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 2a1t_1_D DATA FIRST_RESID 10 DATA SEQUENCE LGFSFEFTEQ QKEFQATARK FAREEIIPVA AEYDKTGEYP VPLIRRAWEL DATA SEQUENCE GLMNTHIPEN CGGLGLGTFD ACLISEELAY GCTGVQTAIE GNSLGQMPII DATA SEQUENCE IAGNDQQKKK YLGRMTEEPL MCAYCVTEPG AGSDVAGIKT KAEKKGDEYI DATA SEQUENCE INGQKMWITN GGKANWYFLL ARSDPDPKAP ANKAFTGFIV EADTPGIQIG DATA SEQUENCE RKELNMGQRC SDTRGIVFED VKVPKENVLI GDGAGFKVAM GAFDKTRPVV DATA SEQUENCE AAGAVGLAQR ALDEATKYAL ERKTFGKLLV EHQAISFMLA EMAMKVELAR DATA SEQUENCE MSYQRAAWEV DSGRRNTYYA SIAKAFAGDI ANQLATDAVQ ILGGNGFNTE DATA SEQUENCE YPVEKLMRDA KIYQIYEGTS QIQRLIVARE HIDKYKN 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.890 176.870 0.033 0.000 1.165 10 L CA 0.000 54.862 54.840 0.037 0.000 0.813 10 L CB 0.000 42.082 42.059 0.039 0.000 0.961 11 G N 0.916 109.744 108.800 0.047 0.000 2.535 11 G HA2 0.515 4.475 3.960 -0.000 0.000 0.662 11 G HA3 0.515 4.475 3.960 -0.000 0.000 0.662 11 G C -0.992 173.936 174.900 0.048 0.000 1.417 11 G CA -0.432 44.709 45.100 0.069 0.000 0.866 11 G HN 1.919 nan 8.290 nan 0.000 0.647 12 F N 1.091 120.944 119.950 -0.162 0.000 2.518 12 F HA 0.626 5.153 4.527 -0.000 0.000 0.359 12 F C 1.132 176.770 175.800 -0.270 0.000 1.118 12 F CA 0.654 58.477 58.000 -0.296 0.000 1.287 12 F CB 1.874 40.734 39.000 -0.233 0.000 1.132 12 F HN 0.489 nan 8.300 nan 0.000 0.587 13 S N 3.610 119.087 115.700 -0.372 0.000 2.614 13 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 13 S C -0.642 173.706 174.600 -0.419 0.000 1.161 13 S CA -0.531 57.528 58.200 -0.237 0.000 0.969 13 S CB 0.189 63.279 63.200 -0.185 0.000 1.059 13 S HN 0.366 nan 8.310 nan 0.000 0.482 14 F N 1.959 121.870 119.950 -0.066 0.000 2.850 14 F HA 0.456 4.983 4.527 -0.000 0.000 0.306 14 F C 0.903 176.653 175.800 -0.083 0.000 1.162 14 F CA -0.362 57.598 58.000 -0.067 0.000 1.327 14 F CB 0.562 39.529 39.000 -0.056 0.000 0.953 14 F HN 0.440 nan 8.300 nan 0.000 0.507 15 E N 0.635 120.867 120.200 0.054 0.000 2.199 15 E HA 0.299 4.649 4.350 -0.000 0.000 0.269 15 E C -0.773 175.888 176.600 0.102 0.000 0.899 15 E CA -0.705 55.697 56.400 0.003 0.000 0.772 15 E CB 1.601 31.302 29.700 0.002 0.000 1.155 15 E HN -0.125 nan 8.360 nan 0.000 0.408 16 F N 1.143 121.093 119.950 0.000 0.000 2.444 16 F HA 0.052 4.579 4.527 -0.000 0.000 0.331 16 F C 1.479 177.233 175.800 -0.077 0.000 1.167 16 F CA -0.690 57.290 58.000 -0.034 0.000 1.262 16 F CB 0.341 39.356 39.000 0.026 0.000 1.196 16 F HN 0.295 nan 8.300 nan 0.000 0.583 17 T N -1.268 113.321 114.554 0.058 0.000 2.926 17 T HA 0.017 4.367 4.350 -0.000 0.000 0.307 17 T C 1.078 175.767 174.700 -0.017 0.000 1.059 17 T CA -0.554 61.524 62.100 -0.037 0.000 1.122 17 T CB 0.865 69.645 68.868 -0.145 0.000 0.972 17 T HN 0.663 nan 8.240 nan 0.000 0.545 18 E N 0.890 121.074 120.200 -0.026 0.000 2.160 18 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 18 E C 1.881 178.439 176.600 -0.070 0.000 0.991 18 E CA 1.324 57.715 56.400 -0.016 0.000 0.810 18 E CB -0.075 29.616 29.700 -0.014 0.000 0.742 18 E HN 0.901 nan 8.360 nan 0.000 0.466 19 Q N 0.057 119.758 119.800 -0.164 0.000 2.020 19 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 19 Q C 2.252 177.914 176.000 -0.564 0.000 0.982 19 Q CA 1.738 57.344 55.803 -0.329 0.000 0.838 19 Q CB 0.046 28.545 28.738 -0.398 0.000 0.899 19 Q HN 0.346 nan 8.270 nan 0.000 0.423 20 Q N 0.058 119.551 119.800 -0.512 0.000 2.084 20 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 20 Q C 2.025 177.950 176.000 -0.125 0.000 0.978 20 Q CA 1.430 56.951 55.803 -0.471 0.000 0.844 20 Q CB 0.034 28.485 28.738 -0.477 0.000 0.898 20 Q HN 0.238 nan 8.270 nan 0.000 0.426 21 K N 0.690 121.120 120.400 0.049 0.000 2.074 21 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 21 K C 1.906 178.590 176.600 0.140 0.000 1.048 21 K CA 1.549 57.946 56.287 0.183 0.000 0.926 21 K CB -0.103 32.490 32.500 0.155 0.000 0.713 21 K HN 0.356 nan 8.250 nan 0.000 0.444 22 E N -0.057 120.205 120.200 0.103 0.000 2.107 22 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 22 E C 2.023 178.784 176.600 0.269 0.000 0.982 22 E CA 0.651 57.143 56.400 0.155 0.000 0.809 22 E CB -0.129 29.651 29.700 0.134 0.000 0.756 22 E HN 0.168 nan 8.360 nan 0.000 0.459 23 F N 1.925 121.880 119.950 0.007 0.000 2.065 23 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 23 F C 2.711 178.521 175.800 0.018 0.000 1.112 23 F CA 1.552 59.548 58.000 -0.006 0.000 1.212 23 F CB -1.201 37.779 39.000 -0.033 0.000 0.975 23 F HN 0.075 nan 8.300 nan 0.000 0.476 24 Q N 0.155 120.106 119.800 0.251 0.000 2.096 24 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 24 Q C 2.241 178.331 176.000 0.150 0.000 0.982 24 Q CA 1.785 57.700 55.803 0.187 0.000 0.850 24 Q CB -0.283 28.596 28.738 0.236 0.000 0.901 24 Q HN 0.323 nan 8.270 nan 0.000 0.422 25 A N 0.066 122.973 122.820 0.145 0.000 1.902 25 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 25 A C 2.239 179.881 177.584 0.096 0.000 1.181 25 A CA 1.867 53.968 52.037 0.107 0.000 0.623 25 A CB -0.977 18.081 19.000 0.097 0.000 0.818 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 T N 0.179 114.792 114.554 0.097 0.000 2.701 26 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 26 T C 2.300 177.061 174.700 0.101 0.000 1.040 26 T CA 1.686 63.829 62.100 0.072 0.000 1.147 26 T CB -0.583 68.296 68.868 0.019 0.000 0.865 26 T HN 0.612 nan 8.240 nan 0.000 0.426 27 A N 1.706 124.583 122.820 0.094 0.000 1.903 27 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 27 A C 2.271 179.952 177.584 0.161 0.000 1.191 27 A CA 2.385 54.503 52.037 0.134 0.000 0.638 27 A CB -0.672 18.393 19.000 0.108 0.000 0.823 27 A HN 0.465 nan 8.150 nan 0.000 0.451 28 R N -0.415 120.151 120.500 0.111 0.000 2.073 28 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 28 R C 2.308 178.653 176.300 0.076 0.000 1.120 28 R CA 1.681 57.821 56.100 0.066 0.000 0.967 28 R CB -0.267 30.049 30.300 0.027 0.000 0.862 28 R HN 0.576 nan 8.270 nan 0.000 0.436 29 K N -0.245 120.213 120.400 0.097 0.000 2.009 29 K HA -0.219 4.100 4.320 -0.000 0.000 0.210 29 K C 1.878 178.568 176.600 0.150 0.000 1.049 29 K CA 1.859 58.208 56.287 0.103 0.000 0.929 29 K CB -0.367 32.193 32.500 0.099 0.000 0.714 29 K HN 0.164 nan 8.250 nan 0.000 0.440 30 F N 1.158 121.123 119.950 0.025 0.000 2.216 30 F HA -0.108 4.418 4.527 -0.000 0.000 0.300 30 F C 1.888 177.713 175.800 0.042 0.000 1.085 30 F CA 1.259 59.276 58.000 0.028 0.000 1.326 30 F CB -0.492 38.518 39.000 0.017 0.000 1.027 30 F HN 0.142 nan 8.300 nan 0.000 0.497 31 A N 0.740 123.549 122.820 -0.018 0.000 1.855 31 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 31 A C 2.279 179.829 177.584 -0.057 0.000 1.191 31 A CA 1.287 53.269 52.037 -0.091 0.000 0.613 31 A CB -0.483 18.554 19.000 0.061 0.000 0.829 31 A HN 0.279 nan 8.150 nan 0.000 0.442 32 R N -0.282 120.225 120.500 0.012 0.000 2.115 32 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 32 R C 1.788 178.088 176.300 0.001 0.000 1.100 32 R CA 1.586 57.711 56.100 0.041 0.000 0.980 32 R CB -0.717 29.612 30.300 0.048 0.000 0.875 32 R HN 0.745 nan 8.270 nan 0.000 0.445 33 E N 0.242 120.430 120.200 -0.020 0.000 2.127 33 E HA -0.007 4.342 4.350 -0.000 0.000 0.191 33 E C 1.308 177.884 176.600 -0.041 0.000 0.964 33 E CA 0.589 56.986 56.400 -0.005 0.000 0.832 33 E CB 0.433 30.156 29.700 0.037 0.000 0.790 33 E HN 0.325 nan 8.360 nan 0.000 0.465 34 E N -0.734 119.380 120.200 -0.143 0.000 2.364 34 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 34 E C 1.777 178.225 176.600 -0.254 0.000 0.888 34 E CA 0.036 56.330 56.400 -0.177 0.000 0.989 34 E CB 0.529 30.140 29.700 -0.148 0.000 0.985 34 E HN 0.179 nan 8.360 nan 0.000 0.499 35 I N 0.997 121.337 120.570 -0.384 0.000 2.270 35 I HA -0.147 4.023 4.170 -0.000 0.000 0.239 35 I C 2.292 178.351 176.117 -0.097 0.000 1.080 35 I CA 0.665 61.807 61.300 -0.263 0.000 1.383 35 I CB -0.050 37.760 38.000 -0.317 0.000 1.097 35 I HN 0.031 nan 8.210 nan 0.000 0.420 36 I N 1.317 121.842 120.570 -0.076 0.000 2.113 36 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 36 I C -0.462 175.642 176.117 -0.023 0.000 1.064 36 I CA 1.887 63.169 61.300 -0.031 0.000 1.320 36 I CB -1.653 36.348 38.000 0.001 0.000 1.028 36 I HN 0.192 nan 8.210 nan 0.000 0.406 37 P HA -0.113 nan 4.420 nan 0.000 0.225 37 P C 1.223 178.511 177.300 -0.020 0.000 1.148 37 P CA 1.125 64.214 63.100 -0.019 0.000 0.779 37 P CB -0.089 31.601 31.700 -0.016 0.000 0.780 38 V N -5.688 114.226 119.914 0.001 0.000 3.477 38 V HA 0.507 4.627 4.120 -0.000 0.000 0.297 38 V C 1.806 177.943 176.094 0.072 0.000 1.433 38 V CA 0.531 62.834 62.300 0.006 0.000 1.052 38 V CB -0.705 31.133 31.823 0.023 0.000 0.895 38 V HN -0.055 nan 8.190 nan 0.000 0.438 39 A N 1.155 124.015 122.820 0.066 0.000 1.972 39 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 39 A C 2.374 179.995 177.584 0.061 0.000 1.169 39 A CA 2.080 54.168 52.037 0.086 0.000 0.635 39 A CB -0.580 18.430 19.000 0.017 0.000 0.810 39 A HN 1.020 nan 8.150 nan 0.000 0.446 40 A N -0.608 122.218 122.820 0.009 0.000 1.897 40 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 40 A C 1.954 179.527 177.584 -0.019 0.000 1.181 40 A CA 1.816 53.846 52.037 -0.011 0.000 0.620 40 A CB -0.398 18.580 19.000 -0.036 0.000 0.821 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 E N -0.223 119.943 120.200 -0.055 0.000 2.049 41 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 41 E C 1.668 178.199 176.600 -0.115 0.000 1.007 41 E CA 1.811 58.136 56.400 -0.126 0.000 0.809 41 E CB -0.610 28.956 29.700 -0.223 0.000 0.749 41 E HN 0.736 nan 8.360 nan 0.000 0.450 42 Y N 0.054 120.340 120.300 -0.024 0.000 2.274 42 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 42 Y C 2.241 178.133 175.900 -0.013 0.000 1.145 42 Y CA 1.395 59.485 58.100 -0.017 0.000 1.203 42 Y CB -0.192 38.252 38.460 -0.027 0.000 0.984 42 Y HN 0.204 nan 8.280 nan 0.000 0.533 43 D N -0.347 120.128 120.400 0.125 0.000 2.219 43 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 43 D C 2.105 178.426 176.300 0.036 0.000 0.970 43 D CA 1.282 55.319 54.000 0.063 0.000 0.851 43 D CB 0.192 41.009 40.800 0.028 0.000 0.943 43 D HN -0.047 nan 8.370 nan 0.000 0.488 44 K N -1.110 119.301 120.400 0.018 0.000 2.044 44 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 44 K C 2.525 179.129 176.600 0.006 0.000 1.045 44 K CA 1.477 57.762 56.287 -0.004 0.000 0.951 44 K CB -1.108 31.376 32.500 -0.026 0.000 0.738 44 K HN 0.561 nan 8.250 nan 0.000 0.443 45 T N -2.489 112.071 114.554 0.010 0.000 3.055 45 T HA 0.128 4.478 4.350 -0.000 0.000 0.265 45 T C 1.637 176.374 174.700 0.062 0.000 1.111 45 T CA 0.937 63.050 62.100 0.023 0.000 1.118 45 T CB -0.249 68.621 68.868 0.004 0.000 0.909 45 T HN 0.597 nan 8.240 nan 0.000 0.501 46 G N 1.648 110.502 108.800 0.089 0.000 2.225 46 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 46 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 46 G C -0.202 174.785 174.900 0.145 0.000 1.024 46 G CA 0.497 45.661 45.100 0.106 0.000 0.784 46 G HN 0.948 nan 8.290 nan 0.000 0.507 47 E N -0.573 119.747 120.200 0.200 0.000 2.331 47 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 47 E C -0.094 176.673 176.600 0.279 0.000 1.036 47 E CA -1.102 55.445 56.400 0.245 0.000 0.864 47 E CB 0.423 30.277 29.700 0.256 0.000 1.035 47 E HN 0.252 nan 8.360 nan 0.000 0.408 48 Y N 5.891 126.241 120.300 0.085 0.000 2.544 48 Y HA 0.126 4.675 4.550 -0.000 0.000 0.330 48 Y C -1.794 174.059 175.900 -0.077 0.000 1.136 48 Y CA -2.072 56.027 58.100 -0.002 0.000 1.417 48 Y CB 0.857 39.318 38.460 0.002 0.000 1.229 48 Y HN 0.393 nan 8.280 nan 0.000 0.532 49 P HA 0.028 nan 4.420 nan 0.000 0.231 49 P C 0.521 177.570 177.300 -0.418 0.000 1.811 49 P CA 0.230 62.835 63.100 -0.824 0.000 1.051 49 P CB 0.211 31.247 31.700 -1.106 0.000 1.951 50 V N 3.721 123.557 119.914 -0.130 0.000 2.237 50 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 50 V C -0.067 176.033 176.094 0.010 0.000 1.046 50 V CA 2.231 64.525 62.300 -0.010 0.000 1.007 50 V CB -2.408 29.470 31.823 0.092 0.000 0.638 50 V HN 0.330 nan 8.190 nan 0.000 0.445 51 P HA -0.183 nan 4.420 nan 0.000 0.217 51 P C 1.855 179.221 177.300 0.111 0.000 1.151 51 P CA 1.681 64.838 63.100 0.094 0.000 0.849 51 P CB -0.107 31.674 31.700 0.135 0.000 0.787 52 L N -1.415 119.863 121.223 0.091 0.000 2.093 52 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 52 L C 2.817 179.801 176.870 0.190 0.000 1.085 52 L CA 1.146 56.109 54.840 0.204 0.000 0.755 52 L CB -0.799 41.309 42.059 0.082 0.000 0.904 52 L HN -0.148 nan 8.230 nan 0.000 0.435 53 I N -0.405 120.188 120.570 0.040 0.000 2.202 53 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 53 I C 2.852 179.016 176.117 0.079 0.000 1.091 53 I CA 1.172 62.489 61.300 0.028 0.000 1.368 53 I CB -0.325 37.640 38.000 -0.058 0.000 1.058 53 I HN 0.229 nan 8.210 nan 0.000 0.410 54 R N 0.916 121.453 120.500 0.061 0.000 2.105 54 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 54 R C 2.490 178.886 176.300 0.160 0.000 1.135 54 R CA 1.277 57.435 56.100 0.096 0.000 0.967 54 R CB -0.021 30.303 30.300 0.040 0.000 0.861 54 R HN 0.225 nan 8.270 nan 0.000 0.442 55 R N 0.062 120.617 120.500 0.091 0.000 2.066 55 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 55 R C 2.252 178.411 176.300 -0.235 0.000 1.131 55 R CA 1.385 57.477 56.100 -0.014 0.000 0.955 55 R CB -0.805 29.538 30.300 0.073 0.000 0.851 55 R HN 0.299 nan 8.270 nan 0.000 0.432 56 A N 0.193 122.822 122.820 -0.318 0.000 1.940 56 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 56 A C 2.031 179.518 177.584 -0.162 0.000 1.176 56 A CA 1.371 53.144 52.037 -0.441 0.000 0.631 56 A CB -0.840 18.060 19.000 -0.167 0.000 0.814 56 A HN 0.580 nan 8.150 nan 0.000 0.446 57 W N 0.822 122.019 121.300 -0.172 0.000 2.381 57 W HA -0.125 4.535 4.660 -0.000 0.000 0.301 57 W C 1.907 178.354 176.519 -0.121 0.000 1.205 57 W CA 1.781 59.058 57.345 -0.113 0.000 1.285 57 W CB -0.103 29.320 29.460 -0.061 0.000 1.133 57 W HN 0.462 nan 8.180 nan 0.000 0.521 58 E N 0.176 120.404 120.200 0.047 0.000 2.153 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 58 E C 2.076 178.511 176.600 -0.275 0.000 0.988 58 E CA 1.564 57.875 56.400 -0.148 0.000 0.811 58 E CB -0.495 29.218 29.700 0.022 0.000 0.746 58 E HN 0.372 nan 8.360 nan 0.000 0.466 59 L N -0.913 120.141 121.223 -0.283 0.000 2.418 59 L HA 0.106 4.445 4.340 -0.000 0.000 0.218 59 L C 1.423 178.103 176.870 -0.316 0.000 1.125 59 L CA 0.541 55.205 54.840 -0.293 0.000 0.835 59 L CB -0.035 41.811 42.059 -0.355 0.000 0.953 59 L HN 0.328 nan 8.230 nan 0.000 0.454 60 G N 0.055 108.640 108.800 -0.359 0.000 2.134 60 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 60 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 60 G C 0.554 175.271 174.900 -0.305 0.000 0.993 60 G CA -0.038 44.843 45.100 -0.366 0.000 0.669 60 G HN 0.275 nan 8.290 nan 0.000 0.519 61 L N -0.751 120.321 121.223 -0.251 0.000 2.567 61 L HA 0.515 4.855 4.340 -0.000 0.000 0.225 61 L C 1.532 178.346 176.870 -0.095 0.000 1.119 61 L CA 0.285 55.013 54.840 -0.187 0.000 0.871 61 L CB 0.111 42.071 42.059 -0.165 0.000 1.036 61 L HN 0.498 nan 8.230 nan 0.000 0.459 62 M N -0.552 119.012 119.600 -0.060 0.000 2.811 62 M HA 0.298 4.778 4.480 -0.000 0.000 0.303 62 M C -0.155 176.169 176.300 0.040 0.000 1.227 62 M CA -0.439 54.883 55.300 0.035 0.000 0.874 62 M CB 1.266 33.946 32.600 0.134 0.000 1.681 62 M HN 0.053 nan 8.290 nan 0.000 0.500 63 N N 0.556 119.315 118.700 0.098 0.000 2.708 63 N HA -0.192 4.547 4.740 -0.000 0.000 0.251 63 N C 0.580 176.135 175.510 0.076 0.000 1.017 63 N CA 1.120 54.242 53.050 0.120 0.000 0.742 63 N CB -1.876 36.706 38.487 0.157 0.000 0.943 63 N HN 0.932 nan 8.380 nan 0.000 0.539 64 T N -4.109 110.462 114.554 0.030 0.000 3.035 64 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 64 T C 1.338 175.985 174.700 -0.088 0.000 1.109 64 T CA 0.900 62.957 62.100 -0.071 0.000 1.119 64 T CB -0.080 68.703 68.868 -0.142 0.000 0.900 64 T HN 0.480 nan 8.240 nan 0.000 0.503 65 H N 0.781 119.870 119.070 0.032 0.000 2.448 65 H HA 0.311 4.867 4.556 -0.000 0.000 0.292 65 H C 0.955 176.306 175.328 0.038 0.000 1.035 65 H CA 0.150 56.219 56.048 0.036 0.000 1.349 65 H CB -0.055 29.727 29.762 0.034 0.000 1.425 65 H HN 0.392 nan 8.280 nan 0.000 0.539 66 I N 4.756 125.428 120.570 0.170 0.000 3.114 66 I HA -0.124 4.046 4.170 -0.000 0.000 0.320 66 I C -1.897 174.267 176.117 0.079 0.000 1.230 66 I CA -0.814 60.558 61.300 0.120 0.000 1.440 66 I CB 0.107 38.175 38.000 0.115 0.000 1.334 66 I HN -0.010 nan 8.210 nan 0.000 0.532 67 P HA 0.098 nan 4.420 nan 0.000 0.274 67 P C 0.203 177.523 177.300 0.033 0.000 1.246 67 P CA -0.270 62.858 63.100 0.047 0.000 0.795 67 P CB 0.709 32.434 31.700 0.042 0.000 1.006 68 E N 0.946 121.159 120.200 0.022 0.000 2.077 68 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 68 E C 1.358 177.965 176.600 0.013 0.000 0.989 68 E CA 1.739 58.147 56.400 0.013 0.000 0.800 68 E CB -0.612 29.093 29.700 0.008 0.000 0.746 68 E HN 0.644 nan 8.360 nan 0.000 0.452 69 N N -0.325 118.384 118.700 0.014 0.000 2.666 69 N HA -0.101 4.639 4.740 -0.000 0.000 0.194 69 N C 0.602 176.122 175.510 0.017 0.000 1.220 69 N CA 0.571 53.629 53.050 0.013 0.000 0.928 69 N CB 0.030 38.524 38.487 0.011 0.000 0.997 69 N HN -0.014 nan 8.380 nan 0.000 0.447 70 C N -0.655 118.660 119.300 0.025 0.000 3.240 70 C HA 0.586 5.046 4.460 -0.000 0.000 0.271 70 C C 1.510 176.522 174.990 0.037 0.000 1.534 70 C CA -0.152 58.885 59.018 0.033 0.000 1.796 70 C CB -0.732 27.037 27.740 0.048 0.000 2.892 70 C HN 0.711 nan 8.230 nan 0.000 0.566 71 G N 1.277 110.091 108.800 0.023 0.000 2.153 71 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.252 71 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.252 71 G C 0.429 175.334 174.900 0.008 0.000 0.994 71 G CA 0.330 45.439 45.100 0.015 0.000 0.698 71 G HN 0.803 nan 8.290 nan 0.000 0.521 72 G N -1.602 107.208 108.800 0.017 0.000 2.525 72 G HA2 0.603 4.563 3.960 -0.000 0.000 0.287 72 G HA3 0.603 4.563 3.960 -0.000 0.000 0.287 72 G C 0.776 175.669 174.900 -0.012 0.000 1.350 72 G CA -0.327 44.780 45.100 0.010 0.000 1.039 72 G HN 0.344 nan 8.290 nan 0.000 0.513 73 L N 0.183 121.394 121.223 -0.021 0.000 2.513 73 L HA 0.301 4.641 4.340 -0.000 0.000 0.222 73 L C 2.039 178.913 176.870 0.006 0.000 1.096 73 L CA 0.808 55.636 54.840 -0.021 0.000 0.857 73 L CB -0.516 41.511 42.059 -0.054 0.000 1.026 73 L HN 0.976 nan 8.230 nan 0.000 0.469 74 G N 0.921 109.729 108.800 0.013 0.000 2.359 74 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.298 74 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.298 74 G C -0.149 174.761 174.900 0.016 0.000 1.030 74 G CA 0.066 45.181 45.100 0.025 0.000 1.149 74 G HN 0.090 nan 8.290 nan 0.000 0.512 75 L N -0.028 121.186 121.223 -0.015 0.000 2.365 75 L HA 0.889 5.228 4.340 -0.000 0.000 0.267 75 L C 1.391 178.215 176.870 -0.077 0.000 1.033 75 L CA -0.022 54.806 54.840 -0.019 0.000 0.802 75 L CB 0.992 43.057 42.059 0.010 0.000 1.267 75 L HN 0.354 nan 8.230 nan 0.000 0.457 76 G N -0.472 108.315 108.800 -0.021 0.000 2.616 76 G HA2 0.346 4.306 3.960 -0.000 0.000 0.268 76 G HA3 0.346 4.306 3.960 -0.000 0.000 0.268 76 G C 0.579 175.486 174.900 0.010 0.000 1.213 76 G CA 0.035 45.150 45.100 0.025 0.000 0.926 76 G HN 0.644 nan 8.290 nan 0.000 0.523 77 T N 0.045 114.695 114.554 0.160 0.000 2.867 77 T HA -0.123 4.226 4.350 -0.000 0.000 0.268 77 T C 1.884 176.701 174.700 0.195 0.000 1.057 77 T CA 1.195 63.435 62.100 0.233 0.000 1.136 77 T CB -0.280 68.736 68.868 0.246 0.000 0.874 77 T HN 0.382 nan 8.240 nan 0.000 0.466 78 F N 2.171 122.163 119.950 0.071 0.000 2.171 78 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 78 F C 2.047 177.865 175.800 0.030 0.000 1.090 78 F CA 1.217 59.263 58.000 0.077 0.000 1.293 78 F CB -0.045 38.988 39.000 0.056 0.000 1.013 78 F HN 0.106 nan 8.300 nan 0.000 0.486 79 D N 0.469 121.027 120.400 0.263 0.000 2.097 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 79 D C 2.408 178.760 176.300 0.087 0.000 0.984 79 D CA 1.365 55.476 54.000 0.185 0.000 0.826 79 D CB -0.691 40.227 40.800 0.196 0.000 0.973 79 D HN 0.385 nan 8.370 nan 0.000 0.460 80 A N 0.920 123.749 122.820 0.016 0.000 1.917 80 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 80 A C 2.600 180.189 177.584 0.009 0.000 1.182 80 A CA 1.555 53.591 52.037 -0.002 0.000 0.633 80 A CB -1.047 17.970 19.000 0.029 0.000 0.819 80 A HN 0.347 nan 8.150 nan 0.000 0.448 81 C N -0.869 118.430 119.300 -0.002 0.000 2.446 81 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 81 C C 2.694 177.662 174.990 -0.037 0.000 1.275 81 C CA 1.051 60.033 59.018 -0.059 0.000 1.727 81 C CB -1.492 26.264 27.740 0.027 0.000 2.010 81 C HN 0.789 nan 8.230 nan 0.000 0.486 82 L N 0.212 121.431 121.223 -0.007 0.000 2.072 82 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 82 L C 2.120 179.029 176.870 0.065 0.000 1.079 82 L CA 1.840 56.708 54.840 0.047 0.000 0.752 82 L CB -1.100 40.918 42.059 -0.067 0.000 0.906 82 L HN 0.224 nan 8.230 nan 0.000 0.436 83 I N 1.076 121.680 120.570 0.057 0.000 2.118 83 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 83 I C 2.840 178.985 176.117 0.047 0.000 1.070 83 I CA 2.011 63.345 61.300 0.057 0.000 1.327 83 I CB -0.550 37.467 38.000 0.028 0.000 1.034 83 I HN 0.618 nan 8.210 nan 0.000 0.405 84 S N -0.304 115.405 115.700 0.014 0.000 2.436 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 84 S C 1.905 176.501 174.600 -0.007 0.000 1.014 84 S CA 0.953 59.159 58.200 0.010 0.000 0.950 84 S CB -0.339 62.858 63.200 -0.005 0.000 0.784 84 S HN 0.490 nan 8.310 nan 0.000 0.504 85 E N 1.000 121.173 120.200 -0.045 0.000 2.085 85 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 85 E C 1.819 178.460 176.600 0.069 0.000 0.994 85 E CA 1.479 57.865 56.400 -0.024 0.000 0.801 85 E CB -0.073 29.631 29.700 0.006 0.000 0.743 85 E HN 0.561 nan 8.360 nan 0.000 0.453 86 E N 0.634 120.882 120.200 0.079 0.000 2.031 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 86 E C 2.390 179.067 176.600 0.128 0.000 0.994 86 E CA 0.884 57.341 56.400 0.094 0.000 0.800 86 E CB -0.432 29.322 29.700 0.089 0.000 0.752 86 E HN 0.395 nan 8.360 nan 0.000 0.447 87 L N 0.654 121.946 121.223 0.115 0.000 2.012 87 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 87 L C 2.648 179.574 176.870 0.094 0.000 1.073 87 L CA 1.280 56.188 54.840 0.113 0.000 0.748 87 L CB -0.798 41.333 42.059 0.120 0.000 0.891 87 L HN 0.055 nan 8.230 nan 0.000 0.431 88 A N -0.294 122.579 122.820 0.089 0.000 1.917 88 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 88 A C 2.250 179.887 177.584 0.088 0.000 1.182 88 A CA 1.909 53.993 52.037 0.078 0.000 0.633 88 A CB -1.087 17.942 19.000 0.048 0.000 0.819 88 A HN 0.515 nan 8.150 nan 0.000 0.448 89 Y N 0.877 121.177 120.300 0.001 0.000 2.193 89 Y HA -0.168 4.382 4.550 -0.001 0.000 0.285 89 Y C 2.364 178.262 175.900 -0.004 0.000 1.166 89 Y CA 1.612 59.713 58.100 0.002 0.000 1.181 89 Y CB -0.663 37.805 38.460 0.013 0.000 0.976 89 Y HN 0.219 nan 8.280 nan 0.000 0.520 90 G N -1.425 107.466 108.800 0.152 0.000 2.394 90 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 90 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 90 G C -0.265 174.613 174.900 -0.037 0.000 1.176 90 G CA 0.855 45.975 45.100 0.033 0.000 0.786 90 G HN 0.459 nan 8.290 nan 0.000 0.533 91 C N 0.050 119.342 119.300 -0.013 0.000 3.135 91 C HA 0.437 4.897 4.460 -0.000 0.000 0.428 91 C C 1.499 176.502 174.990 0.022 0.000 0.972 91 C CA 0.091 59.102 59.018 -0.012 0.000 1.218 91 C CB 0.481 28.207 27.740 -0.023 0.000 1.595 91 C HN 0.497 nan 8.230 nan 0.000 0.576 92 T N 1.685 116.270 114.554 0.051 0.000 3.051 92 T HA 0.061 4.410 4.350 -0.000 0.000 0.269 92 T C 1.712 176.457 174.700 0.075 0.000 1.127 92 T CA 1.627 63.794 62.100 0.111 0.000 1.107 92 T CB -0.113 68.884 68.868 0.215 0.000 0.898 92 T HN 1.188 nan 8.240 nan 0.000 0.517 93 G N 1.445 110.261 108.800 0.027 0.000 2.404 93 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 93 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 93 G C 1.646 176.529 174.900 -0.029 0.000 1.174 93 G CA 0.863 45.966 45.100 0.005 0.000 0.780 93 G HN 0.538 nan 8.290 nan 0.000 0.537 94 V N -0.345 119.532 119.914 -0.061 0.000 2.591 94 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 94 V C 2.366 178.444 176.094 -0.025 0.000 1.053 94 V CA 2.451 64.690 62.300 -0.102 0.000 1.068 94 V CB 0.154 31.893 31.823 -0.141 0.000 0.689 94 V HN 0.364 nan 8.190 nan 0.000 0.462 95 Q N 0.188 120.002 119.800 0.024 0.000 2.079 95 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 95 Q C 2.239 178.276 176.000 0.062 0.000 0.974 95 Q CA 2.595 58.433 55.803 0.058 0.000 0.840 95 Q CB -0.587 28.200 28.738 0.082 0.000 0.898 95 Q HN 0.687 nan 8.270 nan 0.000 0.430 96 T N 1.156 115.756 114.554 0.077 0.000 2.746 96 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 96 T C 1.762 176.493 174.700 0.050 0.000 1.039 96 T CA 1.521 63.669 62.100 0.080 0.000 1.142 96 T CB -0.365 68.578 68.868 0.124 0.000 0.866 96 T HN 0.478 nan 8.240 nan 0.000 0.444 97 A N 2.209 125.050 122.820 0.035 0.000 1.873 97 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 97 A C 2.201 179.811 177.584 0.043 0.000 1.193 97 A CA 1.919 53.979 52.037 0.037 0.000 0.629 97 A CB -0.814 18.112 19.000 -0.124 0.000 0.826 97 A HN 0.722 nan 8.150 nan 0.000 0.447 98 I N -3.667 116.916 120.570 0.022 0.000 3.428 98 I HA 0.087 4.257 4.170 -0.000 0.000 0.286 98 I C 1.652 177.796 176.117 0.045 0.000 1.287 98 I CA 1.677 63.002 61.300 0.041 0.000 1.396 98 I CB -0.335 37.694 38.000 0.048 0.000 1.062 98 I HN 0.174 nan 8.210 nan 0.000 0.471 99 E N 2.328 122.550 120.200 0.035 0.000 2.230 99 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 99 E C 2.212 178.809 176.600 -0.005 0.000 0.987 99 E CA 1.104 57.517 56.400 0.021 0.000 0.841 99 E CB -0.312 29.396 29.700 0.014 0.000 0.783 99 E HN 0.483 nan 8.360 nan 0.000 0.481 100 G N 0.608 109.410 108.800 0.003 0.000 2.462 100 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.220 100 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.220 100 G C 1.554 176.447 174.900 -0.011 0.000 1.121 100 G CA 0.849 45.947 45.100 -0.003 0.000 0.758 100 G HN 0.227 nan 8.290 nan 0.000 0.559 101 N N 0.882 119.582 118.700 0.000 0.000 2.106 101 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 101 N C 2.512 178.029 175.510 0.012 0.000 1.029 101 N CA 1.310 54.354 53.050 -0.010 0.000 0.848 101 N CB -0.396 38.108 38.487 0.028 0.000 1.007 101 N HN 0.189 nan 8.380 nan 0.000 0.423 102 S N 0.436 116.154 115.700 0.030 0.000 2.442 102 S HA -0.065 4.405 4.470 -0.000 0.000 0.236 102 S C 1.677 176.234 174.600 -0.071 0.000 1.007 102 S CA 0.399 58.608 58.200 0.015 0.000 0.965 102 S CB -0.170 63.062 63.200 0.052 0.000 0.773 102 S HN 0.197 nan 8.310 nan 0.000 0.504 103 L N 1.966 123.140 121.223 -0.080 0.000 2.068 103 L HA 0.196 4.536 4.340 -0.000 0.000 0.204 103 L C 2.301 179.134 176.870 -0.061 0.000 1.076 103 L CA 1.895 56.637 54.840 -0.163 0.000 0.753 103 L CB -1.535 40.406 42.059 -0.196 0.000 0.910 103 L HN 0.289 nan 8.230 nan 0.000 0.439 104 G N -1.483 107.345 108.800 0.045 0.000 2.422 104 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 104 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 104 G C 1.451 176.486 174.900 0.224 0.000 1.140 104 G CA 0.610 45.800 45.100 0.149 0.000 0.775 104 G HN 0.514 nan 8.290 nan 0.000 0.545 105 Q N -1.075 118.820 119.800 0.158 0.000 2.245 105 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 105 Q C 2.386 178.450 176.000 0.106 0.000 0.955 105 Q CA 0.744 56.709 55.803 0.270 0.000 0.870 105 Q CB -0.133 28.731 28.738 0.210 0.000 0.945 105 Q HN 0.401 nan 8.270 nan 0.000 0.461 106 M N 0.895 120.468 119.600 -0.045 0.000 2.080 106 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 106 M C -1.239 174.964 176.300 -0.161 0.000 1.068 106 M CA 1.786 56.992 55.300 -0.156 0.000 1.109 106 M CB -0.754 31.686 32.600 -0.266 0.000 1.342 106 M HN -0.024 nan 8.290 nan 0.000 0.405 107 P HA -0.135 nan 4.420 nan 0.000 0.214 107 P C 1.643 178.878 177.300 -0.108 0.000 1.163 107 P CA 1.629 64.566 63.100 -0.272 0.000 0.883 107 P CB -0.265 31.099 31.700 -0.560 0.000 0.788 108 I N -1.417 119.142 120.570 -0.017 0.000 2.264 108 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 108 I C 2.194 178.318 176.117 0.012 0.000 1.111 108 I CA 1.503 62.812 61.300 0.014 0.000 1.382 108 I CB -0.592 37.436 38.000 0.047 0.000 1.060 108 I HN -0.097 nan 8.210 nan 0.000 0.418 109 I N 0.847 121.424 120.570 0.011 0.000 2.353 109 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 109 I C 2.382 178.488 176.117 -0.018 0.000 1.119 109 I CA 1.396 62.702 61.300 0.010 0.000 1.417 109 I CB -0.184 37.823 38.000 0.012 0.000 1.078 109 I HN 0.262 nan 8.210 nan 0.000 0.421 110 I N -2.128 118.411 120.570 -0.052 0.000 3.427 110 I HA 0.251 4.420 4.170 -0.000 0.000 0.288 110 I C 1.751 177.839 176.117 -0.048 0.000 1.249 110 I CA 0.797 62.063 61.300 -0.056 0.000 1.421 110 I CB 0.054 38.001 38.000 -0.088 0.000 1.086 110 I HN 0.023 nan 8.210 nan 0.000 0.448 111 A N 0.948 123.739 122.820 -0.047 0.000 2.600 111 A HA 0.594 4.914 4.320 -0.000 0.000 0.252 111 A C 0.978 178.548 177.584 -0.024 0.000 1.200 111 A CA 0.176 52.190 52.037 -0.039 0.000 0.981 111 A CB -0.183 18.785 19.000 -0.054 0.000 1.207 111 A HN 0.409 nan 8.150 nan 0.000 0.577 112 G N 0.927 109.718 108.800 -0.015 0.000 2.389 112 G HA2 0.440 4.400 3.960 -0.000 0.000 0.317 112 G HA3 0.440 4.400 3.960 -0.000 0.000 0.317 112 G C -0.131 174.770 174.900 0.002 0.000 1.137 112 G CA -0.228 44.868 45.100 -0.006 0.000 0.870 112 G HN 0.514 nan 8.290 nan 0.000 0.496 113 N N -0.087 118.617 118.700 0.005 0.000 2.327 113 N HA 0.034 4.773 4.740 -0.000 0.000 0.257 113 N C 0.863 176.380 175.510 0.011 0.000 1.281 113 N CA -0.404 52.651 53.050 0.008 0.000 0.942 113 N CB 0.826 39.319 38.487 0.010 0.000 1.199 113 N HN 0.373 nan 8.380 nan 0.000 0.532 114 D N -1.312 119.093 120.400 0.008 0.000 2.178 114 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 114 D C 1.468 177.770 176.300 0.004 0.000 0.980 114 D CA 1.365 55.369 54.000 0.007 0.000 0.842 114 D CB 0.238 41.040 40.800 0.004 0.000 0.948 114 D HN 0.772 nan 8.370 nan 0.000 0.472 115 Q N 0.358 120.160 119.800 0.004 0.000 2.123 115 Q HA -0.079 4.260 4.340 -0.000 0.000 0.196 115 Q C 2.095 178.093 176.000 -0.003 0.000 0.958 115 Q CA 1.029 56.829 55.803 -0.006 0.000 0.841 115 Q CB -0.676 28.059 28.738 -0.004 0.000 0.915 115 Q HN 0.189 nan 8.270 nan 0.000 0.455 116 Q N 0.780 120.600 119.800 0.034 0.000 2.096 116 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 116 Q C 2.162 178.205 176.000 0.072 0.000 0.993 116 Q CA 2.031 57.888 55.803 0.090 0.000 0.862 116 Q CB -0.187 28.587 28.738 0.060 0.000 0.915 116 Q HN 0.425 nan 8.270 nan 0.000 0.416 117 K N 0.608 121.028 120.400 0.034 0.000 2.026 117 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 117 K C 1.865 178.476 176.600 0.017 0.000 1.048 117 K CA 1.112 57.418 56.287 0.033 0.000 0.929 117 K CB 0.008 32.524 32.500 0.028 0.000 0.713 117 K HN 0.093 nan 8.250 nan 0.000 0.439 118 K N 0.577 120.972 120.400 -0.008 0.000 2.432 118 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 118 K C 1.841 178.398 176.600 -0.071 0.000 1.038 118 K CA 0.560 56.835 56.287 -0.021 0.000 0.986 118 K CB 0.241 32.730 32.500 -0.019 0.000 0.782 118 K HN 0.067 nan 8.250 nan 0.000 0.485 119 K N 0.185 120.500 120.400 -0.142 0.000 2.056 119 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 119 K C 1.400 177.738 176.600 -0.436 0.000 1.035 119 K CA 0.918 56.996 56.287 -0.348 0.000 0.955 119 K CB 0.021 32.202 32.500 -0.532 0.000 0.769 119 K HN 0.006 nan 8.250 nan 0.000 0.447 120 Y N 0.072 120.260 120.300 -0.187 0.000 2.448 120 Y HA 0.020 4.570 4.550 -0.000 0.000 0.289 120 Y C 1.721 177.629 175.900 0.013 0.000 1.114 120 Y CA 0.043 57.947 58.100 -0.326 0.000 1.235 120 Y CB 0.355 38.254 38.460 -0.935 0.000 1.045 120 Y HN 0.046 nan 8.280 nan 0.000 0.554 121 L N -0.810 120.508 121.223 0.157 0.000 2.162 121 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 121 L C 2.530 179.499 176.870 0.165 0.000 1.086 121 L CA 1.475 56.443 54.840 0.213 0.000 0.778 121 L CB -1.291 40.862 42.059 0.157 0.000 0.928 121 L HN 0.208 nan 8.230 nan 0.000 0.446 122 G N 0.483 109.335 108.800 0.086 0.000 2.440 122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 122 G C 1.633 176.597 174.900 0.106 0.000 1.154 122 G CA 0.910 46.052 45.100 0.070 0.000 0.767 122 G HN 0.491 nan 8.290 nan 0.000 0.552 123 R N -0.447 120.119 120.500 0.109 0.000 2.189 123 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 123 R C 2.227 178.633 176.300 0.177 0.000 1.092 123 R CA 1.139 57.312 56.100 0.121 0.000 0.989 123 R CB -0.408 29.958 30.300 0.110 0.000 0.876 123 R HN 0.240 nan 8.270 nan 0.000 0.457 124 M N 1.005 120.747 119.600 0.237 0.000 2.200 124 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 124 M C 1.874 178.414 176.300 0.399 0.000 1.066 124 M CA 1.495 56.961 55.300 0.277 0.000 1.127 124 M CB -1.145 31.628 32.600 0.290 0.000 1.379 124 M HN 0.054 nan 8.290 nan 0.000 0.420 125 T N 1.024 115.754 114.554 0.294 0.000 2.849 125 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 125 T C 1.765 176.689 174.700 0.373 0.000 1.066 125 T CA 1.244 63.500 62.100 0.261 0.000 1.130 125 T CB -0.009 68.936 68.868 0.129 0.000 0.864 125 T HN 0.471 nan 8.240 nan 0.000 0.481 126 E N 0.387 120.786 120.200 0.331 0.000 2.099 126 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 126 E C 0.626 177.403 176.600 0.295 0.000 0.962 126 E CA 0.586 57.159 56.400 0.289 0.000 0.826 126 E CB 0.390 30.174 29.700 0.140 0.000 0.788 126 E HN 0.554 nan 8.360 nan 0.000 0.461 127 E N 0.572 120.801 120.200 0.049 0.000 2.334 127 E HA 0.260 4.610 4.350 -0.000 0.000 0.256 127 E C -2.627 173.404 176.600 -0.949 0.000 0.958 127 E CA -2.205 53.938 56.400 -0.428 0.000 0.821 127 E CB 1.444 30.986 29.700 -0.264 0.000 1.269 127 E HN -0.103 nan 8.360 nan 0.000 0.413 128 P HA 0.220 nan 4.420 nan 0.000 0.245 128 P C -1.075 175.948 177.300 -0.462 0.000 1.740 128 P CA -0.049 62.330 63.100 -1.202 0.000 1.125 128 P CB -0.073 30.951 31.700 -1.127 0.000 1.747 129 L N 2.910 123.982 121.223 -0.253 0.000 2.334 129 L HA 0.613 4.952 4.340 -0.000 0.000 0.272 129 L C 0.720 177.533 176.870 -0.095 0.000 1.020 129 L CA -1.153 53.610 54.840 -0.127 0.000 0.812 129 L CB 1.002 43.029 42.059 -0.055 0.000 1.264 129 L HN 0.073 nan 8.230 nan 0.000 0.439 130 M N 1.706 121.243 119.600 -0.105 0.000 2.444 130 M HA 0.526 5.006 4.480 -0.000 0.000 0.319 130 M C -0.193 175.930 176.300 -0.294 0.000 1.183 130 M CA -0.712 54.516 55.300 -0.120 0.000 1.032 130 M CB 1.152 33.733 32.600 -0.032 0.000 1.569 130 M HN 0.858 nan 8.290 nan 0.000 0.468 131 C N -0.638 118.445 119.300 -0.361 0.000 3.080 131 C HA 1.060 5.520 4.460 -0.000 0.000 0.307 131 C C -0.479 174.345 174.990 -0.275 0.000 1.311 131 C CA -0.857 57.776 59.018 -0.643 0.000 1.533 131 C CB 1.275 28.170 27.740 -1.408 0.000 1.970 131 C HN 1.126 nan 8.230 nan 0.000 0.467 132 A N 0.335 123.089 122.820 -0.110 0.000 2.527 132 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 132 A C -1.765 175.982 177.584 0.272 0.000 1.117 132 A CA -0.539 51.574 52.037 0.127 0.000 0.723 132 A CB 1.234 20.359 19.000 0.208 0.000 1.313 132 A HN 1.736 nan 8.150 nan 0.000 0.411 133 Y N 0.826 121.209 120.300 0.140 0.000 2.369 133 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 133 Y C -0.716 175.287 175.900 0.173 0.000 0.961 133 Y CA -0.821 57.425 58.100 0.244 0.000 1.186 133 Y CB 0.958 39.513 38.460 0.159 0.000 1.139 133 Y HN 0.686 nan 8.280 nan 0.000 0.494 134 C N 6.790 126.013 119.300 -0.128 0.000 2.264 134 C HA 0.580 5.040 4.460 -0.000 0.000 0.322 134 C C 0.747 175.508 174.990 -0.382 0.000 1.210 134 C CA -0.655 58.227 59.018 -0.226 0.000 1.539 134 C CB -0.458 27.119 27.740 -0.272 0.000 2.167 134 C HN 0.909 nan 8.230 nan 0.000 0.463 135 V N 1.499 121.247 119.914 -0.277 0.000 3.177 135 V HA 0.065 4.185 4.120 -0.000 0.000 0.219 135 V C 1.182 177.241 176.094 -0.058 0.000 1.344 135 V CA 0.707 62.876 62.300 -0.219 0.000 1.324 135 V CB -0.426 31.270 31.823 -0.212 0.000 1.165 135 V HN 0.792 nan 8.190 nan 0.000 0.510 136 T N 2.528 117.114 114.554 0.053 0.000 2.940 136 T HA 0.284 4.634 4.350 -0.000 0.000 0.309 136 T C -0.194 174.537 174.700 0.050 0.000 1.056 136 T CA 0.548 62.712 62.100 0.107 0.000 1.137 136 T CB 0.512 69.518 68.868 0.229 0.000 0.976 136 T HN 0.430 nan 8.240 nan 0.000 0.547 137 E N 2.577 122.809 120.200 0.053 0.000 2.378 137 E HA 0.267 4.617 4.350 -0.000 0.000 0.265 137 E C -1.927 174.689 176.600 0.026 0.000 0.932 137 E CA -2.350 54.056 56.400 0.010 0.000 0.795 137 E CB 1.379 31.084 29.700 0.008 0.000 1.296 137 E HN 0.206 nan 8.360 nan 0.000 0.438 138 P HA -0.064 nan 4.420 nan 0.000 0.225 138 P C 0.813 178.144 177.300 0.051 0.000 1.148 138 P CA 0.942 64.040 63.100 -0.003 0.000 0.779 138 P CB 0.203 31.877 31.700 -0.043 0.000 0.780 139 G N -1.850 106.979 108.800 0.049 0.000 2.939 139 G HA2 0.446 4.406 3.960 -0.000 0.000 0.216 139 G HA3 0.446 4.406 3.960 -0.000 0.000 0.216 139 G C 0.164 175.107 174.900 0.070 0.000 1.125 139 G CA 0.487 45.621 45.100 0.057 0.000 0.766 139 G HN 0.418 nan 8.290 nan 0.000 0.541 140 A N -0.902 121.965 122.820 0.079 0.000 2.459 140 A HA 0.719 5.038 4.320 -0.000 0.000 0.296 140 A C 0.407 178.054 177.584 0.104 0.000 1.039 140 A CA 0.315 52.403 52.037 0.085 0.000 0.698 140 A CB 1.325 20.370 19.000 0.075 0.000 1.261 140 A HN 0.495 nan 8.150 nan 0.000 0.405 141 G N 0.072 108.939 108.800 0.111 0.000 2.561 141 G HA2 0.261 4.221 3.960 -0.000 0.000 0.197 141 G HA3 0.261 4.221 3.960 -0.000 0.000 0.197 141 G C 1.345 176.301 174.900 0.093 0.000 1.250 141 G CA 1.144 46.318 45.100 0.123 0.000 0.703 141 G HN 0.738 nan 8.290 nan 0.000 0.625 142 S N 0.946 116.689 115.700 0.071 0.000 2.359 142 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 142 S C 1.168 175.809 174.600 0.068 0.000 1.035 142 S CA 1.411 59.643 58.200 0.052 0.000 1.018 142 S CB -0.217 63.007 63.200 0.040 0.000 0.876 142 S HN 0.437 nan 8.310 nan 0.000 0.448 143 D N 1.670 122.115 120.400 0.076 0.000 2.619 143 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 143 D C 0.914 177.272 176.300 0.097 0.000 1.133 143 D CA -0.171 53.883 54.000 0.090 0.000 1.017 143 D CB -0.120 40.728 40.800 0.081 0.000 1.077 143 D HN -0.065 nan 8.370 nan 0.000 0.503 144 V N 2.407 122.385 119.914 0.107 0.000 2.428 144 V HA -0.310 3.810 4.120 -0.000 0.000 0.255 144 V C 2.283 178.396 176.094 0.031 0.000 1.080 144 V CA 2.123 64.467 62.300 0.073 0.000 1.083 144 V CB -0.742 31.131 31.823 0.082 0.000 0.665 144 V HN 0.644 nan 8.190 nan 0.000 0.461 145 A N -0.148 122.763 122.820 0.151 0.000 2.252 145 A HA 0.277 4.597 4.320 -0.000 0.000 0.207 145 A C 1.890 179.619 177.584 0.241 0.000 1.194 145 A CA 0.964 53.099 52.037 0.164 0.000 0.809 145 A CB -0.523 18.564 19.000 0.145 0.000 0.814 145 A HN 0.568 nan 8.150 nan 0.000 0.482 146 G N -0.749 108.146 108.800 0.158 0.000 3.453 146 G HA2 0.356 4.316 3.960 -0.000 0.000 0.263 146 G HA3 0.356 4.316 3.960 -0.000 0.000 0.263 146 G C 0.328 175.319 174.900 0.152 0.000 1.060 146 G CA -0.349 44.847 45.100 0.159 0.000 0.793 146 G HN 0.398 nan 8.290 nan 0.000 0.532 147 I N 1.091 121.743 120.570 0.136 0.000 2.821 147 I HA -0.048 4.122 4.170 -0.000 0.000 0.294 147 I C 0.966 177.231 176.117 0.247 0.000 1.210 147 I CA 0.856 62.235 61.300 0.132 0.000 1.430 147 I CB 0.871 38.874 38.000 0.005 0.000 1.356 147 I HN 0.061 nan 8.210 nan 0.000 0.563 148 K N 3.658 124.139 120.400 0.136 0.000 2.469 148 K HA 0.147 4.466 4.320 -0.000 0.000 0.204 148 K C -0.023 176.611 176.600 0.057 0.000 1.047 148 K CA -0.073 56.276 56.287 0.103 0.000 1.072 148 K CB 0.622 33.163 32.500 0.068 0.000 0.863 148 K HN 0.528 nan 8.250 nan 0.000 0.530 149 T N 3.905 118.480 114.554 0.035 0.000 2.761 149 T HA 0.001 4.351 4.350 -0.000 0.000 0.287 149 T C 0.113 174.802 174.700 -0.018 0.000 0.931 149 T CA 0.376 62.459 62.100 -0.029 0.000 1.164 149 T CB 0.137 68.929 68.868 -0.127 0.000 0.876 149 T HN 0.222 nan 8.240 nan 0.000 0.534 150 K N 2.077 122.465 120.400 -0.020 0.000 2.185 150 K HA 0.658 4.977 4.320 -0.000 0.000 0.271 150 K C -0.807 175.776 176.600 -0.027 0.000 1.013 150 K CA -0.861 55.422 56.287 -0.007 0.000 0.943 150 K CB 1.049 33.550 32.500 0.001 0.000 0.998 150 K HN 0.456 nan 8.250 nan 0.000 0.468 151 A N 3.620 126.449 122.820 0.015 0.000 2.457 151 A HA 0.295 4.615 4.320 -0.000 0.000 0.283 151 A C -1.407 176.275 177.584 0.164 0.000 1.166 151 A CA -0.835 51.225 52.037 0.039 0.000 0.740 151 A CB 0.678 19.709 19.000 0.052 0.000 1.181 151 A HN 0.846 nan 8.150 nan 0.000 0.446 152 E N 1.143 121.434 120.200 0.152 0.000 2.166 152 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 152 E C -0.299 176.384 176.600 0.138 0.000 0.941 152 E CA -0.775 55.711 56.400 0.142 0.000 0.784 152 E CB 1.959 31.692 29.700 0.055 0.000 1.115 152 E HN 0.321 nan 8.360 nan 0.000 0.399 153 K N 2.406 122.840 120.400 0.057 0.000 2.298 153 K HA 0.195 4.515 4.320 -0.000 0.000 0.280 153 K C -0.594 175.908 176.600 -0.163 0.000 1.032 153 K CA -0.187 55.944 56.287 -0.260 0.000 0.958 153 K CB 0.489 32.839 32.500 -0.250 0.000 0.978 153 K HN 0.470 nan 8.250 nan 0.000 0.472 154 K N 2.353 122.628 120.400 -0.209 0.000 2.896 154 K HA 0.302 4.622 4.320 -0.000 0.000 0.228 154 K C 0.291 176.819 176.600 -0.120 0.000 1.151 154 K CA 0.176 56.394 56.287 -0.115 0.000 1.035 154 K CB 1.067 33.526 32.500 -0.068 0.000 1.263 154 K HN 0.991 nan 8.250 nan 0.000 0.574 155 G N 2.250 110.981 108.800 -0.114 0.000 2.652 155 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.278 155 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.278 155 G C 0.057 174.891 174.900 -0.109 0.000 1.263 155 G CA 0.237 45.283 45.100 -0.089 0.000 0.966 155 G HN 0.552 nan 8.290 nan 0.000 