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 2jfc_1_C DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGLSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.220 176.300 -0.134 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 3 A N 3.053 125.709 122.820 -0.273 0.000 2.019 3 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 3 A C 1.614 179.037 177.584 -0.269 0.000 1.164 3 A CA 1.366 53.080 52.037 -0.539 0.000 0.644 3 A CB -0.168 18.158 19.000 -1.124 0.000 0.805 3 A HN 0.656 nan 8.150 nan 0.000 0.449 4 D N -0.057 120.265 120.400 -0.130 0.000 2.218 4 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 4 D C 1.266 177.583 176.300 0.028 0.000 0.976 4 D CA 1.071 55.062 54.000 -0.015 0.000 0.853 4 D CB 0.026 40.803 40.800 -0.037 0.000 0.939 4 D HN 0.344 nan 8.370 nan 0.000 0.481 5 K N -0.149 120.243 120.400 -0.014 0.000 3.029 5 K HA 0.333 4.653 4.320 -0.000 0.000 0.347 5 K C 0.325 176.942 176.600 0.030 0.000 0.994 5 K CA -0.478 55.809 56.287 0.001 0.000 1.278 5 K CB -0.217 32.271 32.500 -0.020 0.000 1.270 5 K HN -0.080 nan 8.250 nan 0.000 0.550 6 L N 0.094 121.317 121.223 -0.001 0.000 0.722 6 L HA -0.176 4.164 4.340 -0.000 0.000 0.359 6 L C -2.366 174.529 176.870 0.042 0.000 1.004 6 L CA -0.792 54.038 54.840 -0.017 0.000 1.220 6 L CB -0.860 41.142 42.059 -0.096 0.000 0.106 6 L HN 0.474 nan 8.230 nan 0.000 0.138 7 P HA 0.023 nan 4.420 nan 0.000 0.265 7 P C -0.694 176.616 177.300 0.017 0.000 1.187 7 P CA 0.466 63.592 63.100 0.044 0.000 0.766 7 P CB 0.335 32.036 31.700 0.001 0.000 0.820 8 H N 1.124 120.152 119.070 -0.071 0.000 2.511 8 H HA 0.334 4.890 4.556 -0.000 0.000 0.328 8 H C -0.275 174.998 175.328 -0.092 0.000 1.044 8 H CA -0.359 55.637 56.048 -0.087 0.000 1.212 8 H CB 1.216 30.925 29.762 -0.088 0.000 1.428 8 H HN 0.296 nan 8.280 nan 0.000 0.483 9 T N 4.137 118.658 114.554 -0.055 0.000 2.841 9 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 9 T C 0.083 174.678 174.700 -0.174 0.000 1.000 9 T CA -1.013 61.031 62.100 -0.093 0.000 0.977 9 T CB 1.927 70.735 68.868 -0.099 0.000 0.979 9 T HN 0.395 nan 8.240 nan 0.000 0.446 10 K N 1.752 122.056 120.400 -0.160 0.000 2.172 10 K HA 0.641 4.961 4.320 -0.000 0.000 0.276 10 K C -0.842 175.594 176.600 -0.273 0.000 1.013 10 K CA -0.744 55.409 56.287 -0.224 0.000 0.913 10 K CB 1.480 33.898 32.500 -0.137 0.000 1.055 10 K HN 0.255 nan 8.250 nan 0.000 0.461 11 V N 2.428 122.083 119.914 -0.432 0.000 2.495 11 V HA 0.167 4.287 4.120 -0.000 0.000 0.298 11 V C -0.234 175.710 176.094 -0.249 0.000 1.031 11 V CA -0.776 61.276 62.300 -0.412 0.000 0.871 11 V CB 1.991 33.392 31.823 -0.702 0.000 0.988 11 V HN 0.770 nan 8.190 nan 0.000 0.432 12 T N 6.750 121.219 114.554 -0.142 0.000 2.729 12 T HA 0.481 4.830 4.350 -0.000 0.000 0.296 12 T C 0.070 174.767 174.700 -0.005 0.000 0.928 12 T CA -0.091 61.983 62.100 -0.043 0.000 1.045 12 T CB 0.195 69.058 68.868 -0.009 0.000 0.902 12 T HN 0.323 nan 8.240 nan 0.000 0.500 13 L N 3.715 124.977 121.223 0.066 0.000 2.436 13 L HA 0.552 4.892 4.340 -0.000 0.000 0.265 13 L C 0.535 177.493 176.870 0.147 0.000 1.168 13 L CA -0.606 54.321 54.840 0.144 0.000 0.815 13 L CB 0.601 42.759 42.059 0.165 0.000 1.109 13 L HN 0.419 nan 8.230 nan 0.000 0.462 14 V N -0.414 119.613 119.914 0.188 0.000 2.960 14 V HA 0.829 4.949 4.120 -0.000 0.000 0.315 14 V C 0.050 176.223 176.094 0.132 0.000 1.087 14 V CA -1.020 61.368 62.300 0.146 0.000 0.982 14 V CB 1.626 33.538 31.823 0.148 0.000 1.039 14 V HN 0.825 nan 8.190 nan 0.000 0.437 15 A N 3.646 126.530 122.820 0.105 0.000 2.477 15 A HA 0.657 4.977 4.320 -0.000 0.000 0.246 15 A C -2.178 175.464 177.584 0.097 0.000 1.078 15 A CA -1.061 51.032 52.037 0.093 0.000 0.770 15 A CB -0.734 18.309 19.000 0.073 0.000 1.011 15 A HN 0.853 nan 8.150 nan 0.000 0.494 16 P HA 0.061 nan 4.420 nan 0.000 0.267 16 P C -1.848 175.503 177.300 0.086 0.000 1.201 16 P CA -0.644 62.509 63.100 0.089 0.000 0.775 16 P CB 0.112 31.857 31.700 0.075 0.000 0.854 17 P HA 0.009 nan 4.420 nan 0.000 0.249 17 P C -0.020 177.415 177.300 0.225 0.000 1.229 17 P CA 0.656 63.838 63.100 0.137 0.000 0.788 17 P CB 0.382 32.139 31.700 0.095 0.000 1.072 18 Q N 0.099 120.006 119.800 0.178 0.000 2.382 18 Q HA 0.342 4.682 4.340 -0.000 0.000 0.229 18 Q C -0.056 176.003 176.000 0.098 0.000 1.006 18 Q CA -0.332 55.551 55.803 0.135 0.000 0.916 18 Q CB 1.199 30.006 28.738 0.115 0.000 1.235 18 Q HN -0.085 nan 8.270 nan 0.000 0.512 19 V N 1.118 121.072 119.914 0.066 0.000 2.656 19 V HA 0.169 4.289 4.120 -0.000 0.000 0.307 19 V C 0.053 176.204 176.094 0.095 0.000 1.051 19 V CA -1.002 61.333 62.300 0.058 0.000 0.893 19 V CB 1.641 33.473 31.823 0.015 0.000 0.999 19 V HN 0.868 nan 8.190 nan 0.000 0.426 20 H N 2.922 122.096 119.070 0.173 0.000 2.948 20 H HA 0.163 4.718 4.556 -0.000 0.000 0.351 20 H C -2.601 172.874 175.328 0.245 0.000 1.079 20 H CA -1.582 54.573 56.048 0.180 0.000 1.407 20 H CB 0.166 30.036 29.762 0.179 0.000 1.373 20 H HN 0.314 nan 8.280 nan 0.000 0.605 21 P HA -0.011 nan 4.420 nan 0.000 0.263 21 P C -0.271 177.185 177.300 0.261 0.000 1.175 21 P CA 0.937 64.124 63.100 0.145 0.000 0.761 21 P CB 0.210 31.979 31.700 0.116 0.000 0.794 22 H N -0.259 118.860 119.070 0.081 0.000 3.037 22 H HA 0.395 4.951 4.556 -0.000 0.000 0.336 22 H C -1.174 174.204 175.328 0.083 0.000 1.323 22 H CA -0.904 55.208 56.048 0.107 0.000 1.159 22 H CB 0.997 30.784 29.762 0.041 0.000 1.882 22 H HN 0.321 nan 8.280 nan 0.000 0.535 23 E N 1.024 121.367 120.200 0.238 0.000 2.313 23 E HA 0.116 4.466 4.350 -0.000 0.000 0.272 23 E C 0.382 177.163 176.600 0.302 0.000 1.038 23 E CA -0.411 56.081 56.400 0.152 0.000 0.863 23 E CB 2.254 32.013 29.700 0.098 0.000 1.060 23 E HN 0.559 nan 8.360 nan 0.000 0.402 24 Q N 0.845 120.716 119.800 0.118 0.000 1.940 24 Q HA 0.112 4.452 4.340 -0.000 0.000 0.200 24 Q C 0.161 176.277 176.000 0.193 0.000 0.977 24 Q CA 0.462 56.336 55.803 0.119 0.000 0.841 24 Q CB 0.018 28.664 28.738 -0.154 0.000 0.901 24 Q HN 0.571 nan 8.270 nan 0.000 0.446 25 A N 0.891 123.744 122.820 0.056 0.000 2.362 25 A HA 0.414 4.734 4.320 -0.000 0.000 0.276 25 A C -0.291 177.256 177.584 -0.062 0.000 1.153 25 A CA 0.007 52.046 52.037 0.003 0.000 0.813 25 A CB 0.776 19.767 19.000 -0.015 0.000 1.081 25 A HN 0.205 nan 8.150 nan 0.000 0.507 26 T N 0.883 115.339 114.554 -0.162 0.000 2.916 26 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 26 T C 0.562 175.181 174.700 -0.136 0.000 1.055 26 T CA -0.592 61.394 62.100 -0.190 0.000 1.009 26 T CB 1.141 69.792 68.868 -0.361 0.000 1.118 26 T HN 0.596 nan 8.240 nan 0.000 0.497 27 K N 1.031 121.370 120.400 -0.101 0.000 2.353 27 K HA 0.283 4.603 4.320 -0.000 0.000 0.195 27 K C 0.510 177.069 176.600 -0.069 0.000 1.031 27 K CA -0.148 56.096 56.287 -0.072 0.000 1.079 27 K CB 0.489 32.957 32.500 -0.053 0.000 0.857 27 K HN 0.385 nan 8.250 nan 0.000 0.535 28 S N 1.114 116.762 115.700 -0.088 0.000 2.560 28 S HA 0.171 4.641 4.470 -0.000 0.000 0.284 28 S C 0.625 175.186 174.600 -0.066 0.000 1.327 28 S CA -0.511 57.645 58.200 -0.073 0.000 1.055 28 S CB 1.073 64.225 63.200 -0.081 0.000 0.868 28 S HN 0.378 nan 8.310 nan 0.000 0.506 29 G N 1.841 110.618 108.800 -0.038 0.000 2.557 29 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 29 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 29 G C -2.858 172.037 174.900 -0.008 0.000 1.237 29 G CA -1.625 43.462 45.100 -0.020 0.000 0.978 29 G HN 0.422 nan 8.290 nan 0.000 0.498 30 P HA 0.163 nan 4.420 nan 0.000 0.264 30 P C -0.451 176.869 177.300 0.034 0.000 1.183 30 P CA 0.524 63.652 63.100 0.046 0.000 0.763 30 P CB 0.516 32.272 31.700 0.093 0.000 0.807 31 K N 1.178 121.594 120.400 0.027 0.000 2.395 31 K HA 0.518 4.838 4.320 -0.000 0.000 0.247 31 K C -1.047 175.514 176.600 -0.065 0.000 0.973 31 K CA -1.132 55.132 56.287 -0.038 0.000 0.828 31 K CB 1.987 34.459 32.500 -0.047 0.000 1.272 31 K HN 0.029 nan 8.250 nan 0.000 0.439 32 V N 2.778 122.535 119.914 -0.263 0.000 2.368 32 V HA 0.134 4.254 4.120 -0.000 0.000 0.266 32 V C -0.370 175.545 176.094 -0.299 0.000 1.045 32 V CA -0.664 61.418 62.300 -0.363 0.000 0.899 32 V CB 1.012 32.319 31.823 -0.860 0.000 1.006 32 V HN 0.406 nan 8.190 nan 0.000 0.470 33 V N 5.501 125.291 119.914 -0.207 0.000 2.364 33 V HA 0.330 4.449 4.120 -0.000 0.000 0.272 33 V C 0.237 176.102 176.094 -0.382 0.000 1.036 33 V CA -0.631 61.500 62.300 -0.282 0.000 0.880 33 V CB 1.198 32.896 31.823 -0.208 0.000 0.991 33 V HN 0.876 nan 8.190 nan 0.000 0.460 34 E N 4.580 124.512 120.200 -0.447 0.000 2.174 34 E HA 0.592 4.942 4.350 -0.000 0.000 0.282 34 E C -1.351 174.923 176.600 -0.543 0.000 0.992 34 E CA -0.199 56.004 56.400 -0.328 0.000 0.803 34 E CB 1.435 31.041 29.700 -0.157 0.000 1.090 34 E HN 0.541 nan 8.360 nan 0.000 0.396 35 F N 0.538 120.437 119.950 -0.086 0.000 2.577 35 F HA 0.422 4.949 4.527 -0.000 0.000 0.318 35 F C 0.401 176.176 175.800 -0.042 0.000 1.065 35 F CA -0.890 57.064 58.000 -0.075 0.000 0.929 35 F CB 2.312 41.261 39.000 -0.086 0.000 1.237 35 F HN 0.197 nan 8.300 nan 0.000 0.468 36 T N 2.439 117.093 114.554 0.168 0.000 2.861 36 T HA 0.755 5.105 4.350 -0.000 0.000 0.287 36 T C -0.981 173.786 174.700 0.111 0.000 1.003 36 T CA -0.583 61.586 62.100 0.116 0.000 0.977 36 T CB 0.913 69.824 68.868 0.072 0.000 0.996 36 T HN 0.600 nan 8.240 nan 0.000 0.448 37 M N 2.867 122.529 119.600 0.104 0.000 2.530 37 M HA 0.446 4.926 4.480 -0.000 0.000 0.307 37 M C -0.875 175.509 176.300 0.141 0.000 1.161 37 M CA -0.749 54.624 55.300 0.122 0.000 0.903 37 M CB 2.914 35.581 32.600 0.111 0.000 1.711 37 M HN 0.640 nan 8.290 nan 0.000 0.451 38 T N 2.844 117.476 114.554 0.131 0.000 2.809 38 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 38 T C -0.228 174.500 174.700 0.046 0.000 0.992 38 T CA -0.520 61.629 62.100 0.082 0.000 0.957 38 T CB 0.880 69.779 68.868 0.053 0.000 0.942 38 T HN 0.426 nan 8.240 nan 0.000 0.439 39 I N 3.036 123.590 120.570 -0.026 0.000 2.598 39 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 39 I C 0.801 176.819 176.117 -0.166 0.000 1.140 39 I CA 0.322 61.497 61.300 -0.208 0.000 1.420 39 I CB 0.439 38.189 38.000 -0.416 0.000 1.387 39 I HN 0.587 nan 8.210 nan 0.000 0.553 40 E N 6.872 126.956 120.200 -0.193 0.000 2.220 40 E HA 0.279 4.629 4.350 -0.000 0.000 0.256 40 E C -1.028 175.464 176.600 -0.180 0.000 0.881 40 E CA -0.649 55.668 56.400 -0.138 0.000 0.766 40 E CB 0.887 30.538 29.700 -0.081 0.000 1.187 40 E HN 0.510 nan 8.360 nan 0.000 0.419 41 E N 4.289 124.397 120.200 -0.153 0.000 2.316 41 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 41 E C -0.544 175.997 176.600 -0.098 0.000 1.029 41 E CA -0.005 56.309 56.400 -0.145 0.000 0.871 41 E CB 0.969 30.609 29.700 -0.101 0.000 1.022 41 E HN 0.382 nan 8.360 nan 0.000 0.418 42 K N 1.652 121.992 120.400 -0.100 0.000 2.578 42 K HA 0.314 4.633 4.320 -0.000 0.000 0.269 42 K C -1.266 175.298 176.600 -0.060 0.000 0.941 42 K CA -1.052 55.195 56.287 -0.067 0.000 0.847 42 K CB 1.446 33.907 32.500 -0.066 0.000 1.397 42 K HN 0.192 nan 8.250 nan 0.000 0.422 43 K N 3.189 123.570 120.400 -0.032 0.000 2.297 43 K HA 0.274 4.594 4.320 -0.000 0.000 0.286 43 K C -0.878 175.698 176.600 -0.039 0.000 1.053 43 K CA -0.166 56.109 56.287 -0.020 0.000 0.940 43 K CB 0.625 33.130 32.500 0.008 0.000 1.019 43 K HN 0.623 nan 8.250 nan 0.000 0.475 44 M N 3.705 123.272 119.600 -0.055 0.000 2.393 44 M HA 0.237 4.717 4.480 -0.000 0.000 0.316 44 M C -0.827 175.425 176.300 -0.079 0.000 1.087 44 M CA -1.185 54.072 55.300 -0.073 0.000 0.937 44 M CB 2.296 34.835 32.600 -0.102 0.000 1.668 44 M HN 0.174 nan 8.290 nan 0.000 0.438 45 V N 4.214 124.085 119.914 -0.072 0.000 2.427 45 V HA 0.074 4.193 4.120 -0.000 0.000 0.268 45 V C 0.742 176.772 176.094 -0.106 0.000 1.046 45 V CA -0.040 62.213 