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 3fh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.421 32.600 -0.299 0.000 1.302 2 P HA 0.602 nan 4.420 nan 0.000 0.276 2 P C -2.691 174.670 177.300 0.101 0.000 1.244 2 P CA -0.741 62.344 63.100 -0.025 0.000 0.801 2 P CB -0.470 31.208 31.700 -0.036 0.000 1.006 3 P HA 0.200 nan 4.420 nan 0.000 0.272 3 P C -0.097 177.282 177.300 0.132 0.000 1.230 3 P CA -0.102 63.060 63.100 0.104 0.000 0.788 3 P CB 0.634 32.366 31.700 0.054 0.000 0.949 4 I N 1.985 122.623 120.570 0.112 0.000 2.421 4 I HA 0.023 4.191 4.170 -0.004 0.000 0.291 4 I C 1.427 177.585 176.117 0.069 0.000 1.089 4 I CA 0.426 61.786 61.300 0.100 0.000 1.354 4 I CB 0.088 38.087 38.000 -0.001 0.000 1.413 4 I HN 0.483 nan 8.210 nan 0.000 0.513 5 T N 0.792 115.398 114.554 0.087 0.000 3.016 5 T HA 0.114 4.462 4.350 -0.004 0.000 0.271 5 T C 0.866 175.594 174.700 0.047 0.000 0.968 5 T CA -0.269 61.862 62.100 0.052 0.000 0.891 5 T CB 0.353 69.242 68.868 0.034 0.000 1.149 5 T HN 0.414 nan 8.240 nan 0.000 0.524 6 Q N 1.173 121.017 119.800 0.074 0.000 2.237 6 Q HA 0.338 4.676 4.340 -0.004 0.000 0.252 6 Q C 0.968 176.978 176.000 0.017 0.000 0.877 6 Q CA -0.031 55.775 55.803 0.005 0.000 1.011 6 Q CB 0.776 29.480 28.738 -0.056 0.000 1.118 6 Q HN 0.549 nan 8.270 nan 0.000 0.458 7 Q N 0.966 120.834 119.800 0.114 0.000 2.077 7 Q HA -0.170 4.168 4.340 -0.004 0.000 0.206 7 Q C 2.054 178.084 176.000 0.050 0.000 0.989 7 Q CA 2.226 58.146 55.803 0.194 0.000 0.853 7 Q CB -0.309 28.506 28.738 0.129 0.000 0.907 7 Q HN 0.507 nan 8.270 nan 0.000 0.418 8 A N -0.134 122.675 122.820 -0.018 0.000 1.902 8 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 8 A C 2.237 179.727 177.584 -0.155 0.000 1.181 8 A CA 2.009 54.012 52.037 -0.056 0.000 0.623 8 A CB -0.925 18.047 19.000 -0.046 0.000 0.818 8 A HN 0.402 nan 8.150 nan 0.000 0.443 9 T N -0.498 113.888 114.554 -0.281 0.000 2.732 9 T HA -0.072 4.275 4.350 -0.004 0.000 0.261 9 T C 1.924 176.215 174.700 -0.682 0.000 1.040 9 T CA 1.452 63.179 62.100 -0.621 0.000 1.145 9 T CB -0.470 67.938 68.868 -0.766 0.000 0.866 9 T HN 0.145 nan 8.240 nan 0.000 0.427 10 V N 2.602 122.218 119.914 -0.495 0.000 2.287 10 V HA -0.213 3.905 4.120 -0.004 0.000 0.248 10 V C 3.028 178.933 176.094 -0.315 0.000 1.053 10 V CA 2.286 64.273 62.300 -0.521 0.000 1.027 10 V CB -1.515 29.727 31.823 -0.968 0.000 0.646 10 V HN 0.738 nan 8.190 nan 0.000 0.447 11 T N -1.267 113.187 114.554 -0.165 0.000 2.915 11 T HA -0.039 4.309 4.350 -0.004 0.000 0.269 11 T C 1.837 176.538 174.700 0.002 0.000 1.071 11 T CA 1.289 63.374 62.100 -0.025 0.000 1.132 11 T CB -0.323 68.576 68.868 0.053 0.000 0.878 11 T HN 0.472 nan 8.240 nan 0.000 0.479 12 A N 0.324 123.134 122.820 -0.017 0.000 1.968 12 A HA 0.159 4.476 4.320 -0.004 0.000 0.217 12 A C 1.964 179.726 177.584 0.298 0.000 1.169 12 A CA 0.740 52.843 52.037 0.110 0.000 0.638 12 A CB -0.784 18.279 19.000 0.106 0.000 0.812 12 A HN 0.662 nan 8.150 nan 0.000 0.446 13 W N -1.452 119.802 121.300 -0.077 0.000 2.762 13 W HA 0.283 4.940 4.660 -0.005 0.000 0.265 13 W C 1.616 178.079 176.519 -0.093 0.000 1.263 13 W CA -0.419 56.872 57.345 -0.089 0.000 1.411 13 W CB -1.041 28.345 29.460 -0.123 0.000 1.065 13 W HN 0.245 nan 8.180 nan 0.000 0.609 14 L N 1.296 122.581 121.223 0.104 0.000 2.043 14 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 14 L C -0.540 176.350 176.870 0.034 0.000 1.075 14 L CA 2.151 57.007 54.840 0.026 0.000 0.752 14 L CB -1.847 40.190 42.059 -0.037 0.000 0.891 14 L HN -0.206 nan 8.230 nan 0.000 0.432 15 P HA -0.161 nan 4.420 nan 0.000 0.225 15 P C 1.162 178.475 177.300 0.023 0.000 1.148 15 P CA 1.078 64.198 63.100 0.033 0.000 0.779 15 P CB -0.055 31.668 31.700 0.039 0.000 0.780 16 Q N -1.073 118.740 119.800 0.021 0.000 2.378 16 Q HA 0.027 4.364 4.340 -0.004 0.000 0.205 16 Q C 0.338 176.329 176.000 -0.015 0.000 0.954 16 Q CA 0.171 55.968 55.803 -0.011 0.000 0.901 16 Q CB -0.132 28.575 28.738 -0.051 0.000 0.981 16 Q HN 0.104 nan 8.270 nan 0.000 0.483 17 V N 2.591 122.505 119.914 -0.001 0.000 2.540 17 V HA -0.059 4.059 4.120 -0.004 0.000 0.297 17 V C -0.036 176.063 176.094 0.008 0.000 1.024 17 V CA 0.460 62.761 62.300 0.002 0.000 1.105 17 V CB 0.616 32.446 31.823 0.012 0.000 0.938 17 V HN 0.133 nan 8.190 nan 0.000 0.482 18 D N 3.765 124.170 120.400 0.009 0.000 2.471 18 D HA 0.527 5.164 4.640 -0.004 0.000 0.245 18 D C 0.670 176.986 176.300 0.026 0.000 1.116 18 D CA -0.069 53.940 54.000 0.014 0.000 0.853 18 D CB 1.928 42.731 40.800 0.006 0.000 1.123 18 D HN 0.493 nan 8.370 nan 0.000 0.540 19 A N 2.933 125.771 122.820 0.030 0.000 1.978 19 A HA -0.168 4.149 4.320 -0.004 0.000 0.220 19 A C 2.099 179.708 177.584 0.041 0.000 1.170 19 A CA 1.883 53.944 52.037 0.040 0.000 0.636 19 A CB -0.245 18.779 19.000 0.039 0.000 0.810 19 A HN 0.513 nan 8.150 nan 0.000 0.448 20 S N -1.028 114.691 115.700 0.033 0.000 2.368 20 S HA -0.186 4.282 4.470 -0.004 0.000 0.225 20 S C 2.187 176.812 174.600 0.043 0.000 1.030 20 S CA 1.497 59.718 58.200 0.034 0.000 0.999 20 S CB -0.349 62.866 63.200 0.026 0.000 0.844 20 S HN 0.629 nan 8.310 nan 0.000 0.459 21 Q N 0.581 120.405 119.800 0.041 0.000 2.084 21 Q HA -0.058 4.279 4.340 -0.004 0.000 0.202 21 Q C 2.264 178.308 176.000 0.073 0.000 0.978 21 Q CA 1.350 57.184 55.803 0.052 0.000 0.844 21 Q CB -0.525 28.235 28.738 0.036 0.000 0.898 21 Q HN 0.615 nan 8.270 nan 0.000 0.426 22 I N 1.075 121.686 120.570 0.068 0.000 2.099 22 I HA -0.286 3.882 4.170 -0.004 0.000 0.239 22 I C 2.577 178.743 176.117 0.082 0.000 1.066 22 I CA 1.870 63.218 61.300 0.081 0.000 1.324 22 I CB -0.787 37.256 38.000 0.073 0.000 1.037 22 I HN 0.283 nan 8.210 nan 0.000 0.401 23 T N -1.167 113.427 114.554 0.067 0.000 2.915 23 T HA -0.062 4.285 4.350 -0.004 0.000 0.269 23 T C 1.992 176.728 174.700 0.060 0.000 1.071 23 T CA 0.970 63.105 62.100 0.059 0.000 1.132 23 T CB -1.133 67.763 68.868 0.047 0.000 0.878 23 T HN 0.458 nan 8.240 nan 0.000 0.479 24 G N 1.607 110.448 108.800 0.069 0.000 2.446 24 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.217 24 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.217 24 G C 1.701 176.673 174.900 0.119 0.000 1.168 24 G CA 1.459 46.609 45.100 0.083 0.000 0.771 24 G HN 0.536 nan 8.290 nan 0.000 0.551 25 T N 1.275 115.921 114.554 0.154 0.000 2.777 25 T HA -0.000 4.347 4.350 -0.004 0.000 0.266 25 T C 2.413 177.195 174.700 0.137 0.000 1.040 25 T CA 0.933 63.170 62.100 0.229 0.000 1.141 25 T CB -0.133 68.894 68.868 0.265 0.000 0.868 25 T HN 0.261 nan 8.240 nan 0.000 0.444 26 I N 2.096 122.721 120.570 0.093 0.000 2.163 26 I HA -0.219 3.949 4.170 -0.004 0.000 0.243 26 I C 2.863 178.987 176.117 0.012 0.000 1.085 26 I CA 1.530 62.861 61.300 0.052 0.000 1.347 26 I CB -0.579 37.450 38.000 0.048 0.000 1.044 26 I HN 0.328 nan 8.210 nan 0.000 0.408 27 S N 0.009 115.715 115.700 0.009 0.000 2.382 27 S HA -0.155 4.313 4.470 -0.004 0.000 0.228 27 S C 2.088 176.637 174.600 -0.085 0.000 1.027 27 S CA 1.473 59.659 58.200 -0.024 0.000 0.991 27 S CB -0.608 62.586 63.200 -0.009 0.000 0.823 27 S HN 0.339 nan 8.310 nan 0.000 0.469 28 S N 2.328 117.964 115.700 -0.106 0.000 2.356 28 S HA 0.095 4.563 4.470 -0.004 0.000 0.223 28 S C 1.845 176.190 174.600 -0.425 0.000 1.032 28 S CA 1.371 59.398 58.200 -0.289 0.000 1.005 28 S CB -0.619 62.421 63.200 -0.267 0.000 0.867 28 S HN 0.435 nan 8.310 nan 0.000 0.449 29 L N 1.473 122.543 121.223 -0.255 0.000 2.046 29 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 29 L C 2.683 179.578 176.870 0.042 0.000 1.077 29 L CA 1.569 56.368 54.840 -0.069 0.000 0.747 29 L CB -0.666 41.389 42.059 -0.006 0.000 0.896 29 L HN 0.506 nan 8.230 nan 0.000 0.432 30 E N -0.083 120.101 120.200 -0.026 0.000 2.418 30 E HA -0.160 4.188 4.350 -0.004 0.000 0.197 30 E C 1.944 178.514 176.600 -0.049 0.000 1.026 30 E CA 1.043 57.437 56.400 -0.011 0.000 0.862 30 E CB -0.118 29.574 29.700 -0.012 0.000 0.799 30 E HN 0.479 nan 8.360 nan 0.000 0.518 31 S N 0.189 115.799 115.700 -0.150 0.000 2.461 31 S HA -0.031 4.436 4.470 -0.004 0.000 0.228 31 S C 0.460 174.898 174.600 -0.270 0.000 1.005 31 S CA -0.343 57.719 58.200 -0.230 0.000 0.942 31 S CB -0.631 62.375 63.200 -0.323 0.000 0.776 31 S HN 0.186 nan 8.310 nan 0.000 0.514 32 F N 3.275 123.126 119.950 -0.164 0.000 2.578 32 F HA 0.188 4.712 4.527 -0.004 0.000 0.376 32 F C 2.078 177.833 175.800 -0.074 0.000 1.085 32 F CA 0.220 58.148 58.000 -0.120 0.000 1.260 32 F CB 0.006 38.931 39.000 -0.124 0.000 1.095 32 F HN 0.013 nan 8.300 nan 0.000 0.573 33 T N 1.694 116.315 114.554 0.112 0.000 2.624 33 T HA -0.222 4.125 4.350 -0.004 0.000 0.268 33 T C 0.369 175.105 174.700 0.060 0.000 1.041 33 T CA 2.079 64.212 62.100 0.055 0.000 1.159 33 T CB -0.514 68.379 68.868 0.041 0.000 0.863 33 T HN 0.758 nan 8.240 nan 0.000 0.434 34 N N -0.696 118.058 118.700 0.090 0.000 2.853 34 N HA 0.428 5.166 4.740 -0.004 0.000 0.258 34 N C -1.003 174.556 175.510 0.082 0.000 1.444 34 N CA -1.101 51.993 53.050 0.073 0.000 0.837 34 N CB 1.145 39.655 38.487 0.039 0.000 1.489 34 N HN -0.080 nan 8.380 nan 0.000 0.529 35 R N -0.570 119.971 120.500 0.068 0.000 2.748 35 R HA 0.285 4.622 4.340 -0.004 0.000 0.395 35 R C -0.843 175.514 176.300 0.096 0.000 1.128 35 R CA -0.532 55.571 56.100 0.005 0.000 1.042 35 R CB -0.138 30.117 30.300 -0.074 0.000 1.392 35 R HN 0.371 nan 8.270 nan 0.000 0.582 36 F N 1.770 121.708 119.950 -0.020 0.000 2.518 36 F HA -0.088 4.436 4.527 -0.004 0.000 0.359 36 F C 1.505 177.343 175.800 0.063 0.000 1.118 36 F CA -0.841 57.173 58.000 0.024 0.000 1.287 36 F CB 0.508 39.510 39.000 0.004 0.000 1.132 36 F HN 0.214 nan 8.300 nan 0.000 0.587 37 Y N 1.191 121.067 120.300 -0.707 0.000 2.315 37 Y HA -0.094 4.454 4.550 -0.004 0.000 0.288 37 Y C 1.652 177.383 175.900 -0.282 0.000 1.154 37 Y CA 1.501 59.289 58.100 -0.519 0.000 1.229 37 Y CB -2.041 35.925 38.460 -0.824 0.000 0.980 37 Y HN 0.487 nan 8.280 nan 0.000 0.540 38 T N -2.123 111.991 114.554 -0.733 0.000 3.092 38 T HA 0.236 4.583 4.350 -0.004 0.000 0.258 38 T C 0.575 175.209 174.700 -0.110 0.000 1.031 38 T CA 0.110 61.918 62.100 -0.487 0.000 0.925 38 T CB -0.835 67.650 68.868 -0.638 0.000 1.036 38 T HN 0.498 nan 8.240 nan 0.000 0.544 39 T N -0.698 113.859 114.554 0.006 0.000 2.944 39 T HA 0.419 4.767 4.350 -0.004 0.000 0.284 39 T C 1.645 176.361 174.700 0.028 0.000 1.010 39 T CA 0.071 62.203 62.100 0.054 0.000 1.025 39 T CB 1.571 70.507 68.868 0.113 0.000 1.079 39 T HN 0.164 nan 8.240 nan 0.000 0.516 40 T N -0.771 113.803 114.554 0.034 0.000 2.821 40 T HA -0.150 4.198 4.350 -0.004 0.000 0.267 40 T C 2.192 176.920 174.700 0.045 0.000 1.046 40 T CA 1.488 63.609 62.100 0.035 0.000 1.139 40 T CB -1.095 67.797 68.868 0.041 0.000 0.871 40 T HN 0.779 nan 8.240 nan 0.000 0.454 41 S N 1.515 117.254 115.700 0.065 0.000 2.402 41 S HA 0.123 4.591 4.470 -0.004 0.000 0.229 41 S C 2.420 176.981 174.600 -0.065 0.000 1.021 41 S CA 0.786 59.041 58.200 0.092 0.000 0.974 41 S CB -1.339 61.963 63.200 0.169 0.000 0.800 41 S HN 0.663 nan 8.310 nan 0.000 0.484 42 G N 1.602 110.385 108.800 -0.029 0.000 2.418 42 G HA2 0.036 3.994 3.960 -0.004 0.000 0.217 42 G HA3 0.036 3.994 3.960 -0.004 0.000 0.217 42 G C 1.636 176.485 174.900 -0.084 0.000 1.158 42 G CA 0.846 45.908 45.100 -0.062 0.000 0.771 42 G HN 0.770 nan 8.290 nan 0.000 0.545 43 A N -0.296 122.501 122.820 -0.038 0.000 1.897 43 A HA 0.013 4.331 4.320 -0.004 0.000 0.215 43 A C 2.375 179.935 177.584 -0.040 0.000 1.181 43 A CA 1.698 53.725 52.037 -0.016 0.000 0.620 43 A CB -0.335 18.671 19.000 0.011 0.000 0.821 43 A HN 0.272 nan 8.150 nan 0.000 0.443 44 Q N -0.320 119.457 119.800 -0.038 0.000 2.170 44 Q HA -0.116 4.222 4.340 -0.004 0.000 0.203 44 Q C 2.348 178.268 176.000 -0.133 0.000 0.976 44 Q CA 1.530 57.339 55.803 0.011 0.000 0.858 44 Q CB -0.674 28.164 28.738 0.168 0.000 0.907 44 Q HN 0.658 nan 8.270 nan 0.000 0.433 45 A N 0.093 122.577 122.820 -0.560 0.000 1.930 45 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 45 A C 2.372 179.813 177.584 -0.237 0.000 1.175 45 A CA 1.791 53.315 52.037 -0.854 0.000 0.627 45 A CB -0.621 17.746 19.000 -1.055 0.000 0.815 45 A HN 0.355 nan 8.150 nan 0.000 0.443 46 S N -0.182 115.423 115.700 -0.158 0.000 2.359 46 S HA -0.207 4.260 4.470 -0.004 0.000 0.224 46 S C 1.719 176.288 174.600 -0.051 0.000 1.035 46 S CA 1.804 59.952 58.200 -0.086 0.000 1.018 46 S CB -0.524 62.654 63.200 -0.037 0.000 0.876 46 S HN 0.566 nan 8.310 nan 0.000 0.448 47 D N -0.189 120.210 120.400 -0.001 0.000 2.149 47 D HA -0.116 4.521 4.640 -0.004 0.000 0.198 47 D C 1.350 177.688 176.300 0.062 0.000 0.990 47 D CA 1.013 55.031 54.000 0.031 0.000 0.839 47 D CB -0.463 40.377 40.800 0.067 0.000 0.948 47 D HN 0.664 nan 8.370 nan 0.000 0.460 48 W N 1.262 122.539 121.300 -0.038 0.000 2.355 48 W HA -0.088 4.569 4.660 -0.004 0.000 0.309 48 W C 2.122 178.602 176.519 -0.066 0.000 1.206 48 W CA 1.093 58.456 57.345 0.031 0.000 1.284 48 W CB -0.339 29.259 29.460 0.230 0.000 1.145 48 W HN -0.122 nan 8.180 nan 0.000 0.502 49 I N 0.612 121.176 120.570 -0.011 0.000 2.226 49 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 49 I C 2.629 178.403 176.117 -0.572 0.000 1.100 49 I CA 1.394 62.445 61.300 -0.415 0.000 1.374 49 I CB -1.096 36.608 38.000 -0.494 0.000 1.057 49 I HN 0.081 nan 8.210 nan 0.000 0.413 50 A N -0.118 122.504 122.820 -0.330 0.000 1.883 50 A HA -0.278 4.039 4.320 -0.004 0.000 0.217 50 A C 2.509 180.018 177.584 -0.125 0.000 1.186 50 A CA 2.437 54.368 52.037 -0.176 0.000 0.624 50 A CB -0.920 18.030 19.000 -0.083 0.000 0.822 50 A HN 0.409 nan 8.150 nan 0.000 0.444 51 S N -0.967 114.624 115.700 -0.183 0.000 2.368 51 S HA -0.186 4.282 4.470 -0.004 0.000 0.224 51 S C 2.018 176.479 174.600 -0.232 0.000 1.029 51 S CA 1.759 59.852 58.200 -0.178 0.000 0.988 51 S CB -0.317 62.772 63.200 -0.185 0.000 0.838 51 S HN 0.575 nan 8.310 nan 0.000 0.462 52 E N 0.236 120.181 120.200 -0.426 0.000 2.058 52 E HA -0.123 4.224 4.350 -0.004 0.000 0.194 52 E C 1.594 178.193 176.600 -0.003 0.000 0.997 52 E CA 1.724 57.904 56.400 -0.367 0.000 0.801 52 E CB -0.344 28.946 29.700 -0.683 0.000 0.746 52 E HN 0.667 nan 8.360 nan 0.000 0.450 53 W N 0.571 121.749 121.300 -0.204 0.000 2.388 53 W HA -0.019 4.638 4.660 -0.005 0.000 0.294 53 W C 2.410 178.860 176.519 -0.114 0.000 1.212 53 W CA 0.916 58.175 57.345 -0.143 0.000 1.271 53 W CB -1.228 28.173 29.460 -0.098 0.000 1.126 53 W HN 0.253 nan 8.180 nan 0.000 0.535 54 Q N 0.758 120.632 119.800 0.123 0.000 2.096 54 Q HA -0.144 4.194 4.340 -0.004 0.000 0.204 54 Q C 2.242 178.247 176.000 0.009 0.000 0.982 54 Q CA 2.713 58.547 55.803 0.052 0.000 0.850 54 Q CB -0.771 27.981 28.738 0.024 0.000 0.901 54 Q HN 0.097 nan 8.270 nan 0.000 0.422 55 A N -0.231 122.579 122.820 -0.016 0.000 1.933 55 A HA -0.129 4.188 4.320 -0.004 0.000 0.218 55 A C 1.889 179.452 177.584 -0.035 0.000 1.175 55 A CA 1.404 53.421 52.037 -0.033 0.000 0.628 55 A CB -0.618 18.349 19.000 -0.055 0.000 0.814 55 A HN 0.427 nan 8.150 nan 0.000 0.444 56 L N 0.539 121.740 121.223 -0.037 0.000 2.093 56 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 56 L C 2.929 179.749 176.870 -0.082 0.000 1.085 56 L CA 2.342 57.138 54.840 -0.074 0.000 0.755 56 L CB -1.034 