0.544 156 D N 3.336 123.687 120.400 -0.082 0.000 2.358 156 D HA 0.311 4.951 4.640 -0.000 0.000 0.224 156 D C 1.013 177.274 176.300 -0.065 0.000 1.123 156 D CA 1.201 55.165 54.000 -0.060 0.000 0.833 156 D CB 0.240 41.028 40.800 -0.020 0.000 0.946 156 D HN 0.849 nan 8.370 nan 0.000 0.505 157 E N -1.349 118.759 120.200 -0.154 0.000 2.435 157 E HA 0.340 4.689 4.350 -0.000 0.000 0.277 157 E C -1.390 175.050 176.600 -0.267 0.000 1.106 157 E CA -0.895 55.450 56.400 -0.092 0.000 0.868 157 E CB 0.876 30.587 29.700 0.018 0.000 1.454 157 E HN -0.189 nan 8.360 nan 0.000 0.452 158 Y N -0.110 120.207 120.300 0.029 0.000 2.562 158 Y HA 0.514 5.064 4.550 -0.000 0.000 0.343 158 Y C -0.205 175.648 175.900 -0.080 0.000 1.025 158 Y CA -1.227 56.867 58.100 -0.010 0.000 1.082 158 Y CB 1.703 40.170 38.460 0.012 0.000 1.264 158 Y HN 0.364 nan 8.280 nan 0.000 0.478 159 I N 4.507 125.127 120.570 0.083 0.000 2.428 159 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 159 I C -0.853 175.247 176.117 -0.028 0.000 1.040 159 I CA -0.660 60.647 61.300 0.013 0.000 1.171 159 I CB 0.423 38.430 38.000 0.013 0.000 1.312 159 I HN 0.448 nan 8.210 nan 0.000 0.470 160 I N 5.891 126.407 120.570 -0.091 0.000 2.352 160 I HA 0.279 4.448 4.170 -0.000 0.000 0.290 160 I C 0.259 176.350 176.117 -0.043 0.000 1.036 160 I CA 0.001 61.207 61.300 -0.156 0.000 1.336 160 I CB 0.379 38.199 38.000 -0.299 0.000 1.407 160 I HN 0.437 nan 8.210 nan 0.000 0.497 161 N N 4.697 123.371 118.700 -0.043 0.000 2.352 161 N HA 0.746 5.486 4.740 -0.000 0.000 0.291 161 N C -0.033 175.477 175.510 -0.001 0.000 1.040 161 N CA -0.174 52.882 53.050 0.011 0.000 0.864 161 N CB 2.869 41.361 38.487 0.009 0.000 1.440 161 N HN 0.925 nan 8.380 nan 0.000 0.483 162 G N 0.710 109.538 108.800 0.046 0.000 2.350 162 G HA2 0.106 4.066 3.960 -0.000 0.000 0.276 162 G HA3 0.106 4.066 3.960 -0.000 0.000 0.276 162 G C -2.097 172.857 174.900 0.089 0.000 1.313 162 G CA -0.644 44.474 45.100 0.030 0.000 0.903 162 G HN 0.439 nan 8.290 nan 0.000 0.490 163 Q N -0.066 119.762 119.800 0.046 0.000 2.271 163 Q HA 0.548 4.888 4.340 -0.000 0.000 0.268 163 Q C -1.268 174.737 176.000 0.008 0.000 1.021 163 Q CA -0.889 54.943 55.803 0.050 0.000 0.802 163 Q CB 1.504 30.242 28.738 -0.001 0.000 1.282 163 Q HN 0.310 nan 8.270 nan 0.000 0.431 164 K N 2.836 123.253 120.400 0.027 0.000 2.182 164 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 164 K C -0.679 175.865 176.600 -0.093 0.000 0.957 164 K CA -0.666 55.603 56.287 -0.031 0.000 0.842 164 K CB 1.482 33.974 32.500 -0.014 0.000 1.099 164 K HN 0.608 nan 8.250 nan 0.000 0.438 165 M N 0.863 120.389 119.600 -0.125 0.000 2.664 165 M HA 0.333 4.813 4.480 -0.000 0.000 0.314 165 M C -0.988 175.233 176.300 -0.132 0.000 1.200 165 M CA -0.381 54.732 55.300 -0.312 0.000 0.916 165 M CB 0.792 33.069 32.600 -0.537 0.000 1.717 165 M HN 0.613 nan 8.290 nan 0.000 0.470 166 W N 2.919 124.236 121.300 0.028 0.000 5.770 166 W HA -0.183 4.477 4.660 -0.000 0.000 0.389 166 W C -0.708 175.846 176.519 0.059 0.000 1.469 166 W CA -0.449 56.924 57.345 0.046 0.000 0.975 166 W CB -1.822 27.675 29.460 0.062 0.000 2.622 166 W HN 0.281 nan 8.180 nan 0.000 1.500 167 I N 1.108 121.784 120.570 0.177 0.000 2.301 167 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 167 I C 1.380 177.583 176.117 0.143 0.000 1.046 167 I CA -0.443 60.942 61.300 0.142 0.000 1.282 167 I CB -0.259 37.762 38.000 0.036 0.000 1.409 167 I HN -0.133 nan 8.210 nan 0.000 0.484 168 T N 6.900 121.551 114.554 0.161 0.000 2.934 168 T HA -0.074 4.276 4.350 -0.000 0.000 0.321 168 T C 1.092 175.862 174.700 0.116 0.000 1.080 168 T CA 0.254 62.437 62.100 0.138 0.000 1.132 168 T CB -0.078 68.853 68.868 0.105 0.000 1.039 168 T HN 0.598 nan 8.240 nan 0.000 0.543 169 N N 0.326 119.093 118.700 0.111 0.000 2.650 169 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 169 N C 1.351 176.882 175.510 0.034 0.000 1.155 169 N CA 1.148 54.227 53.050 0.048 0.000 0.747 169 N CB -1.392 37.136 38.487 0.069 0.000 1.132 169 N HN 0.874 nan 8.380 nan 0.000 0.564 170 G N -0.243 108.591 108.800 0.057 0.000 2.418 170 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 170 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 170 G C 1.280 176.229 174.900 0.081 0.000 1.158 170 G CA 1.030 46.180 45.100 0.083 0.000 0.771 170 G HN 0.514 nan 8.290 nan 0.000 0.545 171 G N -0.938 107.849 108.800 -0.020 0.000 3.284 171 G HA2 0.343 4.303 3.960 -0.000 0.000 0.236 171 G HA3 0.343 4.303 3.960 -0.000 0.000 0.236 171 G C 1.068 175.886 174.900 -0.137 0.000 1.158 171 G CA -0.029 45.035 45.100 -0.060 0.000 0.774 171 G HN 0.343 nan 8.290 nan 0.000 0.545 172 K N 0.029 120.325 120.400 -0.173 0.000 2.483 172 K HA 0.451 4.771 4.320 -0.000 0.000 0.206 172 K C 0.592 177.095 176.600 -0.163 0.000 1.086 172 K CA -0.096 56.035 56.287 -0.259 0.000 1.052 172 K CB 1.247 33.400 32.500 -0.578 0.000 0.904 172 K HN 0.173 nan 8.250 nan 0.000 0.557 173 A N 0.558 123.299 122.820 -0.132 0.000 2.301 173 A HA 0.291 4.611 4.320 -0.000 0.000 0.312 173 A C 0.723 178.147 177.584 -0.266 0.000 1.182 173 A CA -0.443 51.470 52.037 -0.206 0.000 0.826 173 A CB 0.642 19.533 19.000 -0.182 0.000 1.134 173 A HN 0.172 nan 8.150 nan 0.000 0.501 174 N N 1.566 120.122 118.700 -0.239 0.000 2.142 174 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 174 N C 0.310 175.791 175.510 -0.048 0.000 1.023 174 N CA 1.891 54.885 53.050 -0.093 0.000 0.852 174 N CB -0.009 38.507 38.487 0.049 0.000 0.998 174 N HN 0.768 nan 8.380 nan 0.000 0.424 175 W N -1.742 119.431 121.300 -0.212 0.000 3.025 175 W HA 0.389 5.049 4.660 -0.000 0.000 0.343 175 W C -1.645 174.737 176.519 -0.229 0.000 1.246 175 W CA -0.940 56.234 57.345 -0.284 0.000 1.178 175 W CB 0.057 29.480 29.460 -0.061 0.000 1.463 175 W HN -0.262 nan 8.180 nan 0.000 0.578 176 Y N 1.561 122.126 120.300 0.442 0.000 2.409 176 Y HA 0.413 4.963 4.550 -0.000 0.000 0.343 176 Y C -0.265 175.915 175.900 0.467 0.000 0.973 176 Y CA -1.376 56.899 58.100 0.292 0.000 1.064 176 Y CB 2.459 41.033 38.460 0.191 0.000 1.207 176 Y HN 0.268 nan 8.280 nan 0.000 0.452 177 F N 5.248 125.470 119.950 0.454 0.000 2.467 177 F HA 0.441 4.967 4.527 -0.000 0.000 0.362 177 F C -1.172 174.670 175.800 0.071 0.000 1.090 177 F CA -0.468 57.684 58.000 0.253 0.000 1.202 177 F CB 0.279 39.397 39.000 0.196 0.000 1.113 177 F HN 0.357 nan 8.300 nan 0.000 0.541 178 L N 8.492 129.153 121.223 -0.936 0.000 2.381 178 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 178 L C -1.861 174.451 176.870 -0.930 0.000 0.988 178 L CA -0.917 53.444 54.840 -0.798 0.000 0.824 178 L CB 1.718 43.543 42.059 -0.389 0.000 1.263 178 L HN 0.602 nan 8.230 nan 0.000 0.410 179 L N 4.484 125.238 121.223 -0.782 0.000 2.322 179 L HA 0.854 5.193 4.340 -0.000 0.000 0.281 179 L C -0.696 176.080 176.870 -0.156 0.000 1.014 179 L CA -0.083 54.523 54.840 -0.389 0.000 0.815 179 L CB 1.560 43.445 42.059 -0.289 0.000 1.247 179 L HN 0.811 nan 8.230 nan 0.000 0.421 180 A N 5.055 127.922 122.820 0.078 0.000 2.594 180 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 180 A C -0.935 176.839 177.584 0.316 0.000 1.071 180 A CA -0.813 51.301 52.037 0.130 0.000 0.685 180 A CB 1.394 20.394 19.000 -0.001 0.000 1.285 180 A HN 0.740 nan 8.150 nan 0.000 0.405 181 R N 1.379 122.024 120.500 0.242 0.000 2.288 181 R HA 0.378 4.718 4.340 -0.000 0.000 0.330 181 R C 0.430 176.718 176.300 -0.019 0.000 1.069 181 R CA 0.389 56.526 56.100 0.061 0.000 0.941 181 R CB 0.382 30.692 30.300 0.017 0.000 0.998 181 R HN 0.706 nan 8.270 nan 0.000 0.452 182 S N 2.272 117.929 115.700 -0.072 0.000 2.395 182 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 182 S C 0.187 174.760 174.600 -0.045 0.000 1.027 182 S CA 0.765 58.957 58.200 -0.014 0.000 0.965 182 S CB 0.125 63.312 63.200 -0.021 0.000 0.812 182 S HN 0.670 nan 8.310 nan 0.000 0.482 183 D N 0.233 120.551 120.400 -0.137 0.000 2.344 183 D HA 0.316 4.956 4.640 -0.000 0.000 0.239 183 D C -2.121 174.111 176.300 -0.113 0.000 1.064 183 D CA -2.261 51.673 54.000 -0.110 0.000 0.829 183 D CB 1.797 42.517 40.800 -0.133 0.000 1.129 183 D HN -0.067 nan 8.370 nan 0.000 0.506 184 P HA -0.025 nan 4.420 nan 0.000 0.219 184 P C -0.064 177.202 177.300 -0.055 0.000 1.150 184 P CA 0.299 63.368 63.100 -0.052 0.000 0.814 184 P CB 0.142 31.825 31.700 -0.028 0.000 0.787 185 D N 0.439 120.806 120.400 -0.056 0.000 2.502 185 D HA -0.044 4.596 4.640 -0.000 0.000 0.249 185 D C -1.504 174.758 176.300 -0.062 0.000 1.188 185 D CA -1.197 52.773 54.000 -0.050 0.000 0.890 185 D CB 0.508 41.280 40.800 -0.045 0.000 1.140 185 D HN 0.094 nan 8.370 nan 0.000 0.505 186 P HA -0.042 nan 4.420 nan 0.000 0.231 186 P C 0.722 178.000 177.300 -0.037 0.000 1.168 186 P CA 0.508 63.584 63.100 -0.040 0.000 0.779 186 P CB 0.248 31.935 31.700 -0.020 0.000 0.844 187 K N 0.000 120.380 120.400 -0.034 0.000 2.504 187 K HA 0.122 4.441 4.320 -0.000 0.000 0.195 187 K C 0.998 177.572 176.600 -0.042 0.000 1.036 187 K CA 0.102 56.371 56.287 -0.030 0.000 0.984 187 K CB -0.815 31.671 32.500 -0.023 0.000 0.788 187 K HN 0.090 nan 8.250 nan 0.000 0.488 188 A N 3.997 126.780 122.820 -0.062 0.000 2.488 188 A HA 0.216 4.536 4.320 -0.000 0.000 0.249 188 A C -2.037 175.496 177.584 -0.086 0.000 1.083 188 A CA -1.076 50.912 52.037 -0.081 0.000 0.768 188 A CB -0.323 18.606 19.000 -0.119 0.000 1.017 188 A HN -0.004 nan 8.150 nan 0.000 0.496 189 P HA 0.220 nan 4.420 nan 0.000 0.271 189 P C 0.875 178.107 177.300 -0.114 0.000 1.220 189 P CA 0.442 63.494 63.100 -0.079 0.000 0.768 189 P CB 1.104 32.770 31.700 -0.056 0.000 0.848 190 A N 4.374 127.108 122.820 -0.144 0.000 1.915 190 A HA -0.327 3.992 4.320 -0.000 0.000 0.220 190 A C 2.147 179.572 177.584 -0.265 0.000 1.198 190 A CA 2.547 54.464 52.037 -0.200 0.000 0.647 190 A CB -1.754 16.967 19.000 -0.465 0.000 0.825 190 A HN 0.623 nan 8.150 nan 0.000 0.456 191 N N -1.391 117.146 118.700 -0.270 0.000 2.348 191 N HA -0.145 4.594 4.740 -0.000 0.000 0.185 191 N C 1.053 176.608 175.510 0.075 0.000 1.019 191 N CA 1.618 54.633 53.050 -0.057 0.000 0.880 191 N CB -0.053 38.438 38.487 0.007 0.000 0.965 191 N HN 0.391 nan 8.380 nan 0.000 0.437 192 K N -1.543 118.866 120.400 0.015 0.000 2.469 192 K HA 0.419 4.739 4.320 -0.000 0.000 0.204 192 K C 0.381 176.959 176.600 -0.037 0.000 1.047 192 K CA 0.052 56.349 56.287 0.017 0.000 1.072 192 K CB 0.775 33.271 32.500 -0.006 0.000 0.863 192 K HN 0.136 nan 8.250 nan 0.000 0.530 193 A N -0.056 122.702 122.820 -0.103 0.000 2.267 193 A HA 0.312 4.632 4.320 -0.000 0.000 0.213 193 A C -0.219 177.008 177.584 -0.594 0.000 1.192 193 A CA 0.318 52.115 52.037 -0.401 0.000 0.851 193 A CB 0.043 18.657 19.000 -0.644 0.000 0.881 193 A HN 0.121 nan 8.150 nan 0.000 0.494 194 F N -1.058 118.923 119.950 0.052 0.000 2.551 194 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 194 F C 0.188 175.989 175.800 0.001 0.000 1.089 194 F CA -0.495 57.543 58.000 0.064 0.000 0.915 194 F CB 2.191 41.288 39.000 0.162 0.000 1.186 194 F HN -0.243 nan 8.300 nan 0.000 0.456 195 T N 1.136 115.755 114.554 0.109 0.000 2.888 195 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 195 T C -0.158 174.371 174.700 -0.285 0.000 1.017 195 T CA -0.848 61.134 62.100 -0.197 0.000 1.022 195 T CB 1.727 70.317 68.868 -0.463 0.000 1.013 195 T HN 0.830 nan 8.240 nan 0.000 0.465 196 G N 1.375 109.903 108.800 -0.454 0.000 2.470 196 G HA2 0.691 4.650 3.960 -0.000 0.000 0.320 196 G HA3 0.691 4.650 3.960 -0.000 0.000 0.320 196 G C -1.371 173.199 174.900 -0.551 0.000 1.245 196 G CA -0.499 44.399 45.100 -0.336 0.000 0.935 196 G HN 0.488 nan 8.290 nan 0.000 0.476 197 F N 0.143 119.920 119.950 -0.289 0.000 2.613 197 F HA 0.639 5.166 4.527 -0.000 0.000 0.342 197 F C 0.333 176.057 175.800 -0.127 0.000 1.066 197 F CA -1.039 56.842 58.000 -0.199 0.000 1.002 197 F CB 2.039 40.900 39.000 -0.232 0.000 1.319 197 F HN 0.176 nan 8.300 nan 0.000 0.495 198 I N 1.915 122.514 120.570 0.048 0.000 2.362 198 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 198 I C -1.265 174.789 176.117 -0.105 0.000 0.994 198 I CA -0.729 60.472 61.300 -0.165 0.000 1.158 198 I CB 1.561 39.138 38.000 -0.704 0.000 1.315 198 I HN 0.130 nan 8.210 nan 0.000 0.451 199 V N 5.993 125.936 119.914 0.048 0.000 2.419 199 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 199 V C 0.029 176.224 176.094 0.168 0.000 1.017 199 V CA -0.893 61.492 62.300 0.142 0.000 0.844 199 V CB 1.240 33.225 31.823 0.272 0.000 1.011 199 V HN 0.683 nan 8.190 nan 0.000 0.429 200 E N 2.846 123.121 120.200 0.125 0.000 2.437 200 E HA 0.165 4.515 4.350 -0.000 0.000 0.263 200 E C 1.123 177.724 176.600 0.001 0.000 1.030 200 E CA 0.391 56.869 56.400 0.130 0.000 0.934 200 E CB 1.275 31.068 29.700 0.156 0.000 0.943 200 E HN 0.730 nan 8.360 nan 0.000 0.444 201 A N 3.198 125.919 122.820 -0.165 0.000 2.016 201 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 201 A C 1.393 178.932 177.584 -0.075 0.000 1.162 201 A CA 1.185 53.053 52.037 -0.281 0.000 0.662 201 A CB -0.120 18.593 19.000 -0.478 0.000 0.812 201 A HN 0.682 nan 8.150 nan 0.000 0.450 202 D N 0.060 120.439 120.400 -0.035 0.000 2.413 202 D HA 0.025 4.665 4.640 -0.000 0.000 0.237 202 D C -0.279 176.022 176.300 0.002 0.000 1.171 202 D CA 0.161 54.151 54.000 -0.016 0.000 0.839 202 D CB -0.965 39.828 40.800 -0.011 0.000 0.950 202 D HN 0.120 nan 8.370 nan 0.000 0.499 203 T N 2.161 116.725 114.554 0.016 0.000 2.901 203 T HA 0.276 4.625 4.350 -0.000 0.000 0.301 203 T C -2.320 172.384 174.700 0.005 0.000 1.012 203 T CA -0.908 61.209 62.100 0.028 0.000 1.135 203 T CB 1.246 70.151 68.868 0.061 0.000 0.936 203 T HN 0.088 nan 8.240 nan 0.000 0.539 204 P HA 0.312 nan 4.420 nan 0.000 0.269 204 P C 1.093 178.387 177.300 -0.009 0.000 1.209 204 P CA 0.547 63.642 63.100 -0.008 0.000 0.776 204 P CB 0.458 32.157 31.700 -0.002 0.000 0.876 205 G N 1.868 110.652 108.800 -0.028 0.000 2.308 205 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 205 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 