62.300 -0.079 0.000 0.970 45 V CB 0.317 32.108 31.823 -0.052 0.000 1.001 45 V HN 0.854 nan 8.190 nan 0.000 0.476 46 I N 0.895 121.371 120.570 -0.156 0.000 4.057 46 I HA 0.406 4.576 4.170 -0.000 0.000 0.334 46 I C 0.313 176.327 176.117 -0.172 0.000 1.308 46 I CA 0.137 61.321 61.300 -0.193 0.000 1.125 46 I CB 0.071 37.896 38.000 -0.292 0.000 1.034 46 I HN 0.627 nan 8.210 nan 0.000 0.401 47 D N -0.894 119.428 120.400 -0.130 0.000 2.664 47 D HA 0.202 4.842 4.640 -0.000 0.000 0.292 47 D C -0.429 175.854 176.300 -0.029 0.000 1.214 47 D CA -0.591 53.371 54.000 -0.062 0.000 0.932 47 D CB 0.356 41.142 40.800 -0.022 0.000 1.420 47 D HN -0.136 nan 8.370 nan 0.000 0.471 48 D N -1.213 119.186 120.400 -0.001 0.000 2.363 48 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 48 D C 1.014 177.324 176.300 0.015 0.000 1.020 48 D CA 0.794 54.798 54.000 0.005 0.000 0.892 48 D CB 0.265 41.073 40.800 0.012 0.000 0.900 48 D HN 0.268 nan 8.370 nan 0.000 0.531 49 K N -1.218 119.197 120.400 0.025 0.000 2.402 49 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 49 K C 0.850 177.469 176.600 0.032 0.000 1.056 49 K CA 0.484 56.795 56.287 0.040 0.000 1.069 49 K CB 0.810 33.357 32.500 0.078 0.000 0.888 49 K HN 0.067 nan 8.250 nan 0.000 0.546 50 G N 1.236 110.042 108.800 0.010 0.000 2.157 50 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.239 50 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.239 50 G C 0.013 174.906 174.900 -0.011 0.000 0.982 50 G CA 0.282 45.381 45.100 -0.002 0.000 0.650 50 G HN 0.292 nan 8.290 nan 0.000 0.527 51 T N 2.155 116.694 114.554 -0.024 0.000 2.902 51 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 51 T C 0.877 175.500 174.700 -0.128 0.000 1.012 51 T CA 0.999 63.056 62.100 -0.072 0.000 1.151 51 T CB 1.143 69.905 68.868 -0.176 0.000 0.946 51 T HN 0.972 nan 8.240 nan 0.000 0.542 52 T N 1.180 115.680 114.554 -0.090 0.000 2.918 52 T HA 0.675 5.024 4.350 -0.000 0.000 0.286 52 T C -0.639 174.021 174.700 -0.067 0.000 1.026 52 T CA -1.100 60.956 62.100 -0.073 0.000 1.031 52 T CB 1.342 70.199 68.868 -0.018 0.000 1.046 52 T HN 0.350 nan 8.240 nan 0.000 0.479 53 L N 1.775 122.958 121.223 -0.067 0.000 2.322 53 L HA 0.462 4.801 4.340 -0.000 0.000 0.281 53 L C -0.231 176.646 176.870 0.012 0.000 1.014 53 L CA -0.484 54.340 54.840 -0.027 0.000 0.815 53 L CB 1.807 43.814 42.059 -0.088 0.000 1.247 53 L HN 0.617 nan 8.230 nan 0.000 0.421 54 Q N 4.480 124.327 119.800 0.079 0.000 2.431 54 Q HA 0.420 4.759 4.340 -0.000 0.000 0.234 54 Q C -0.362 175.622 176.000 -0.027 0.000 1.203 54 Q CA 0.032 55.869 55.803 0.056 0.000 0.902 54 Q CB 0.803 29.615 28.738 0.123 0.000 1.455 54 Q HN 0.762 nan 8.270 nan 0.000 0.515 55 A N 3.474 126.241 122.820 -0.090 0.000 2.269 55 A HA 0.824 5.144 4.320 -0.000 0.000 0.319 55 A C -0.179 177.265 177.584 -0.233 0.000 1.110 55 A CA -0.533 51.404 52.037 -0.166 0.000 0.847 55 A CB 0.921 19.818 19.000 -0.172 0.000 1.161 55 A HN 0.689 nan 8.150 nan 0.000 0.497 56 M N 1.600 121.016 119.600 -0.306 0.000 2.263 56 M HA 0.447 4.926 4.480 -0.000 0.000 0.295 56 M C -0.522 175.552 176.300 -0.377 0.000 1.028 56 M CA -0.335 54.736 55.300 -0.381 0.000 0.921 56 M CB 2.427 34.722 32.600 -0.509 0.000 1.601 56 M HN 0.853 nan 8.290 nan 0.000 0.440 57 T N -0.897 113.431 114.554 -0.375 0.000 2.906 57 T HA 0.721 5.070 4.350 -0.000 0.000 0.295 57 T C -0.925 173.571 174.700 -0.341 0.000 1.061 57 T CA -0.690 61.231 62.100 -0.298 0.000 1.000 57 T CB 1.287 70.053 68.868 -0.170 0.000 1.103 57 T HN 0.297 nan 8.240 nan 0.000 0.486 58 F N 2.285 122.201 119.950 -0.056 0.000 2.424 58 F HA 0.421 4.948 4.527 -0.000 0.000 0.356 58 F C 1.196 176.997 175.800 0.001 0.000 1.110 58 F CA -0.331 57.665 58.000 -0.006 0.000 1.161 58 F CB 0.420 39.480 39.000 0.100 0.000 1.115 58 F HN 0.724 nan 8.300 nan 0.000 0.507 59 N N 2.028 120.822 118.700 0.156 0.000 2.753 59 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 59 N C 1.014 176.554 175.510 0.050 0.000 1.097 59 N CA 1.388 54.498 53.050 0.101 0.000 0.786 59 N CB -1.266 37.298 38.487 0.127 0.000 1.137 59 N HN 1.083 nan 8.380 nan 0.000 0.566 60 G N -2.302 106.503 108.800 0.008 0.000 2.176 60 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.253 60 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.253 60 G C -0.022 174.861 174.900 -0.029 0.000 0.979 60 G CA 0.975 46.062 45.100 -0.022 0.000 0.641 60 G HN 1.493 nan 8.290 nan 0.000 0.530 61 S N -0.779 114.916 115.700 -0.008 0.000 2.568 61 S HA 0.847 5.316 4.470 -0.000 0.000 0.293 61 S C -0.473 174.093 174.600 -0.055 0.000 1.089 61 S CA -0.815 57.373 58.200 -0.020 0.000 0.945 61 S CB 2.195 65.412 63.200 0.028 0.000 1.077 61 S HN 0.379 nan 8.310 nan 0.000 0.485 62 M N 3.297 122.815 119.600 -0.137 0.000 2.167 62 M HA 0.450 4.930 4.480 -0.000 0.000 0.333 62 M C -2.452 173.835 176.300 -0.021 0.000 1.030 62 M CA -2.068 53.066 55.300 -0.275 0.000 0.963 62 M CB 2.160 34.301 32.600 -0.765 0.000 1.589 62 M HN 0.554 nan 8.290 nan 0.000 0.431 63 P HA 0.201 nan 4.420 nan 0.000 0.279 63 P C 0.085 177.485 177.300 0.166 0.000 1.282 63 P CA -0.224 63.055 63.100 0.300 0.000 0.788 63 P CB 0.391 32.241 31.700 0.250 0.000 1.139 64 G N 0.247 109.174 108.800 0.211 0.000 2.699 64 G HA2 0.258 4.218 3.960 -0.000 0.000 0.246 64 G HA3 0.258 4.218 3.960 -0.000 0.000 0.246 64 G C -2.237 172.774 174.900 0.185 0.000 1.219 64 G CA -0.821 44.437 45.100 0.264 0.000 0.866 64 G HN 0.420 nan 8.290 nan 0.000 0.572 65 P HA 0.114 nan 4.420 nan 0.000 0.270 65 P C -0.028 177.374 177.300 0.169 0.000 1.223 65 P CA -0.006 63.189 63.100 0.157 0.000 0.785 65 P CB 0.486 32.277 31.700 0.151 0.000 0.923 66 T N 2.788 117.422 114.554 0.132 0.000 2.794 66 T HA 0.285 4.634 4.350 -0.000 0.000 0.296 66 T C 0.210 174.976 174.700 0.110 0.000 0.949 66 T CA -0.032 62.129 62.100 0.103 0.000 1.101 66 T CB -0.209 68.677 68.868 0.030 0.000 0.905 66 T HN 0.121 nan 8.240 nan 0.000 0.516 67 L N 4.678 125.917 121.223 0.026 0.000 2.276 67 L HA 0.454 4.793 4.340 -0.000 0.000 0.286 67 L C -0.197 176.678 176.870 0.008 0.000 1.061 67 L CA -0.198 54.550 54.840 -0.153 0.000 0.807 67 L CB 1.316 42.967 42.059 -0.680 0.000 1.177 67 L HN 0.379 nan 8.230 nan 0.000 0.429 68 V N 4.697 124.764 119.914 0.255 0.000 2.409 68 V HA 0.761 4.880 4.120 -0.000 0.000 0.291 68 V C -0.013 176.191 176.094 0.184 0.000 1.020 68 V CA -0.671 61.632 62.300 0.004 0.000 0.848 68 V CB 1.740 33.270 31.823 -0.488 0.000 0.990 68 V HN 0.571 nan 8.190 nan 0.000 0.430 69 V N 1.826 121.759 119.914 0.032 0.000 3.119 69 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 69 V C -0.964 175.032 176.094 -0.163 0.000 1.259 69 V CA -0.941 61.388 62.300 0.049 0.000 1.067 69 V CB 2.212 34.085 31.823 0.084 0.000 1.123 69 V HN 0.811 nan 8.190 nan 0.000 0.463 70 H N -0.470 118.629 119.070 0.048 0.000 2.573 70 H HA 0.534 5.089 4.556 -0.000 0.000 0.351 70 H C -0.288 175.046 175.328 0.010 0.000 1.163 70 H CA -0.359 55.711 56.048 0.036 0.000 1.205 70 H CB 1.478 31.257 29.762 0.029 0.000 1.605 70 H HN 0.897 nan 8.280 nan 0.000 0.525 71 E N 0.988 121.266 120.200 0.130 0.000 2.480 71 E HA 0.083 4.433 4.350 -0.000 0.000 0.258 71 E C 0.549 177.161 176.600 0.022 0.000 0.984 71 E CA 1.094 57.530 56.400 0.059 0.000 0.930 71 E CB 0.051 29.796 29.700 0.075 0.000 0.936 71 E HN 0.966 nan 8.360 nan 0.000 0.466 72 G N 4.139 112.903 108.800 -0.060 0.000 2.213 72 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 72 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 72 G C 0.043 174.853 174.900 -0.149 0.000 0.991 72 G CA 0.091 45.127 45.100 -0.106 0.000 0.629 72 G HN 0.620 nan 8.290 nan 0.000 0.517 73 D N -0.140 120.205 120.400 -0.092 0.000 2.360 73 D HA 0.511 5.150 4.640 -0.000 0.000 0.242 73 D C 0.057 176.207 176.300 -0.250 0.000 1.184 73 D CA 0.373 54.339 54.000 -0.056 0.000 0.930 73 D CB 0.296 41.099 40.800 0.005 0.000 1.161 73 D HN 0.215 nan 8.370 nan 0.000 0.447 74 Y N -0.637 119.551 120.300 -0.187 0.000 2.377 74 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 74 Y C 0.203 175.872 175.900 -0.384 0.000 1.011 74 Y CA -0.919 57.007 58.100 -0.290 0.000 1.093 74 Y CB 1.426 39.736 38.460 -0.250 0.000 1.201 74 Y HN -0.075 nan 8.280 nan 0.000 0.455 75 V N 3.579 123.143 119.914 -0.584 0.000 2.383 75 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 75 V C -0.417 175.375 176.094 -0.503 0.000 1.036 75 V CA -0.733 61.192 62.300 -0.626 0.000 0.889 75 V CB 1.260 32.354 31.823 -1.215 0.000 0.985 75 V HN 0.739 nan 8.190 nan 0.000 0.459 76 Q N 4.317 124.004 119.800 -0.189 0.000 2.401 76 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 76 Q C -1.450 174.556 176.000 0.010 0.000 1.034 76 Q CA -0.632 55.111 55.803 -0.100 0.000 0.737 76 Q CB 1.604 30.299 28.738 -0.072 0.000 1.227 76 Q HN 0.717 nan 8.270 nan 0.000 0.488 77 L N 3.205 124.442 121.223 0.023 0.000 2.307 77 L HA 0.559 4.898 4.340 -0.000 0.000 0.284 77 L C -0.888 176.039 176.870 0.095 0.000 1.023 77 L CA 0.135 55.034 54.840 0.098 0.000 0.810 77 L CB 2.108 44.238 42.059 0.118 0.000 1.231 77 L HN 0.474 nan 8.230 nan 0.000 0.423 78 T N 6.324 120.934 114.554 0.092 0.000 2.733 78 T HA 0.424 4.774 4.350 -0.000 0.000 0.294 78 T C -0.538 174.221 174.700 0.098 0.000 0.956 78 T CA -0.081 62.069 62.100 0.083 0.000 0.987 78 T CB 0.511 69.416 68.868 0.061 0.000 0.920 78 T HN 0.449 nan 8.240 nan 0.000 0.470 79 L N 6.062 127.350 121.223 0.110 0.000 2.272 79 L HA 0.585 4.924 4.340 -0.000 0.000 0.289 79 L C -0.777 176.158 176.870 0.108 0.000 1.032 79 L CA -0.357 54.560 54.840 0.129 0.000 0.810 79 L CB 0.974 43.131 42.059 0.162 0.000 1.205 79 L HN 0.386 nan 8.230 nan 0.000 0.422 80 V N 4.715 124.689 119.914 0.100 0.000 2.417 80 V HA 0.454 4.573 4.120 -0.000 0.000 0.291 80 V C -0.282 175.854 176.094 0.071 0.000 1.024 80 V CA -0.692 61.654 62.300 0.075 0.000 0.861 80 V CB 1.494 33.353 31.823 0.060 0.000 0.985 80 V HN 0.760 nan 8.190 nan 0.000 0.436 81 N N 6.347 125.090 118.700 0.073 0.000 2.707 81 N HA 0.436 5.176 4.740 -0.000 0.000 0.235 81 N C -2.840 172.706 175.510 0.059 0.000 1.028 81 N CA -2.019 51.079 53.050 0.081 0.000 0.906 81 N CB 1.588 40.155 38.487 0.133 0.000 1.131 81 N HN 0.292 nan 8.380 nan 0.000 0.509 82 P HA 0.100 nan 4.420 nan 0.000 0.270 82 P C 0.204 177.521 177.300 0.029 0.000 1.223 82 P CA -0.162 62.955 63.100 0.029 0.000 0.785 82 P CB 0.695 32.406 31.700 0.019 0.000 0.923 83 A N 1.569 124.403 122.820 0.023 0.000 2.178 83 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 83 A C 1.709 179.303 177.584 0.016 0.000 1.157 83 A CA 1.926 53.975 52.037 0.019 0.000 0.689 83 A CB -1.654 17.355 19.000 0.016 0.000 0.787 83 A HN 0.646 nan 8.150 nan 0.000 0.465 84 T N -2.025 112.537 114.554 0.014 0.000 3.072 84 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 84 T C 0.729 175.436 174.700 0.010 0.000 1.127 84 T CA 0.260 62.366 62.100 0.010 0.000 1.107 84 T CB -0.361 68.510 68.868 0.005 0.000 0.910 84 T HN 0.305 nan 8.240 nan 0.000 0.513 85 N N 1.044 119.756 118.700 0.019 0.000 2.463 85 N HA 0.594 5.334 4.740 -0.000 0.000 0.270 85 N C 0.862 176.388 175.510 0.026 0.000 1.205 85 N CA 0.143 53.211 53.050 0.030 0.000 0.974 85 N CB 1.322 39.851 38.487 0.071 0.000 1.197 85 N HN 0.296 nan 8.380 nan 0.000 0.504 86 A N 0.151 122.983 122.820 0.021 0.000 2.229 86 A HA 0.249 4.568 4.320 -0.000 0.000 0.211 86 A C 0.124 177.696 177.584 -0.020 0.000 1.193 86 A CA 0.508 52.548 52.037 0.006 0.000 0.879 86 A CB 0.210 19.218 19.000 0.012 0.000 0.911 86 A HN 0.446 nan 8.150 nan 0.000 0.492 87 M N 0.474 120.039 119.600 -0.058 0.000 2.598 87 M HA 0.451 4.931 4.480 -0.000 0.000 0.317 87 M C -2.951 173.143 176.300 -0.345 0.000 1.179 87 M CA -3.183 52.006 55.300 -0.185 0.000 0.936 87 M CB 1.169 33.607 32.600 -0.270 0.000 1.713 87 M HN -0.110 nan 8.290 nan 0.000 