40.956 42.059 -0.114 0.000 0.904 56 L HN 0.605 nan 8.230 nan 0.000 0.435 57 S N -0.882 114.783 115.700 -0.058 0.000 2.481 57 S HA -0.063 4.404 4.470 -0.004 0.000 0.231 57 S C 2.130 176.714 174.600 -0.026 0.000 0.996 57 S CA 0.681 58.855 58.200 -0.045 0.000 0.942 57 S CB -0.347 62.849 63.200 -0.006 0.000 0.768 57 S HN 0.299 nan 8.310 nan 0.000 0.520 58 A N 2.163 124.969 122.820 -0.023 0.000 1.933 58 A HA -0.023 4.294 4.320 -0.004 0.000 0.218 58 A C 2.289 179.858 177.584 -0.024 0.000 1.175 58 A CA 1.719 53.745 52.037 -0.018 0.000 0.628 58 A CB -1.169 17.820 19.000 -0.018 0.000 0.814 58 A HN 0.964 nan 8.150 nan 0.000 0.444 59 S N -1.567 114.112 115.700 -0.037 0.000 2.840 59 S HA 0.443 4.910 4.470 -0.004 0.000 0.235 59 S C -0.137 174.441 174.600 -0.038 0.000 0.968 59 S CA -0.172 58.004 58.200 -0.040 0.000 1.026 59 S CB -0.544 62.623 63.200 -0.054 0.000 0.788 59 S HN 0.211 nan 8.310 nan 0.000 0.487 60 L N 2.041 123.248 121.223 -0.027 0.000 2.455 60 L HA 0.678 5.016 4.340 -0.004 0.000 0.264 60 L C -2.694 174.170 176.870 -0.009 0.000 0.968 60 L CA -1.911 52.919 54.840 -0.017 0.000 0.827 60 L CB 2.128 44.178 42.059 -0.016 0.000 1.317 60 L HN -0.011 nan 8.230 nan 0.000 0.407 61 P HA 0.402 nan 4.420 nan 0.000 0.288 61 P C -0.799 176.496 177.300 -0.008 0.000 1.267 61 P CA -0.112 62.982 63.100 -0.010 0.000 0.815 61 P CB 0.824 32.514 31.700 -0.016 0.000 0.989 62 N N -1.461 117.238 118.700 -0.001 0.000 2.747 62 N HA -0.163 4.575 4.740 -0.004 0.000 0.249 62 N C -0.241 175.286 175.510 0.029 0.000 1.107 62 N CA 1.231 54.284 53.050 0.006 0.000 0.707 62 N CB -2.155 36.322 38.487 -0.016 0.000 1.054 62 N HN 0.692 nan 8.380 nan 0.000 0.555 63 A N 0.091 122.934 122.820 0.038 0.000 2.324 63 A HA 0.768 5.085 4.320 -0.004 0.000 0.330 63 A C 0.499 178.129 177.584 0.078 0.000 1.165 63 A CA 0.117 52.195 52.037 0.068 0.000 0.813 63 A CB 1.207 20.237 19.000 0.049 0.000 1.197 63 A HN 0.499 nan 8.150 nan 0.000 0.484 64 S N 0.542 116.311 115.700 0.116 0.000 2.548 64 S HA 0.750 5.217 4.470 -0.004 0.000 0.286 64 S C -1.027 173.661 174.600 0.147 0.000 1.098 64 S CA -0.645 57.623 58.200 0.114 0.000 0.930 64 S CB 1.560 64.827 63.200 0.110 0.000 1.070 64 S HN 0.859 nan 8.310 nan 0.000 0.480 65 V N 2.401 122.394 119.914 0.132 0.000 2.487 65 V HA 0.606 4.723 4.120 -0.004 0.000 0.298 65 V C -0.417 175.751 176.094 0.124 0.000 1.028 65 V CA -0.523 61.876 62.300 0.166 0.000 0.860 65 V CB 1.475 33.398 31.823 0.166 0.000 0.991 65 V HN 0.965 nan 8.190 nan 0.000 0.427 66 K N 3.336 123.818 120.400 0.136 0.000 2.443 66 K HA 0.680 4.997 4.320 -0.004 0.000 0.251 66 K C -1.207 175.439 176.600 0.077 0.000 0.972 66 K CA -0.881 55.461 56.287 0.090 0.000 0.833 66 K CB 2.828 35.380 32.500 0.087 0.000 1.317 66 K HN 0.588 nan 8.250 nan 0.000 0.441 67 Q N 1.271 121.093 119.800 0.037 0.000 2.331 67 Q HA 0.366 4.704 4.340 -0.004 0.000 0.267 67 Q C -1.119 174.870 176.000 -0.019 0.000 1.006 67 Q CA -0.822 54.990 55.803 0.015 0.000 0.818 67 Q CB 2.285 31.022 28.738 -0.001 0.000 1.276 67 Q HN 0.244 nan 8.270 nan 0.000 0.450 68 V N 2.410 122.300 119.914 -0.040 0.000 2.432 68 V HA 0.210 4.328 4.120 -0.004 0.000 0.275 68 V C 0.073 175.950 176.094 -0.361 0.000 1.043 68 V CA -0.341 61.863 62.300 -0.159 0.000 0.925 68 V CB 1.445 33.191 31.823 -0.130 0.000 0.985 68 V HN 0.751 nan 8.190 nan 0.000 0.466 69 S N 4.654 120.159 115.700 -0.324 0.000 2.580 69 S HA 0.428 4.896 4.470 -0.004 0.000 0.274 69 S C -0.308 173.951 174.600 -0.567 0.000 1.329 69 S CA -0.423 57.572 58.200 -0.342 0.000 1.036 69 S CB 0.175 63.265 63.200 -0.184 0.000 0.919 69 S HN 0.746 nan 8.310 nan 0.000 0.515 70 H N 0.351 119.281 119.070 -0.233 0.000 2.747 70 H HA 0.367 4.921 4.556 -0.004 0.000 0.371 70 H C -0.522 174.531 175.328 -0.457 0.000 1.161 70 H CA -0.639 55.194 56.048 -0.359 0.000 1.167 70 H CB 1.535 30.962 29.762 -0.558 0.000 1.732 70 H HN 0.441 nan 8.280 nan 0.000 0.544 71 S N 0.248 115.834 115.700 -0.190 0.000 2.528 71 S HA 0.363 4.831 4.470 -0.004 0.000 0.277 71 S C 1.237 175.732 174.600 -0.177 0.000 1.297 71 S CA 0.574 58.683 58.200 -0.153 0.000 1.052 71 S CB 0.902 64.069 63.200 -0.055 0.000 0.917 71 S HN 0.971 nan 8.310 nan 0.000 0.492 72 G N 1.830 110.566 108.800 -0.108 0.000 2.213 72 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.236 72 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.236 72 G C -0.287 174.682 174.900 0.116 0.000 0.991 72 G CA 0.370 45.492 45.100 0.037 0.000 0.629 72 G HN 0.990 nan 8.290 nan 0.000 0.517 73 Y N -2.452 117.854 120.300 0.009 0.000 2.638 73 Y HA 0.771 5.319 4.550 -0.004 0.000 0.335 73 Y C 0.333 176.221 175.900 -0.021 0.000 1.155 73 Y CA -1.060 56.999 58.100 -0.069 0.000 1.046 73 Y CB 0.219 38.608 38.460 -0.118 0.000 1.303 73 Y HN -0.179 nan 8.280 nan 0.000 0.460 74 N N -0.097 118.666 118.700 0.104 0.000 2.415 74 N HA -0.051 4.687 4.740 -0.004 0.000 0.176 74 N C -0.104 175.472 175.510 0.109 0.000 1.042 74 N CA 0.474 53.553 53.050 0.048 0.000 0.902 74 N CB 0.182 38.680 38.487 0.018 0.000 0.986 74 N HN 0.790 nan 8.380 nan 0.000 0.447 75 Q N 1.478 121.432 119.800 0.256 0.000 2.289 75 Q HA 0.070 4.407 4.340 -0.004 0.000 0.273 75 Q C -0.804 175.384 176.000 0.314 0.000 1.029 75 Q CA 0.358 56.306 55.803 0.241 0.000 0.896 75 Q CB 0.481 29.350 28.738 0.218 0.000 1.182 75 Q HN 0.010 nan 8.270 nan 0.000 0.385 76 K N 1.922 122.432 120.400 0.183 0.000 2.138 76 K HA 0.347 4.664 4.320 -0.004 0.000 0.263 76 K C -0.714 176.002 176.600 0.192 0.000 0.965 76 K CA -0.578 55.807 56.287 0.163 0.000 0.868 76 K CB 1.773 34.294 32.500 0.035 0.000 1.083 76 K HN 0.485 nan 8.250 nan 0.000 0.443 77 S N 1.271 117.144 115.700 0.287 0.000 2.565 77 S HA 0.187 4.654 4.470 -0.004 0.000 0.276 77 S C -0.207 174.457 174.600 0.106 0.000 1.326 77 S CA -0.816 57.536 58.200 0.252 0.000 1.045 77 S CB 0.783 64.245 63.200 0.436 0.000 0.918 77 S HN 0.251 nan 8.310 nan 0.000 0.505 78 V N 3.913 123.847 119.914 0.033 0.000 2.427 78 V HA 0.465 4.582 4.120 -0.004 0.000 0.286 78 V C -0.312 175.889 176.094 0.178 0.000 1.034 78 V CA -0.559 61.749 62.300 0.014 0.000 0.893 78 V CB 1.444 33.124 31.823 -0.238 0.000 0.982 78 V HN 0.642 nan 8.190 nan 0.000 0.452 79 V N 5.956 126.023 119.914 0.255 0.000 2.443 79 V HA 0.466 4.584 4.120 -0.004 0.000 0.293 79 V C -0.223 176.099 176.094 0.380 0.000 1.021 79 V CA -0.409 62.091 62.300 0.333 0.000 0.848 79 V CB 1.678 33.646 31.823 0.241 0.000 0.998 79 V HN 0.928 nan 8.190 nan 0.000 0.424 80 M N 5.314 125.195 119.600 0.468 0.000 2.238 80 M HA 0.667 5.145 4.480 -0.004 0.000 0.350 80 M C -0.141 176.405 176.300 0.410 0.000 1.138 80 M CA -0.057 55.464 55.300 0.368 0.000 1.040 80 M CB 1.698 34.429 32.600 0.218 0.000 1.639 80 M HN 0.826 nan 8.290 nan 0.000 0.451 81 T N 3.174 117.937 114.554 0.348 0.000 2.863 81 T HA 0.691 5.039 4.350 -0.004 0.000 0.285 81 T C -0.578 174.303 174.700 0.302 0.000 1.009 81 T CA -0.776 61.563 62.100 0.399 0.000 0.989 81 T CB 1.197 70.355 68.868 0.484 0.000 1.004 81 T HN 0.659 nan 8.240 nan 0.000 0.455 82 I N 3.369 124.094 120.570 0.258 0.000 2.411 82 I HA 0.297 4.465 4.170 -0.004 0.000 0.284 82 I C 0.570 176.657 176.117 -0.049 0.000 1.012 82 I CA -0.910 60.459 61.300 0.116 0.000 1.119 82 I CB 1.975 40.065 38.000 0.150 0.000 1.261 82 I HN 0.844 nan 8.210 nan 0.000 0.448 83 T N 2.341 116.846 114.554 -0.081 0.000 2.907 83 T HA 0.409 4.757 4.350 -0.004 0.000 0.298 83 T C 0.655 175.201 174.700 -0.256 0.000 1.017 83 T CA -0.717 61.250 62.100 -0.221 0.000 1.118 83 T CB 1.325 70.125 68.868 -0.114 0.000 0.948 83 T HN 0.673 nan 8.240 nan 0.000 0.531 84 G N 0.742 109.331 108.800 -0.352 0.000 2.491 84 G HA2 0.359 