -0.576 18.466 19.000 0.070 0.000 0.811 300 A HN 0.669 nan 8.150 nan 0.000 0.451 301 D N -3.101 117.425 120.400 0.209 0.000 2.336 301 D HA -0.084 4.556 4.640 -0.000 0.000 0.229 301 D C 0.595 177.033 176.300 0.229 0.000 1.061 301 D CA 0.690 54.811 54.000 0.202 0.000 0.875 301 D CB -0.658 40.221 40.800 0.131 0.000 0.904 301 D HN 0.657 nan 8.370 nan 0.000 0.525 302 H N -1.328 117.812 119.070 0.117 0.000 4.089 302 H HA -0.168 4.388 4.556 -0.000 0.000 0.142 302 H C 0.077 175.399 175.328 -0.010 0.000 0.778 302 H CA 0.983 56.959 56.048 -0.120 0.000 1.258 302 H CB -1.890 27.636 29.762 -0.393 0.000 0.810 302 H HN 0.440 nan 8.280 nan 0.000 0.487 303 S N 1.405 117.188 115.700 0.138 0.000 2.565 303 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 303 S C 0.569 175.228 174.600 0.098 0.000 1.326 303 S CA -0.739 57.524 58.200 0.105 0.000 1.045 303 S CB 1.372 64.624 63.200 0.086 0.000 0.918 303 S HN 0.291 nan 8.310 nan 0.000 0.505 304 I N 3.380 123.999 120.570 0.081 0.000 2.329 304 I HA 0.169 4.338 4.170 -0.000 0.000 0.295 304 I C 0.541 176.676 176.117 0.029 0.000 1.109 304 I CA -0.255 61.069 61.300 0.040 0.000 1.297 304 I CB -0.002 37.997 38.000 -0.001 0.000 1.433 304 I HN 0.698 nan 8.210 nan 0.000 0.509 305 N N 6.614 125.333 118.700 0.032 0.000 2.200 305 N HA 0.264 5.004 4.740 -0.000 0.000 0.224 305 N C -0.242 175.289 175.510 0.035 0.000 1.179 305 N CA -0.023 53.053 53.050 0.043 0.000 0.877 305 N CB 0.823 39.342 38.487 0.053 0.000 1.072 305 N HN 0.554 nan 8.380 nan 0.000 0.519 306 R N 0.077 120.578 120.500 0.001 0.000 2.579 306 R HA 0.432 4.772 4.340 -0.000 0.000 0.260 306 R C -1.657 174.605 176.300 -0.063 0.000 1.103 306 R CA -0.566 55.538 56.100 0.005 0.000 0.942 306 R CB 1.498 31.807 30.300 0.015 0.000 1.251 306 R HN -0.125 nan 8.270 nan 0.000 0.450 307 L N 1.484 122.679 121.223 -0.045 0.000 2.388 307 L HA 0.615 4.955 4.340 -0.000 0.000 0.264 307 L C -0.520 176.375 176.870 0.042 0.000 0.998 307 L CA -0.605 54.142 54.840 -0.155 0.000 0.817 307 L CB 1.997 43.720 42.059 -0.559 0.000 1.338 307 L HN 0.417 nan 8.230 nan 0.000 0.414 308 R N 1.969 122.457 120.500 -0.019 0.000 2.476 308 R HA 0.740 5.080 4.340 -0.000 0.000 0.305 308 R C -1.844 174.515 176.300 0.099 0.000 0.965 308 R CA -0.749 55.382 56.100 0.050 0.000 0.867 308 R CB 1.636 31.856 30.300 -0.133 0.000 1.176 308 R HN 0.586 nan 8.270 nan 0.000 0.447 309 L N 3.532 124.929 121.223 0.290 0.000 2.346 309 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 309 L C -0.627 176.436 176.870 0.321 0.000 1.007 309 L CA -0.444 54.576 54.840 0.300 0.000 0.818 309 L CB 1.625 43.954 42.059 0.450 0.000 1.284 309 L HN 0.556 nan 8.230 nan 0.000 0.424 310 R N 3.649 124.291 120.500 0.237 0.000 2.216 310 R HA 0.231 4.571 4.340 -0.000 0.000 0.332 310 R C 0.461 176.835 176.300 0.124 0.000 1.056 310 R CA -0.128 56.083 56.100 0.184 0.000 0.901 310 R CB 0.704 31.060 30.300 0.092 0.000 1.039 310 R HN 0.711 nan 8.270 nan 0.000 0.456 311 K N 2.641 123.096 120.400 0.093 0.000 2.361 311 K HA 0.171 4.490 4.320 -0.000 0.000 0.194 311 K C 0.357 176.972 176.600 0.025 0.000 1.032 311 K CA 0.291 56.628 56.287 0.082 0.000 1.048 311 K CB 0.649 33.202 32.500 0.089 0.000 0.842 311 K HN 0.291 nan 8.250 nan 0.000 0.526 312 L N 0.000 121.207 121.223 -0.026 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 312 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502