0.460 88 P HA 0.336 nan 4.420 nan 0.000 0.277 88 P C -1.023 175.971 177.300 -0.510 0.000 1.240 88 P CA 0.141 63.076 63.100 -0.276 0.000 0.798 88 P CB 1.034 32.651 31.700 -0.138 0.000 0.979 89 H N 0.611 119.706 119.070 0.040 0.000 2.960 89 H HA 0.458 5.013 4.556 -0.000 0.000 0.338 89 H C 0.085 175.441 175.328 0.046 0.000 1.261 89 H CA -0.265 55.813 56.048 0.049 0.000 1.136 89 H CB 2.139 31.915 29.762 0.023 0.000 1.875 89 H HN 0.567 nan 8.280 nan 0.000 0.550 90 N N -0.995 117.835 118.700 0.217 0.000 3.526 90 N HA 0.421 5.161 4.740 -0.000 0.000 0.328 90 N C -1.815 173.819 175.510 0.207 0.000 1.601 90 N CA -0.714 52.437 53.050 0.169 0.000 0.834 90 N CB 1.770 40.317 38.487 0.100 0.000 1.983 90 N HN 0.344 nan 8.380 nan 0.000 0.579 91 V N -0.306 119.693 119.914 0.142 0.000 2.777 91 V HA 0.491 4.610 4.120 -0.000 0.000 0.306 91 V C -1.881 174.190 176.094 -0.039 0.000 1.112 91 V CA -0.558 61.777 62.300 0.060 0.000 0.917 91 V CB 1.669 33.487 31.823 -0.009 0.000 1.018 91 V HN 0.897 nan 8.190 nan 0.000 0.426 92 D N 5.778 126.059 120.400 -0.199 0.000 2.414 92 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 92 D C -1.121 174.987 176.300 -0.320 0.000 1.070 92 D CA -0.136 53.730 54.000 -0.224 0.000 0.839 92 D CB 0.937 41.535 40.800 -0.336 0.000 1.079 92 D HN 0.286 nan 8.370 nan 0.000 0.521 93 F N 2.867 122.700 119.950 -0.194 0.000 2.391 93 F HA 0.251 4.778 4.527 -0.000 0.000 0.359 93 F C 1.880 177.592 175.800 -0.146 0.000 1.122 93 F CA -0.479 57.387 58.000 -0.224 0.000 1.120 93 F CB 1.161 39.833 39.000 -0.546 0.000 1.142 93 F HN 0.515 nan 8.300 nan 0.000 0.483 94 H N 2.064 121.136 119.070 0.004 0.000 2.521 94 H HA -0.075 4.481 4.556 -0.000 0.000 0.286 94 H C 1.992 177.238 175.328 -0.137 0.000 1.034 94 H CA 0.519 56.592 56.048 0.041 0.000 1.278 94 H CB 0.376 30.271 29.762 0.221 0.000 1.386 94 H HN 0.899 nan 8.280 nan 0.000 0.567 95 G N 0.159 108.779 108.800 -0.300 0.000 2.813 95 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 95 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 95 G C 0.490 175.003 174.900 -0.646 0.000 1.150 95 G CA 0.362 44.865 45.100 -0.996 0.000 0.785 95 G HN 0.322 nan 8.290 nan 0.000 0.535 96 A N -0.437 121.987 122.820 -0.659 0.000 2.294 96 A HA 0.748 5.068 4.320 -0.000 0.000 0.330 96 A C -0.267 177.125 177.584 -0.320 0.000 1.133 96 A CA -0.298 51.303 52.037 -0.727 0.000 0.836 96 A CB 1.123 19.375 19.000 -1.247 0.000 1.190 96 A HN 0.043 nan 8.150 nan 0.000 0.492 97 T N 0.693 115.130 114.554 -0.195 0.000 2.815 97 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 97 T C 0.082 174.745 174.700 -0.061 0.000 1.000 97 T CA 0.556 62.596 62.100 -0.100 0.000 0.958 97 T CB 0.904 69.737 68.868 -0.060 0.000 0.944 97 T HN 2.202 nan 8.240 nan 0.000 0.442 98 G N 1.926 110.696 108.800 -0.050 0.000 2.570 98 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 98 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 98 G C 0.207 175.095 174.900 -0.020 0.000 1.257 98 G CA -0.272 44.814 45.100 -0.023 0.000 0.846 98 G HN 1.768 nan 8.290 nan 0.000 0.627 99 A N -0.602 122.216 122.820 -0.003 0.000 2.665 99 A HA 0.089 4.408 4.320 -0.000 0.000 0.301 99 A C 1.436 179.022 177.584 0.002 0.000 1.509 99 A CA 1.721 53.761 52.037 0.006 0.000 0.789 99 A CB -1.891 17.119 19.000 0.018 0.000 1.024 99 A HN 2.556 nan 8.150 nan 0.000 0.460 100 L N -4.113 117.107 121.223 -0.005 0.000 3.634 100 L HA -0.257 4.083 4.340 -0.000 0.000 0.423 100 L C 1.564 178.426 176.870 -0.015 0.000 1.253 100 L CA 0.703 55.541 54.840 -0.004 0.000 0.885 100 L CB -2.050 40.016 42.059 0.011 0.000 1.789 100 L HN 2.325 nan 8.230 nan 0.000 0.904 101 G N -1.598 107.178 108.800 -0.040 0.000 2.168 101 G HA2 0.008 3.967 3.960 -0.000 0.000 0.263 101 G HA3 0.008 3.967 3.960 -0.000 0.000 0.263 101 G C 1.162 176.039 174.900 -0.039 0.000 0.977 101 G CA 0.733 45.794 45.100 -0.066 0.000 0.659 101 G HN 1.909 nan 8.290 nan 0.000 0.533 102 G N -1.412 107.387 108.800 -0.002 0.000 2.201 102 G HA2 0.166 4.126 3.960 -0.000 0.000 0.212 102 G HA3 0.166 4.126 3.960 -0.000 0.000 0.212 102 G C 1.592 176.532 174.900 0.066 0.000 0.994 102 G CA 1.181 46.315 45.100 0.055 0.000 0.644 102 G HN 1.973 nan 8.290 nan 0.000 0.508 103 A N 0.328 123.171 122.820 0.039 0.000 1.978 103 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 103 A C 2.034 179.644 177.584 0.042 0.000 1.170 103 A CA 2.487 54.548 52.037 0.041 0.000 0.636 103 A CB -0.354 18.660 19.000 0.024 0.000 0.810 103 A HN 0.513 nan 8.150 nan 0.000 0.448 104 K N -0.529 119.892 120.400 0.034 0.000 2.211 104 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 104 K C 1.239 177.862 176.600 0.037 0.000 1.050 104 K CA 0.952 57.258 56.287 0.031 0.000 0.945 104 K CB -0.219 32.295 32.500 0.024 0.000 0.732 104 K HN 0.518 nan 8.250 nan 0.000 0.451 105 L N -0.437 120.815 121.223 0.049 0.000 2.693 105 L HA 0.152 4.492 4.340 -0.000 0.000 0.235 105 L C 0.639 177.549 176.870 0.066 0.000 1.127 105 L CA 0.376 55.249 54.840 0.055 0.000 0.914 105 L CB 0.479 42.574 42.059 0.060 0.000 1.193 105 L HN 0.123 nan 8.230 nan 0.000 0.502 106 T N -5.126 109.472 114.554 0.074 0.000 3.288 106 T HA 0.214 4.564 4.350 -0.000 0.000 0.293 106 T C 0.452 175.201 174.700 0.082 0.000 1.008 106 T CA -0.511 61.643 62.100 0.090 0.000 0.929 106 T CB -0.284 68.657 68.868 0.122 0.000 1.152 106 T HN -0.047 nan 8.240 nan 0.000 0.517 107 N N 3.227 121.962 118.700 0.059 0.000 2.406 107 N HA 0.264 5.004 4.740 -0.000 0.000 0.265 107 N C -0.209 175.329 175.510 0.046 0.000 1.203 107 N CA 0.114 53.192 53.050 0.046 0.000 0.945 107 N CB 1.424 39.926 38.487 0.025 0.000 1.165 107 N HN 0.522 nan 8.380 nan 0.000 0.485 108 V N 0.651 120.601 119.914 0.060 0.000 2.378 108 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 108 V C 0.217 176.336 176.094 0.043 0.000 1.016 108 V CA -1.239 61.096 62.300 0.059 0.000 0.840 108 V CB 1.507 33.381 31.823 0.084 0.000 0.994 108 V HN 0.333 nan 8.190 nan 0.000 0.431 109 N N 4.393 123.107 118.700 0.023 0.000 2.467 109 N HA 0.388 5.128 4.740 -0.000 0.000 0.262 109 N C -2.712 172.812 175.510 0.025 0.000 1.234 109 N CA -1.269 51.785 53.050 0.006 0.000 0.952 109 N CB 0.977 39.464 38.487 0.000 0.000 1.158 109 N HN 0.437 nan 8.380 nan 0.000 0.463 110 P HA 0.019 nan 4.420 nan 0.000 0.261 110 P C 0.734 178.050 177.300 0.026 0.000 1.183 110 P CA 0.871 63.990 63.100 0.032 0.000 0.761 110 P CB 0.174 31.886 31.700 0.021 0.000 0.785 111 G N 1.712 110.530 108.800 0.031 0.000 2.179 111 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.220 111 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.220 111 G C -0.070 174.847 174.900 0.028 0.000 0.990 111 G CA -0.353 44.763 45.100 0.026 0.000 0.646 111 G HN 0.536 nan 8.290 nan 0.000 0.517 112 E N -0.104 120.118 120.200 0.036 0.000 2.320 112 E HA 0.648 4.998 4.350 -0.000 0.000 0.264 112 E C -0.008 176.621 176.600 0.049 0.000 0.923 112 E CA -0.749 55.674 56.400 0.038 0.000 0.796 112 E CB 1.477 31.199 29.700 0.037 0.000 1.262 112 E HN 0.539 nan 8.360 nan 0.000 0.428 113 Q N -0.285 119.544 119.800 0.048 0.000 2.501 113 Q HA 0.848 5.188 4.340 -0.000 0.000 0.288 113 Q C -1.733 174.301 176.000 0.056 0.000 1.051 113 Q CA -1.186 54.651 55.803 0.057 0.000 0.788 113 Q CB 2.228 30.997 28.738 0.051 0.000 1.469 113 Q HN 0.466 nan 8.270 nan 0.000 0.416 114 A N 0.610 123.470 122.820 0.067 0.000 2.572 114 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 114 A C -1.206 176.422 177.584 0.072 0.000 1.072 114 A CA -0.637 51.440 52.037 0.065 0.000 0.691 114 A CB 2.345 21.389 19.000 0.072 0.000 1.291 114 A HN 0.618 nan 8.150 nan 0.000 0.404 115 T N 1.549 116.141 114.554 0.064 0.000 2.812 115 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 115 T C -0.954 173.789 174.700 0.070 0.000 0.990 115 T CA -0.199 61.939 62.100 0.064 0.000 0.960 115 T CB 0.999 69.895 68.868 0.045 0.000 0.948 115 T HN 0.747 nan 8.240 nan 0.000 0.438 116 L N 3.020 124.295 121.223 0.087 0.000 2.346 116 L HA 0.730 5.070 4.340 -0.000 0.000 0.276 116 L C -0.331 176.581 176.870 0.071 0.000 1.006 116 L CA -0.641 54.262 54.840 0.105 0.000 0.817 116 L CB 1.487 43.647 42.059 0.169 0.000 1.272 116 L HN 0.543 nan 8.230 nan 0.000 0.421 117 R N 4.131 124.674 120.500 0.073 0.000 2.562 117 R HA 0.687 5.027 4.340 -0.000 0.000 0.298 117 R C -1.776 174.599 176.300 0.125 0.000 0.961 117 R CA -0.570 55.540 56.100 0.018 0.000 0.881 117 R CB 1.271 31.576 30.300 0.007 0.000 1.159 117 R HN 0.676 nan 8.270 nan 0.000 0.450 118 F N 0.363 120.292 119.950 -0.036 0.000 2.613 118 F HA 0.484 5.011 4.527 -0.000 0.000 0.310 118 F C -1.101 174.648 175.800 -0.085 0.000 1.085 118 F CA -1.301 56.669 58.000 -0.050 0.000 0.945 118 F CB 1.195 40.109 39.000 -0.142 0.000 1.298 118 F HN 0.262 nan 8.300 nan 0.000 0.455 119 K N 2.052 122.461 120.400 0.014 0.000 2.349 119 K HA 0.612 4.931 4.320 -0.000 0.000 0.288 119 K C -0.264 176.243 176.600 -0.156 0.000 1.058 119 K CA -0.290 55.745 56.287 -0.420 0.000 0.953 119 K CB 0.951 33.161 32.500 -0.483 0.000 0.997 119 K HN 0.913 nan 8.250 nan 0.000 0.477 120 A N 4.850 127.504 122.820 -0.277 0.000 3.004 120 A HA 0.068 4.388 4.320 -0.000 0.000 0.286 120 A C 0.032 177.533 177.584 -0.139 0.000 1.632 120 A CA -0.465 51.495 52.037 -0.128 0.000 1.339 120 A CB -0.333 18.587 19.000 -0.134 0.000 1.136 120 A HN 0.868 nan 8.150 nan 0.000 0.577 121 D N 0.344 120.670 120.400 -0.123 0.000 2.340 121 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 121 D C 0.354 176.639 176.300 -0.025 0.000 1.081 121 D CA 0.193 54.140 54.000 -0.088 0.000 0.842 121 D CB 0.121 40.866 40.800 -0.091 0.000 0.934 121 D HN 0.474 nan 8.370 nan 0.000 0.511 122 R N 0.251 120.746 120.500 -0.008 0.000 2.532 122 R HA 0.434 4.774 4.340 -0.000 0.000 0.297 122 R C -0.507 175.920 176.300 0.211 0.000 0.984 122 R CA -0.636 55.523 56.100 0.099 0.000 0.884 122 R CB 1.984 32.370 30.300 0.145 0.000 1.182 122 R HN 0.068 nan 8.270 nan 0.000 0.442 123 S N 1.032 116.851 115.700 0.198 0.000 2.584 123 S HA 0.838 5.308 4.470 -0.000 0.000 0.273 123 S C 0.462 175.095 174.600 0.055 0.000 1.311 123 S CA 0.122 58.450 58.200 0.214 0.000 1.034 123 S CB 1.638 64.968 63.200 0.216 0.000 0.939 123 S HN 0.916 nan 8.310 nan 0.000 0.513 124 G N 0.993 109.686 108.800 -0.179 0.000 2.369 124 G HA2 0.345 4.305 3.960 -0.000 0.000 0.307 124 G HA3 0.345 4.305 3.960 -0.000 0.000 0.307 124 G C -0.605 173.837 174.900 -0.764 0.000 1.327 124 G CA -0.413 43.990 45.100 -1.161 0.000 0.963 124 G HN 1.452 nan 8.290 nan 0.000 0.590 125 T N -1.416 112.585 114.554 -0.922 0.000 2.806 125 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 125 T C -0.718 173.665 174.700 -0.529 0.000 0.966 125 T CA -0.314 61.536 62.100 -0.418 0.000 1.060 125 T CB 0.903 69.616 68.868 -0.258 0.000 0.927 125 T HN 0.628 nan 8.240 nan 0.000 0.485 126 F N 1.464 121.375 119.950 -0.066 0.000 2.540 126 F HA 0.505 5.031 4.527 -0.000 0.000 0.317 126 F C 0.067 175.834 175.800 -0.055 0.000 1.104 126 F CA -1.332 56.663 58.000 -0.008 0.000 0.913 126 F CB 1.988 41.030 39.000 0.069 0.000 1.170 126 F HN 0.373 nan 8.300 nan 0.000 0.450 127 V N 3.477 123.392 119.914 0.002 0.000 2.740 127 V HA 0.053 4.173 4.120 -0.000 0.000 0.303 127 V C -0.637 175.266 176.094 -0.318 0.000 1.054 127 V CA -0.107 62.033 62.300 -0.266 0.000 1.106 127 V CB 0.348 31.942 31.823 -0.382 0.000 0.957 127 V HN 0.632 nan 8.190 nan 0.000 0.486 128 Y N 3.321 123.416 120.300 -0.342 0.000 2.485 128 Y HA 0.875 5.425 4.550 -0.000 0.000 0.345 128 Y C -0.480 175.222 175.900 -0.330 0.000 0.998 128 Y CA -1.403 56.350 58.100 -0.578 0.000 1.059 128 Y CB 1.417 39.215 38.460 -1.103 0.000 1.234 128 Y HN 0.858 nan 8.280 nan 0.000 0.461 129 H N -0.028 118.987 119.070 -0.093 0.000 3.014 129 H HA 0.488 5.044 4.556 -0.000 0.000 0.337 129 H C -1.536 173.930 175.328 