4.317 3.960 -0.004 0.000 0.242 84 G HA3 0.359 4.317 3.960 -0.004 0.000 0.242 84 G C 0.954 175.727 174.900 -0.213 0.000 1.266 84 G CA -0.278 44.643 45.100 -0.298 0.000 0.844 84 G HN 0.933 nan 8.290 nan 0.000 0.571 85 S N -0.224 115.363 115.700 -0.188 0.000 2.478 85 S HA 0.049 4.517 4.470 -0.004 0.000 0.222 85 S C 1.418 175.948 174.600 -0.116 0.000 1.008 85 S CA 1.017 59.134 58.200 -0.138 0.000 0.928 85 S CB 0.291 63.413 63.200 -0.129 0.000 0.781 85 S HN 0.680 nan 8.310 nan 0.000 0.518 86 E N 0.579 120.703 120.200 -0.128 0.000 2.367 86 E HA 0.404 4.752 4.350 -0.004 0.000 0.204 86 E C 0.057 176.593 176.600 -0.108 0.000 0.840 86 E CA 0.424 56.763 56.400 -0.102 0.000 1.051 86 E CB 1.026 30.671 29.700 -0.091 0.000 1.051 86 E HN 0.477 nan 8.360 nan 0.000 0.509 87 A N 2.068 124.804 122.820 -0.141 0.000 3.159 87 A HA 0.326 4.643 4.320 -0.004 0.000 0.330 87 A C -2.242 175.209 177.584 -0.222 0.000 1.032 87 A CA -1.041 50.908 52.037 -0.147 0.000 0.841 87 A CB 0.608 19.531 19.000 -0.127 0.000 1.093 87 A HN 0.041 nan 8.150 nan 0.000 0.478 88 P HA -0.067 nan 4.420 nan 0.000 0.233 88 P C 0.200 177.273 177.300 -0.379 0.000 1.167 88 P CA 0.920 63.823 63.100 -0.327 0.000 0.770 88 P CB 0.372 31.951 31.700 -0.203 0.000 0.837 89 D N 0.083 120.367 120.400 -0.192 0.000 2.363 89 D HA -0.001 4.636 4.640 -0.004 0.000 0.220 89 D C 0.404 176.673 176.300 -0.051 0.000 0.994 89 D CA 0.660 54.633 54.000 -0.046 0.000 0.890 89 D CB 0.084 40.895 40.800 0.017 0.000 0.906 89 D HN 0.379 nan 8.370 nan 0.000 0.530 90 E N -0.048 120.013 120.200 -0.231 0.000 2.134 90 E HA 0.254 4.602 4.350 -0.004 0.000 0.278 90 E C -0.745 175.662 176.600 -0.323 0.000 0.959 90 E CA -0.511 55.795 56.400 -0.156 0.000 0.783 90 E CB 1.095 30.714 29.700 -0.135 0.000 1.095 90 E HN 0.007 nan 8.360 nan 0.000 0.399 91 W N 3.678 124.923 121.300 -0.090 0.000 2.529 91 W HA 0.362 5.019 4.660 -0.004 0.000 0.321 91 W C -0.575 175.834 176.519 -0.183 0.000 1.047 91 W CA -0.664 56.615 57.345 -0.110 0.000 1.216 91 W CB 0.972 30.404 29.460 -0.046 0.000 1.357 91 W HN 0.284 nan 8.180 nan 0.000 0.489 92 I N 4.602 125.169 120.570 -0.005 0.000 2.321 92 I HA 0.323 4.491 4.170 -0.004 0.000 0.291 92 I C -0.205 175.856 176.117 -0.093 0.000 0.998 92 I CA -1.243 59.982 61.300 -0.124 0.000 1.227 92 I CB 0.738 38.576 38.000 -0.271 0.000 1.368 92 I HN 0.032 nan 8.210 nan 0.000 0.466 93 V N 7.739 127.585 119.914 -0.114 0.000 2.513 93 V HA 0.555 4.673 4.120 -0.004 0.000 0.299 93 V C -0.100 176.001 176.094 0.011 0.000 1.035 93 V CA -0.684 61.505 62.300 -0.185 0.000 0.889 93 V CB 2.711 34.188 31.823 -0.578 0.000 0.988 93 V HN 0.604 nan 8.190 nan 0.000 0.440 94 I N 2.846 123.417 120.570 0.002 0.000 2.686 94 I HA 0.893 5.061 4.170 -0.004 0.000 0.295 94 I C -0.085 176.124 176.117 0.154 0.000 1.114 94 I CA 0.025 61.408 61.300 0.138 0.000 1.038 94 I CB 2.137 40.279 38.000 0.236 0.000 1.238 94 I HN 0.792 nan 8.210 nan 0.000 0.420 95 G N 3.626 112.562 108.800 0.227 0.000 2.495 95 G HA2 0.711 4.668 3.960 -0.004 0.000 0.294 95 G HA3 0.711 4.668 3.960 -0.004 0.000 0.294 95 G C -1.458 173.631 174.900 0.316 0.000 1.397 95 G CA -0.174 45.063 45.100 0.229 0.000 0.790 95 G HN 0.973 nan 8.290 nan 0.000 0.486 96 G N -1.680 107.285 108.800 0.275 0.000 2.645 96 G HA2 0.699 4.656 3.960 -0.004 0.000 0.292 96 G HA3 0.699 4.656 3.960 -0.004 0.000 0.292 96 G C -1.302 173.817 174.900 0.365 0.000 1.415 96 G CA -0.260 45.042 45.100 0.336 0.000 0.785 96 G HN 1.459 nan 8.290 nan 0.000 0.483 97 H N -1.448 117.796 119.070 0.290 0.000 2.502 97 H HA 0.609 5.162 4.556 -0.004 0.000 0.338 97 H C 0.800 176.197 175.328 0.115 0.000 1.155 97 H CA -0.880 55.308 56.048 0.234 0.000 1.237 97 H CB 1.606 31.485 29.762 0.195 0.000 1.534 97 H HN 0.494 nan 8.280 nan 0.000 0.523 98 L N -1.253 120.044 121.223 0.123 0.000 2.616 98 L HA 0.249 4.586 4.340 -0.004 0.000 0.229 98 L C -0.004 176.885 176.870 0.032 0.000 1.110 98 L CA -0.272 54.574 54.840 0.010 0.000 0.884 98 L CB -0.648 41.392 42.059 -0.031 0.000 1.115 98 L HN 0.706 nan 8.230 nan 0.000 0.481 99 D N 0.644 121.143 120.400 0.164 0.000 2.312 99 D HA 0.476 5.113 4.640 -0.004 0.000 0.248 99 D C -0.013 176.392 176.300 0.175 0.000 1.086 99 D CA 0.063 54.139 54.000 0.126 0.000 0.948 99 D CB 1.658 42.484 40.800 0.044 0.000 1.162 99 D HN 0.275 nan 8.370 nan 0.000 0.446 100 S N -0.477 115.297 115.700 0.123 0.000 2.667 100 S HA 0.742 5.209 4.470 -0.004 0.000 0.292 100 S C -0.557 174.114 174.600 0.118 0.000 1.126 100 S CA -0.760 57.498 58.200 0.096 0.000 0.881 100 S CB 2.101 65.334 63.200 0.054 0.000 1.132 100 S HN 0.719 nan 8.310 nan 0.000 0.492 101 T N -0.091 114.434 114.554 -0.047 0.000 2.885 101 T HA 0.518 4.866 4.350 -0.004 0.000 0.322 101 T C -0.502 174.043 174.700 -0.257 0.000 1.387 101 T CA -0.521 61.493 62.100 -0.142 0.000 1.041 101 T CB 1.068 69.866 68.868 -0.117 0.000 1.287 101 T HN 1.064 nan 8.240 nan 0.000 0.491 102 I N 0.657 121.045 120.570 -0.304 0.000 3.936 102 I HA 0.760 4.927 4.170 -0.004 0.000 0.330 102 I C 0.635 176.626 176.117 -0.210 0.000 1.509 102 I CA -0.369 60.811 61.300 -0.200 0.000 1.126 102 I CB 0.199 38.103 38.000 -0.159 0.000 1.115 102 I HN 0.907 nan 8.210 nan 0.000 0.424 103 G N 1.264 109.902 108.800 -0.269 0.000 2.353 103 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.424 103 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.424 103 G C 0.291 175.077 174.900 -0.191 0.000 1.320 103 G CA -0.169 44.858 45.100 -0.123 0.000 0.995 103 G HN 0.209 nan 8.290 nan 0.000 0.580 104 S N -0.245 115.470 115.700 0.026 0.000 2.419 104 S HA -0.210 4.258 4.470 -0.004 0.000 0.235 104 S C 1.769 176.380 174.600 0.019 0.000 1.019 104 S CA 2.217 60.458 58.200 0.070 0.000 0.982 104 S CB -0.574 62.691 63.200 0.110 0.000 0.789 104 S HN 1.362 nan 8.310 nan 0.000 0.490 105 H N 0.840 119.861 119.070 -0.082 0.000 2.547 105 H HA 0.195 4.749 4.556 -0.004 0.000 0.266 105 H C -0.267 174.932 175.328 -0.214 0.000 0.988 105 H CA 0.487 56.475 56.048 -0.100 0.000 1.147 105 H CB -1.357 28.363 29.762 -0.070 0.000 1.365 105 H HN 0.169 nan 8.280 nan 0.000 0.589 106 T N 3.594 117.658 114.554 -0.816 0.000 2.849 106 T HA 0.042 4.390 4.350 -0.004 0.000 0.289 106 T C 0.560 174.881 174.700 -0.633 0.000 1.010 106 T CA 0.645 62.170 62.100 -0.958 0.000 1.161 106 T CB 0.098 67.975 68.868 -1.652 0.000 0.989 106 T HN 0.775 nan 8.240 nan 0.000 0.523 107 N N 1.125 119.628 118.700 -0.329 0.000 3.229 107 N HA 0.361 5.098 4.740 -0.004 0.000 0.315 107 N C 0.675 176.151 175.510 -0.056 0.000 1.520 107 N CA -1.001 51.980 53.050 -0.114 0.000 0.769 107 N CB 0.663 39.120 38.487 -0.051 0.000 1.766 107 N HN 0.189 nan 8.380 nan 0.000 0.618 108 E N -0.432 119.766 120.200 -0.004 0.000 2.130 108 E HA -0.188 4.159 4.350 -0.004 0.000 0.196 108 E C 0.973 177.575 176.600 0.002 0.000 0.998 108 E CA 1.563 57.971 56.400 0.013 0.000 0.806 108 E CB -0.147 29.564 29.700 0.018 0.000 0.738 108 E HN 0.596 nan 8.360 nan 0.000 0.459 109 Q N 0.171 119.964 119.800 -0.011 0.000 2.398 109 Q HA 0.099 4.437 4.340 -0.004 0.000 0.204 109 Q C 0.762 176.748 176.000 -0.023 0.000 0.932 109 Q CA 0.046 55.843 55.803 -0.010 0.000 0.916 109 Q CB 0.048 28.782 28.738 -0.005 0.000 1.024 109 Q HN -0.049 nan 8.270 nan 0.000 0.504 110 S N 1.388 117.056 115.700 -0.053 0.000 2.546 110 S HA 0.116 4.583 4.470 -0.004 0.000 0.290 110 S C 0.173 174.740 174.600 -0.056 0.000 1.290 110 S CA -0.210 57.943 58.200 -0.079 0.000 1.069 110 S CB 0.918 64.006 63.200 -0.187 0.000 0.846 110 S HN 0.033 nan 8.310 nan 0.000 0.495 111 V N 3.351 123.241 119.914 -0.039 0.000 2.320 111 V HA 0.514 4.632 4.120 -0.004 0.000 0.265 111 V C 0.334 