205 G C 0.190 175.033 174.900 -0.095 0.000 1.032 205 G CA -0.397 44.683 45.100 -0.033 0.000 0.623 205 G HN 0.498 nan 8.290 nan 0.000 0.506 206 I N 2.134 122.622 120.570 -0.137 0.000 2.517 206 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 206 I C 0.297 176.284 176.117 -0.217 0.000 1.106 206 I CA 0.561 61.688 61.300 -0.289 0.000 1.402 206 I CB 0.800 38.662 38.000 -0.230 0.000 1.399 206 I HN 0.237 nan 8.210 nan 0.000 0.535 207 Q N 7.092 126.737 119.800 -0.259 0.000 2.401 207 Q HA 0.484 4.824 4.340 -0.000 0.000 0.260 207 Q C -0.642 175.255 176.000 -0.172 0.000 1.034 207 Q CA -0.546 55.156 55.803 -0.167 0.000 0.737 207 Q CB 2.221 30.883 28.738 -0.126 0.000 1.227 207 Q HN 0.588 nan 8.270 nan 0.000 0.488 208 I N 1.285 121.777 120.570 -0.129 0.000 2.634 208 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 208 I C 1.031 177.095 176.117 -0.089 0.000 1.124 208 I CA 0.100 61.338 61.300 -0.103 0.000 1.417 208 I CB 0.838 38.804 38.000 -0.056 0.000 1.396 208 I HN 0.554 nan 8.210 nan 0.000 0.571 209 G N 3.942 112.689 108.800 -0.089 0.000 2.535 209 G HA2 0.533 4.493 3.960 -0.000 0.000 0.303 209 G HA3 0.533 4.493 3.960 -0.000 0.000 0.303 209 G C -0.461 174.404 174.900 -0.060 0.000 1.237 209 G CA -0.856 44.197 45.100 -0.079 0.000 0.986 209 G HN 0.691 nan 8.290 nan 0.000 0.494 210 R N -0.298 120.173 120.500 -0.050 0.000 2.738 210 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 210 R C 0.422 176.709 176.300 -0.022 0.000 1.062 210 R CA -0.559 55.522 56.100 -0.032 0.000 1.158 210 R CB 0.366 30.652 30.300 -0.024 0.000 1.046 210 R HN 0.433 nan 8.270 nan 0.000 0.493 211 K N 1.525 121.922 120.400 -0.004 0.000 2.472 211 K HA -0.064 4.255 4.320 -0.000 0.000 0.280 211 K C -0.548 176.074 176.600 0.037 0.000 1.028 211 K CA 0.167 56.466 56.287 0.020 0.000 1.045 211 K CB 0.482 33.002 32.500 0.033 0.000 0.902 211 K HN 0.497 nan 8.250 nan 0.000 0.478 212 E N 3.717 123.957 120.200 0.066 0.000 2.344 212 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 212 E C -0.573 176.104 176.600 0.128 0.000 1.021 212 E CA -0.358 56.114 56.400 0.120 0.000 0.887 212 E CB 0.649 30.487 29.700 0.229 0.000 0.997 212 E HN 0.334 nan 8.360 nan 0.000 0.429 213 L N 4.822 126.114 121.223 0.115 0.000 2.272 213 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 213 L C 0.074 176.994 176.870 0.084 0.000 1.045 213 L CA -0.362 54.529 54.840 0.084 0.000 0.842 213 L CB 0.052 42.146 42.059 0.059 0.000 1.224 213 L HN 0.242 nan 8.230 nan 0.000 0.430 214 N N 2.331 121.068 118.700 0.062 0.000 2.518 214 N HA 0.356 5.095 4.740 -0.000 0.000 0.284 214 N C 0.963 176.467 175.510 -0.009 0.000 1.230 214 N CA -0.713 52.348 53.050 0.018 0.000 0.941 214 N CB 1.164 39.641 38.487 -0.017 0.000 1.219 214 N HN 0.522 nan 8.380 nan 0.000 0.560 215 M N -0.270 119.306 119.600 -0.040 0.000 2.229 215 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 215 M C 0.392 176.664 176.300 -0.047 0.000 1.063 215 M CA 1.304 56.579 55.300 -0.042 0.000 1.114 215 M CB 0.068 32.636 32.600 -0.054 0.000 1.387 215 M HN 0.588 nan 8.290 nan 0.000 0.420 216 G N -1.148 107.614 108.800 -0.063 0.000 2.725 216 G HA2 0.379 4.339 3.960 -0.000 0.000 0.288 216 G HA3 0.379 4.339 3.960 -0.000 0.000 0.288 216 G C -1.030 173.835 174.900 -0.059 0.000 1.399 216 G CA -0.612 44.449 45.100 -0.065 0.000 0.859 216 G HN 0.407 nan 8.290 nan 0.000 0.479 217 Q N -1.064 118.707 119.800 -0.048 0.000 2.411 217 Q HA -0.239 4.101 4.340 -0.000 0.000 0.305 217 Q C 1.637 177.643 176.000 0.010 0.000 1.273 217 Q CA 0.584 56.374 55.803 -0.021 0.000 0.895 217 Q CB -0.645 28.071 28.738 -0.038 0.000 1.198 217 Q HN 0.598 nan 8.270 nan 0.000 0.470 218 R N -0.055 120.454 120.500 0.015 0.000 2.127 218 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 218 R C 2.456 178.796 176.300 0.068 0.000 1.134 218 R CA 1.919 58.042 56.100 0.039 0.000 0.975 218 R CB -0.310 30.009 30.300 0.032 0.000 0.865 218 R HN 0.779 nan 8.270 nan 0.000 0.447 219 C N -0.960 118.378 119.300 0.063 0.000 2.522 219 C HA 0.201 4.661 4.460 -0.000 0.000 0.271 219 C C 1.326 176.363 174.990 0.079 0.000 1.425 219 C CA -0.810 58.253 59.018 0.076 0.000 1.751 219 C CB -0.717 27.047 27.740 0.040 0.000 1.775 219 C HN 0.249 nan 8.230 nan 0.000 0.557 220 S N 1.204 116.954 115.700 0.083 0.000 2.592 220 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 220 S C -0.558 174.176 174.600 0.223 0.000 1.326 220 S CA -0.135 58.152 58.200 0.145 0.000 1.024 220 S CB 0.465 63.733 63.200 0.113 0.000 0.921 220 S HN 0.707 nan 8.310 nan 0.000 0.527 221 D N 1.484 122.072 120.400 0.314 0.000 2.198 221 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 221 D C -1.114 175.269 176.300 0.139 0.000 1.079 221 D CA -0.077 54.032 54.000 0.181 0.000 0.854 221 D CB 1.120 41.911 40.800 -0.015 0.000 1.148 221 D HN 0.415 nan 8.370 nan 0.000 0.456 222 T N 4.221 118.850 114.554 0.124 0.000 2.991 222 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 222 T C -0.776 173.991 174.700 0.112 0.000 1.015 222 T CA -0.987 61.208 62.100 0.158 0.000 1.007 222 T CB 1.144 70.160 68.868 0.247 0.000 1.034 222 T HN 0.587 nan 8.240 nan 0.000 0.446 223 R N 0.582 121.119 120.500 0.063 0.000 2.716 223 R HA 0.760 5.100 4.340 -0.000 0.000 0.271 223 R C -0.159 176.083 176.300 -0.096 0.000 1.028 223 R CA -1.406 54.680 56.100 -0.023 0.000 0.883 223 R CB 0.714 30.993 30.300 -0.034 0.000 1.250 223 R HN 0.690 nan 8.270 nan 0.000 0.465 224 G N 1.192 109.883 108.800 -0.181 0.000 2.594 224 G HA2 0.494 4.453 3.960 -0.000 0.000 0.243 224 G HA3 0.494 4.453 3.960 -0.000 0.000 0.243 224 G C -0.240 174.572 174.900 -0.147 0.000 1.229 224 G CA -0.703 44.276 45.100 -0.202 0.000 0.843 224 G HN 0.442 nan 8.290 nan 0.000 0.578 225 I N 0.170 120.659 120.570 -0.136 0.000 2.619 225 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 225 I C -0.758 175.286 176.117 -0.122 0.000 1.100 225 I CA -0.994 60.201 61.300 -0.175 0.000 1.043 225 I CB 2.462 40.321 38.000 -0.235 0.000 1.239 225 I HN 0.104 nan 8.210 nan 0.000 0.420 226 V N 5.567 125.369 119.914 -0.186 0.000 2.417 226 V HA 0.432 4.551 4.120 -0.000 0.000 0.291 226 V C -0.736 175.239 176.094 -0.199 0.000 1.024 226 V CA -0.428 61.818 62.300 -0.089 0.000 0.861 226 V CB 1.702 33.480 31.823 -0.074 0.000 0.985 226 V HN 0.390 nan 8.190 nan 0.000 0.436 227 F N 3.892 123.796 119.950 -0.077 0.000 2.404 227 F HA 0.497 5.023 4.527 -0.001 0.000 0.354 227 F C 0.548 176.315 175.800 -0.055 0.000 1.122 227 F CA -0.440 57.519 58.000 -0.068 0.000 1.080 227 F CB 1.358 40.303 39.000 -0.092 0.000 1.131 227 F HN 0.576 nan 8.300 nan 0.000 0.471 228 E N 2.694 122.933 120.200 0.066 0.000 2.218 228 E HA 0.273 4.623 4.350 -0.000 0.000 0.263 228 E C -1.183 175.438 176.600 0.035 0.000 0.879 228 E CA -0.931 55.495 56.400 0.043 0.000 0.762 228 E CB 1.418 31.124 29.700 0.010 0.000 1.166 228 E HN 0.554 nan 8.360 nan 0.000 0.415 229 D N 1.527 121.948 120.400 0.035 0.000 2.686 229 D HA -0.137 4.502 4.640 -0.000 0.000 0.235 229 D C -0.595 175.722 176.300 0.029 0.000 1.160 229 D CA 0.626 54.639 54.000 0.022 0.000 0.645 229 D CB -1.105 39.701 40.800 0.011 0.000 1.039 229 D HN 0.302 nan 8.370 nan 0.000 0.423 230 V N 0.690 120.635 119.914 0.051 0.000 2.389 230 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 230 V C 0.785 176.897 176.094 0.030 0.000 1.049 230 V CA -0.316 62.023 62.300 0.066 0.000 0.932 230 V CB 1.390 33.319 31.823 0.176 0.000 1.011 230 V HN -0.027 nan 8.190 nan 0.000 0.475 231 K N 4.285 124.703 120.400 0.030 0.000 2.349 231 K HA 0.340 4.660 4.320 -0.000 0.000 0.289 231 K C -0.267 176.358 176.600 0.040 0.000 1.064 231 K CA -0.250 56.054 56.287 0.029 0.000 0.947 231 K CB 1.078 33.595 32.500 0.028 0.000 1.007 231 K HN 0.503 nan 8.250 nan 0.000 0.478 232 V N 6.492 126.433 119.914 0.044 0.000 2.384 232 V HA 0.325 4.444 4.120 -0.000 0.000 0.287 232 V C -2.362 173.835 176.094 0.172 0.000 1.020 232 V CA -2.759 59.582 62.300 0.068 0.000 0.850 232 V CB 1.645 33.418 31.823 -0.084 0.000 0.987 232 V HN 0.638 nan 8.190 nan 0.000 0.436 233 P HA 0.100 nan 4.420 nan 0.000 0.271 233 P C 0.793 178.243 177.300 0.250 0.000 1.220 233 P CA -0.230 62.968 63.100 0.164 0.000 0.768 233 P CB 0.657 32.432 31.700 0.125 0.000 0.848 234 K N 3.720 124.281 120.400 0.268 0.000 2.173 234 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 234 K C 0.476 177.218 176.600 0.237 0.000 1.046 234 K CA 1.994 58.496 56.287 0.358 0.000 0.929 234 K CB -0.078 32.535 32.500 0.189 0.000 0.720 234 K HN 0.442 nan 8.250 nan 0.000 0.453 235 E N -0.268 120.024 120.200 0.154 0.000 2.494 235 E HA 0.023 4.372 4.350 -0.000 0.000 0.193 235 E C 0.568 177.230 176.600 0.103 0.000 1.074 235 E CA 0.378 56.842 56.400 0.107 0.000 0.867 235 E CB -0.149 29.599 29.700 0.079 0.000 0.924 235 E HN 0.430 nan 8.360 nan 0.000 0.502 236 N N 0.225 119.002 118.700 0.128 0.000 2.230 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.202 236 N C -0.485 175.051 175.510 0.044 0.000 1.119 236 N CA -0.217 52.884 53.050 0.085 0.000 0.851 236 N CB 0.839 39.378 38.487 0.087 0.000 0.990 236 N HN -0.025 nan 8.380 nan 0.000 0.497 237 V N 1.636 121.559 119.914 0.015 0.000 2.715 237 V HA -0.048 4.071 4.120 -0.000 0.000 0.299 237 V C 1.307 177.299 176.094 -0.171 0.000 1.054 237 V CA 0.003 62.168 62.300 -0.226 0.000 1.077 237 V CB 1.356 33.038 31.823 -0.235 0.000 0.972 237 V HN 0.178 nan 8.190 nan 0.000 0.484 238 L N 4.018 125.103 121.223 -0.230 0.000 1.993 238 L HA 0.041 4.380 4.340 -0.000 0.000 0.206 238 L C 1.554 178.381 176.870 -0.073 0.000 1.074 238 L CA 2.075 56.854 54.840 -0.102 0.000 0.746 238 L CB -0.426 41.609 42.059 -0.040 0.000 0.896 238 L HN 0.627 nan 8.230 nan 0.000 0.435 239 I N -3.279 117.241 120.570 -0.083 0.000 4.033 239 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 239 I C 0.835 176.926 176.117 -0.043 0.000 1.210 239 I CA 0.412 61.684 61.300 -0.046 0.000 1.341 239 I CB 1.141 39.124 38.000 -0.028 0.000 1.369 239 I HN 0.287 nan 8.210 nan 0.000 0.453 240 G N -0.079 108.679 108.800 -0.070 0.000 2.427 240 G HA2 0.180 4.140 3.960 -0.000 0.000 0.306 240 G HA3 0.180 4.140 3.960 -0.000 0.000 0.306 240 G C -2.030 172.819 174.900 -0.085 0.000 1.280 240 G CA -0.607 44.464 45.100 -0.048 0.000 0.837 240 G HN -0.093 nan 8.290 nan 0.000 0.482 241 D N -0.670 119.711 120.400 -0.032 0.000 2.357 241 D HA 0.443 5.083 4.640 -0.000 0.000 0.242 241 D C 1.482 177.768 176.300 -0.023 0.000 1.153 241 D CA 1.642 55.622 54.000 -0.033 0.000 0.918 241 D CB 0.899 41.720 40.800 0.036 0.000 1.181 241 D HN 1.479 nan 8.370 nan 0.000 0.435 242 G N 0.699 109.488 108.800 -0.017 0.000 2.238 242 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.270 242 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.270 242 G C 1.161 176.102 174.900 0.068 0.000 0.977 242 G CA 1.031 46.142 45.100 0.018 0.000 0.639 242 G HN 0.657 nan 8.290 nan 0.000 0.544 243 A N 0.221 123.059 122.820 0.030 0.000 2.021 243 A HA 0.452 4.772 4.320 -0.000 0.000 0.216 243 A C 2.765 180.400 177.584 0.085 0.000 1.163 243 A CA 1.662 53.725 52.037 0.044 0.000 0.676 243 A CB -0.872 18.123 19.000 -0.009 0.000 0.818 243 A HN 1.558 nan 8.150 nan 0.000 0.453 244 G N -0.514 108.337 108.800 0.084 0.000 2.556 244 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 244 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 244 G C 1.434 176.443 174.900 0.181 0.000 1.156 244 G CA 1.373 46.551 45.100 0.130 0.000 0.766 244 G HN 0.477 nan 8.290 nan 0.000 0.583 245 F N 1.683 121.716 119.950 0.138 0.000 2.134 245 F HA -0.080 4.446 4.527 -0.000 0.000 0.299 245 F C 3.018 178.861 175.800 0.070 0.000 1.097 245 F CA 2.053 60.118 58.000 0.109 0.000 1.264 245 F CB -0.121 38.990 39.000 0.185 0.000 1.001 245 F HN 0.064 nan 8.300 nan 0.000 0.479 246 K N -0.241 120.292 120.400 0.222 0.000 2.009 246 K HA -0.140 4.179 4.320 -0.000 0.000 0.210 246 K C 2.093 178.674 176.600 -0.032 0.000 1.049 246 K CA 1.290 57.640 56.287 0.105 0.000 0.929 246 K CB -1.268 31.292 32.500 0.101 0.000 0.714 246 K HN 0.270 nan 8.250 nan 0.000 0.440 247 V N 1.097 120.990 119.914 -0.035 0.000 2.220 247 V HA -0.323 3.796 4.120 -0.000 0.000 0.250 247 V C 2.630 178.571 176.094 -0.255 0.000 1.056 247 V CA 2.319 64.551 62.300 -0.112 0.000 1.016 247 V CB -1.173 30.621 31.823 -0.049 0.000 0.639 247 V HN 0.589 nan 8.190 nan 0.000 0.446 248 A N -0.656 122.016 122.820 -0.247 0.000 1.917 248 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 248 A C 2.165 179.410 177.584 -0.565 0.000 1.182 248 A CA 2.398 54.211 52.037 -0.374 0.000 0.633 248 A CB -0.490 18.423 19.000 -0.145 0.000 0.819 248 A HN 0.472 nan 8.150 nan 0.000 0.448 249 M N -0.659 118.710 119.600 -0.386 0.000 2.319 249 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 249 M C 2.241 178.452 176.300 -0.149 0.000 1.068 249 M CA 1.206 56.391 55.300 -0.191 0.000 1.118 249 M CB -1.835 30.701 32.600 -0.108 0.000 1.395 249 M HN 0.466 nan 8.290 nan 0.000 0.435 250 G N 0.159 108.843 108.800 -0.192 0.000 2.408 250 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 250 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 250 G C 1.712 176.490 174.900 -0.204 0.000 1.150 250 G CA 1.018 46.038 45.100 -0.134 0.000 0.776 250 G HN 0.509 nan 8.290 nan 0.000 0.542 251 A N 0.944 123.526 122.820 -0.396 0.000 1.903 251 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 251 A C 2.182 179.562 177.584 -0.339 0.000 1.191 251 A CA 1.627 53.389 52.037 -0.460 0.000 0.638 251 A CB -0.755 17.829 19.000 -0.694 0.000 0.823 251 A HN 0.387 nan 8.150 nan 0.000 0.451 252 F N 0.179 120.046 119.950 -0.139 0.000 2.161 252 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 252 F C 2.128 177.891 175.800 -0.062 0.000 1.089 252 F CA 1.023 58.953 58.000 -0.116 0.000 1.282 252 F CB -0.496 38.452 39.000 -0.087 0.000 1.010 252 F HN 0.201 nan 8.300 nan 0.000 0.485 253 D N 0.550 121.031 120.400 0.134 0.000 2.157 253 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 253 D C 1.873 178.216 176.300 0.072 0.000 1.004 253 D CA 1.546 55.605 54.000 0.099 