0.231 0.000 1.320 129 H CA -1.568 54.550 56.048 0.117 0.000 1.128 129 H CB 0.763 30.537 29.762 0.019 0.000 1.862 129 H HN 1.107 nan 8.280 nan 0.000 0.536 130 C N 1.810 121.393 119.300 0.470 0.000 2.644 130 C HA 0.753 5.212 4.460 -0.000 0.000 0.417 130 C C 0.703 175.900 174.990 0.345 0.000 1.304 130 C CA 0.635 59.854 59.018 0.334 0.000 2.035 130 C CB -1.290 26.611 27.740 0.268 0.000 2.673 130 C HN 0.912 nan 8.230 nan 0.000 0.602 131 A N 7.447 130.382 122.820 0.191 0.000 3.266 131 A HA 0.553 4.873 4.320 -0.000 0.000 0.310 131 A C -2.896 174.714 177.584 0.044 0.000 1.066 131 A CA -0.767 51.366 52.037 0.161 0.000 0.839 131 A CB 0.292 19.402 19.000 0.183 0.000 1.192 131 A HN 0.743 nan 8.150 nan 0.000 0.496 132 P HA 0.235 nan 4.420 nan 0.000 0.286 132 P C -0.192 177.064 177.300 -0.073 0.000 1.269 132 P CA -0.221 62.813 63.100 -0.110 0.000 0.787 132 P CB 0.789 32.315 31.700 -0.291 0.000 0.920 133 E N 2.205 122.385 120.200 -0.033 0.000 2.585 133 E HA 0.140 4.490 4.350 -0.000 0.000 0.252 133 E C 1.022 177.615 176.600 -0.011 0.000 0.981 133 E CA 1.059 57.454 56.400 -0.009 0.000 0.943 133 E CB -0.619 29.079 29.700 -0.003 0.000 0.923 133 E HN 0.819 nan 8.360 nan 0.000 0.486 134 G N 4.202 113.010 108.800 0.014 0.000 2.194 134 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 134 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 134 G C 0.439 175.382 174.900 0.072 0.000 0.987 134 G CA 0.423 45.543 45.100 0.033 0.000 0.635 134 G HN 0.605 nan 8.290 nan 0.000 0.520 135 M N -0.507 119.130 119.600 0.062 0.000 4.050 135 M HA 0.482 4.962 4.480 -0.000 0.000 0.524 135 M C 0.840 177.231 176.300 0.152 0.000 1.863 135 M CA -0.012 55.393 55.300 0.176 0.000 0.644 135 M CB -0.372 32.392 32.600 0.272 0.000 1.477 135 M HN 0.009 nan 8.290 nan 0.000 0.570 136 V N 2.300 122.275 119.914 0.102 0.000 2.233 136 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 136 V C -0.209 175.981 176.094 0.159 0.000 1.050 136 V CA 2.589 64.958 62.300 0.115 0.000 1.010 136 V CB -1.918 29.971 31.823 0.109 0.000 0.637 136 V HN 0.396 nan 8.190 nan 0.000 0.444 137 P HA -0.202 nan 4.420 nan 0.000 0.217 137 P C 1.463 178.904 177.300 0.235 0.000 1.150 137 P CA 1.746 64.921 63.100 0.126 0.000 0.832 137 P CB -0.204 31.532 31.700 0.061 0.000 0.787 138 W N 1.409 122.783 121.300 0.124 0.000 2.335 138 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 138 W C 2.480 179.126 176.519 0.212 0.000 1.213 138 W CA 1.599 59.050 57.345 0.177 0.000 1.274 138 W CB -1.461 28.170 29.460 0.285 0.000 1.148 138 W HN 0.104 nan 8.180 nan 0.000 0.498 139 H N -1.301 117.762 119.070 -0.012 0.000 2.353 139 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 139 H C 2.178 177.469 175.328 -0.062 0.000 1.090 139 H CA 1.969 57.917 56.048 -0.167 0.000 1.327 139 H CB -0.385 29.349 29.762 -0.047 0.000 1.383 139 H HN 0.006 nan 8.280 nan 0.000 0.508 140 V N 1.195 121.199 119.914 0.151 0.000 2.307 140 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 140 V C 2.825 179.007 176.094 0.147 0.000 1.045 140 V CA 1.688 64.054 62.300 0.110 0.000 1.024 140 V CB -0.511 31.305 31.823 -0.011 0.000 0.651 140 V HN 0.404 nan 8.190 nan 0.000 0.449 141 V N -2.387 117.624 119.914 0.163 0.000 2.970 141 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 141 V C 1.961 178.173 176.094 0.197 0.000 1.100 141 V CA 1.964 64.413 62.300 0.249 0.000 1.122 141 V CB -0.429 31.589 31.823 0.326 0.000 0.721 141 V HN 0.457 nan 8.190 nan 0.000 0.483 142 S N 0.484 116.210 115.700 0.043 0.000 2.562 142 S HA 0.432 4.902 4.470 -0.000 0.000 0.221 142 S C 1.530 176.034 174.600 -0.160 0.000 0.975 142 S CA 0.921 59.065 58.200 -0.094 0.000 0.918 142 S CB 0.432 63.430 63.200 -0.336 0.000 0.772 142 S HN 1.241 nan 8.310 nan 0.000 0.531 143 G N 0.596 109.341 108.800 -0.092 0.000 2.370 143 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.174 143 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.174 143 G C -0.010 174.869 174.900 -0.035 0.000 1.002 143 G CA -0.722 44.234 45.100 -0.239 0.000 0.730 143 G HN 0.368 nan 8.290 nan 0.000 0.497 144 L N 3.298 124.529 121.223 0.014 0.000 2.399 144 L HA 0.557 4.897 4.340 -0.000 0.000 0.257 144 L C 0.647 177.747 176.870 0.383 0.000 1.236 144 L CA 0.465 55.321 54.840 0.026 0.000 1.144 144 L CB 0.187 42.123 42.059 -0.205 0.000 1.379 144 L HN 0.450 nan 8.230 nan 0.000 0.414 145 S N 0.005 115.958 115.700 0.422 0.000 2.588 145 S HA 0.946 5.416 4.470 -0.000 0.000 0.269 145 S C -0.541 173.946 174.600 -0.187 0.000 1.157 145 S CA -0.239 58.030 58.200 0.115 0.000 0.824 145 S CB 2.317 65.525 63.200 0.013 0.000 1.126 145 S HN 0.393 nan 8.310 nan 0.000 0.464 146 G N -0.015 108.241 108.800 -0.906 0.000 2.561 146 G HA2 0.644 4.603 3.960 -0.000 0.000 0.310 146 G HA3 0.644 4.603 3.960 -0.000 0.000 0.310 146 G C -1.617 172.730 174.900 -0.921 0.000 1.292 146 G CA -0.515 44.031 45.100 -0.923 0.000 0.811 146 G HN 0.904 nan 8.290 nan 0.000 0.482 147 T N 0.438 114.766 114.554 -0.376 0.000 2.841 147 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 147 T C -1.000 173.816 174.700 0.192 0.000 1.000 147 T CA -0.277 61.773 62.100 -0.083 0.000 0.977 147 T CB 1.662 70.492 68.868 -0.063 0.000 0.979 147 T HN 0.641 nan 8.240 nan 0.000 0.446 148 L N 4.148 125.541 121.223 0.283 0.000 2.265 148 L HA 0.679 5.018 4.340 -0.000 0.000 0.289 148 L C -0.442 176.553 176.870 0.208 0.000 1.033 148 L CA -0.459 54.547 54.840 0.277 0.000 0.814 148 L CB 0.871 43.180 42.059 0.416 0.000 1.203 148 L HN 0.736 nan 8.230 nan 0.000 0.423 149 M N 6.046 125.703 119.600 0.094 0.000 2.088 149 M HA 0.482 4.961 4.480 -0.000 0.000 0.346 149 M C -1.459 174.884 176.300 0.071 0.000 1.111 149 M CA -0.590 54.754 55.300 0.074 0.000 1.017 149 M CB 1.061 33.654 32.600 -0.011 0.000 1.568 149 M HN 0.439 nan 8.290 nan 0.000 0.445 150 V N 7.182 127.196 119.914 0.166 0.000 2.318 150 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 150 V C -0.003 176.187 176.094 0.160 0.000 1.030 150 V CA -0.578 61.796 62.300 0.124 0.000 0.844 150 V CB 0.696 32.625 31.823 0.176 0.000 1.015 150 V HN 0.823 nan 8.190 nan 0.000 0.460 151 L N 7.393 128.600 121.223 -0.025 0.000 2.371 151 L HA 0.407 4.746 4.340 -0.000 0.000 0.272 151 L C -2.120 174.793 176.870 0.070 0.000 1.124 151 L CA -1.726 53.093 54.840 -0.036 0.000 0.816 151 L CB 1.464 43.368 42.059 -0.259 0.000 1.129 151 L HN 0.375 nan 8.230 nan 0.000 0.448 152 P HA 0.064 nan 4.420 nan 0.000 0.269 152 P C 0.186 177.588 177.300 0.171 0.000 1.209 152 P CA -0.303 62.859 63.100 0.103 0.000 0.776 152 P CB 0.494 32.218 31.700 0.040 0.000 0.876 153 R N 1.718 122.299 120.500 0.136 0.000 2.119 153 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 153 R C 0.914 177.232 176.300 0.030 0.000 1.146 153 R CA 1.837 57.983 56.100 0.076 0.000 0.962 153 R CB -0.794 29.515 30.300 0.015 0.000 0.863 153 R HN 0.561 nan 8.270 nan 0.000 0.442 154 D N -0.477 119.939 120.400 0.025 0.000 2.336 154 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 154 D C 0.320 176.619 176.300 -0.002 0.000 1.120 154 D CA 0.626 54.627 54.000 0.001 0.000 0.839 154 D CB 0.225 41.021 40.800 -0.007 0.000 0.932 154 D HN 0.392 nan 8.370 nan 0.000 0.509 155 G N -0.084 108.725 108.800 0.014 0.000 2.741 155 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.222 155 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.222 155 G C -0.389 174.446 174.900 -0.108 0.000 1.364 155 G CA -0.432 44.645 45.100 -0.037 0.000 0.866 155 G HN 0.249 nan 8.290 nan 0.000 0.555 156 L N 0.474 121.595 121.223 -0.170 0.000 2.397 156 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 156 L C 0.533 177.366 176.870 -0.061 0.000 1.148 156 L CA -0.408 54.299 54.840 -0.222 0.000 0.825 156 L CB 0.832 42.710 42.059 -0.301 0.000 1.117 156 L HN 0.411 nan 8.230 nan 0.000 0.456 157 K N 1.677 122.082 120.400 0.009 0.000 2.375 157 K HA 0.333 4.653 4.320 -0.000 0.000 0.249 157 K C -0.918 175.633 176.600 -0.082 0.000 0.942 157 K CA -0.844 55.428 56.287 -0.026 0.000 0.806 157 K CB 2.193 34.684 32.500 -0.015 0.000 1.227 157 K HN 0.589 nan 8.250 nan 0.000 0.430 158 D N 0.964 121.166 120.400 -0.330 0.000 2.433 158 D HA 0.173 4.812 4.640 -0.000 0.000 0.255 158 D C -1.746 174.322 176.300 -0.387 0.000 1.226 158 D CA -1.606 51.972 54.000 -0.703 0.000 1.015 158 D CB 0.221 40.337 40.800 -1.139 0.000 1.091 158 D HN 0.061 nan 8.370 nan 0.000 0.527 159 P HA -0.095 nan 4.420 nan 0.000 0.221 159 P C 0.679 177.930 177.300 -0.082 0.000 1.145 159 P CA 1.379 64.393 63.100 -0.143 0.000 0.795 159 P CB 0.157 31.819 31.700 -0.063 0.000 0.775 160 Q N -1.932 117.807 119.800 -0.101 0.000 2.319 160 Q HA 0.342 4.682 4.340 -0.000 0.000 0.202 160 Q C 1.345 177.314 176.000 -0.052 0.000 0.896 160 Q CA 0.707 56.479 55.803 -0.051 0.000 0.942 160 Q CB -0.438 28.282 28.738 -0.030 0.000 1.083 160 Q HN 0.204 nan 8.270 nan 0.000 0.510 161 G N 0.218 108.974 108.800 -0.075 0.000 2.157 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 161 G C -0.185 174.677 174.900 -0.063 0.000 0.982 161 G CA -0.238 44.829 45.100 -0.054 0.000 0.650 161 G HN 0.254 nan 8.290 nan 0.000 0.527 162 K N 1.856 122.201 120.400 -0.092 0.000 2.298 162 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 162 K C -2.197 174.349 176.600 -0.091 0.000 1.032 162 K CA -1.526 54.714 56.287 -0.079 0.000 0.958 162 K CB 1.159 33.617 32.500 -0.070 0.000 0.978 162 K HN 0.106 nan 8.250 nan 0.000 0.472 163 P HA 0.023 nan 4.420 nan 0.000 0.268 163 P C -0.856 176.428 177.300 -0.027 0.000 1.204 163 P CA 0.271 63.347 63.100 -0.040 0.000 0.768 163 P CB 0.537 32.220 31.700 -0.028 0.000 0.842 164 L N 3.633 124.850 121.223 -0.011 0.000 2.349 164 L HA 0.426 4.765 4.340 -0.000 0.000 0.278 164 L C 0.460 177.381 176.870 0.085 0.000 0.996 164 L CA -0.571 54.294 54.840 0.042 0.000 0.825 164 L CB 1.572 43.652 42.059 0.035 0.000 1.243 164 L HN 0.513 nan 8.230 nan 0.000 0.412 165 H N 3.475 122.541 119.070 -0.008 0.000 2.495 165 H HA 0.418 4.974 4.556 -0.000 0.000 0.348 165 H C -1.553 173.775 175.328 -0.001 0.000 1.113 165 H CA -0.517 55.477 56.048 -0.090 0.000 1.195 165 H CB 2.035 31.732 29.762 -0.107 0.000 1.521 165 H HN 0.559 nan 8.280 nan 0.000 0.509 166 Y N 1.915 121.943 120.300 -0.454 0.000 2.446 166 Y HA 0.315 4.865 4.550 -0.000 0.000 0.338 166 Y C 0.287 175.941 175.900 -0.409 0.000 1.055 166 Y CA -1.054 56.874 58.100 -0.287 0.000 1.101 166 Y CB 0.993 39.356 38.460 -0.161 0.000 1.221 166 Y HN 0.395 nan 8.280 nan 0.000 0.460 167 D N 1.015 121.415 120.400 0.000 0.000 2.305 167 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 167 D C 0.154 176.457 176.300 0.005 0.000 0.974 167 D CA 0.847 54.843 54.000 -0.007 0.000 0.871 167 D CB 0.353 41.187 40.800 0.056 0.000 0.947 167 D HN 0.594 nan 8.370 nan 0.000 0.516 168 R N 0.196 120.740 120.500 0.074 0.000 2.536 168 R HA 0.526 4.866 4.340 -0.000 0.000 0.269 168 R C -1.979 174.234 176.300 -0.145 0.000 1.113 168 R CA -0.479 55.573 56.100 -0.079 0.000 0.948 168 R CB 1.440 31.599 30.300 -0.236 0.000 1.237 168 R HN -0.138 nan 8.270 nan 0.000 0.441 169 A N 3.794 126.494 122.820 -0.200 0.000 2.292 169 A HA 0.678 4.997 4.320 -0.000 0.000 0.319 169 A C -1.527 175.863 177.584 -0.324 0.000 1.206 169 A CA -0.396 51.464 52.037 -0.295 0.000 0.835 169 A CB 0.524 19.405 19.000 -0.199 0.000 1.164 169 A HN 0.590 nan 8.150 nan 0.000 0.505 170 Y N 0.202 120.456 120.300 -0.076 0.000 2.393 170 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 170 Y C 0.733 176.582 175.900 -0.085 0.000 0.988 170 Y CA -0.433 57.630 58.100 -0.062 0.000 1.078 170 Y CB 2.433 40.850 38.460 -0.072 0.000 1.203 170 Y HN 0.579 nan 8.280 nan 0.000 0.453 171 T N 4.741 119.364 114.554 0.116 0.000 2.770 171 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 171 T C -1.013 173.659 174.700 -0.047 0.000 0.988 171 T CA -0.398 61.710 62.100 0.013 0.000 0.957 171 T CB -0.277 68.597 68.868 0.010 0.000 0.930 171 T HN 0.403 nan 8.240 nan 0.000 0.443 172 I N 4.614 125.088 120.570 -0.160 0.000 2.389 172 I HA 0.527 4.696 4.170 -0.000 0.000 0.288 172 I C 0.758 176.624 176.117 -0.419 0.000 0.999 172 I CA -0.382 60.715 61.300 -0.337 0.000 1.129 172 I CB 1.945 39.596 38.000 -0.582 0.000 1.288 172 I HN 0.722 nan 8.210 nan 0.000 0.444 173 G N 4.473 113.129 108.800 -0.240 0.000 2.370 173 G HA2 0.489 4.449 3.960 -0.000 0.000 0.317 173 G HA3 0.489 4.449 3.960 -0.000 0.000 0.317 173 G C -0.858 173.909 174.900 -0.221 0.000 1.162 173 G CA -0.393 44.568 45.100 -0.231 0.000 0.922 173 G HN 0.590 nan 8.290 nan 0.000 0.454 174 E N 1.939 121.895 120.200 -0.406 0.000 2.197 174 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 174 E C -1.228 175.163 176.600 -0.349 0.000 0.995 174 E CA -0.642 55.707 56.400 -0.085 0.000 0.808 174 E CB 0.863 30.652 29.700 0.148 0.000 1.093 174 E HN 0.270 nan 8.360 nan 0.000 0.394 175 F N 3.886 123.888 119.950 0.087 0.000 2.496 175 F HA 0.166 4.692 4.527 -0.000 0.000 0.341 175 F C -0.310 175.506 175.800 0.028 0.000 1.134 175 F CA -1.151 56.876 58.000 0.046 0.000 0.968 175 F CB 1.256 40.269 39.000 0.022 0.000 1.205 175 F HN 0.342 nan 8.300 nan 0.000 0.436 176 D N 4.948 125.436 120.400 0.147 0.000 2.325 176 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 176 D C -0.462 175.828 176.300 -0.016 0.000 1.196 176 D CA 0.007 54.025 54.000 0.029 0.000 0.866 176 D CB 1.252 42.083 40.800 0.051 0.000 1.101 176 D HN 0.389 nan 8.370 nan 0.000 0.476 177 L N 1.734 122.843 121.223 -0.189 0.000 2.331 177 L HA 0.364 4.703 4.340 -0.000 0.000 0.275 177 L C -0.678 175.958 176.870 -0.390 0.000 1.022 177 L CA -1.192 53.585 54.840 -0.105 0.000 0.812 177 L CB 1.176 43.224 42.059 -0.018 0.000 1.257 177 L HN 0.343 nan 8.230 nan 0.000 0.435 178 Y N 2.483 122.863 120.300 0.135 0.000 2.658 178 Y HA 0.369 4.919 4.550 -0.000 0.000 0.362 178 Y C -0.223 175.772 175.900 0.159 0.000 1.017 178 Y CA -0.728 57.455 58.100 0.140 0.000 1.134 178 Y CB 0.488 39.019 38.460 0.119 0.000 1.144 178 Y HN 0.251 nan 8.280 nan 0.000 0.655 179 I N 3.813 124.521 120.570 0.230 0.000 2.352 179 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 179 I C -2.349 173.994 176.117 0.377 0.000 1.036 179 I CA -2.719 58.725 61.300 0.239 0.000 1.336 179 I CB 0.556 38.560 38.000 0.006 0.000 1.407 179 I HN 0.188 nan 8.210 nan 0.000 0.497 180 P HA 0.253 nan 4.420 nan 0.000 0.272 180 P C -0.579 176.889 177.300 0.281 0.000 1.230 180 P CA -0.296 62.983 63.100 0.298 0.000 0.788 180 P CB 0.851 32.734 31.700 0.305 0.000 0.949 181 K N 0.487 120.966 120.400 0.131 0.000 2.328 181 K HA 0.664 4.983 4.320 -0.000 0.000 0.246 181 K C 0.353 176.949 176.600 -0.005 0.000 0.955 181 K CA -0.873 55.412 56.287 -0.004 0.000 0.817 181 K CB 1.901 34.321 32.500 -0.133 0.000 1.208 181 K HN 0.528 nan 8.250 nan 0.000 0.432 182 G N 0.664 109.440 108.800 -0.040 0.000 2.535 182 G HA2 0.216 4.176 3.960 -0.000 0.000 0.303 182 G HA3 0.216 4.176 3.960 -0.000 0.000 0.303 182 G C -1.613 173.264 174.900 -0.038 0.000 1.237 182 G CA -1.181 43.901 45.100 -0.030 0.000 0.986 182 G HN 0.339 nan 8.290 nan 0.000 0.494 183 P HA -0.102 nan 4.420 nan 0.000 0.219 183 P C 0.930 178.208 177.300 -0.038 0.000 1.146 183 P CA 1.458 64.541 63.100 -0.028 0.000 0.808 183 P CB 0.054 31.742 31.700 -0.019 0.000 0.779 184 D N -1.143 119.231 120.400 -0.043 0.000 2.371 184 D HA 0.013 4.652 4.640 -0.000 0.000 0.221 184 D C 1.526 177.784 176.300 -0.070 0.000 0.986 184 D CA 0.910 54.880 54.000 -0.049 0.000 0.899 184 D CB -1.100 39.675 40.800 -0.043 0.000 0.902 184 D HN 0.285 nan 8.370 nan 0.000 0.530 185 G N -0.174 108.572 108.800 -0.090 0.000 2.179 185 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 185 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 185 G C 0.156 174.928 174.900 -0.214 0.000 0.977 185 G CA 0.221 45.239 45.100 -0.137 0.000 0.641 185 G HN 0.370 nan 8.290 nan 0.000 0.533 186 K N 0.024 120.324 120.400 -0.167 0.000 2.144 186 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 186 K C 0.137 176.624 176.600 -0.188 0.000 1.005 186 K CA -0.866 55.318 56.287 -0.173 0.000 0.932 186 K CB 0.603 33.061 32.500 -0.070 0.000 1.021 186 K HN 0.162 nan 8.250 nan 0.000 0.462 187 Y N 1.487 121.788 120.300 0.003 0.000 2.610 187 Y HA -0.032 4.518 4.550 -0.000 0.000 0.332 187 Y C 1.206 177.072 175.900 -0.057 0.000 1.201 187 Y CA 0.609 58.714 58.100 0.007 0.000 1.465 187 Y CB 0.300 38.792 38.460 0.053 0.000 1.283 187 Y HN 0.197 nan 8.280 nan 0.000 0.563 188 K N 2.669 123.109 120.400 0.068 0.000 2.270 188 K HA 0.058 4.378 4.320 -0.000 0.000 0.276 188 K C -0.587 175.828 176.600 -0.308 0.000 1.023 188 K CA -0.410 55.747 56.287 -0.216 0.000 0.955 188 K CB 0.542 32.793 32.500 -0.415 0.000 0.975 188 K HN 0.604 nan 8.250 nan 0.000 0.471 189 D N 2.465 122.650 120.400 -0.360 0.000 2.344 189 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 189 D C -1.295 174.813 176.300 -0.320 0.000 1.064 189 D CA -0.444 53.418 54.000 -0.230 0.000 0.829 189 D CB 0.622 41.367 40.800 -0.093 0.000 1.129 189 D HN 0.265 nan 8.370 nan 0.000 0.506 190 Y N 1.188 121.518 120.300 0.050 0.000 2.360 190 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 190 Y C 1.317 177.242 175.900 0.043 0.000 1.039 190 Y CA -0.804 57.327 58.100 0.052 0.000 1.109 190 Y CB 2.105 40.608 38.460 0.072 0.000 1.201 190 Y HN 0.492 nan 8.280 nan 0.000 0.458 191 A N 1.595 124.535 122.820 0.199 0.000 1.969 191 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 191 A C 0.974 178.629 177.584 0.118 0.000 1.169 191 A CA 1.719 53.830 52.037 0.122 0.000 0.635 191 A CB -0.535 18.519 19.000 0.090 0.000 0.810 191 A HN 0.715 nan 8.150 nan 0.000 0.445 192 T N -5.113 109.528 114.554 0.145 0.000 2.906 192 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 192 T C 0.584 175.349 174.700 0.107 0.000 1.075 192 T CA -0.192 61.970 62.100 0.104 0.000 1.005 192 T CB 1.085 70.000 68.868 0.078 0.000 1.136 192 T HN 0.158 nan 8.240 nan 0.000 0.498 193 L N 2.136 123.415 121.223 0.092 0.000 2.012 193 L HA 0.142 4.481 4.340 -0.000 0.000 0.210 193 L C 2.778 179.769 176.870 0.202 0.000 1.073 193 L CA 2.699 57.614 54.840 0.126 0.000 0.748 193 L CB -1.424 40.676 42.059 0.069 0.000 0.891 193 L HN 0.962 nan 8.230 nan 0.000 0.431 194 A N -0.860 122.051 122.820 0.151 0.000 1.908 194 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 194 A C 2.171 179.776 177.584 0.034 0.000 1.181 194 A CA 1.897 54.007 52.037 0.123 0.000 0.627 194 A CB -0.703 18.336 19.000 0.065 0.000 0.818 194 A HN 0.630 nan 8.150 nan 0.000 0.445 195 E N 0.096 120.297 120.200 0.002 0.000 2.265 195 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 195 E C 2.127 178.476 176.600 -0.418 0.000 0.996 195 E CA 1.216 57.580 56.400 -0.061 0.000 0.832 195 E CB -0.124 29.634 29.700 0.097 0.000 0.756 195 E HN 0.822 nan 8.360 nan 0.000 0.491 196 S N -0.436 114.901 115.700 -0.605 0.000 2.527 196 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 196 S C 1.755 176.080 174.600 -0.458 0.000 0.985 196 S CA -0.054 57.518 58.200 -1.045 0.000 0.921 196 S CB -0.222 62.625 63.200 -0.588 0.000 0.772 196 S HN 0.349 nan 8.310 nan 0.000 0.529 197 Y N 3.103 123.112 120.300 -0.486 0.000 2.036 197 Y HA 0.021 4.571 4.550 -0.000 0.000 0.273 197 Y C 2.512 178.074 175.900 -0.564 0.000 1.135 197 Y CA 1.580 59.201 58.100 -0.798 0.000 1.106 197 Y CB -1.195 36.734 38.460 -0.885 0.000 0.976 197 Y HN 0.247 nan 8.280 nan 0.000 0.483 198 G N -0.274 108.203 108.800 -0.539 0.000 2.440 198 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 198 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 198 G C 1.307 175.992 174.900 -0.359 0.000 1.154 198 G CA 1.274 46.070 45.100 -0.507 0.000 0.767 198 G HN 0.460 nan 8.290 nan 0.000 0.552 199 D N -0.046 120.222 120.400 -0.220 0.000 2.178 199 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 199 D C 2.714 178.969 176.300 -0.076 0.000 0.974 199 D CA 1.242 55.196 54.000 -0.076 0.000 0.841 199 D CB -0.444 40.411 40.800 0.093 0.000 0.953 199 D HN 0.230 nan 8.370 nan 0.000 0.478 200 T N 0.405 114.864 114.554 -0.159 0.000 2.737 200 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 200 T C 2.279 176.890 174.700 -0.149 0.000 1.038 200 T CA 0.590 62.646 62.100 -0.073 0.000 1.144 200 T CB -0.268 68.583 68.868 -0.028 0.000 0.866 200 T HN -0.040 nan 8.240 nan 0.000 0.434 201 V N 1.804 121.498 119.914 -0.367 0.000 2.332 201 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 201 V C 2.654 178.624 176.094 -0.207 0.000 1.055 201 V CA 2.080 64.171 62.300 -0.348 0.000 1.038 201 V CB -0.763 30.726 31.823 -0.558 0.000 0.651 201 V HN 0.522 nan 8.190 nan 0.000 0.450 202 Q N -0.214 119.482 119.800 -0.174 0.000 2.096 202 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 202 Q C 2.184 178.166 176.000 -0.029 0.000 0.982 202 Q CA 2.491 58.239 55.803 -0.091 0.000 0.850 202 Q CB -0.129 28.566 28.738 -0.071 0.000 0.901 202 Q HN 0.531 nan 8.270 nan 0.000 0.422 203 V N 0.760 120.685 119.914 0.018 0.000 2.358 203 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 203 V C 2.386 178.545 176.094 0.108 0.000 1.047 203 V CA 2.004 64.374 62.300 0.117 0.000 1.035 203 V CB -0.589 31.369 31.823 0.224 0.000 0.658 203 V HN 0.450 nan 8.190 nan 0.000 0.452 204 M N -0.432 119.126 119.600 -0.070 0.000 2.106 204 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 204 M C 2.397 178.573 176.300 -0.206 0.000 1.068 204 M CA 1.991 57.053 55.300 -0.398 0.000 1.100 204 M CB -0.513 31.834 32.600 -0.422 0.000 1.351 204 M HN 0.204 nan 8.290 nan 0.000 0.404 205 R N -0.350 120.085 120.500 -0.109 0.000 2.189 205 R HA -0.094 4.245 4.340 -0.000 0.000 0.223 205 R C 2.218 178.509 176.300 -0.014 0.000 1.092 205 R CA 1.728 57.790 56.100 -0.063 0.000 0.989 205 R CB -0.728 29.537 30.300 -0.059 0.000 0.876 205 R HN 0.552 nan 8.270 nan 0.000 0.457 206 T N -1.373 113.194 114.554 0.021 0.000 3.035 206 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 206 T C 1.199 175.948 174.700 0.083 0.000 1.109 206 T CA 0.571 62.703 62.100 0.054 0.000 1.119 206 T CB -0.188 68.726 68.868 0.076 0.000 0.900 206 T HN 0.315 nan 8.240 nan 0.000 0.503 207 L N -0.047 121.238 121.223 0.104 0.000 4.429 207 L HA -0.144 4.196 4.340 -0.000 0.000 0.422 207 L C -0.344 176.677 176.870 0.251 0.000 1.149 207 L CA 0.728 55.664 54.840 0.160 0.000 0.972 207 L CB -2.847 39.265 42.059 0.088 0.000 2.059 207 L HN 0.364 nan 8.230 nan 0.000 0.870 208 T N 0.445 115.157 114.554 0.263 0.000 2.821 208 T HA 0.493 4.843 4.350 -0.000 0.000 0.307 208 T C -2.211 172.551 174.700 0.102 0.000 1.034 208 T CA -1.193 61.001 62.100 0.158 0.000 0.953 208 T CB 1.542 70.464 68.868 0.090 0.000 0.968 208 T HN -0.122 nan 8.240 nan 0.000 0.462 209 P HA 0.139 nan 4.420 nan 0.000 0.268 209 P C 0.815 177.975 177.300 -0.232 0.000 1.205 209 P CA -0.288 62.498 63.100 -0.523 0.000 0.771 209 P CB 0.661 32.088 31.700 -0.454 0.000 0.858 210 S N 1.006 116.590 115.700 -0.194 0.000 2.446 210 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 210 S C 0.505 174.839 174.600 -0.444 0.000 1.016 210 S CA 0.592 58.701 58.200 -0.151 0.000 0.943 210 S CB -0.519 62.715 63.200 0.057 0.000 0.786 210 S HN 0.528 nan 8.310 nan 0.000 0.508 211 H N -0.421 118.543 119.070 -0.177 0.000 2.996 211 H HA 0.553 5.109 4.556 -0.000 0.000 0.368 211 H C -1.461 173.777 175.328 -0.151 0.000 1.185 211 H CA -0.897 55.059 56.048 -0.153 0.000 1.160 211 H CB 1.683 31.344 29.762 -0.168 0.000 1.820 211 H HN 0.129 nan 8.280 nan 0.000 0.547 212 I N 2.735 123.304 120.570 -0.001 0.000 2.468 212 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 212 I C -0.153 175.953 176.117 -0.017 0.000 1.039 212 I CA -1.002 60.292 61.300 -0.010 0.000 