176.412 176.094 -0.026 0.000 1.048 111 V CA -0.410 61.876 62.300 -0.022 0.000 0.865 111 V CB 0.340 32.156 31.823 -0.012 0.000 1.043 111 V HN 0.940 nan 8.190 nan 0.000 0.474 112 A N 7.508 130.316 122.820 -0.020 0.000 2.842 112 A HA 0.669 4.986 4.320 -0.004 0.000 0.339 112 A C -1.672 175.918 177.584 0.010 0.000 1.177 112 A CA -1.235 50.791 52.037 -0.019 0.000 0.797 112 A CB 0.925 19.896 19.000 -0.048 0.000 1.094 112 A HN 0.574 nan 8.150 nan 0.000 0.474 113 P HA -0.037 nan 4.420 nan 0.000 0.221 113 P C 1.192 178.506 177.300 0.023 0.000 1.150 113 P CA 1.680 64.790 63.100 0.018 0.000 0.800 113 P CB 0.061 31.766 31.700 0.009 0.000 0.787 114 G N -0.020 108.795 108.800 0.025 0.000 2.390 114 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.299 114 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.299 114 G C 1.116 176.028 174.900 0.020 0.000 1.002 114 G CA 0.421 45.539 45.100 0.031 0.000 0.979 114 G HN 0.539 nan 8.290 nan 0.000 0.513 115 A N -0.584 122.248 122.820 0.021 0.000 1.873 115 A HA 0.047 4.365 4.320 -0.004 0.000 0.215 115 A C 2.118 179.711 177.584 0.016 0.000 1.186 115 A CA 2.255 54.303 52.037 0.018 0.000 0.616 115 A CB -0.224 18.790 19.000 0.023 0.000 0.823 115 A HN 0.497 nan 8.150 nan 0.000 0.442 116 D N -0.550 119.860 120.400 0.018 0.000 2.149 116 D HA -0.040 4.598 4.640 -0.004 0.000 0.206 116 D C -0.183 176.114 176.300 -0.006 0.000 0.967 116 D CA 0.823 54.826 54.000 0.005 0.000 0.848 116 D CB -0.026 40.777 40.800 0.005 0.000 0.998 116 D HN 0.255 nan 8.370 nan 0.000 0.474 117 D N 0.059 120.474 120.400 0.024 0.000 2.477 117 D HA 0.166 4.804 4.640 -0.004 0.000 0.239 117 D C -1.211 175.106 176.300 0.028 0.000 1.102 117 D CA -0.304 53.734 54.000 0.062 0.000 0.901 117 D CB 0.492 41.391 40.800 0.164 0.000 1.026 117 D HN -0.131 nan 8.370 nan 0.000 0.515 118 D N 2.046 122.355 120.400 -0.152 0.000 2.895 118 D HA 0.270 4.907 4.640 -0.004 0.000 0.350 118 D C 1.159 177.367 176.300 -0.153 0.000 1.389 118 D CA -0.253 53.604 54.000 -0.239 0.000 0.812 118 D CB 0.344 40.752 40.800 -0.654 0.000 1.164 118 D HN 0.255 nan 8.370 nan 0.000 0.455 119 A N -0.214 122.568 122.820 -0.064 0.000 1.972 119 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 119 A C 2.249 179.844 177.584 0.017 0.000 1.169 119 A CA 1.967 53.999 52.037 -0.009 0.000 0.635 119 A CB -0.566 18.441 19.000 0.013 0.000 0.810 119 A HN 0.422 nan 8.150 nan 0.000 0.446 120 S N -0.330 115.369 115.700 -0.001 0.000 2.368 120 S HA -0.033 4.435 4.470 -0.004 0.000 0.225 120 S C 2.036 176.642 174.600 0.010 0.000 1.030 120 S CA 1.548 59.751 58.200 0.005 0.000 0.999 120 S CB -1.182 62.004 63.200 -0.024 0.000 0.844 120 S HN 0.664 nan 8.310 nan 0.000 0.459 121 G N 1.970 110.764 108.800 -0.009 0.000 2.402 121 G HA2 -0.008 3.949 3.960 -0.004 0.000 0.216 121 G HA3 -0.008 3.949 3.960 -0.004 0.000 0.216 121 G C 1.410 176.373 174.900 0.105 0.000 1.162 121 G CA 0.828 45.947 45.100 0.032 0.000 0.777 121 G HN 0.460 nan 8.290 nan 0.000 0.539 122 I N 2.061 122.690 120.570 0.098 0.000 2.208 122 I HA -0.162 4.006 4.170 -0.004 0.000 0.245 122 I C 3.246 179.510 176.117 0.244 0.000 1.097 122 I CA 1.247 62.660 61.300 0.188 0.000 1.363 122 I CB -1.337 36.737 38.000 0.124 0.000 1.051 122 I HN 0.260 nan 8.210 nan 0.000 0.413 123 A N 0.843 123.769 122.820 0.177 0.000 1.902 123 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 123 A C 2.596 180.271 177.584 0.152 0.000 1.181 123 A CA 2.036 54.179 52.037 0.176 0.000 0.623 123 A CB -0.776 18.303 19.000 0.131 0.000 0.818 123 A HN 0.423 nan 8.150 nan 0.000 0.443 124 A N -0.459 122.439 122.820 0.130 0.000 1.865 124 A HA -0.051 4.266 4.320 -0.004 0.000 0.217 124 A C 2.236 179.899 177.584 0.132 0.000 1.191 124 A CA 1.940 54.050 52.037 0.121 0.000 0.623 124 A CB -1.112 17.959 19.000 0.118 0.000 0.826 124 A HN 0.443 nan 8.150 nan 0.000 0.444 125 V N -0.038 119.980 119.914 0.174 0.000 2.332 125 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 125 V C 2.741 178.855 176.094 0.032 0.000 1.055 125 V CA 2.519 64.922 62.300 0.171 0.000 1.038 125 V CB -1.422 30.567 31.823 0.278 0.000 0.651 125 V HN 0.634 nan 8.190 nan 0.000 0.450 126 T N -0.417 114.229 114.554 0.154 0.000 2.720 126 T HA -0.244 4.104 4.350 -0.004 0.000 0.268 126 T C 1.930 176.608 174.700 -0.037 0.000 1.037 126 T CA 1.883 64.044 62.100 0.102 0.000 1.144 126 T CB -0.229 68.847 68.868 0.348 0.000 0.864 126 T HN 0.517 nan 8.240 nan 0.000 0.444 127 E N 0.847 121.058 120.200 0.019 0.000 2.107 127 E HA -0.051 4.297 4.350 -0.004 0.000 0.191 127 E C 2.092 178.662 176.600 -0.050 0.000 0.982 127 E CA 0.565 56.961 56.400 -0.008 0.000 0.809 127 E CB -0.535 29.184 29.700 0.032 0.000 0.756 127 E HN 0.268 nan 8.360 nan 0.000 0.459 128 V N 0.865 120.759 119.914 -0.033 0.000 2.287 128 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 128 V C 2.401 178.399 176.094 -0.160 0.000 1.053 128 V CA 1.975 64.258 62.300 -0.028 0.000 1.027 128 V CB -0.494 31.389 31.823 0.099 0.000 0.646 128 V HN 0.318 nan 8.190 nan 0.000 0.447 129 I N -0.509 119.841 120.570 -0.367 0.000 2.163 129 I HA -0.292 3.876 4.170 -0.004 0.000 0.243 129 I C 2.776 178.681 176.117 -0.353 0.000 1.085 129 I CA 1.905 62.837 61.300 -0.614 0.000 1.347 129 I CB -0.470 36.962 38.000 -0.946 0.000 1.044 129 I HN 0.226 nan 8.210 nan 0.000 0.408 130 R N 0.749 121.102 120.500 -0.245 0.000 2.080 130 R HA -0.170 4.167 4.340 -0.004 0.000 0.236 130 R C 2.325 178.519 176.300 -0.177 0.000 1.137 130 R CA 1.902 57.899 56.100 -0.172 0.000 0.943 130 R CB -0.250 29.986 30.300 -0.106 0.000 0.846 130 R HN 0.176 nan 8.270 nan 0.000 0.431 131 V N 1.511 121.323 119.914 -0.170 0.000 2.295 131 V HA -0.257 3.861 4.120 -0.004 0.000 0.246 131 V C 2.424 178.329 176.094 -0.315 0.000 1.049 131 V CA 1.720 63.894 62.300 -0.211 0.000 1.024 131 V CB -0.423 31.314 31.823 -0.142 0.000 0.648 131 V HN 0.336 nan 8.190 nan 0.000 0.447 132 L N 0.812 121.889 121.223 -0.244 0.000 2.046 132 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 132 L C 2.770 179.549 176.870 -0.152 0.000 1.077 132 L CA 1.993 56.710 54.840 -0.205 0.000 0.747 132 L CB -0.824 41.202 42.059 -0.054 0.000 0.896 132 L HN 0.570 nan 8.230 nan 0.000 0.432 133 S N -0.901 114.705 115.700 -0.158 0.000 2.368 133 S HA -0.162 4.306 4.470 -0.004 0.000 0.224 133 S C 1.855 176.365 174.600 -0.150 0.000 1.029 133 S CA 0.806 58.931 58.200 -0.125 0.000 0.988 133 S CB -0.292 62.824 63.200 -0.140 0.000 0.838 133 S HN 0.341 nan 8.310 nan 0.000 0.462 134 E N 1.968 122.049 120.200 -0.199 0.000 2.204 134 E HA 0.003 4.351 4.350 -0.004 0.000 0.195 134 E C 0.990 177.427 176.600 -0.271 0.000 0.990 134 E CA 0.671 56.946 56.400 -0.207 0.000 0.821 134 E CB -0.400 29.173 29.700 -0.212 0.000 0.750 134 E HN 0.618 nan 8.360 nan 0.000 0.477 135 N N 0.743 119.190 118.700 -0.422 0.000 2.235 135 N HA 0.011 4.748 4.740 -0.004 0.000 0.209 135 N C -0.655 174.704 175.510 -0.252 0.000 1.122 135 N CA -0.043 52.670 53.050 -0.561 0.000 0.845 135 N CB 0.139 37.709 38.487 -1.527 0.000 1.004 135 N HN 0.102 nan 8.380 nan 0.000 0.499 136 N N 0.716 119.345 118.700 -0.118 0.000 2.705 136 N HA -0.238 4.499 4.740 -0.004 0.000 0.255 136 N C -0.658 174.930 175.510 0.130 0.000 1.008 136 N CA 0.126 53.178 53.050 0.004 0.000 0.742 136 N CB -1.451 37.036 38.487 -0.000 0.000 0.906 136 N HN 0.257 nan 8.380 nan 0.000 0.541 137 F N 1.588 121.536 119.950 -0.003 0.000 2.602 137 F HA 0.011 4.537 4.527 -0.003 0.000 0.385 137 F C 0.742 176.599 175.800 0.096 0.000 1.063 137 F CA 0.153 58.243 58.000 0.150 0.000 1.233 137 F CB 0.366 39.472 39.000 0.176 0.000 1.067 137 F HN 0.167 nan 8.300 nan 0.000 0.564 138 Q N 8.264 