0.000 0.854 253 D CB -0.268 40.569 40.800 0.062 0.000 0.936 253 D HN 0.238 nan 8.370 nan 0.000 0.446 254 K N -0.824 119.580 120.400 0.006 0.000 2.426 254 K HA 0.058 4.377 4.320 -0.000 0.000 0.193 254 K C 1.697 178.284 176.600 -0.021 0.000 1.028 254 K CA 0.989 57.268 56.287 -0.013 0.000 1.047 254 K CB 0.472 32.899 32.500 -0.121 0.000 0.821 254 K HN 0.301 nan 8.250 nan 0.000 0.513 255 T N -2.720 111.827 114.554 -0.011 0.000 3.026 255 T HA 0.102 4.452 4.350 -0.000 0.000 0.245 255 T C 1.883 176.608 174.700 0.042 0.000 1.004 255 T CA -0.271 61.823 62.100 -0.009 0.000 1.069 255 T CB 0.145 68.966 68.868 -0.079 0.000 1.005 255 T HN -0.050 nan 8.240 nan 0.000 0.472 256 R N 1.895 122.446 120.500 0.085 0.000 2.096 256 R HA 0.004 4.343 4.340 -0.000 0.000 0.240 256 R C -0.717 175.630 176.300 0.078 0.000 1.139 256 R CA 2.110 58.254 56.100 0.073 0.000 0.952 256 R CB -1.233 29.111 30.300 0.072 0.000 0.854 256 R HN 0.369 nan 8.270 nan 0.000 0.436 257 P HA -0.159 nan 4.420 nan 0.000 0.217 257 P C 0.969 178.289 177.300 0.034 0.000 1.148 257 P CA 1.201 64.372 63.100 0.119 0.000 0.828 257 P CB 0.101 31.896 31.700 0.159 0.000 0.783 258 V N -1.296 118.633 119.914 0.025 0.000 2.591 258 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 258 V C 2.376 178.444 176.094 -0.043 0.000 1.053 258 V CA 1.262 63.547 62.300 -0.024 0.000 1.068 258 V CB -0.916 30.927 31.823 0.034 0.000 0.689 258 V HN -0.026 nan 8.190 nan 0.000 0.462 259 V N 0.612 120.536 119.914 0.016 0.000 2.358 259 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 259 V C 2.744 178.851 176.094 0.022 0.000 1.047 259 V CA 1.889 64.254 62.300 0.109 0.000 1.035 259 V CB -0.992 30.928 31.823 0.163 0.000 0.658 259 V HN 0.535 nan 8.190 nan 0.000 0.452 260 A N 0.186 122.989 122.820 -0.029 0.000 1.902 260 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 260 A C 2.402 179.812 177.584 -0.291 0.000 1.181 260 A CA 2.071 54.055 52.037 -0.087 0.000 0.623 260 A CB -0.763 18.267 19.000 0.050 0.000 0.818 260 A HN 0.569 nan 8.150 nan 0.000 0.443 261 A N -0.546 121.961 122.820 -0.522 0.000 2.015 261 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 261 A C 2.339 179.630 177.584 -0.488 0.000 1.163 261 A CA 1.763 53.183 52.037 -1.027 0.000 0.646 261 A CB -1.240 17.081 19.000 -1.132 0.000 0.806 261 A HN 0.696 nan 8.150 nan 0.000 0.448 262 G N -0.266 108.356 108.800 -0.296 0.000 2.421 262 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.216 262 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.216 262 G C 1.764 176.440 174.900 -0.374 0.000 1.171 262 G CA 1.421 46.407 45.100 -0.189 0.000 0.775 262 G HN 0.766 nan 8.290 nan 0.000 0.543 263 A N 0.474 122.892 122.820 -0.671 0.000 1.902 263 A HA 0.021 4.340 4.320 -0.000 0.000 0.217 263 A C 2.740 180.120 177.584 -0.340 0.000 1.181 263 A CA 2.621 54.188 52.037 -0.783 0.000 0.623 263 A CB -0.925 17.641 19.000 -0.723 0.000 0.818 263 A HN 1.011 nan 8.150 nan 0.000 0.443 264 V N -0.867 118.918 119.914 -0.215 0.000 2.358 264 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 264 V C 2.269 178.352 176.094 -0.020 0.000 1.047 264 V CA 2.294 64.556 62.300 -0.064 0.000 1.035 264 V CB -1.673 30.200 31.823 0.082 0.000 0.658 264 V HN 0.474 nan 8.190 nan 0.000 0.452 265 G N 1.235 110.012 108.800 -0.038 0.000 2.574 265 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 265 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 265 G C 1.586 176.515 174.900 0.049 0.000 1.173 265 G CA 1.790 46.926 45.100 0.060 0.000 0.772 265 G HN 0.662 nan 8.290 nan 0.000 0.585 266 L N 1.474 122.671 121.223 -0.043 0.000 2.046 266 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 266 L C 2.865 179.698 176.870 -0.061 0.000 1.077 266 L CA 2.294 57.096 54.840 -0.063 0.000 0.747 266 L CB -1.310 40.720 42.059 -0.049 0.000 0.896 266 L HN 0.265 nan 8.230 nan 0.000 0.432 267 A N -0.677 122.109 122.820 -0.056 0.000 1.902 267 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 267 A C 2.282 179.871 177.584 0.009 0.000 1.181 267 A CA 1.626 53.640 52.037 -0.039 0.000 0.623 267 A CB -0.676 18.289 19.000 -0.058 0.000 0.818 267 A HN 0.597 nan 8.150 nan 0.000 0.443 268 Q N -0.153 119.686 119.800 0.065 0.000 2.124 268 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 268 Q C 2.139 178.235 176.000 0.160 0.000 0.977 268 Q CA 2.116 58.012 55.803 0.156 0.000 0.850 268 Q CB -0.255 28.640 28.738 0.261 0.000 0.901 268 Q HN 0.581 nan 8.270 nan 0.000 0.429 269 R N -0.080 120.410 120.500 -0.015 0.000 2.070 269 R HA -0.014 4.325 4.340 -0.000 0.000 0.233 269 R C 2.036 178.259 176.300 -0.129 0.000 1.137 269 R CA 1.836 57.733 56.100 -0.338 0.000 0.945 269 R CB -1.022 28.919 30.300 -0.598 0.000 0.845 269 R HN 0.276 nan 8.270 nan 0.000 0.430 270 A N 0.781 123.553 122.820 -0.080 0.000 1.917 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 270 A C 2.121 179.706 177.584 0.001 0.000 1.182 270 A CA 1.800 53.814 52.037 -0.039 0.000 0.633 270 A CB -0.889 18.090 19.000 -0.034 0.000 0.819 270 A HN 0.407 nan 8.150 nan 0.000 0.448 271 L N -0.066 121.171 121.223 0.024 0.000 2.046 271 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 271 L C 1.694 178.606 176.870 0.069 0.000 1.077 271 L CA 2.543 57.412 54.840 0.048 0.000 0.747 271 L CB -0.634 41.458 42.059 0.055 0.000 0.896 271 L HN 0.347 nan 8.230 nan 0.000 0.432 272 D N -0.581 119.876 120.400 0.095 0.000 2.117 272 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 272 D C 2.117 178.474 176.300 0.096 0.000 0.987 272 D CA 1.067 55.137 54.000 0.117 0.000 0.829 272 D CB -0.073 40.844 40.800 0.196 0.000 0.961 272 D HN 0.364 nan 8.370 nan 0.000 0.460 273 E N 0.753 120.992 120.200 0.065 0.000 2.051 273 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 273 E C 2.097 178.756 176.600 0.098 0.000 0.991 273 E CA 0.957 57.399 56.400 0.069 0.000 0.799 273 E CB -0.344 29.369 29.700 0.022 0.000 0.748 273 E HN 0.229 nan 8.360 nan 0.000 0.449 274 A N 0.695 123.560 122.820 0.074 0.000 1.969 274 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 274 A C 2.396 180.060 177.584 0.133 0.000 1.169 274 A CA 1.926 54.020 52.037 0.096 0.000 0.635 274 A CB -0.682 18.355 19.000 0.062 0.000 0.810 274 A HN 0.258 nan 8.150 nan 0.000 0.445 275 T N 0.076 114.694 114.554 0.107 0.000 2.812 275 T HA -0.088 4.261 4.350 -0.000 0.000 0.264 275 T C 1.886 176.649 174.700 0.104 0.000 1.042 275 T CA 1.578 63.736 62.100 0.097 0.000 1.140 275 T CB -0.156 68.757 68.868 0.076 0.000 0.870 275 T HN 0.546 nan 8.240 nan 0.000 0.445 276 K N 0.349 120.821 120.400 0.119 0.000 2.026 276 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 276 K C 2.122 178.805 176.600 0.139 0.000 1.048 276 K CA 1.419 57.776 56.287 0.117 0.000 0.929 276 K CB -0.348 32.227 32.500 0.125 0.000 0.713 276 K HN 0.325 nan 8.250 nan 0.000 0.439 277 Y N 1.200 121.534 120.300 0.056 0.000 2.242 277 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 277 Y C 2.125 178.050 175.900 0.042 0.000 1.137 277 Y CA 1.207 59.339 58.100 0.054 0.000 1.181 277 Y CB -0.218 38.269 38.460 0.046 0.000 0.989 277 Y HN 0.049 nan 8.280 nan 0.000 0.527 278 A N -0.303 122.595 122.820 0.130 0.000 2.067 278 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 278 A C 2.002 179.578 177.584 -0.013 0.000 1.158 278 A CA 1.448 53.522 52.037 0.060 0.000 0.661 278 A CB -0.916 18.148 19.000 0.107 0.000 0.801 278 A HN 0.541 nan 8.150 nan 0.000 0.452 279 L N -1.253 119.962 121.223 -0.012 0.000 2.558 279 L HA 0.016 4.356 4.340 -0.000 0.000 0.225 279 L C 2.002 178.833 176.870 -0.064 0.000 1.128 279 L CA 0.571 55.395 54.840 -0.026 0.000 0.868 279 L CB -0.042 42.018 42.059 0.003 0.000 1.006 279 L HN 0.451 nan 8.230 nan 0.000 0.454 280 E N -0.708 119.412 120.200 -0.132 0.000 2.228 280 E HA 0.030 4.380 4.350 -0.000 0.000 0.197 280 E C 0.642 177.105 176.600 -0.228 0.000 0.909 280 E CA -0.340 55.964 56.400 -0.162 0.000 0.911 280 E CB 0.335 29.936 29.700 -0.166 0.000 0.887 280 E HN 0.017 nan 8.360 nan 0.000 0.481 281 R N 2.906 123.161 120.500 -0.407 0.000 2.442 281 R HA 0.039 4.378 4.340 -0.000 0.000 0.291 281 R C -0.731 175.474 176.300 -0.159 0.000 1.069 281 R CA 0.233 56.111 56.100 -0.370 0.000 1.022 281 R CB 0.301 30.214 30.300 -0.645 0.000 0.976 281 R HN -0.173 nan 8.270 nan 0.000 0.443 282 K N 3.285 123.628 120.400 -0.095 0.000 2.164 282 K HA 0.410 4.730 4.320 -0.000 0.000 0.258 282 K C -0.693 175.908 176.600 0.002 0.000 0.951 282 K CA -0.745 55.523 56.287 -0.033 0.000 0.844 282 K CB 1.849 34.328 32.500 -0.036 0.000 1.099 282 K HN 0.820 nan 8.250 nan 0.000 0.435 283 T N -1.895 112.724 114.554 0.108 0.000 2.916 283 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 283 T C -0.053 174.836 174.700 0.314 0.000 1.031 283 T CA -0.726 61.431 62.100 0.094 0.000 0.993 283 T CB 0.203 69.206 68.868 0.225 0.000 1.045 283 T HN 0.554 nan 8.240 nan 0.000 0.454 284 F N 1.199 121.207 119.950 0.097 0.000 3.090 284 F HA -0.092 4.434 4.527 -0.001 0.000 0.282 284 F C 1.637 177.476 175.800 0.065 0.000 0.923 284 F CA 1.217 59.269 58.000 0.086 0.000 0.977 284 F CB -2.063 37.008 39.000 0.119 0.000 0.954 284 F HN 1.550 nan 8.300 nan 0.000 0.695 285 G N -0.725 108.146 108.800 0.119 0.000 2.159 285 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 285 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 285 G C 0.124 175.042 174.900 0.031 0.000 0.977 285 G CA 0.277 45.413 45.100 0.061 0.000 0.652 285 G HN 0.548 nan 8.290 nan 0.000 0.531 286 K N -0.275 120.143 120.400 0.030 0.000 2.469 286 K HA 0.621 4.940 4.320 -0.000 0.000 0.254 286 K C 0.451 177.000 176.600 -0.086 0.000 0.939 286 K CA -1.151 55.093 56.287 -0.072 0.000 0.812 286 K CB 2.109 34.486 32.500 -0.205 0.000 1.301 286 K HN 0.099 nan 8.250 nan 0.000 0.433 287 L N 2.488 123.652 121.223 -0.097 0.000 2.516 287 L HA -0.093 4.247 4.340 -0.000 0.000 0.288 287 L C 1.744 178.557 176.870 -0.095 0.000 1.246 287 L CA 0.116 54.907 54.840 -0.082 0.000 0.844 287 L CB 0.026 42.043 42.059 -0.070 0.000 1.106 287 L HN 0.572 nan 8.230 nan 0.000 0.509 288 L N 2.246 123.470 121.223 0.002 0.000 2.131 288 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 288 L C 2.278 179.194 176.870 0.075 0.000 1.092 288 L CA 0.875 55.787 54.840 0.121 0.000 0.759 288 L CB -0.470 41.672 42.059 0.139 0.000 0.903 288 L HN 0.768 nan 8.230 nan 0.000 0.435 289 V N -3.007 116.921 119.914 0.023 0.000 2.594 289 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 289 V C 1.714 177.806 176.094 -0.003 0.000 1.069 289 V CA 1.499 63.816 62.300 0.029 0.000 1.082 289 V CB -0.690 31.145 31.823 0.021 0.000 0.680 289 V HN 0.440 nan 8.190 nan 0.000 0.469 290 E N -0.583 119.561 120.200 -0.093 0.000 2.512 290 E HA 0.025 4.374 4.350 -0.000 0.000 0.195 290 E C -0.071 176.418 176.600 -0.186 0.000 1.083 290 E CA -0.029 56.285 56.400 -0.143 0.000 0.873 290 E CB -0.083 29.499 29.700 -0.197 0.000 0.897 290 E HN 0.699 nan 8.360 nan 0.000 0.514 291 H N 0.791 119.875 119.070 0.024 0.000 2.641 291 H HA 0.096 4.652 4.556 -0.000 0.000 0.295 291 H C 0.696 176.023 175.328 -0.003 0.000 1.070 291 H CA -0.184 55.865 56.048 0.002 0.000 1.257 291 H CB 1.154 30.926 29.762 0.017 0.000 1.393 291 H HN 0.156 nan 8.280 nan 0.000 0.464 292 Q N 3.067 122.912 119.800 0.074 0.000 2.156 292 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 292 Q C 1.884 177.864 176.000 -0.033 0.000 0.995 292 Q CA 1.968 57.765 55.803 -0.009 0.000 0.877 292 Q CB 0.200 28.844 28.738 -0.157 0.000 0.920 292 Q HN 0.804 nan 8.270 nan 0.000 0.416 293 A N 0.320 123.105 122.820 -0.059 0.000 1.978 293 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 293 A C 1.850 179.496 177.584 0.103 0.000 1.170 293 A CA 1.259 53.284 52.037 -0.021 0.000 0.636 293 A CB -0.432 18.540 19.000 -0.046 0.000 0.810 293 A HN 0.388 nan 8.150 nan 0.000 0.448 294 I N -0.641 120.004 120.570 0.125 0.000 2.333 294 I HA -0.089 4.081 4.170 -0.000 0.000 0.246 294 I C 2.552 178.762 176.117 0.155 0.000 1.106 294 I CA 1.317 62.699 61.300 0.138 0.000 1.411 294 I CB -1.423 36.668 38.000 0.152 0.000 1.082 294 I HN 0.214 nan 8.210 nan 0.000 0.420 295 S N 1.061 116.867 115.700 0.177 0.000 2.359 295 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 295 S C 1.932 176.682 174.600 0.249 0.000 1.035 295 S CA 1.379 59.693 58.200 0.191 0.000 1.018 295 S CB -0.374 62.953 63.200 0.210 0.000 0.876 295 S HN 0.228 nan 8.310 nan 0.000 0.448 296 F N 1.360 121.327 119.950 0.028 0.000 2.154 296 F HA -0.082 4.445 4.527 -0.001 0.000 0.301 296 F C 2.324 178.137 175.800 0.022 0.000 1.087 296 F CA 0.919 58.932 58.000 0.021 0.000 1.274 296 F CB -0.642 38.368 39.000 0.017 0.000 1.009 296 F HN 0.183 nan 8.300 nan 0.000 0.485 297 M N -0.819 118.904 119.600 0.205 0.000 2.086 297 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 297 M C 2.164 178.506 176.300 0.071 0.000 1.067 297 M CA 1.681 57.050 55.300 0.114 0.000 1.116 297 M CB -0.339 32.321 32.600 0.099 0.000 1.348 297 M HN 0.130 nan 8.290 nan 0.000 0.407 298 L N -0.683 120.586 121.223 0.076 0.000 2.027 298 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 298 L C 2.707 179.590 176.870 0.021 0.000 1.074 298 L CA 1.091 55.962 54.840 0.051 0.000 0.745 298 L CB -0.988 41.108 42.059 0.061 0.000 0.898 298 L HN 0.339 nan 8.230 nan 0.000 0.433 299 A N 0.234 123.054 122.820 -0.000 0.000 1.896 299 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 299 A C 2.178 179.737 177.584 -0.042 0.000 1.206 299 A CA 2.318 54.325 52.037 -0.050 0.000 0.647 299 A CB -0.665 18.247 19.000 -0.147 0.000 0.828 299 A HN 0.505 nan 8.150 nan 0.000 0.455 300 E N -1.106 119.074 120.200 -0.033 0.000 2.150 300 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 300 E C 2.139 178.741 176.600 0.004 0.000 0.985 300 E CA 1.198 57.589 56.400 -0.015 0.000 0.814 300 E CB -0.226 29.474 29.700 -0.000 0.000 0.752 300 E HN 0.696 nan 8.360 nan 0.000 0.466 301 M N 0.375 119.980 119.600 0.008 0.000 2.077 301 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 301 M C 2.561 178.868 176.300 0.012 0.000 1.070 301 M CA 1.423 56.727 