1.074 212 I CB 1.977 39.949 38.000 -0.046 0.000 1.228 212 I HN 0.243 nan 8.210 nan 0.000 0.436 213 V N 2.222 122.180 119.914 0.072 0.000 2.769 213 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 213 V C -0.788 175.481 176.094 0.291 0.000 1.061 213 V CA -0.681 61.659 62.300 0.067 0.000 0.931 213 V CB 2.171 34.022 31.823 0.046 0.000 1.010 213 V HN 0.345 nan 8.190 nan 0.000 0.433 214 F N 2.977 122.948 119.950 0.035 0.000 2.410 214 F HA 0.515 5.042 4.527 -0.000 0.000 0.348 214 F C 1.087 176.924 175.800 0.061 0.000 1.106 214 F CA -0.724 57.302 58.000 0.044 0.000 1.163 214 F CB 0.229 39.232 39.000 0.005 0.000 1.129 214 F HN 0.847 nan 8.300 nan 0.000 0.516 215 N N 1.676 120.554 118.700 0.298 0.000 2.721 215 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 215 N C 0.955 176.488 175.510 0.040 0.000 1.072 215 N CA 1.325 54.468 53.050 0.154 0.000 0.710 215 N CB -1.282 37.264 38.487 0.099 0.000 0.993 215 N HN 1.064 nan 8.380 nan 0.000 0.547 216 G N -1.618 107.176 108.800 -0.009 0.000 2.213 216 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 216 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 216 G C -0.092 174.752 174.900 -0.093 0.000 0.991 216 G CA 0.720 45.741 45.100 -0.132 0.000 0.629 216 G HN 0.951 nan 8.290 nan 0.000 0.517 217 K N -1.338 119.037 120.400 -0.041 0.000 2.642 217 K HA 0.641 4.961 4.320 -0.000 0.000 0.290 217 K C -0.539 176.033 176.600 -0.047 0.000 1.006 217 K CA -0.918 55.332 56.287 -0.062 0.000 0.869 217 K CB 1.283 33.742 32.500 -0.068 0.000 1.499 217 K HN 0.401 nan 8.250 nan 0.000 0.403 218 V N 1.696 121.573 119.914 -0.061 0.000 2.599 218 V HA 0.231 4.351 4.120 -0.000 0.000 0.300 218 V C 1.452 177.504 176.094 -0.070 0.000 1.034 218 V CA 1.541 63.799 62.300 -0.069 0.000 1.115 218 V CB 0.104 31.902 31.823 -0.042 0.000 0.934 218 V HN 1.075 nan 8.190 nan 0.000 0.485 219 G N 3.910 112.649 108.800 -0.103 0.000 2.179 219 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 219 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 219 G C 0.994 175.856 174.900 -0.063 0.000 1.010 219 G CA 0.561 45.599 45.100 -0.104 0.000 0.736 219 G HN 1.394 nan 8.290 nan 0.000 0.513 220 A N -0.559 122.241 122.820 -0.032 0.000 1.908 220 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 220 A C 1.868 179.454 177.584 0.004 0.000 1.181 220 A CA 1.612 53.648 52.037 -0.002 0.000 0.627 220 A CB -0.159 18.858 19.000 0.028 0.000 0.818 220 A HN 0.988 nan 8.150 nan 0.000 0.445 221 L N 1.131 122.361 121.223 0.010 0.000 3.064 221 L HA 0.227 4.566 4.340 -0.000 0.000 0.233 221 L C 0.330 177.176 176.870 -0.040 0.000 1.333 221 L CA -0.063 54.781 54.840 0.007 0.000 1.140 221 L CB -0.550 41.546 42.059 0.062 0.000 1.519 221 L HN 0.479 nan 8.230 nan 0.000 0.493 222 T N -4.228 110.289 114.554 -0.061 0.000 2.887 222 T HA 0.813 5.162 4.350 -0.000 0.000 0.292 222 T C 0.573 175.290 174.700 0.029 0.000 1.087 222 T CA 0.037 62.099 62.100 -0.064 0.000 1.009 222 T CB 2.595 71.323 68.868 -0.232 0.000 1.203 222 T HN 0.342 nan 8.240 nan 0.000 0.518 223 G N 1.191 110.049 108.800 0.096 0.000 2.561 223 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.289 223 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.289 223 G C 1.249 176.185 174.900 0.060 0.000 1.169 223 G CA 1.074 46.220 45.100 0.075 0.000 0.980 223 G HN 1.877 nan 8.290 nan 0.000 0.550 224 A N -0.327 122.518 122.820 0.042 0.000 2.067 224 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 224 A C 1.825 179.429 177.584 0.034 0.000 1.158 224 A CA 2.140 54.199 52.037 0.036 0.000 0.661 224 A CB -0.305 18.712 19.000 0.030 0.000 0.801 224 A HN 0.609 nan 8.150 nan 0.000 0.452 225 N N 0.227 118.944 118.700 0.028 0.000 2.276 225 N HA 0.260 5.000 4.740 -0.000 0.000 0.212 225 N C 0.315 175.832 175.510 0.010 0.000 1.127 225 N CA 0.605 53.667 53.050 0.020 0.000 0.834 225 N CB 0.120 38.615 38.487 0.014 0.000 1.014 225 N HN 0.442 nan 8.380 nan 0.000 0.491 226 A N 0.842 123.679 122.820 0.028 0.000 2.483 226 A HA 0.250 4.570 4.320 -0.000 0.000 0.238 226 A C 0.696 178.255 177.584 -0.042 0.000 1.070 226 A CA -0.235 51.820 52.037 0.031 0.000 0.770 226 A CB 0.247 19.307 19.000 0.100 0.000 1.008 226 A HN 0.263 nan 8.150 nan 0.000 0.497 227 L N 1.394 122.532 121.223 -0.141 0.000 2.467 227 L HA 0.333 4.673 4.340 -0.000 0.000 0.270 227 L C 0.959 177.739 176.870 -0.150 0.000 1.205 227 L CA 0.101 54.720 54.840 -0.367 0.000 0.828 227 L CB 0.326 41.941 42.059 -0.739 0.000 1.101 227 L HN 0.905 nan 8.230 nan 0.000 0.479 228 T N -0.593 113.941 114.554 -0.034 0.000 2.893 228 T HA 0.865 5.215 4.350 -0.000 0.000 0.291 228 T C -0.535 174.207 174.700 0.070 0.000 1.028 228 T CA -0.616 61.501 62.100 0.028 0.000 0.995 228 T CB 2.392 71.297 68.868 0.063 0.000 1.051 228 T HN 0.848 nan 8.240 nan 0.000 0.470 229 A N 1.352 124.120 122.820 -0.086 0.000 2.557 229 A HA 0.990 5.310 4.320 -0.000 0.000 0.292 229 A C -0.739 176.753 177.584 -0.154 0.000 1.139 229 A CA -0.815 51.142 52.037 -0.134 0.000 0.665 229 A CB 1.254 20.020 19.000 -0.390 0.000 1.285 229 A HN 1.600 nan 8.150 nan 0.000 0.433 230 K N -0.927 119.417 120.400 -0.092 0.000 2.482 230 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 230 K C -0.780 175.839 176.600 0.031 0.000 0.969 230 K CA -0.418 55.849 56.287 -0.033 0.000 0.842 230 K CB 0.763 33.271 32.500 0.014 0.000 1.359 230 K HN 1.375 nan 8.250 nan 0.000 0.441 231 V N 1.879 121.833 119.914 0.067 0.000 2.509 231 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 231 V C 1.812 177.955 176.094 0.081 0.000 1.014 231 V CA 2.068 64.433 62.300 0.109 0.000 1.127 231 V CB -0.196 31.684 31.823 0.095 0.000 0.925 231 V HN 1.488 nan 8.190 nan 0.000 0.480 232 G N 3.679 112.527 108.800 0.080 0.000 2.238 232 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 232 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 232 G C 0.219 175.154 174.900 0.057 0.000 0.996 232 G CA 0.167 45.295 45.100 0.046 0.000 0.632 232 G HN 0.720 nan 8.290 nan 0.000 0.503 233 E N 1.353 121.613 120.200 0.100 0.000 2.313 233 E HA 0.515 4.865 4.350 -0.000 0.000 0.276 233 E C -0.422 176.261 176.600 0.139 0.000 1.031 233 E CA -0.020 56.452 56.400 0.120 0.000 0.857 233 E CB 0.503 30.282 29.700 0.131 0.000 1.040 233 E HN 0.114 nan 8.360 nan 0.000 0.408 234 T N 3.786 118.406 114.554 0.109 0.000 2.767 234 T HA 0.340 4.690 4.350 -0.000 0.000 0.284 234 T C -0.401 174.386 174.700 0.146 0.000 0.973 234 T CA -0.705 61.453 62.100 0.096 0.000 0.996 234 T CB 0.907 69.835 68.868 0.099 0.000 0.927 234 T HN 0.389 nan 8.240 nan 0.000 0.456 235 V N 2.408 122.418 119.914 0.159 0.000 2.769 235 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 235 V C -0.694 175.439 176.094 0.066 0.000 1.058 235 V CA -1.255 61.134 62.300 0.148 0.000 0.952 235 V CB 1.639 33.641 31.823 0.299 0.000 1.019 235 V HN 0.687 nan 8.190 nan 0.000 0.445 236 L N 4.648 125.811 121.223 -0.099 0.000 2.287 236 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 236 L C -0.747 176.067 176.870 -0.094 0.000 1.022 236 L CA -0.244 54.469 54.840 -0.212 0.000 0.814 236 L CB 1.145 42.746 42.059 -0.762 0.000 1.217 236 L HN 0.750 nan 8.230 nan 0.000 0.420 237 L N 7.042 128.271 121.223 0.010 0.000 2.277 237 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 237 L C -0.503 176.427 176.870 0.099 0.000 1.028 237 L CA -0.367 54.500 54.840 0.045 0.000 0.835 237 L CB 0.995 43.069 42.059 0.026 0.000 1.215 237 L HN 0.567 nan 8.230 nan 0.000 0.425 238 I N 2.579 123.178 120.570 0.048 0.000 2.342 238 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 238 I C -0.236 175.928 176.117 0.080 0.000 1.010 238 I CA -0.213 61.123 61.300 0.060 0.000 1.308 238 I CB 0.884 38.879 38.000 -0.009 0.000 1.400 238 I HN 0.546 nan 8.210 nan 0.000 0.488 239 H N 4.665 123.759 119.070 0.041 0.000 2.727 239 H HA 0.458 5.014 4.556 -0.000 0.000 0.330 239 H C -0.689 174.601 175.328 -0.063 0.000 0.986 239 H CA -0.498 55.552 56.048 0.003 0.000 1.251 239 H CB 1.194 31.029 29.762 0.121 0.000 1.493 239 H HN 0.660 nan 8.280 nan 0.000 0.515 240 S N 4.614 120.282 115.700 -0.053 0.000 2.537 240 S HA 0.448 4.918 4.470 -0.000 0.000 0.301 240 S C -0.738 173.774 174.600 -0.148 0.000 1.092 240 S CA -0.958 57.182 58.200 -0.100 0.000 1.048 240 S CB 2.285 65.370 63.200 -0.192 0.000 1.053 240 S HN 0.638 nan 8.310 nan 0.000 0.501 241 Q N 0.853 120.563 119.800 -0.149 0.000 2.374 241 Q HA 0.487 4.827 4.340 -0.000 0.000 0.250 241 Q C 0.032 175.921 176.000 -0.184 0.000 0.918 241 Q CA -0.410 55.273 55.803 -0.200 0.000 0.778 241 Q CB 1.683 30.350 28.738 -0.118 0.000 1.328 241 Q HN 0.956 nan 8.270 nan 0.000 0.445 242 A N 3.156 125.833 122.820 -0.239 0.000 2.169 242 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 242 A C 1.189 178.685 177.584 -0.146 0.000 1.153 242 A CA 1.512 53.432 52.037 -0.195 0.000 0.756 242 A CB 0.164 19.025 19.000 -0.233 0.000 0.813 242 A HN 0.635 nan 8.150 nan 0.000 0.471 243 N N -1.946 116.693 118.700 -0.101 0.000 2.218 243 N HA 0.151 4.891 4.740 -0.000 0.000 0.224 243 N C 0.166 175.673 175.510 -0.005 0.000 1.248 243 N CA 0.014 53.039 53.050 -0.041 0.000 0.875 243 N CB 0.562 39.054 38.487 0.008 0.000 1.165 243 N HN 0.302 nan 8.380 nan 0.000 0.485 244 R N 0.167 120.654 120.500 -0.021 0.000 2.668 244 R HA 0.269 4.608 4.340 -0.000 0.000 0.272 244 R C -1.507 174.754 176.300 -0.065 0.000 1.019 244 R CA -0.663 55.436 56.100 -0.002 0.000 0.894 244 R CB 1.003 31.333 30.300 0.050 0.000 1.228 244 R HN 0.052 nan 8.270 nan 0.000 0.460 245 D N 1.112 121.469 120.400 -0.072 0.000 2.423 245 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 245 D C -0.117 176.070 176.300 -0.189 0.000 1.142 245 D CA 0.740 54.606 54.000 -0.222 0.000 0.884 245 D CB 1.515 42.249 40.800 -0.111 0.000 1.199 245 D HN 0.399 nan 8.370 nan 0.000 0.438 246 T N -0.383 113.967 114.554 -0.340 0.000 2.841 246 T HA 0.584 4.934 4.350 -0.000 0.000 0.296 246 T C -1.372 173.167 174.700 -0.269 0.000 1.166 246 T CA -1.009 60.960 62.100 -0.218 0.000 1.007 246 T CB 1.088 69.865 68.868 -0.152 0.000 1.253 246 T HN 0.510 nan 8.240 nan 0.000 0.511 247 R N 1.889 122.280 120.500 -0.181 0.000 2.629 247 R HA 0.407 4.747 4.340 -0.000 0.000 0.275 247 R C -3.170 172.900 176.300 -0.383 0.000 1.719 247 R CA -1.818 54.194 56.100 -0.146 0.000 1.472 247 R CB 0.697 31.044 30.300 0.078 0.000 1.237 247 R HN 0.316 nan 8.270 nan 0.000 0.589 248 P HA 0.013 nan 4.420 nan 0.000 0.268 248 P C -1.040 175.553 177.300 -1.179 0.000 1.205 248 P CA 0.192 62.657 63.100 -1.058 0.000 0.771 248 P CB 0.449 31.419 31.700 -1.216 0.000 0.858 249 H N 1.630 120.166 119.070 -0.890 0.000 2.954 249 H HA 0.567 5.123 4.556 -0.000 0.000 0.361 249 H C -1.792 173.398 175.328 -0.230 0.000 1.122 249 H CA -0.898 54.834 56.048 -0.527 0.000 1.217 249 H CB 0.900 30.584 29.762 -0.130 0.000 1.776 249 H HN 0.184 nan 8.280 nan 0.000 0.533 250 L N 6.556 127.490 121.223 -0.482 0.000 2.277 250 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 250 L C -0.942 175.783 176.870 -0.243 0.000 1.028 250 L CA -0.289 54.496 54.840 -0.091 0.000 0.835 250 L CB 0.219 42.310 42.059 0.053 0.000 1.215 250 L HN 0.643 nan 8.230 nan 0.000 0.425 251 I N 6.553 127.202 120.570 0.131 0.000 2.581 251 I HA 0.200 4.369 4.170 -0.000 0.000 0.285 251 I C 1.447 177.644 176.117 0.133 0.000 1.129 251 I CA 0.904 62.340 61.300 0.226 0.000 1.397 251 I CB -0.090 38.072 38.000 0.270 0.000 1.399 251 I HN 0.942 nan 8.210 nan 0.000 0.537 252 G N 4.195 113.029 108.800 0.057 0.000 2.175 252 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 252 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 252 G C 0.322 175.278 174.900 0.093 0.000 0.982 252 G CA -0.144 44.971 45.100 0.024 0.000 0.641 252 G HN 0.987 nan 8.290 nan 0.000 0.527 253 G N -1.520 107.235 108.800 -0.076 0.000 3.211 253 G HA2 0.783 