127.876 119.800 -0.314 0.000 2.607 138 Q HA 0.289 4.627 4.340 -0.004 0.000 0.247 138 Q C -2.290 173.312 176.000 -0.662 0.000 1.033 138 Q CA -2.031 53.529 55.803 -0.405 0.000 0.769 138 Q CB 1.089 29.733 28.738 -0.156 0.000 1.169 138 Q HN 0.433 nan 8.270 nan 0.000 0.508 139 P HA 0.034 nan 4.420 nan 0.000 0.272 139 P C 0.005 177.085 177.300 -0.368 0.000 1.223 139 P CA -0.126 62.523 63.100 -0.751 0.000 0.784 139 P CB 1.483 32.795 31.700 -0.648 0.000 0.923 140 K N 0.924 121.178 120.400 -0.244 0.000 2.103 140 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 140 K C 1.215 177.688 176.600 -0.211 0.000 1.052 140 K CA 1.019 57.195 56.287 -0.185 0.000 0.945 140 K CB 0.076 32.499 32.500 -0.128 0.000 0.722 140 K HN 0.419 nan 8.250 nan 0.000 0.443 141 R N 0.423 120.786 120.500 -0.229 0.000 2.607 141 R HA 0.244 4.582 4.340 -0.004 0.000 0.261 141 R C -0.296 175.773 176.300 -0.384 0.000 1.051 141 R CA -0.412 55.516 56.100 -0.286 0.000 1.110 141 R CB 1.595 31.750 30.300 -0.242 0.000 1.158 141 R HN -0.087 nan 8.270 nan 0.000 0.543 142 S N 1.045 116.388 115.700 -0.595 0.000 2.565 142 S HA 0.387 4.854 4.470 -0.004 0.000 0.274 142 S C -0.037 174.249 174.600 -0.524 0.000 1.309 142 S CA -0.382 57.311 58.200 -0.844 0.000 1.043 142 S CB 0.451 62.484 63.200 -1.946 0.000 0.939 142 S HN 0.288 nan 8.310 nan 0.000 0.504 143 I N 2.084 122.494 120.570 -0.267 0.000 2.465 143 I HA 0.578 4.746 4.170 -0.004 0.000 0.291 143 I C -0.196 175.951 176.117 0.050 0.000 1.014 143 I CA -0.838 60.381 61.300 -0.134 0.000 1.093 143 I CB 1.816 39.670 38.000 -0.243 0.000 1.267 143 I HN 0.598 nan 8.210 nan 0.000 0.431 144 A N 6.377 129.216 122.820 0.032 0.000 2.318 144 A HA 0.824 5.142 4.320 -0.004 0.000 0.317 144 A C -1.194 176.236 177.584 -0.257 0.000 1.159 144 A CA -0.320 51.757 52.037 0.066 0.000 0.799 144 A CB 0.521 19.626 19.000 0.175 0.000 1.194 144 A HN 0.523 nan 8.150 nan 0.000 0.479 145 F N 1.869 121.857 119.950 0.063 0.000 2.427 145 F HA 0.654 5.178 4.527 -0.005 0.000 0.346 145 F C 0.369 176.235 175.800 0.110 0.000 1.120 145 F CA -0.281 57.689 58.000 -0.050 0.000 1.033 145 F CB 1.777 40.537 39.000 -0.399 0.000 1.126 145 F HN 0.378 nan 8.300 nan 0.000 0.462 146 M N 3.036 122.800 119.600 0.274 0.000 2.395 146 M HA 0.688 5.166 4.480 -0.004 0.000 0.307 146 M C -0.908 175.395 176.300 0.004 0.000 1.091 146 M CA -0.867 54.498 55.300 0.108 0.000 0.919 146 M CB 2.472 34.919 32.600 -0.254 0.000 1.662 146 M HN 0.633 nan 8.290 nan 0.000 0.440 147 A N 3.059 125.852 122.820 -0.044 0.000 2.328 147 A HA 0.689 5.006 4.320 -0.004 0.000 0.318 147 A C -1.563 175.958 177.584 -0.105 0.000 1.347 147 A CA -0.501 51.462 52.037 -0.124 0.000 0.842 147 A CB 0.129 18.981 19.000 -0.246 0.000 1.148 147 A HN 0.726 nan 8.150 nan 0.000 0.499 148 Y N 1.446 121.859 120.300 0.188 0.000 2.319 148 Y HA 0.456 5.004 4.550 -0.004 0.000 0.328 148 Y C 1.048 177.014 175.900 0.110 0.000 1.133 148 Y CA 0.014 58.208 58.100 0.157 0.000 1.265 148 Y CB 0.892 39.434 38.460 0.137 0.000 1.218 148 Y HN 0.760 nan 8.280 nan 0.000 0.508 149 A N 2.665 125.632 122.820 0.244 0.000 2.386 149 A HA 0.534 4.851 4.320 -0.004 0.000 0.248 149 A C 0.986 178.540 177.584 -0.050 0.000 1.082 149 A CA -0.078 52.039 52.037 0.133 0.000 0.789 149 A CB -0.616 18.552 19.000 0.280 0.000 1.025 149 A HN 1.729 nan 8.150 nan 0.000 0.490 150 A N 0.375 123.077 122.820 -0.197 0.000 2.822 150 A HA -0.175 4.143 4.320 -0.004 0.000 0.287 150 A C 1.340 178.646 177.584 -0.462 0.000 1.479 150 A CA 1.242 52.962 52.037 -0.528 0.000 0.779 150 A CB -1.940 16.498 19.000 -0.937 0.000 1.022 150 A HN 1.031 nan 8.150 nan 0.000 0.532 151 E N 0.161 120.162 120.200 -0.332 0.000 2.106 151 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 151 E C 1.476 177.820 176.600 -0.427 0.000 0.984 151 E CA 1.493 57.646 56.400 -0.412 0.000 0.806 151 E CB -0.052 29.284 29.700 -0.605 0.000 0.750 151 E HN 0.790 nan 8.360 nan 0.000 0.458 152 E N 0.224 120.179 120.200 -0.408 0.000 2.418 152 E HA -0.061 4.287 4.350 -0.004 0.000 0.197 152 E C 1.478 177.919 176.600 -0.265 0.000 1.026 152 E CA 0.677 56.915 56.400 -0.271 0.000 0.862 152 E CB 0.389 29.978 29.700 -0.184 0.000 0.799 152 E HN 0.227 nan 8.360 nan 0.000 0.518 153 V N -3.005 116.635 119.914 -0.457 0.000 2.933 153 V HA 0.631 4.748 4.120 -0.004 0.000 0.374 153 V C 0.778 176.638 176.094 -0.388 0.000 1.321 153 V CA -0.017 61.988 62.300 -0.491 0.000 1.290 153 V CB 0.043 31.278 31.823 -0.979 0.000 1.346 153 V HN 0.124 nan 8.190 nan 0.000 0.560 154 G N 1.082 109.709 108.800 -0.288 0.000 2.181 154 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.152 154 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.152 154 G C 0.134 174.885 174.900 -0.249 0.000 1.026 154 G CA -0.347 44.618 45.100 -0.225 0.000 0.699 154 G HN 1.190 nan 8.290 nan 0.000 0.497 155 L N -2.042 119.007 121.223 -0.290 0.000 3.737 155 L HA -0.323 4.015 4.340 -0.004 0.000 0.418 155 L C 2.343 179.041 176.870 -0.287 0.000 1.216 155 L CA 1.328 55.986 54.840 -0.304 0.000 0.915 155 L CB -1.639 40.235 42.059 -0.309 0.000 1.834 155 L HN 0.563 nan 8.230 nan 0.000 0.943 156 R N 0.702 121.026 120.500 -0.293 0.000 2.073 156 R HA -0.110 4.227 4.340 -0.004 0.000 0.234 156 R C 2.286 178.448 176.300 -0.230 0.000 1.134 156 R CA 1.667 57.633 56.100 -0.223 0.000 0.952 156 R CB -0.361 29.809 30.300 -0.217 0.000 0.850 156 R HN 0.608 nan 8.270 nan 0.000 0.433 157 G N 1.192 109.818 108.800 -0.291 0.000 2.433 157 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.216 157 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.216 157 G C 1.622 176.460 174.900 -0.104 0.000 1.186 157 G CA 1.172 46.073 45.100 -0.331 0.000 0.779 157 G HN 0.465 nan 8.290 nan 0.000 0.543 158 S N -0.025 115.532 115.700 -0.238 0.000 2.382 158 S HA -0.169 4.298 4.470 -0.004 0.000 0.228 158 S C 2.227 176.538 174.600 -0.482 0.000 1.027 158 S CA 1.691 59.586 58.200 -0.509 0.000 0.991 158 S CB -0.436 62.158 63.200 -1.010 0.000 0.823 158 S HN 0.531 nan 8.310 nan 0.000 0.469 159 Q N 1.200 120.789 119.800 -0.352 0.000 2.030 159 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 159 Q C 1.535 177.418 176.000 -0.196 0.000 0.986 159 Q CA 2.067 57.704 55.803 -0.276 0.000 0.843 159 Q CB -0.317 28.302 28.738 -0.198 0.000 0.904 159 Q HN 0.511 nan 8.270 nan 0.000 0.420 160 D N -0.067 120.273 120.400 -0.099 0.000 2.104 160 D HA -0.168 4.469 4.640 -0.004 0.000 0.194 160 D C 1.889 178.192 176.300 0.005 0.000 0.994 160 D CA 0.969 54.979 54.000 0.017 0.000 0.830 160 D CB -0.166 40.754 40.800 0.199 0.000 0.959 160 D HN 0.180 nan 8.370 nan 0.000 0.452 161 L N 0.854 122.064 121.223 -0.022 0.000 1.994 161 L HA -0.091 4.246 4.340 -0.004 0.000 0.208 161 L C 2.445 179.153 176.870 -0.269 0.000 1.071 161 L CA 1.674 56.492 54.840 -0.036 0.000 0.745 161 L CB -1.148 40.942 42.059 0.052 0.000 0.892 161 L HN -0.035 nan 8.230 nan 0.000 0.431 162 A N -0.431 121.934 122.820 -0.757 0.000 1.883 162 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 162 A C 2.140 179.627 177.584 -0.162 0.000 1.186 162 A CA 2.108 53.615 52.037 -0.884 0.000 0.624 162 A CB -0.742 17.595 19.000 -1.105 0.000 0.822 162 A HN 0.514 nan 8.150 nan 0.000 0.444 163 N N -0.821 117.801 118.700 -0.131 0.000 2.244 163 N HA -0.138 4.600 4.740 -0.004 0.000 0.183 163 N C 1.840 177.384 175.510 0.056 0.000 1.016 163 N CA 1.552 54.590 53.050 -0.020 0.000 0.866 163 N CB -0.345 38.117 38.487 -0.042 0.000 0.980 163 N HN 0.656 nan 8.380 nan 0.000 0.430 164 Q N -0.203 119.649 119.800 0.086 0.000 2.049 164 Q HA -0.017 4.320 4.340 -0.004 0.000 0.198 164 Q C 1.498 177.613 176.000 0.190 0.000 0.971 164 Q CA 1.301 57.178 