55.300 0.007 0.000 1.125 301 M CB -0.257 32.351 32.600 0.015 0.000 1.339 301 M HN 0.123 nan 8.290 nan 0.000 0.409 302 A N 0.358 123.186 122.820 0.013 0.000 1.917 302 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 302 A C 2.116 179.710 177.584 0.017 0.000 1.182 302 A CA 1.907 53.952 52.037 0.014 0.000 0.633 302 A CB -0.707 18.296 19.000 0.004 0.000 0.819 302 A HN 0.475 nan 8.150 nan 0.000 0.448 303 M N -0.895 118.712 119.600 0.012 0.000 2.065 303 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 303 M C 2.184 178.533 176.300 0.082 0.000 1.069 303 M CA 2.132 57.450 55.300 0.030 0.000 1.110 303 M CB -0.382 32.230 32.600 0.020 0.000 1.328 303 M HN 0.317 nan 8.290 nan 0.000 0.405 304 K N -0.280 120.167 120.400 0.079 0.000 2.097 304 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 304 K C 1.818 178.469 176.600 0.085 0.000 1.049 304 K CA 1.224 57.573 56.287 0.104 0.000 0.933 304 K CB -0.333 32.144 32.500 -0.039 0.000 0.717 304 K HN 0.154 nan 8.250 nan 0.000 0.442 305 V N 1.798 121.740 119.914 0.046 0.000 2.343 305 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 305 V C 2.167 178.318 176.094 0.096 0.000 1.051 305 V CA 1.670 64.004 62.300 0.056 0.000 1.036 305 V CB -0.346 31.506 31.823 0.047 0.000 0.654 305 V HN 0.286 nan 8.190 nan 0.000 0.451 306 E N 0.115 120.362 120.200 0.078 0.000 2.150 306 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 306 E C 2.170 178.813 176.600 0.072 0.000 0.985 306 E CA 1.077 57.509 56.400 0.052 0.000 0.814 306 E CB -0.142 29.565 29.700 0.012 0.000 0.752 306 E HN 0.547 nan 8.360 nan 0.000 0.466 307 L N 0.129 121.432 121.223 0.133 0.000 2.131 307 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 307 L C 2.580 179.595 176.870 0.242 0.000 1.087 307 L CA 0.791 55.720 54.840 0.148 0.000 0.767 307 L CB -0.542 41.607 42.059 0.151 0.000 0.917 307 L HN -0.002 nan 8.230 nan 0.000 0.441 308 A N 0.764 123.818 122.820 0.390 0.000 1.865 308 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 308 A C 2.400 180.152 177.584 0.281 0.000 1.191 308 A CA 2.147 54.417 52.037 0.389 0.000 0.623 308 A CB -0.646 18.466 19.000 0.188 0.000 0.826 308 A HN 0.341 nan 8.150 nan 0.000 0.444 309 R N -0.746 119.878 120.500 0.207 0.000 2.115 309 R HA -0.183 4.156 4.340 -0.000 0.000 0.239 309 R C 2.286 178.430 176.300 -0.261 0.000 1.133 309 R CA 2.424 58.570 56.100 0.077 0.000 0.935 309 R CB -0.421 29.927 30.300 0.081 0.000 0.853 309 R HN 0.562 nan 8.270 nan 0.000 0.433 310 M N 0.270 119.820 119.600 -0.083 0.000 2.080 310 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 310 M C 2.555 178.816 176.300 -0.065 0.000 1.068 310 M CA 2.153 57.414 55.300 -0.064 0.000 1.109 310 M CB -0.474 32.156 32.600 0.050 0.000 1.342 310 M HN 0.420 nan 8.290 nan 0.000 0.405 311 S N 1.009 116.724 115.700 0.024 0.000 2.365 311 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 311 S C 1.914 176.574 174.600 0.100 0.000 1.039 311 S CA 1.840 60.089 58.200 0.082 0.000 1.033 311 S CB -1.053 62.227 63.200 0.134 0.000 0.887 311 S HN 0.660 nan 8.310 nan 0.000 0.447 312 Y N 1.303 121.653 120.300 0.083 0.000 2.314 312 Y HA 0.215 4.764 4.550 -0.001 0.000 0.293 312 Y C 2.323 178.230 175.900 0.012 0.000 1.129 312 Y CA 1.002 59.131 58.100 0.049 0.000 1.201 312 Y CB -0.988 37.482 38.460 0.017 0.000 0.999 312 Y HN 0.282 nan 8.280 nan 0.000 0.541 313 Q N 0.052 119.513 119.800 -0.565 0.000 2.170 313 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 313 Q C 2.246 178.257 176.000 0.018 0.000 0.976 313 Q CA 1.561 57.133 55.803 -0.385 0.000 0.858 313 Q CB -0.155 28.376 28.738 -0.344 0.000 0.907 313 Q HN 0.333 nan 8.270 nan 0.000 0.433 314 R N 0.882 121.384 120.500 0.003 0.000 2.062 314 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 314 R C 1.886 178.246 176.300 0.100 0.000 1.128 314 R CA 1.661 57.764 56.100 0.005 0.000 0.960 314 R CB -0.793 29.458 30.300 -0.082 0.000 0.855 314 R HN 0.204 nan 8.270 nan 0.000 0.432 315 A N 0.160 123.067 122.820 0.144 0.000 1.969 315 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 315 A C 2.286 179.996 177.584 0.211 0.000 1.169 315 A CA 1.638 53.801 52.037 0.210 0.000 0.635 315 A CB -0.827 18.314 19.000 0.235 0.000 0.810 315 A HN 0.463 nan 8.150 nan 0.000 0.445 316 A N -1.914 121.044 122.820 0.230 0.000 1.968 316 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 316 A C 1.928 179.712 177.584 0.333 0.000 1.169 316 A CA 1.285 53.476 52.037 0.256 0.000 0.638 316 A CB -0.709 18.414 19.000 0.205 0.000 0.812 316 A HN 0.816 nan 8.150 nan 0.000 0.446 317 W N 1.042 122.449 121.300 0.179 0.000 2.436 317 W HA -0.046 4.614 4.660 -0.000 0.000 0.284 317 W C 1.919 178.443 176.519 0.008 0.000 1.225 317 W CA 1.515 58.916 57.345 0.093 0.000 1.271 317 W CB 0.196 29.659 29.460 0.006 0.000 1.114 317 W HN 0.328 nan 8.180 nan 0.000 0.559 318 E N -0.121 120.139 120.200 0.100 0.000 2.028 318 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 318 E C 2.265 178.785 176.600 -0.134 0.000 0.988 318 E CA 1.600 57.950 56.400 -0.083 0.000 0.799 318 E CB -1.228 28.532 29.700 0.100 0.000 0.755 318 E HN 0.264 nan 8.360 nan 0.000 0.447 319 V N 2.266 122.176 119.914 -0.007 0.000 2.407 319 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 319 V C 1.367 177.419 176.094 -0.071 0.000 1.055 319 V CA 2.144 64.438 62.300 -0.010 0.000 1.049 319 V CB -0.335 31.520 31.823 0.053 0.000 0.662 319 V HN 0.062 nan 8.190 nan 0.000 0.455 320 D N 0.069 120.418 120.400 -0.085 0.000 2.221 320 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 320 D C 2.143 178.278 176.300 -0.274 0.000 0.982 320 D CA 1.573 55.497 54.000 -0.127 0.000 0.857 320 D CB -0.156 40.597 40.800 -0.078 0.000 0.934 320 D HN 0.478 nan 8.370 nan 0.000 0.475 321 S N -1.120 114.306 115.700 -0.456 0.000 2.701 321 S HA 0.277 4.747 4.470 -0.000 0.000 0.220 321 S C 1.649 176.082 174.600 -0.279 0.000 0.954 321 S CA 0.482 58.376 58.200 -0.509 0.000 0.936 321 S CB 0.394 63.053 63.200 -0.901 0.000 0.777 321 S HN 0.451 nan 8.310 nan 0.000 0.518 322 G N 1.712 110.405 108.800 -0.179 0.000 2.284 322 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.247 322 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.247 322 G C 0.222 175.076 174.900 -0.075 0.000 1.012 322 G CA -0.119 44.918 45.100 -0.105 0.000 0.618 322 G HN 0.494 nan 8.290 nan 0.000 0.521 323 R N 0.781 121.224 120.500 -0.094 0.000 2.679 323 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 323 R C 0.977 177.282 176.300 0.009 0.000 1.076 323 R CA 0.137 56.218 56.100 -0.032 0.000 1.160 323 R CB 0.305 30.592 30.300 -0.022 0.000 1.054 323 R HN 0.689 nan 8.270 nan 0.000 0.507 324 R N -0.025 120.503 120.500 0.047 0.000 2.500 324 R HA 0.201 4.541 4.340 -0.000 0.000 0.277 324 R C -0.208 176.180 176.300 0.147 0.000 1.026 324 R CA -0.520 55.627 56.100 0.079 0.000 1.058 324 R CB 0.499 30.840 30.300 0.069 0.000 1.078 324 R HN 0.916 nan 8.270 nan 0.000 0.509 325 N N -0.604 118.201 118.700 0.176 0.000 2.238 325 N HA 0.028 4.768 4.740 -0.000 0.000 0.235 325 N C -0.094 175.571 175.510 0.259 0.000 1.209 325 N CA -0.526 52.689 53.050 0.275 0.000 0.879 325 N CB 0.919 39.549 38.487 0.238 0.000 1.136 325 N HN 0.534 nan 8.380 nan 0.000 0.517 326 T N 0.419 115.091 114.554 0.197 0.000 2.653 326 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 326 T C 1.203 176.007 174.700 0.173 0.000 1.035 326 T CA 1.674 63.874 62.100 0.167 0.000 1.154 326 T CB -0.492 68.462 68.868 0.143 0.000 0.862 326 T HN 0.443 nan 8.240 nan 0.000 0.441 327 Y N 0.762 121.068 120.300 0.009 0.000 2.049 327 Y HA -0.241 4.309 4.550 -0.000 0.000 0.277 327 Y C 2.162 178.014 175.900 -0.081 0.000 1.143 327 Y CA 1.300 59.344 58.100 -0.094 0.000 1.115 327 Y CB -0.777 37.530 38.460 -0.254 0.000 0.975 327 Y HN 0.256 nan 8.280 nan 0.000 0.487 328 Y N -0.168 120.236 120.300 0.174 0.000 2.224 328 Y HA -0.160 4.390 4.550 -0.001 0.000 0.289 328 Y C 2.632 178.552 175.900 0.033 0.000 1.146 328 Y CA 1.248 59.373 58.100 0.042 0.000 1.182 328 Y CB -1.113 37.449 38.460 0.171 0.000 0.983 328 Y HN 0.274 nan 8.280 nan 0.000 0.524 329 A N -0.818 122.132 122.820 0.216 0.000 1.872 329 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 329 A C 2.385 180.025 177.584 0.095 0.000 1.187 329 A CA 1.791 53.926 52.037 0.162 0.000 0.614 329 A CB -0.947 18.146 19.000 0.154 0.000 0.826 329 A HN 0.348 nan 8.150 nan 0.000 0.442 330 S N -0.065 115.665 115.700 0.051 0.000 2.447 330 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 330 S C 1.706 176.298 174.600 -0.013 0.000 1.006 330 S CA 1.127 59.334 58.200 0.011 0.000 0.957 330 S CB -0.483 62.718 63.200 0.001 0.000 0.773 330 S HN 0.532 nan 8.310 nan 0.000 0.507 331 I N 1.713 122.243 120.570 -0.066 0.000 2.142 331 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 331 I C 2.795 178.948 176.117 0.061 0.000 1.078 331 I CA 1.248 62.506 61.300 -0.070 0.000 1.343 331 I CB -0.649 37.239 38.000 -0.186 0.000 1.046 331 I HN 0.280 nan 8.210 nan 0.000 0.405 332 A N 0.956 123.839 122.820 0.106 0.000 1.908 332 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 332 A C 2.289 179.966 177.584 0.155 0.000 1.181 332 A CA 2.339 54.479 52.037 0.173 0.000 0.627 332 A CB -0.514 18.609 19.000 0.205 0.000 0.818 332 A HN 0.369 nan 8.150 nan 0.000 0.445 333 K N -0.014 120.451 120.400 0.109 0.000 2.001 333 K HA 0.084 4.404 4.320 -0.000 0.000 0.208 333 K C 2.058 178.710 176.600 0.087 0.000 1.048 333 K CA 1.644 57.985 56.287 0.090 0.000 0.932 333 K CB -0.600 31.943 32.500 0.071 0.000 0.715 333 K HN 0.262 nan 8.250 nan 0.000 0.437 334 A N 0.199 123.068 122.820 0.082 0.000 1.892 334 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 334 A C 2.212 179.875 177.584 0.132 0.000 1.188 334 A CA 1.805 53.893 52.037 0.084 0.000 0.631 334 A CB -0.990 18.049 19.000 0.065 0.000 0.822 334 A HN 0.506 nan 8.150 nan 0.000 0.447 335 F N 0.470 120.422 119.950 0.003 0.000 2.098 335 F HA 0.094 4.621 4.527 -0.001 0.000 0.294 335 F C 2.618 178.422 175.800 0.006 0.000 1.107 335 F CA 0.813 58.816 58.000 0.005 0.000 1.234 335 F CB -0.752 38.254 39.000 0.011 0.000 1.002 335 F HN 0.256 nan 8.300 nan 0.000 0.472 336 A N 0.390 123.227 122.820 0.027 0.000 1.873 336 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 336 A C 2.543 180.032 177.584 -0.157 0.000 1.193 336 A CA 2.059 54.036 52.037 -0.099 0.000 0.629 336 A CB -1.827 17.158 19.000 -0.025 0.000 0.826 336 A HN 0.508 nan 8.150 nan 0.000 0.447 337 G N -0.355 108.407 108.800 -0.065 0.000 2.491 337 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 337 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 337 G C 1.178 176.038 174.900 -0.067 0.000 1.180 337 G CA 1.512 46.603 45.100 -0.014 0.000 0.774 337 G HN 0.484 nan 8.290 nan 0.000 0.562 338 D N 0.539 120.881 120.400 -0.097 0.000 2.084 338 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 338 D C 2.535 178.722 176.300 -0.189 0.000 0.990 338 D CA 1.360 55.290 54.000 -0.116 0.000 0.826 338 D CB -0.330 40.419 40.800 -0.085 0.000 0.971 338 D HN 0.547 nan 8.370 nan 0.000 0.453 339 I N -2.044 118.318 120.570 -0.347 0.000 2.928 339 I HA 0.128 4.297 4.170 -0.000 0.000 0.266 339 I C 1.953 177.944 176.117 -0.210 0.000 1.234 339 I CA 0.669 61.762 61.300 -0.345 0.000 1.483 339 I CB -0.161 37.496 38.000 -0.572 0.000 1.097 339 I HN -0.134 nan 8.210 nan 0.000 0.455 340 A N 1.832 124.543 122.820 -0.182 0.000 1.930 340 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 340 A C 2.163 179.700 177.584 -0.078 0.000 1.175 340 A CA 1.734 53.694 52.037 -0.128 0.000 0.627 340 A CB -0.806 18.103 19.000 -0.152 0.000 0.815 340 A HN 0.591 nan 8.150 nan 0.000 0.443 341 N N -0.345 118.314 118.700 -0.069 0.000 2.109 341 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 341 N C 1.961 177.442 175.510 -0.048 0.000 1.034 341 N CA 1.529 54.552 53.050 -0.045 0.000 0.846 341 N CB -0.340 38.124 38.487 -0.038 0.000 1.010 341 N HN 0.607 nan 8.380 nan 0.000 0.425 342 Q N 0.779 120.540 119.800 -0.064 0.000 2.096 342 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 342 Q C 2.112 178.087 176.000 -0.042 0.000 0.993 342 Q CA 1.348 57.120 55.803 -0.052 0.000 0.862 342 Q CB -0.175 28.523 28.738 -0.067 0.000 0.915 342 Q HN 0.216 nan 8.270 nan 0.000 0.416 343 L N -0.159 121.031 121.223 -0.055 0.000 2.141 343 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 343 L C 2.186 179.039 176.870 -0.028 0.000 1.094 343 L CA 1.401 56.218 54.840 -0.038 0.000 0.763 343 L CB -0.577 41.455 42.059 -0.046 0.000 0.908 343 L HN 0.198 nan 8.230 nan 0.000 0.437 344 A N -0.723 122.078 122.820 -0.032 0.000 1.858 344 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 344 A C 2.382 179.957 177.584 -0.015 0.000 1.190 344 A CA 2.334 54.357 52.037 -0.024 0.000 0.617 344 A CB -1.164 17.823 19.000 -0.022 0.000 0.827 344 A HN 0.479 nan 8.150 nan 0.000 0.443 345 T N -0.696 113.850 114.554 -0.013 0.000 2.746 345 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 345 T C 1.360 176.056 174.700 -0.007 0.000 1.039 345 T CA 1.427 63.523 62.100 -0.006 0.000 1.142 345 T CB -0.495 68.368 68.868 -0.008 0.000 0.866 345 T HN 0.438 nan 8.240 nan 0.000 0.444 346 D N 1.906 122.302 120.400 -0.007 0.000 2.144 346 D HA 0.035 4.674 4.640 -0.000 0.000 0.200 346 D C 2.515 178.815 176.300 0.000 0.000 0.978 346 D CA 1.272 55.273 54.000 0.000 0.000 0.833 346 D CB -0.508 40.297 40.800 0.008 0.000 0.961 346 D HN 0.503 nan 8.370 nan 0.000 0.470 347 A N 0.993 123.810 122.820 -0.005 0.000 1.908 347 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 347 A C 2.583 180.143 177.584 -0.040 0.000 1.181 347 A CA 1.238 53.267 52.037 -0.012 0.000 0.627 347 A CB -0.845 18.146 19.000 -0.015 0.000 0.818 347 A HN 0.135 nan 8.150 nan 0.000 0.445 348 V N -0.265 119.630 119.914 -0.031 0.000 2.287 348 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 348 V C 2.783 178.846 176.094 -0.053 0.000 1.053 348 V CA 2.549 64.828 62.300 -0.035 0.000 1.027 348 V CB -0.741 31.090 31.823 0.015 0.000 0.646 348 V HN 0.737 nan 8.190 nan 0.000 0.447 349 Q N -0.116 