4.743 3.960 -0.000 0.000 0.262 253 G HA3 0.783 4.743 3.960 -0.000 0.000 0.262 253 G C -0.914 173.466 174.900 -0.866 0.000 1.352 253 G CA -0.320 44.547 45.100 -0.389 0.000 1.004 253 G HN 0.563 nan 8.290 nan 0.000 0.559 254 H N -2.503 116.103 119.070 -0.774 0.000 2.966 254 H HA 0.565 5.121 4.556 -0.000 0.000 0.330 254 H C 0.070 175.230 175.328 -0.280 0.000 1.292 254 H CA -0.144 55.723 56.048 -0.301 0.000 1.127 254 H CB 1.751 31.456 29.762 -0.094 0.000 1.863 254 H HN 0.781 nan 8.280 nan 0.000 0.543 255 G N 0.269 109.079 108.800 0.017 0.000 2.475 255 G HA2 0.122 4.082 3.960 -0.000 0.000 0.322 255 G HA3 0.122 4.082 3.960 -0.000 0.000 0.322 255 G C -0.183 174.581 174.900 -0.227 0.000 1.044 255 G CA -0.344 44.540 45.100 -0.359 0.000 1.047 255 G HN 0.568 nan 8.290 nan 0.000 0.436 256 D N 2.066 122.400 120.400 -0.108 0.000 2.097 256 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 256 D C -0.004 175.889 176.300 -0.679 0.000 0.989 256 D CA 1.235 55.054 54.000 -0.301 0.000 0.827 256 D CB 0.220 40.921 40.800 -0.166 0.000 0.966 256 D HN 0.569 nan 8.370 nan 0.000 0.456 257 W N -0.471 120.704 121.300 -0.209 0.000 2.900 257 W HA 0.499 5.159 4.660 -0.000 0.000 0.336 257 W C -1.205 175.017 176.519 -0.494 0.000 1.064 257 W CA -0.765 56.352 57.345 -0.380 0.000 1.237 257 W CB 1.776 31.003 29.460 -0.388 0.000 1.391 257 W HN -0.463 nan 8.180 nan 0.000 0.468 258 V N 2.760 122.450 119.914 -0.374 0.000 2.577 258 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 258 V C -0.880 175.010 176.094 -0.341 0.000 1.042 258 V CA -0.993 61.074 62.300 -0.389 0.000 0.872 258 V CB 1.679 33.158 31.823 -0.573 0.000 0.998 258 V HN 0.556 nan 8.190 nan 0.000 0.423 259 W N 4.231 125.529 121.300 -0.003 0.000 2.253 259 W HA 0.305 4.964 4.660 -0.000 0.000 0.348 259 W C 1.191 177.706 176.519 -0.007 0.000 0.920 259 W CA -0.375 56.989 57.345 0.032 0.000 1.518 259 W CB 0.950 30.465 29.460 0.092 0.000 1.446 259 W HN 0.962 nan 8.180 nan 0.000 0.361 260 E N -0.203 120.094 120.200 0.162 0.000 2.152 260 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 260 E C 1.685 178.368 176.600 0.138 0.000 0.983 260 E CA 1.721 58.233 56.400 0.185 0.000 0.818 260 E CB -0.226 29.625 29.700 0.251 0.000 0.758 260 E HN 0.184 nan 8.360 nan 0.000 0.467 261 T N -2.952 111.669 114.554 0.112 0.000 3.113 261 T HA 0.253 4.603 4.350 -0.000 0.000 0.256 261 T C 1.591 176.256 174.700 -0.058 0.000 1.131 261 T CA 0.291 62.416 62.100 0.042 0.000 1.074 261 T CB 0.149 69.046 68.868 0.049 0.000 0.944 261 T HN 0.474 nan 8.240 nan 0.000 0.516 262 G N 1.550 110.328 108.800 -0.037 0.000 2.143 262 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.248 262 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.248 262 G C -0.200 174.327 174.900 -0.622 0.000 0.991 262 G CA -0.133 44.810 45.100 -0.261 0.000 0.689 262 G HN 0.564 nan 8.290 nan 0.000 0.522 263 K N 0.057 120.230 120.400 -0.377 0.000 2.425 263 K HA 0.541 4.861 4.320 -0.000 0.000 0.259 263 K C 0.429 176.897 176.600 -0.218 0.000 0.978 263 K CA -1.191 54.836 56.287 -0.434 0.000 0.883 263 K CB 0.826 33.200 32.500 -0.209 0.000 1.110 263 K HN -0.019 nan 8.250 nan 0.000 0.436 264 F N 0.841 120.632 119.950 -0.265 0.000 2.502 264 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 264 F C 1.959 177.738 175.800 -0.035 0.000 1.111 264 F CA 0.381 58.150 58.000 -0.386 0.000 1.445 264 F CB -0.644 38.064 39.000 -0.486 0.000 1.081 264 F HN 0.624 nan 8.300 nan 0.000 0.558 265 A N -0.717 122.202 122.820 0.166 0.000 2.206 265 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 265 A C 1.008 178.694 177.584 0.169 0.000 1.158 265 A CA 0.302 52.429 52.037 0.150 0.000 0.761 265 A CB -0.628 18.433 19.000 0.103 0.000 0.801 265 A HN 0.164 nan 8.150 nan 0.000 0.473 266 N N 1.214 120.051 118.700 0.228 0.000 2.473 266 N HA 0.328 5.068 4.740 -0.000 0.000 0.291 266 N C -3.005 172.677 175.510 0.286 0.000 1.083 266 N CA -1.446 51.734 53.050 0.217 0.000 0.951 266 N CB 0.806 39.411 38.487 0.196 0.000 1.164 266 N HN 0.094 nan 8.380 nan 0.000 0.480 267 P HA 0.148 nan 4.420 nan 0.000 0.268 267 P C -2.461 174.790 177.300 -0.081 0.000 1.204 267 P CA -0.740 62.395 63.100 0.058 0.000 0.768 267 P CB -0.075 31.638 31.700 0.021 0.000 0.842 268 P HA 0.197 nan 4.420 nan 0.000 0.276 268 P C -0.403 176.808 177.300 -0.148 0.000 1.252 268 P CA -0.216 62.484 63.100 -0.666 0.000 0.802 268 P CB 0.981 31.854 31.700 -1.378 0.000 1.035 269 Q N 0.509 120.224 119.800 -0.143 0.000 2.214 269 Q HA 0.392 4.731 4.340 -0.000 0.000 0.251 269 Q C 0.284 176.210 176.000 -0.123 0.000 0.936 269 Q CA -0.617 55.156 55.803 -0.050 0.000 0.894 269 Q CB 1.584 30.286 28.738 -0.061 0.000 1.252 269 Q HN 0.469 nan 8.270 nan 0.000 0.448 270 R N 0.222 120.577 120.500 -0.243 0.000 2.854 270 R HA 0.431 4.770 4.340 -0.000 0.000 0.271 270 R C -0.794 175.285 176.300 -0.367 0.000 0.996 270 R CA -0.691 55.065 56.100 -0.575 0.000 0.961 270 R CB 1.128 30.747 30.300 -1.136 0.000 1.182 270 R HN 0.518 nan 8.270 nan 0.000 0.479 271 D N 0.220 120.391 120.400 -0.383 0.000 3.041 271 D HA -0.141 4.499 4.640 -0.000 0.000 0.220 271 D C -0.353 175.909 176.300 -0.064 0.000 1.157 271 D CA 0.865 54.717 54.000 -0.247 0.000 0.876 271 D CB -0.884 39.767 40.800 -0.248 0.000 1.107 271 D HN 0.473 nan 8.370 nan 0.000 0.422 272 L N 1.198 122.408 121.223 -0.023 0.000 2.453 272 L HA 0.034 4.373 4.340 -0.000 0.000 0.272 272 L C 2.227 179.279 176.870 0.304 0.000 1.182 272 L CA 0.327 55.250 54.840 0.139 0.000 0.858 272 L CB 0.534 42.694 42.059 0.169 0.000 1.120 272 L HN 0.138 nan 8.230 nan 0.000 0.474 273 E N 1.170 121.543 120.200 0.288 0.000 2.042 273 E HA -0.004 4.346 4.350 -0.000 0.000 0.189 273 E C -0.135 176.662 176.600 0.328 0.000 0.974 273 E CA 0.573 57.142 56.400 0.281 0.000 0.806 273 E CB 0.166 29.999 29.700 0.221 0.000 0.769 273 E HN 0.583 nan 8.360 nan 0.000 0.451 274 T N 0.731 115.455 114.554 0.284 0.000 2.916 274 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 274 T C -1.379 173.475 174.700 0.256 0.000 1.031 274 T CA -0.861 61.307 62.100 0.114 0.000 0.993 274 T CB 1.127 69.989 68.868 -0.010 0.000 1.045 274 T HN 0.400 nan 8.240 nan 0.000 0.454 275 W N 1.564 122.914 121.300 0.083 0.000 3.164 275 W HA 0.883 5.542 4.660 -0.000 0.000 0.325 275 W C -1.610 175.008 176.519 0.165 0.000 1.228 275 W CA -1.460 55.946 57.345 0.101 0.000 1.024 275 W CB 0.710 30.215 29.460 0.076 0.000 1.534 275 W HN 0.493 nan 8.180 nan 0.000 0.614 276 F N 2.506 122.576 119.950 0.201 0.000 2.579 276 F HA 0.503 5.030 4.527 -0.000 0.000 0.325 276 F C -1.160 174.689 175.800 0.082 0.000 1.162 276 F CA -1.703 56.332 58.000 0.058 0.000 0.946 276 F CB 0.934 39.964 39.000 0.051 0.000 1.211 276 F HN 0.135 nan 8.300 nan 0.000 0.447 277 I N 6.186 126.478 120.570 -0.464 0.000 2.328 277 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 277 I C 0.149 175.873 176.117 -0.655 0.000 1.012 277 I CA -0.623 60.454 61.300 -0.372 0.000 1.195 277 I CB 1.110 38.975 38.000 -0.226 0.000 1.350 277 I HN 0.538 nan 8.210 nan 0.000 0.464 278 R N 3.415 123.644 120.500 -0.452 0.000 2.537 278 R HA 0.294 4.634 4.340 -0.000 0.000 0.280 278 R C 0.885 177.075 176.300 -0.183 0.000 1.058 278 R CA -0.150 55.763 56.100 -0.313 0.000 1.057 278 R CB 0.293 30.563 30.300 -0.050 0.000 0.973 278 R HN 0.815 nan 8.270 nan 0.000 0.438 279 G N 0.770 109.487 108.800 -0.139 0.000 2.225 279 G HA2 0.296 4.256 3.960 -0.000 0.000 0.245 279 G HA3 0.296 4.256 3.960 -0.000 0.000 0.245 279 G C 0.842 175.730 174.900 -0.022 0.000 1.249 279 G CA 0.244 45.300 45.100 -0.074 0.000 0.919 279 G HN 0.835 nan 8.290 nan 0.000 0.486 280 G N 0.256 109.049 108.800 -0.012 0.000 2.140 280 G HA2 0.139 4.099 3.960 -0.000 0.000 0.211 280 G HA3 0.139 4.099 3.960 -0.000 0.000 0.211 280 G C 0.330 175.328 174.900 0.165 0.000 1.013 280 G CA 0.705 45.867 45.100 0.104 0.000 0.705 280 G HN 2.245 nan 8.290 nan 0.000 0.508 281 S N -1.623 114.096 115.700 0.031 0.000 2.625 281 S HA 0.978 5.448 4.470 -0.000 0.000 0.271 281 S C -0.451 174.116 174.600 -0.055 0.000 1.161 281 S CA 0.289 58.499 58.200 0.018 0.000 0.820 281 S CB 2.009 65.210 63.200 0.002 0.000 1.137 281 S HN 2.025 nan 8.310 nan 0.000 0.470 282 A N 0.154 122.927 122.820 -0.078 0.000 2.386 282 A HA 0.975 5.294 4.320 -0.000 0.000 0.311 282 A C 0.175 177.715 177.584 -0.074 0.000 1.068 282 A CA -0.390 51.603 52.037 -0.073 0.000 0.743 282 A CB 1.249 20.190 19.000 -0.097 0.000 1.258 282 A HN 1.704 nan 8.150 nan 0.000 0.429 283 G N -0.734 108.080 108.800 0.024 0.000 2.714 283 G HA2 0.855 4.815 3.960 -0.000 0.000 0.292 283 G HA3 0.855 4.815 3.960 -0.000 0.000 0.292 283 G C -0.788 174.200 174.900 0.146 0.000 1.308 283 G CA -0.165 44.982 45.100 0.078 0.000 0.964 283 G HN 1.850 nan 8.290 nan 0.000 0.484 284 A N -1.162 121.784 122.820 0.211 0.000 2.488 284 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 284 A C -0.488 177.243 177.584 0.244 0.000 1.044 284 A CA 0.036 52.221 52.037 0.247 0.000 0.693 284 A CB 1.521 20.692 19.000 0.286 0.000 1.272 284 A HN 2.112 nan 8.150 nan 0.000 0.402 285 A N 2.015 124.902 122.820 0.112 0.000 2.371 285 A HA 0.778 5.098 4.320 -0.000 0.000 0.311 285 A C -0.953 176.660 177.584 0.048 0.000 1.068 285 A CA -0.419 51.563 52.037 -0.092 0.000 0.744 285 A CB 0.882 19.592 19.000 -0.483 0.000 1.239 285 A HN 0.858 nan 8.150 nan 0.000 0.435 286 L N 1.971 123.246 121.223 0.087 0.000 2.309 286 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 286 L C -1.015 175.923 176.870 0.113 0.000 1.036 286 L CA -0.574 54.350 54.840 0.139 0.000 0.806 286 L CB 1.428 43.646 42.059 0.264 0.000 1.220 286 L HN 0.778 nan 8.230 nan 0.000 0.429 287 Y N 1.359 121.609 120.300 -0.084 0.000 2.433 287 Y HA 0.379 4.928 4.550 -0.000 0.000 0.337 287 Y C -0.645 175.118 175.900 -0.228 0.000 1.026 287 Y CA -0.867 57.106 58.100 -0.212 0.000 1.037 287 Y CB 2.075 40.321 38.460 -0.357 0.000 1.245 287 Y HN 0.448 nan 8.280 nan 0.000 0.443 288 T N 7.182 121.256 114.554 -0.800 0.000 2.743 288 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 288 T C -0.628 173.467 174.700 -1.008 0.000 0.972 288 T CA -0.234 61.501 62.100 -0.608 0.000 0.967 288 T CB -0.218 68.476 68.868 -0.290 0.000 0.926 288 T HN 0.347 nan 8.240 nan 0.000 0.459 289 F N 2.432 122.091 119.950 -0.486 0.000 2.484 289 F HA 0.253 4.780 4.527 -0.000 0.000 0.360 289 F C 1.611 177.316 175.800 -0.159 0.000 1.101 289 F CA 0.068 57.889 58.000 -0.298 0.000 1.251 289 F CB 0.858 39.796 39.000 -0.102 0.000 1.132 289 F HN 0.514 nan 8.300 nan 0.000 0.570 290 K N 0.596 121.071 120.400 0.126 0.000 2.464 290 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 290 K C -0.193 176.453 176.600 0.076 0.000 1.186 290 K CA 0.069 56.393 56.287 0.062 0.000 0.990 290 K CB 0.662 33.168 32.500 0.010 0.000 1.003 290 K HN 0.486 nan 8.250 nan 0.000 0.562 291 Q N 0.806 120.742 119.800 0.226 0.000 2.372 291 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 291 Q C -2.713 173.518 176.000 0.385 0.000 1.078 291 Q CA -2.141 53.748 55.803 0.144 0.000 0.806 291 Q CB 2.256 30.981 28.738 -0.021 0.000 1.332 291 Q HN -0.032 nan 8.270 nan 0.000 0.435 292 P HA 0.545 nan 4.420 nan 0.000 0.276 292 P C -0.106 177.430 177.300 0.393 0.000 1.261 292 P CA 0.173 63.484 63.100 0.350 0.000 0.800 292 P CB 1.075 32.946 31.700 0.285 0.000 1.066 293 G N -1.492 107.480 108.800 0.286 0.000 2.354 293 G HA2 0.075 4.035 3.960 -0.000 0.000 0.582 293 G HA3 0.075 4.035 3.960 -0.000 0.000 0.582 293 G C -1.613 173.397 174.900 0.184 0.000 1.316 293 G CA -0.723 44.479 45.100 0.170 0.000 0.995 293 G HN 0.386 nan 8.290 nan 0.000 0.573 294 V N 1.222 121.175 119.914 0.066 0.000 2.385 294 V HA 0.518 4.638 4.120 -0.000 0.000 0.269 294 V C -0.358 175.769 176.094 0.056 0.000 1.043 294 V CA -0.418 61.920 62.300 0.064 0.000 0.906 294 V CB 0.368 32.142 