55.803 0.125 0.000 0.833 164 Q CB -0.471 28.346 28.738 0.133 0.000 0.896 164 Q HN 0.312 nan 8.270 nan 0.000 0.434 165 Y N 0.933 121.268 120.300 0.058 0.000 2.151 165 Y HA -0.221 4.327 4.550 -0.004 0.000 0.284 165 Y C 2.230 178.263 175.900 0.220 0.000 1.166 165 Y CA 1.768 59.938 58.100 0.116 0.000 1.163 165 Y CB -0.306 38.275 38.460 0.202 0.000 0.974 165 Y HN 0.170 nan 8.280 nan 0.000 0.511 166 K N -0.014 120.640 120.400 0.424 0.000 2.057 166 K HA -0.162 4.156 4.320 -0.004 0.000 0.206 166 K C 2.362 179.050 176.600 0.147 0.000 1.050 166 K CA 1.523 57.990 56.287 0.300 0.000 0.935 166 K CB -0.222 32.363 32.500 0.141 0.000 0.715 166 K HN 0.390 nan 8.250 nan 0.000 0.439 167 S N 0.393 116.155 115.700 0.104 0.000 2.423 167 S HA -0.110 4.358 4.470 -0.004 0.000 0.231 167 S C 1.382 176.008 174.600 0.043 0.000 1.014 167 S CA 1.036 59.269 58.200 0.054 0.000 0.965 167 S CB -0.160 63.062 63.200 0.037 0.000 0.785 167 S HN 0.386 nan 8.310 nan 0.000 0.495 168 E N 0.936 121.161 120.200 0.041 0.000 2.502 168 E HA 0.240 4.587 4.350 -0.004 0.000 0.194 168 E C 1.136 177.755 176.600 0.030 0.000 1.062 168 E CA 0.129 56.530 56.400 0.002 0.000 0.867 168 E CB -0.387 29.265 29.700 -0.079 0.000 0.888 168 E HN 0.717 nan 8.360 nan 0.000 0.510 169 G N 2.520 111.369 108.800 0.082 0.000 2.249 169 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.273 169 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.273 169 G C -0.024 174.963 174.900 0.144 0.000 1.036 169 G CA 0.032 45.200 45.100 0.113 0.000 0.824 169 G HN 0.032 nan 8.290 nan 0.000 0.504 170 K N 0.447 120.938 120.400 0.152 0.000 2.416 170 K HA 0.032 4.350 4.320 -0.004 0.000 0.283 170 K C 0.586 177.340 176.600 0.258 0.000 1.037 170 K CA -0.262 56.096 56.287 0.119 0.000 0.995 170 K CB 0.463 32.900 32.500 -0.105 0.000 0.938 170 K HN 0.513 nan 8.250 nan 0.000 0.475 171 N N 3.325 122.180 118.700 0.258 0.000 2.605 171 N HA 0.028 4.765 4.740 -0.004 0.000 0.258 171 N C -0.859 174.766 175.510 0.192 0.000 1.156 171 N CA -0.338 52.859 53.050 0.245 0.000 1.008 171 N CB 0.430 39.021 38.487 0.174 0.000 1.354 171 N HN 0.108 nan 8.380 nan 0.000 0.509 172 V N 4.604 124.526 119.914 0.013 0.000 2.372 172 V HA 0.014 4.132 4.120 -0.004 0.000 0.261 172 V C 1.488 177.540 176.094 -0.070 0.000 1.055 172 V CA -0.343 61.838 62.300 -0.199 0.000 0.930 172 V CB 1.119 32.454 31.823 -0.814 0.000 1.031 172 V HN 0.469 nan 8.190 nan 0.000 0.479 173 V N 3.638 123.514 119.914 -0.065 0.000 2.515 173 V HA -0.028 4.090 4.120 -0.004 0.000 0.250 173 V C 0.919 176.886 176.094 -0.211 0.000 1.058 173 V CA 1.565 63.806 62.300 -0.098 0.000 1.064 173 V CB -0.396 31.349 31.823 -0.130 0.000 0.675 173 V HN 0.992 nan 8.190 nan 0.000 0.461 174 S N -1.466 114.059 115.700 -0.292 0.000 2.558 174 S HA 0.772 5.239 4.470 -0.004 0.000 0.277 174 S C -0.984 173.417 174.600 -0.331 0.000 1.143 174 S CA -0.163 57.729 58.200 -0.514 0.000 0.865 174 S CB 1.881 64.447 63.200 -1.058 0.000 1.102 174 S HN 0.772 nan 8.310 nan 0.000 0.454 175 A N 1.685 124.371 122.820 -0.224 0.000 2.375 175 A HA 0.734 5.052 4.320 -0.004 0.000 0.291 175 A C -1.123 176.560 177.584 0.165 0.000 1.160 175 A CA -0.579 51.328 52.037 -0.217 0.000 0.747 175 A CB 0.945 19.509 19.000 -0.728 0.000 1.170 175 A HN 1.121 nan 8.150 nan 0.000 0.458 176 L N 1.891 123.196 121.223 0.136 0.000 2.275 176 L HA 0.653 4.991 4.340 -0.004 0.000 0.288 176 L C -0.041 176.924 176.870 0.158 0.000 1.046 176 L CA -0.009 54.889 54.840 0.098 0.000 0.805 176 L CB 1.461 43.380 42.059 -0.234 0.000 1.193 176 L HN 0.760 nan 8.230 nan 0.000 0.426 177 Q N 4.428 124.338 119.800 0.185 0.000 2.316 177 Q HA 0.626 4.963 4.340 -0.004 0.000 0.264 177 Q C -1.902 174.205 176.000 0.177 0.000 0.987 177 Q CA -0.152 55.804 55.803 0.255 0.000 0.852 177 Q CB 1.412 30.353 28.738 0.338 0.000 1.287 177 Q HN 0.725 nan 8.270 nan 0.000 0.448 178 L N 3.638 124.978 121.223 0.196 0.000 2.316 178 L HA 0.525 4.862 4.340 -0.004 0.000 0.280 178 L C -0.956 175.993 176.870 0.131 0.000 1.006 178 L CA -0.649 54.263 54.840 0.120 0.000 0.836 178 L CB 1.681 43.799 42.059 0.099 0.000 1.221 178 L HN 0.614 nan 8.230 nan 0.000 0.418 179 D N 6.639 127.116 120.400 0.128 0.000 2.358 179 D HA 0.482 5.119 4.640 -0.004 0.000 0.253 179 D C -0.594 175.799 176.300 0.155 0.000 1.288 179 D CA -0.205 53.898 54.000 0.173 0.000 0.950 179 D CB 0.904 41.879 40.800 0.291 0.000 1.197 179 D HN 0.450 nan 8.370 nan 0.000 0.550 180 M N 1.693 121.286 119.600 -0.011 0.000 4.041 180 M HA -0.166 4.312 4.480 -0.004 0.000 0.157 180 M C 0.085 176.129 176.300 -0.426 0.000 1.531 180 M CA 0.605 55.819 55.300 -0.142 0.000 1.095 180 M CB -1.290 31.258 32.600 -0.088 0.000 1.346 180 M HN 0.438 nan 8.290 nan 0.000 0.198 181 T N -3.073 111.221 114.554 -0.434 0.000 3.058 181 T HA 0.300 4.648 4.350 -0.004 0.000 0.278 181 T C 0.529 175.016 174.700 -0.355 0.000 0.974 181 T CA 0.245 61.838 62.100 -0.845 0.000 0.893 181 T CB 0.172 68.646 68.868 -0.657 0.000 1.138 181 T HN 0.608 nan 8.240 nan 0.000 0.529 182 N N 0.522 119.196 118.700 -0.044 0.000 2.240 182 N HA 0.241 4.978 4.740 -0.004 0.000 0.240 182 N C -1.491 174.153 175.510 0.224 0.000 1.277 182 N CA -0.591 52.554 53.050 0.159 0.000 0.873 182 N CB 0.575 39.112 38.487 0.083 0.000 1.222 182 N HN 0.561 nan 8.380 nan 0.000 0.507 183 Y N 0.738 121.077 120.300 0.065 0.000 2.332 183 Y HA 0.376 4.925 4.550 -0.001 0.000 0.326 183 Y C -0.432 175.328 175.900 -0.234 0.000 0.978 183 Y CA -1.032 57.025 58.100 -0.071 0.000 1.205 183 Y CB 0.878 39.305 38.460 -0.055 0.000 1.131 183 Y HN -0.205 nan 8.280 nan 0.000 0.462 184 K N 4.659 124.579 120.400 -0.801 0.000 2.111 184 K HA 0.217 4.534 4.320 -0.004 0.000 0.249 184 K C 1.022 177.285 176.600 -0.562 0.000 1.157 184 K CA 0.383 56.153 56.287 -0.862 0.000 1.048 184 K CB -0.164 31.797 32.500 -0.898 0.000 1.498 184 K HN 1.068 nan 8.250 nan 0.000 0.344 185 G N 1.096 109.751 108.800 -0.241 0.000 2.484 185 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.218 185 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.218 185 G C 0.138 175.028 174.900 -0.017 0.000 1.130 185 G CA 0.187 45.279 45.100 -0.014 0.000 0.784 185 G HN 0.494 nan 8.290 nan 0.000 0.543 186 S N -1.779 113.905 115.700 -0.026 0.000 2.709 186 S HA 0.623 5.090 4.470 -0.004 0.000 0.302 186 S C 1.285 175.875 174.600 -0.015 0.000 1.127 186 S CA -0.096 58.109 58.200 0.009 0.000 0.905 186 S CB 1.653 64.894 63.200 0.068 0.000 1.151 186 S HN 0.226 nan 8.310 nan 0.000 0.510 187 A N 0.244 123.066 122.820 0.003 0.000 1.902 187 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 187 A C 0.872 178.461 177.584 0.009 0.000 1.181 187 A CA 1.413 53.448 52.037 -0.003 0.000 0.623 187 A CB -0.638 18.365 19.000 0.005 0.000 0.818 187 A HN 0.730 nan 8.150 nan 0.000 0.443 188 Q N 0.240 120.060 119.800 0.032 0.000 2.454 188 Q HA 0.195 4.532 4.340 -0.004 0.000 0.247 188 Q C 0.300 176.348 176.000 0.081 0.000 1.028 188 Q CA 0.410 56.240 55.803 0.045 0.000 0.910 188 Q CB 0.543 29.316 28.738 0.059 0.000 1.276 188 Q HN 0.415 nan 8.270 nan 0.000 0.489 189 D N -0.242 120.198 120.400 0.067 0.000 2.216 189 D HA 0.035 4.673 4.640 -0.004 0.000 0.208 189 D C -0.268 176.030 176.300 -0.002 0.000 0.960 189 D CA 0.826 54.882 54.000 0.093 0.000 0.861 189 D CB 0.650 41.441 40.800 -0.016 0.000 0.985 189 D HN 0.162 nan 8.370 nan 0.000 0.493 190 V N 1.156 121.014 119.914 -0.092 0.000 2.760 190 V HA 0.320 4.437 4.120 -0.004 0.000 0.309 190 V C -0.449 175.540 176.094 -0.174 0.000 1.077 190 V CA -0.775 61.373 62.300 -0.253 0.000 0.910 190 V CB 3.012 34.451 31.823 -0.641 0.000 1.008 190 V HN -0.268 nan 8.190 nan 0.000 0.424 191 V N 