119.666 119.800 -0.030 0.000 2.096 349 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 349 Q C 1.889 177.880 176.000 -0.015 0.000 0.982 349 Q CA 2.093 57.880 55.803 -0.026 0.000 0.850 349 Q CB -0.426 28.306 28.738 -0.011 0.000 0.901 349 Q HN 0.677 nan 8.270 nan 0.000 0.422 350 I N -0.496 120.075 120.570 0.002 0.000 2.252 350 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 350 I C 1.748 177.888 176.117 0.037 0.000 1.102 350 I CA 0.598 61.931 61.300 0.056 0.000 1.385 350 I CB -0.168 37.885 38.000 0.089 0.000 1.064 350 I HN 0.196 nan 8.210 nan 0.000 0.414 351 L N 0.309 121.421 121.223 -0.185 0.000 2.201 351 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 351 L C 1.509 178.135 176.870 -0.408 0.000 1.105 351 L CA 1.473 55.916 54.840 -0.661 0.000 0.775 351 L CB -1.109 40.511 42.059 -0.733 0.000 0.913 351 L HN 0.479 nan 8.230 nan 0.000 0.440 352 G N -1.426 107.270 108.800 -0.173 0.000 2.539 352 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 352 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 352 G C 0.983 175.815 174.900 -0.112 0.000 1.233 352 G CA 0.033 45.077 45.100 -0.093 0.000 0.936 352 G HN 0.453 nan 8.290 nan 0.000 0.571 353 G N 0.037 108.794 108.800 -0.072 0.000 2.556 353 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.220 353 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.220 353 G C 1.590 176.455 174.900 -0.060 0.000 1.156 353 G CA 1.922 47.004 45.100 -0.030 0.000 0.766 353 G HN 0.823 nan 8.290 nan 0.000 0.583 354 N N 1.113 119.677 118.700 -0.226 0.000 2.149 354 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 354 N C 2.316 177.531 175.510 -0.491 0.000 1.019 354 N CA 1.381 54.129 53.050 -0.504 0.000 0.857 354 N CB -0.819 37.050 38.487 -1.029 0.000 0.997 354 N HN 0.352 nan 8.380 nan 0.000 0.426 355 G N -0.650 107.922 108.800 -0.381 0.000 2.448 355 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.219 355 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.219 355 G C 1.136 176.035 174.900 -0.002 0.000 1.127 355 G CA 0.010 44.984 45.100 -0.209 0.000 0.766 355 G HN 0.297 nan 8.290 nan 0.000 0.552 356 F N 1.212 121.089 119.950 -0.123 0.000 2.811 356 F HA 0.306 4.833 4.527 -0.000 0.000 0.301 356 F C 0.905 176.686 175.800 -0.031 0.000 1.151 356 F CA -0.799 57.162 58.000 -0.065 0.000 1.412 356 F CB 0.018 38.982 39.000 -0.059 0.000 1.113 356 F HN 0.013 nan 8.300 nan 0.000 0.579 357 N N -0.389 118.291 118.700 -0.033 0.000 2.466 357 N HA 0.046 4.786 4.740 -0.000 0.000 0.294 357 N C 0.535 176.043 175.510 -0.003 0.000 1.129 357 N CA 0.173 53.200 53.050 -0.038 0.000 0.931 357 N CB 1.902 40.435 38.487 0.076 0.000 1.193 357 N HN -0.097 nan 8.380 nan 0.000 0.500 358 T N 0.867 115.401 114.554 -0.034 0.000 3.081 358 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 358 T C 0.806 175.490 174.700 -0.026 0.000 1.100 358 T CA 0.656 62.724 62.100 -0.053 0.000 1.038 358 T CB 0.162 68.982 68.868 -0.081 0.000 0.962 358 T HN 0.528 nan 8.240 nan 0.000 0.516 359 E N -0.579 119.622 120.200 0.001 0.000 2.431 359 E HA 0.089 4.439 4.350 -0.000 0.000 0.200 359 E C -0.338 176.176 176.600 -0.144 0.000 0.995 359 E CA 0.005 56.367 56.400 -0.064 0.000 0.915 359 E CB 0.407 30.061 29.700 -0.077 0.000 0.930 359 E HN 0.492 nan 8.360 nan 0.000 0.496 360 Y N 1.859 122.127 120.300 -0.054 0.000 2.300 360 Y HA 0.065 4.614 4.550 -0.001 0.000 0.328 360 Y C -1.189 174.672 175.900 -0.066 0.000 1.270 360 Y CA -1.709 56.355 58.100 -0.061 0.000 1.352 360 Y CB 0.527 38.937 38.460 -0.085 0.000 1.286 360 Y HN -0.084 nan 8.280 nan 0.000 0.536 361 P HA -0.032 nan 4.420 nan 0.000 0.257 361 P C 0.872 178.170 177.300 -0.004 0.000 1.241 361 P CA 0.729 63.832 63.100 0.005 0.000 0.816 361 P CB 0.216 31.906 31.700 -0.018 0.000 1.150 362 V N -1.878 118.044 119.914 0.015 0.000 2.788 362 V HA -0.035 4.085 4.120 -0.000 0.000 0.251 362 V C 2.437 178.520 176.094 -0.017 0.000 1.068 362 V CA 1.317 63.608 62.300 -0.014 0.000 1.090 362 V CB -1.133 30.674 31.823 -0.026 0.000 0.710 362 V HN 0.014 nan 8.190 nan 0.000 0.467 363 E N 2.118 122.310 120.200 -0.013 0.000 2.106 363 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 363 E C 2.216 178.795 176.600 -0.035 0.000 0.984 363 E CA 2.002 58.385 56.400 -0.028 0.000 0.806 363 E CB -0.247 29.415 29.700 -0.062 0.000 0.750 363 E HN 0.748 nan 8.360 nan 0.000 0.458 364 K N 0.509 120.889 120.400 -0.034 0.000 2.152 364 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 364 K C 2.456 179.039 176.600 -0.029 0.000 1.048 364 K CA 1.165 57.432 56.287 -0.034 0.000 0.933 364 K CB -0.111 32.371 32.500 -0.031 0.000 0.721 364 K HN 0.188 nan 8.250 nan 0.000 0.447 365 L N 0.273 121.478 121.223 -0.029 0.000 2.056 365 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 365 L C 2.750 179.609 176.870 -0.017 0.000 1.078 365 L CA 1.132 55.957 54.840 -0.026 0.000 0.749 365 L CB -0.379 41.657 42.059 -0.038 0.000 0.901 365 L HN 0.321 nan 8.230 nan 0.000 0.433 366 M N -0.282 119.307 119.600 -0.018 0.000 2.144 366 M HA -0.246 4.233 4.480 -0.000 0.000 0.260 366 M C 2.449 178.734 176.300 -0.024 0.000 1.067 366 M CA 1.885 57.176 55.300 -0.014 0.000 1.095 366 M CB -0.030 32.570 32.600 -0.001 0.000 1.365 366 M HN 0.080 nan 8.290 nan 0.000 0.406 367 R N -0.411 120.071 120.500 -0.031 0.000 2.062 367 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 367 R C 1.735 177.999 176.300 -0.061 0.000 1.125 367 R CA 1.438 57.511 56.100 -0.045 0.000 0.966 367 R CB -0.426 29.848 30.300 -0.044 0.000 0.861 367 R HN 0.366 nan 8.270 nan 0.000 0.433 368 D N 0.861 121.234 120.400 -0.045 0.000 2.149 368 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 368 D C 1.683 177.956 176.300 -0.044 0.000 0.990 368 D CA 1.483 55.455 54.000 -0.047 0.000 0.839 368 D CB -0.125 40.674 40.800 -0.001 0.000 0.948 368 D HN 0.255 nan 8.370 nan 0.000 0.460 369 A N 0.394 123.214 122.820 0.001 0.000 1.968 369 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 369 A C 2.045 179.630 177.584 0.002 0.000 1.169 369 A CA 1.408 53.489 52.037 0.074 0.000 0.638 369 A CB -0.286 18.737 19.000 0.038 0.000 0.812 369 A HN 0.059 nan 8.150 nan 0.000 0.446 370 K N 0.076 120.429 120.400 -0.079 0.000 2.152 370 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 370 K C 1.470 177.943 176.600 -0.212 0.000 1.048 370 K CA 1.298 57.517 56.287 -0.113 0.000 0.933 370 K CB -0.609 31.825 32.500 -0.110 0.000 0.721 370 K HN 0.323 nan 8.250 nan 0.000 0.447 371 I N 0.429 120.783 120.570 -0.360 0.000 2.315 371 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 371 I C 1.205 176.880 176.117 -0.736 0.000 1.125 371 I CA 1.574 62.486 61.300 -0.647 0.000 1.392 371 I CB -0.321 37.133 38.000 -0.910 0.000 1.065 371 I HN 0.269 nan 8.210 nan 0.000 0.424 372 Y N -0.085 119.998 120.300 -0.361 0.000 2.632 372 Y HA -0.060 4.490 4.550 -0.000 0.000 0.301 372 Y C 1.905 177.726 175.900 -0.132 0.000 1.172 372 Y CA 0.480 58.444 58.100 -0.228 0.000 1.328 372 Y CB -0.163 38.224 38.460 -0.122 0.000 1.016 372 Y HN 0.341 nan 8.280 nan 0.000 0.529 373 Q N -0.906 118.866 119.800 -0.047 0.000 2.198 373 Q HA 0.225 4.565 4.340 -0.000 0.000 0.209 373 Q C 0.760 176.720 176.000 -0.067 0.000 0.848 373 Q CA 0.145 55.928 55.803 -0.033 0.000 0.974 373 Q CB 0.656 29.370 28.738 -0.039 0.000 1.115 373 Q HN 0.572 nan 8.270 nan 0.000 0.494 374 I N -1.220 119.276 120.570 -0.124 0.000 3.685 374 I HA 0.034 4.204 4.170 -0.000 0.000 0.258 374 I C 0.257 176.355 176.117 -0.032 0.000 1.135 374 I CA -0.402 60.828 61.300 -0.117 0.000 1.436 374 I CB 0.257 38.139 38.000 -0.197 0.000 1.670 374 I HN 0.057 nan 8.210 nan 0.000 0.424 375 Y N 1.833 122.053 120.300 -0.133 0.000 2.258 375 Y HA 0.275 4.825 4.550 -0.000 0.000 0.345 375 Y C 0.850 176.702 175.900 -0.080 0.000 1.303 375 Y CA -1.764 56.274 58.100 -0.103 0.000 1.537 375 Y CB -0.363 38.031 38.460 -0.110 0.000 1.383 375 Y HN 0.225 nan 8.280 nan 0.000 0.606 376 E N -0.020 120.260 120.200 0.132 0.000 2.883 376 E HA -0.173 4.177 4.350 -0.000 0.000 0.271 376 E C 0.264 176.788 176.600 -0.127 0.000 1.049 376 E CA 1.695 58.058 56.400 -0.062 0.000 0.817 376 E CB -1.602 28.052 29.700 -0.076 0.000 1.407 376 E HN 1.545 nan 8.360 nan 0.000 0.434 377 G N 0.151 108.902 108.800 -0.082 0.000 3.421 377 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 377 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 377 G C 0.180 175.062 174.900 -0.030 0.000 1.056 377 G CA 0.307 45.345 45.100 -0.105 0.000 0.891 377 G HN 0.556 nan 8.290 nan 0.000 0.514 378 T N 0.119 114.660 114.554 -0.022 0.000 2.766 378 T HA 0.546 4.895 4.350 -0.000 0.000 0.295 378 T C 1.823 176.519 174.700 -0.007 0.000 1.024 378 T CA 0.762 62.855 62.100 -0.013 0.000 1.018 378 T CB 1.431 70.289 68.868 -0.017 0.000 1.002 378 T HN 1.006 nan 8.240 nan 0.000 0.532 379 S N 0.688 116.386 115.700 -0.004 0.000 2.419 379 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 379 S C 2.128 176.731 174.600 0.004 0.000 1.016 379 S CA 1.287 59.489 58.200 0.004 0.000 0.974 379 S CB -0.468 62.734 63.200 0.003 0.000 0.786 379 S HN 0.740 nan 8.310 nan 0.000 0.492 380 Q N 0.881 120.681 119.800 -0.000 0.000 2.033 380 Q HA 0.088 4.427 4.340 -0.000 0.000 0.196 380 Q C 2.254 178.257 176.000 0.004 0.000 0.970 380 Q CA 1.220 57.025 55.803 0.003 0.000 0.828 380 Q CB -0.587 28.154 28.738 0.004 0.000 0.895 380 Q HN 0.766 nan 8.270 nan 0.000 0.440 381 I N -1.071 119.499 120.570 -0.000 0.000 2.493 381 I HA -0.179 3.990 4.170 -0.000 0.000 0.254 381 I C 1.594 177.706 176.117 -0.008 0.000 1.160 381 I CA 1.233 62.532 61.300 -0.001 0.000 1.445 381 I CB -0.261 37.736 38.000 -0.006 0.000 1.086 381 I HN -0.019 nan 8.210 nan 0.000 0.433 382 Q N 1.604 121.396 119.800 -0.013 0.000 2.096 382 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 382 Q C 2.411 178.411 176.000 0.001 0.000 0.982 382 Q CA 1.922 57.719 55.803 -0.010 0.000 0.850 382 Q CB -0.486 28.250 28.738 -0.002 0.000 0.901 382 Q HN 0.637 nan 8.270 nan 0.000 0.422 383 R N 0.030 120.533 120.500 0.005 0.000 2.115 383 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 383 R C 2.464 178.775 176.300 0.018 0.000 1.100 383 R CA 0.455 56.559 56.100 0.006 0.000 0.980 383 R CB -0.169 30.134 30.300 0.004 0.000 0.875 383 R HN 0.190 nan 8.270 nan 0.000 0.445 384 L N 0.183 121.420 121.223 0.023 0.000 2.083 384 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 384 L C 2.204 179.105 176.870 0.051 0.000 1.083 384 L CA 1.308 56.169 54.840 0.037 0.000 0.752 384 L CB -0.410 41.671 42.059 0.035 0.000 0.899 384 L HN 0.195 nan 8.230 nan 0.000 0.433 385 I N -0.834 119.763 120.570 0.045 0.000 2.202 385 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 385 I C 2.460 178.630 176.117 0.088 0.000 1.091 385 I CA 0.934 62.270 61.300 0.061 0.000 1.368 385 I CB -0.165 37.858 38.000 0.039 0.000 1.058 385 I HN -0.023 nan 8.210 nan 0.000 0.410 386 V N 1.058 121.010 119.914 0.064 0.000 2.295 386 V HA -0.308 3.811 4.120 -0.000 0.000 0.246 386 V C 2.717 178.911 176.094 0.167 0.000 1.049 386 V CA 2.036 64.388 62.300 0.087 0.000 1.024 386 V CB -1.133 30.668 31.823 -0.036 0.000 0.648 386 V HN 0.498 nan 8.190 nan 0.000 0.447 387 A N -0.143 122.741 122.820 0.106 0.000 1.908 387 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 387 A C 2.438 180.118 177.584 0.160 0.000 1.181 387 A CA 2.199 54.311 52.037 0.125 0.000 0.627 387 A CB -0.593 18.447 19.000 0.067 0.000 0.818 387 A HN 0.482 nan 8.150 nan 0.000 0.445 388 R N -0.527 120.047 120.500 0.124 0.000 2.066 388 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 388 R C 1.949 178.323 176.300 0.124 0.000 1.131 388 R CA 1.511 57.676 56.100 0.109 0.000 0.955 388 R CB -0.208 30.146 30.300 0.090 0.000 0.851 388 R HN 0.519 nan 8.270 nan 0.000 0.432 389 E N -0.306 119.989 120.200 0.158 0.000 2.077 389 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 389 E C 1.832 178.501 176.600 0.116 0.000 0.989 389 E CA 1.385 57.866 56.400 0.136 0.000 0.800 389 E CB -0.523 29.298 29.700 0.202 0.000 0.746 389 E HN 0.531 nan 8.360 nan 0.000 0.452 390 H N 1.440 120.589 119.070 0.132 0.000 2.267 390 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 390 H C 2.041 177.461 175.328 0.153 0.000 1.080 390 H CA 1.853 57.983 56.048 0.137 0.000 1.278 390 H CB -0.197 29.673 29.762 0.181 0.000 1.365 390 H HN -0.005 nan 8.280 nan 0.000 0.489 391 I N 0.957 121.555 120.570 0.047 0.000 2.248 391 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 391 I C 1.738 177.868 176.117 0.021 0.000 1.107 391 I CA 1.694 62.970 61.300 -0.041 0.000 1.373 391 I CB -1.178 36.842 38.000 0.032 0.000 1.055 391 I HN 0.393 nan 8.210 nan 0.000 0.418 392 D N 0.843 121.264 120.400 0.034 0.000 2.144 392 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 392 D C 2.172 178.479 176.300 0.011 0.000 0.984 392 D CA 0.894 54.910 54.000 0.027 0.000 0.834 392 D CB -0.107 40.708 40.800 0.024 0.000 0.955 392 D HN 0.239 nan 8.370 nan 0.000 0.465 393 K N -0.630 119.759 120.400 -0.018 0.000 2.286 393 K HA -0.168 4.151 4.320 -0.000 0.000 0.203 393 K C 0.754 177.264 176.600 -0.151 0.000 1.045 393 K CA 0.989 57.206 56.287 -0.117 0.000 0.935 393 K CB -0.062 32.301 32.500 -0.228 0.000 0.737 393 K HN 0.415 nan 8.250 nan 0.000 0.460 394 Y N 0.415 120.621 120.300 -0.157 0.000 2.507 394 Y HA 0.093 4.643 4.550 -0.001 0.000 0.254 394 Y C 0.021 175.879 175.900 -0.069 0.000 1.171 394 Y CA -0.715 57.317 58.100 -0.114 0.000 1.238 394 Y CB 0.510 38.888 38.460 -0.136 0.000 1.148 394 Y HN -0.088 nan 8.280 nan 0.000 0.525 395 K N -0.308 120.136 120.400 0.073 0.000 2.375 395 K HA 0.597 4.916 4.320 -0.000 0.000 0.249 395 K C -1.427 175.185 176.600 0.020 0.000 0.942 395 K CA -0.857 55.457 56.287 0.045 0.000 0.806 395 K CB 1.870 34.395 32.500 0.041 0.000 1.227 395 K HN -0.150 nan 8.250 nan 0.000 0.430 396 N N 0.000 118.711 118.700 0.018 0.000 1.763 396 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 396 N CA 0.000 53.056 53.050 0.010 0.000 0.885 396 N CB 0.000 38.491 38.487 0.007 0.000 1.341 396 N HN 0.000 nan 8.380 nan 0.000 0.667