31.823 -0.081 0.000 0.995 294 V HN 0.548 nan 8.190 nan 0.000 0.467 295 Y N 2.559 122.902 120.300 0.071 0.000 2.376 295 Y HA 0.684 5.234 4.550 -0.000 0.000 0.325 295 Y C 0.577 176.578 175.900 0.168 0.000 1.199 295 Y CA -0.673 57.520 58.100 0.155 0.000 1.206 295 Y CB 1.463 40.088 38.460 0.275 0.000 1.229 295 Y HN 0.672 nan 8.280 nan 0.000 0.480 296 A N 2.533 125.559 122.820 0.345 0.000 2.305 296 A HA 0.543 4.862 4.320 -0.000 0.000 0.322 296 A C -1.939 175.883 177.584 0.398 0.000 1.187 296 A CA -0.527 51.741 52.037 0.386 0.000 0.825 296 A CB 0.207 19.390 19.000 0.305 0.000 1.164 296 A HN 0.690 nan 8.150 nan 0.000 0.498 297 Y N 3.628 124.082 120.300 0.257 0.000 2.328 297 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 297 Y C -1.049 175.018 175.900 0.279 0.000 0.960 297 Y CA -1.152 57.088 58.100 0.234 0.000 1.134 297 Y CB 1.207 39.809 38.460 0.238 0.000 1.166 297 Y HN 0.774 nan 8.280 nan 0.000 0.464 298 L N 2.837 123.902 121.223 -0.264 0.000 2.568 298 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 298 L C -1.161 175.570 176.870 -0.232 0.000 1.024 298 L CA -1.325 53.393 54.840 -0.203 0.000 0.854 298 L CB 1.089 42.951 42.059 -0.328 0.000 1.460 298 L HN 0.560 nan 8.230 nan 0.000 0.409 299 N N 0.587 119.203 118.700 -0.140 0.000 2.431 299 N HA 0.002 4.742 4.740 -0.000 0.000 0.265 299 N C 0.229 175.646 175.510 -0.155 0.000 1.184 299 N CA 0.281 53.252 53.050 -0.132 0.000 0.943 299 N CB 0.130 38.571 38.487 -0.078 0.000 1.080 299 N HN 0.776 nan 8.380 nan 0.000 0.477 300 H N 3.085 122.052 119.070 -0.171 0.000 2.607 300 H HA 0.031 4.587 4.556 -0.000 0.000 0.288 300 H C -0.238 175.035 175.328 -0.092 0.000 1.058 300 H CA 0.100 56.060 56.048 -0.147 0.000 1.178 300 H CB -0.119 29.522 29.762 -0.202 0.000 1.340 300 H HN 0.510 nan 8.280 nan 0.000 0.591 301 N N 1.480 120.191 118.700 0.019 0.000 2.415 301 N HA -0.020 4.720 4.740 -0.000 0.000 0.250 301 N C 1.153 176.632 175.510 -0.053 0.000 1.127 301 N CA -0.138 52.917 53.050 0.010 0.000 0.945 301 N CB 0.381 38.872 38.487 0.007 0.000 1.196 301 N HN 0.352 nan 8.380 nan 0.000 0.499 302 L N 3.792 124.990 121.223 -0.042 0.000 2.191 302 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 302 L C 1.970 178.887 176.870 0.080 0.000 1.103 302 L CA 0.820 55.662 54.840 0.003 0.000 0.769 302 L CB -0.147 41.933 42.059 0.036 0.000 0.908 302 L HN 0.568 nan 8.230 nan 0.000 0.438 303 I N -0.147 120.439 120.570 0.027 0.000 2.142 303 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 303 I C 2.435 178.538 176.117 -0.024 0.000 1.078 303 I CA 1.428 62.738 61.300 0.016 0.000 1.343 303 I CB -0.382 37.618 38.000 0.000 0.000 1.046 303 I HN 0.256 nan 8.210 nan 0.000 0.405 304 E N 1.056 121.223 120.200 -0.055 0.000 2.118 304 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 304 E C 2.315 178.810 176.600 -0.174 0.000 0.992 304 E CA 1.322 57.665 56.400 -0.095 0.000 0.804 304 E CB -0.190 29.463 29.700 -0.078 0.000 0.741 304 E HN 0.552 nan 8.360 nan 0.000 0.458 305 A N 0.703 123.381 122.820 -0.236 0.000 1.840 305 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 305 A C 1.802 179.093 177.584 -0.488 0.000 1.198 305 A CA 1.149 52.905 52.037 -0.467 0.000 0.608 305 A CB -0.579 18.036 19.000 -0.641 0.000 0.839 305 A HN 0.166 nan 8.150 nan 0.000 0.443 306 F N -0.402 119.462 119.950 -0.143 0.000 2.530 306 F HA 0.106 4.633 4.527 -0.000 0.000 0.292 306 F C 2.425 178.171 175.800 -0.090 0.000 1.109 306 F CA 0.884 58.819 58.000 -0.109 0.000 1.450 306 F CB 0.119 39.064 39.000 -0.092 0.000 1.114 306 F HN 0.132 nan 8.300 nan 0.000 0.560 307 E N 0.179 120.422 120.200 0.071 0.000 2.102 307 E HA 0.087 4.436 4.350 -0.000 0.000 0.190 307 E C 2.211 178.788 176.600 -0.039 0.000 0.971 307 E CA 0.910 57.319 56.400 0.014 0.000 0.821 307 E CB -0.209 29.491 29.700 0.001 0.000 0.777 307 E HN 0.357 nan 8.360 nan 0.000 0.460 308 L N -1.242 119.935 121.223 -0.076 0.000 2.513 308 L HA 0.301 4.641 4.340 -0.000 0.000 0.222 308 L C 1.329 178.141 176.870 -0.095 0.000 1.096 308 L CA 0.609 55.388 54.840 -0.102 0.000 0.857 308 L CB 0.385 42.377 42.059 -0.111 0.000 1.026 308 L HN 0.260 nan 8.230 nan 0.000 0.469 309 G N 0.063 108.769 108.800 -0.157 0.000 2.198 309 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.156 309 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.156 309 G C 0.382 175.046 174.900 -0.394 0.000 1.012 309 G CA -0.166 44.811 45.100 -0.205 0.000 0.692 309 G HN 0.282 nan 8.290 nan 0.000 0.492 310 A N 0.209 122.730 122.820 -0.499 0.000 3.091 310 A HA 0.882 5.202 4.320 -0.000 0.000 0.264 310 A C 0.676 177.502 177.584 -1.263 0.000 1.673 310 A CA 1.131 52.626 52.037 -0.904 0.000 1.362 310 A CB -0.657 18.069 19.000 -0.457 0.000 1.137 310 A HN 2.073 nan 8.150 nan 0.000 0.617 311 A N 0.014 122.099 122.820 -1.225 0.000 2.547 311 A HA 0.815 5.134 4.320 -0.000 0.000 0.297 311 A C -0.066 177.289 177.584 -0.381 0.000 1.056 311 A CA 0.077 51.670 52.037 -0.741 0.000 0.688 311 A CB 0.982 19.594 19.000 -0.645 0.000 1.282 311 A HN 1.445 nan 8.150 nan 0.000 0.400 312 G N -0.219 108.608 108.800 0.045 0.000 2.949 312 G HA2 0.701 4.661 3.960 -0.000 0.000 0.285 312 G HA3 0.701 4.661 3.960 -0.000 0.000 0.285 312 G C -1.251 173.762 174.900 0.189 0.000 1.395 312 G CA -0.555 44.601 45.100 0.092 0.000 0.901 312 G HN 0.841 nan 8.290 nan 0.000 0.519 313 H N -1.270 117.886 119.070 0.143 0.000 2.622 313 H HA 0.550 5.106 4.556 -0.000 0.000 0.363 313 H C -0.682 174.702 175.328 0.094 0.000 1.151 313 H CA -0.732 55.398 56.048 0.137 0.000 1.184 313 H CB 2.688 32.510 29.762 0.099 0.000 1.643 313 H HN 0.190 nan 8.280 nan 0.000 0.531 314 I N 2.479 123.209 120.570 0.267 0.000 2.410 314 I HA 0.200 4.370 4.170 -0.000 0.000 0.286 314 I C -0.397 175.783 176.117 0.105 0.000 1.009 314 I CA -0.789 60.573 61.300 0.103 0.000 1.111 314 I CB 1.522 39.557 38.000 0.057 0.000 1.262 314 I HN 0.281 nan 8.210 nan 0.000 0.443 315 K N 6.203 126.623 120.400 0.033 0.000 2.262 315 K HA 0.504 4.823 4.320 -0.000 0.000 0.282 315 K C -1.182 175.396 176.600 -0.037 0.000 1.066 315 K CA -0.366 55.945 56.287 0.039 0.000 0.901 315 K CB 1.478 34.003 32.500 0.042 0.000 1.089 315 K HN 0.389 nan 8.250 nan 0.000 0.476 316 V N 4.980 124.891 119.914 -0.004 0.000 2.409 316 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 316 V C -0.042 176.068 176.094 0.026 0.000 1.020 316 V CA -0.968 61.272 62.300 -0.099 0.000 0.848 316 V CB 1.685 33.356 31.823 -0.253 0.000 0.990 316 V HN 0.641 nan 8.190 nan 0.000 0.430 317 E N 2.643 122.847 120.200 0.007 0.000 2.318 317 E HA 0.812 5.162 4.350 -0.000 0.000 0.265 317 E C 0.476 177.118 176.600 0.069 0.000 1.069 317 E CA 0.083 56.512 56.400 0.048 0.000 0.893 317 E CB 2.022 31.743 29.700 0.036 0.000 1.076 317 E HN 1.028 nan 8.360 nan 0.000 0.414 318 G N -0.338 108.516 108.800 0.090 0.000 2.346 318 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.294 318 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.294 318 G C -1.257 173.720 174.900 0.128 0.000 1.294 318 G CA -0.639 44.518 45.100 0.096 0.000 0.962 318 G HN 0.348 nan 8.290 nan 0.000 0.508 319 K N 0.205 120.676 120.400 0.118 0.000 2.201 319 K HA 0.466 4.786 4.320 -0.000 0.000 0.278 319 K C 0.159 176.866 176.600 0.179 0.000 1.027 319 K CA -0.538 55.833 56.287 0.141 0.000 0.909 319 K CB 0.859 33.416 32.500 0.095 0.000 1.062 319 K HN 0.757 nan 8.250 nan 0.000 0.465 320 W N 4.491 125.824 121.300 0.055 0.000 2.223 320 W HA 0.111 4.771 4.660 -0.000 0.000 0.334 320 W C 0.025 176.578 176.519 0.056 0.000 1.334 320 W CA 0.209 57.590 57.345 0.059 0.000 1.246 320 W CB 0.474 29.961 29.460 0.045 0.000 1.184 320 W HN 0.631 nan 8.180 nan 0.000 0.563 321 N N 4.542 122.798 118.700 -0.740 0.000 2.558 321 N HA 0.026 4.766 4.740 -0.000 0.000 0.242 321 N C 0.264 175.501 175.510 -0.454 0.000 0.979 321 N CA -0.116 52.667 53.050 -0.444 0.000 0.931 321 N CB 0.580 38.871 38.487 -0.327 0.000 1.122 321 N HN 0.320 nan 8.380 nan 0.000 0.508 322 D N 1.533 121.887 120.400 -0.077 0.000 2.264 322 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 322 D C 1.020 177.346 176.300 0.043 0.000 0.966 322 D CA 0.820 54.887 54.000 0.111 0.000 0.864 322 D CB 0.309 41.220 40.800 0.185 0.000 0.933 322 D HN 0.668 nan 8.370 nan 0.000 0.499 323 D N -0.343 120.049 120.400 -0.015 0.000 2.144 323 D HA -0.064 4.575 4.640 -0.000 0.000 0.200 323 D C 2.135 178.420 176.300 -0.026 0.000 0.978 323 D CA 0.660 54.653 54.000 -0.011 0.000 0.833 323 D CB 0.040 40.829 40.800 -0.019 0.000 0.961 323 D HN 0.123 nan 8.370 nan 0.000 0.470 324 L N -0.971 120.203 121.223 -0.082 0.000 2.072 324 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 324 L C 1.130 177.981 176.870 -0.031 0.000 1.079 324 L CA 0.534 55.328 54.840 -0.078 0.000 0.752 324 L CB -0.102 41.871 42.059 -0.143 0.000 0.906 324 L HN 0.200 nan 8.230 nan 0.000 0.436 325 M N -0.520 119.063 119.600 -0.028 0.000 2.325 325 M HA 0.309 4.789 4.480 -0.000 0.000 0.285 325 M C -1.687 174.807 176.300 0.323 0.000 1.119 325 M CA -0.514 54.870 55.300 0.139 0.000 0.959 325 M CB 2.172 34.892 32.600 0.200 0.000 1.737 325 M HN -0.197 nan 8.290 nan 0.000 0.486 326 K N 3.034 123.590 120.400 0.260 0.000 2.468 326 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 326 K C -1.434 175.259 176.600 0.154 0.000 0.932 326 K CA -0.539 55.900 56.287 0.254 0.000 0.794 326 K CB 2.527 35.133 32.500 0.177 0.000 1.241 326 K HN 0.824 nan 8.250 nan 0.000 0.428 327 Q N 5.415 125.278 119.800 0.106 0.000 2.307 327 Q HA 0.087 4.426 4.340 -0.000 0.000 0.261 327 Q C 0.695 176.719 176.000 0.040 0.000 1.051 327 Q CA -0.286 55.545 55.803 0.046 0.000 0.911 327 Q CB 0.569 29.302 28.738 -0.007 0.000 1.227 327 Q HN 0.622 nan 8.270 nan 0.000 0.418 328 I N 2.473 123.066 120.570 0.040 0.000 2.277 328 I HA -0.051 4.119 4.170 -0.000 0.000 0.243 328 I C 0.444 176.573 176.117 0.019 0.000 1.094 328 I CA 1.373 62.693 61.300 0.032 0.000 1.393 328 I CB -0.311 37.709 38.000 0.033 0.000 1.078 328 I HN 0.488 nan 8.210 nan 0.000 0.417 329 K N 1.345 121.753 120.400 0.014 0.000 2.545 329 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 329 K C -0.655 175.945 176.600 -0.000 0.000 0.948 329 K CA -0.384 55.907 56.287 0.006 0.000 0.827 329 K CB 2.703 35.206 32.500 0.006 0.000 1.128 329 K HN -0.015 nan 8.250 nan 0.000 0.429 330 A N 3.931 126.746 122.820 -0.008 0.000 2.406 330 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 330 A C -1.979 175.597 177.584 -0.013 0.000 1.082 330 A CA -0.833 51.195 52.037 -0.015 0.000 0.786 330 A CB -0.653 18.333 19.000 -0.023 0.000 1.029 330 A HN 0.399 nan 8.150 nan 0.000 0.495 331 P HA 0.301 nan 4.420 nan 0.000 0.259 331 P C -0.333 176.959 177.300 -0.013 0.000 1.163 331 P CA 1.219 64.310 63.100 -0.014 0.000 0.760 331 P CB 0.350 32.039 31.700 -0.018 0.000 0.762 332 A N 4.276 127.090 122.820 -0.010 0.000 2.610 332 A HA 0.666 4.985 4.320 -0.000 0.000 0.291 332 A C -2.737 174.843 177.584 -0.008 0.000 1.086 332 A CA -1.215 50.817 52.037 -0.009 0.000 0.677 332 A CB -0.266 18.730 19.000 -0.007 0.000 1.278 332 A HN 0.346 nan 8.150 nan 0.000 0.414 333 P HA 0.315 nan 4.420 nan 0.000 0.265 333 P C -0.466 176.831 177.300 -0.005 0.000 1.187 333 P CA 0.141 63.237 63.100 -0.006 0.000 0.766 333 P CB 0.049 31.745 31.700 -0.006 0.000 0.820 334 I N 4.428 124.995 120.570 -0.005 0.000 2.741 334 I HA -0.015 4.155 4.170 -0.000 0.000 0.288 334 I C -1.420 174.696 176.117 -0.003 0.000 1.192 334 I CA -1.214 60.083 61.300 -0.004 0.000 1.426 334 I CB -0.514 37.483 38.000 -0.004 0.000 1.367 334 I HN 0.326 nan 8.210 nan 0.000 0.563 335 P HA 0.107 nan 4.420 nan 0.000 0.268 335 P C -0.249 177.050 177.300 -0.002 0.000 1.208 335 P CA -0.308 62.791 63.100 -0.002 0.000 0.777 335 P CB 0.425 32.125 31.700 -0.001 0.000 0.875 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535