4.685 124.521 119.914 -0.130 0.000 2.443 191 V HA 0.481 4.599 4.120 -0.004 0.000 0.293 191 V C -0.752 175.256 176.094 -0.143 0.000 1.021 191 V CA -0.493 61.771 62.300 -0.061 0.000 0.848 191 V CB 1.482 33.408 31.823 0.173 0.000 0.998 191 V HN 0.682 nan 8.190 nan 0.000 0.424 192 F N 5.053 124.917 119.950 -0.144 0.000 2.445 192 F HA 0.396 4.920 4.527 -0.005 0.000 0.359 192 F C 0.624 176.440 175.800 0.026 0.000 1.101 192 F CA -0.492 57.444 58.000 -0.108 0.000 1.177 192 F CB 0.606 39.452 39.000 -0.258 0.000 1.110 192 F HN 0.225 nan 8.300 nan 0.000 0.522 193 I N 3.365 124.005 120.570 0.116 0.000 2.533 193 I HA -0.005 4.162 4.170 -0.004 0.000 0.284 193 I C 1.401 177.544 176.117 0.044 0.000 1.109 193 I CA 0.238 61.536 61.300 -0.003 0.000 1.412 193 I CB 0.713 38.569 38.000 -0.239 0.000 1.396 193 I HN 0.717 nan 8.210 nan 0.000 0.543 194 T N 0.415 115.010 114.554 0.068 0.000 3.022 194 T HA 0.085 4.432 4.350 -0.004 0.000 0.250 194 T C 0.286 174.986 174.700 0.001 0.000 1.060 194 T CA -0.445 61.702 62.100 0.079 0.000 1.013 194 T CB -0.115 68.823 68.868 0.117 0.000 0.982 194 T HN 0.566 nan 8.240 nan 0.000 0.508 195 D N 0.606 120.990 120.400 -0.026 0.000 2.225 195 D HA 0.192 4.830 4.640 -0.004 0.000 0.249 195 D C -0.320 175.984 176.300 0.008 0.000 1.052 195 D CA -1.044 52.909 54.000 -0.077 0.000 0.909 195 D CB 0.255 41.018 40.800 -0.062 0.000 1.186 195 D HN 0.279 nan 8.370 nan 0.000 0.431 196 Y N -1.352 118.745 120.300 -0.339 0.000 3.825 196 Y HA -0.262 4.285 4.550 -0.005 0.000 0.221 196 Y C 0.497 176.168 175.900 -0.383 0.000 1.195 196 Y CA 1.094 58.763 58.100 -0.718 0.000 1.699 196 Y CB -2.265 36.001 38.460 -0.322 0.000 1.531 196 Y HN 0.775 nan 8.280 nan 0.000 0.640 197 T N -4.079 110.412 114.554 -0.104 0.000 2.883 197 T HA 0.448 4.796 4.350 -0.004 0.000 0.296 197 T C -1.064 173.784 174.700 0.246 0.000 1.117 197 T CA -0.980 61.235 62.100 0.191 0.000 1.006 197 T CB 2.903 71.843 68.868 0.119 0.000 1.191 197 T HN 0.159 nan 8.240 nan 0.000 0.508 198 D N 0.768 121.352 120.400 0.306 0.000 2.274 198 D HA 0.233 4.870 4.640 -0.004 0.000 0.239 198 D C 1.391 177.806 176.300 0.191 0.000 1.104 198 D CA -0.276 53.887 54.000 0.272 0.000 0.840 198 D CB 1.961 42.959 40.800 0.330 0.000 1.100 198 D HN 0.645 nan 8.370 nan 0.000 0.477 199 S N 3.271 119.048 115.700 0.128 0.000 2.402 199 S HA -0.181 4.287 4.470 -0.004 0.000 0.229 199 S C 1.416 176.067 174.600 0.086 0.000 1.021 199 S CA 0.896 59.141 58.200 0.075 0.000 0.974 199 S CB -0.288 62.933 63.200 0.034 0.000 0.800 199 S HN 0.587 nan 8.310 nan 0.000 0.484 200 N N 0.591 119.364 118.700 0.122 0.000 2.069 200 N HA -0.050 4.687 4.740 -0.004 0.000 0.191 200 N C 1.511 177.159 175.510 0.229 0.000 1.031 200 N CA 1.575 54.708 53.050 0.138 0.000 0.852 200 N CB -0.340 38.218 38.487 0.118 0.000 1.018 200 N HN 0.406 nan 8.380 nan 0.000 0.423 201 F N 1.888 121.888 119.950 0.084 0.000 2.146 201 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 201 F C 2.218 178.091 175.800 0.122 0.000 1.096 201 F CA 1.214 59.287 58.000 0.122 0.000 1.275 201 F CB -0.975 38.092 39.000 0.111 0.000 1.008 201 F HN -0.080 nan 8.300 nan 0.000 0.480 202 T N 0.789 115.280 114.554 -0.106 0.000 2.684 202 T HA -0.203 4.145 4.350 -0.004 0.000 0.267 202 T C 1.896 176.396 174.700 -0.333 0.000 1.036 202 T CA 1.600 63.509 62.100 -0.318 0.000 1.148 202 T CB -0.269 68.523 68.868 -0.127 0.000 0.863 202 T HN 0.238 nan 8.240 nan 0.000 0.436 203 Q N 0.039 119.778 119.800 -0.103 0.000 2.124 203 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 203 Q C 2.028 177.999 176.000 -0.049 0.000 0.977 203 Q CA 1.365 57.126 55.803 -0.070 0.000 0.850 203 Q CB -0.609 28.134 28.738 0.009 0.000 0.901 203 Q HN 0.728 nan 8.270 nan 0.000 0.429 204 Y N 1.192 121.458 120.300 -0.056 0.000 2.165 204 Y HA -0.203 4.346 4.550 -0.003 0.000 0.286 204 Y C 2.010 177.882 175.900 -0.047 0.000 1.155 204 Y CA 1.329 59.439 58.100 0.016 0.000 1.164 204 Y CB -0.384 38.180 38.460 0.173 0.000 0.978 204 Y HN 0.017 nan 8.280 nan 0.000 0.513 205 L N -0.129 120.946 121.223 -0.245 0.000 2.131 205 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 205 L C 2.618 179.218 176.870 -0.450 0.000 1.092 205 L CA 1.902 56.520 54.840 -0.369 0.000 0.759 205 L CB -1.139 40.714 42.059 -0.343 0.000 0.903 205 L HN 0.435 nan 8.230 nan 0.000 0.435 206 T N -3.468 110.717 114.554 -0.614 0.000 2.867 206 T HA -0.186 4.161 4.350 -0.004 0.000 0.268 206 T C 1.736 176.235 174.700 -0.335 0.000 1.057 206 T CA 0.852 62.545 62.100 -0.678 0.000 1.136 206 T CB -0.181 68.320 68.868 -0.611 0.000 0.874 206 T HN 0.392 nan 8.240 nan 0.000 0.466 207 Q N 0.648 120.299 119.800 -0.248 0.000 2.119 207 Q HA 0.111 4.449 4.340 -0.004 0.000 0.201 207 Q C 2.467 178.331 176.000 -0.227 0.000 0.972 207 Q CA 1.101 56.796 55.803 -0.179 0.000 0.847 207 Q CB -0.413 28.242 28.738 -0.138 0.000 0.903 207 Q HN 0.515 nan 8.270 nan 0.000 0.433 208 L N -0.001 121.043 121.223 -0.299 0.000 2.046 208 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 208 L C 2.522 179.358 176.870 -0.057 0.000 1.077 208 L CA 0.754 55.503 54.840 -0.150 0.000 0.747 208 L CB -0.454 41.531 42.059 -0.123 0.000 0.896 208 L HN 0.334 nan 8.230 nan 0.000 0.432 209 M N -0.338 119.194 119.600 -0.112 0.000 2.065 209 M HA -0.234 4.243 4.480 -0.004 0.000 0.259 209 M C 1.981 178.286 176.300 0.007 0.000 1.069 209 M CA 1.809 57.075 55.300 -0.057 0.000 1.110 209 M CB -1.228 31.265 32.600 -0.177 0.000 1.328 209 M HN 0.227 nan 8.290 nan 0.000 0.405 210 D N 0.001 120.403 120.400 0.003 0.000 2.123 210 D HA -0.191 4.447 4.640 -0.004 0.000 0.196 210 D C 1.986 178.247 176.300 -0.065 0.000 0.992 210 D CA 1.489 55.505 54.000 0.026 0.000 0.833 210 D CB -0.275 40.541 40.800 0.027 0.000 0.954 210 D HN 0.400 nan 8.370 nan 0.000 0.455 211 E N -0.553 119.537 120.200 -0.185 0.000 2.028 211 E HA -0.126 4.222 4.350 -0.004 0.000 0.190 211 E C 1.427 177.836 176.600 -0.319 0.000 0.984 211 E CA 1.127 57.304 56.400 -0.370 0.000 0.800 211 E CB -0.154 29.109 29.700 -0.728 0.000 0.758 211 E HN 0.325 nan 8.360 nan 0.000 0.448 212 Y N -0.968 119.313 120.300 -0.031 0.000 2.462 212 Y HA 0.376 4.924 4.550 -0.005 0.000 0.253 212 Y C 0.582 176.468 175.900 -0.022 0.000 1.095 212 Y CA 0.087 58.170 58.100 -0.028 0.000 1.283 212 Y CB 0.701 39.139 38.460 -0.037 0.000 1.138 212 Y HN -0.074 nan 8.280 nan 0.000 0.522 213 L N 2.131 123.418 121.223 0.108 0.000 2.960 213 L HA 0.282 4.620 4.340 -0.004 0.000 0.274 213 L C -1.749 175.151 176.870 0.049 0.000 1.327 213 L CA -0.982 53.893 54.840 0.059 0.000 0.860 213 L CB 0.994 43.066 42.059 0.022 0.000 1.239 213 L HN -0.119 nan 8.230 nan 0.000 0.551 214 P HA -0.155 nan 4.420 nan 0.000 0.222 214 P C 1.400 178.720 177.300 0.033 0.000 1.147 214 P CA 1.153 64.275 63.100 0.037 0.000 0.790 214 P CB 0.315 32.026 31.700 0.017 0.000 0.780 215 S N -1.306 114.409 115.700 0.025 0.000 2.527 215 S HA 0.044 4.512 4.470 -0.004 0.000 0.222 215 S C 0.983 175.592 174.600 0.015 0.000 0.985 215 S CA -0.157 58.052 58.200 0.015 0.000 0.921 215 S CB -1.005 62.202 63.200 0.011 0.000 0.772 215 S HN 0.022 nan 8.310 nan 0.000 0.529 216 L N 2.638 123.876 121.223 0.025 0.000 2.395 216 L HA 0.432 4.770 4.340 -0.004 0.000 0.269 216 L C 0.629 177.531 176.870 0.053 0.000 1.133 216 L CA -0.544 54.311 54.840 0.025 0.000 0.812 216 L CB 1.172 43.231 42.059 -0.000 0.000 1.125 216 L HN 0.261 nan 8.230 nan 0.000 0.452 217 T N -1.073 113.497 114.554 0.027 0.000 2.925 217 T HA 0.664 5.011 4.350 -0.004 0.000 0.285 217 T C -0.778 173.950 174.700 0.046 0.000 1.021 217 T CA -0.617 61.466 62.100 -0.027 0.000 1.042 217 T CB 1.590 70.424 68.868 -0.057 0.000 1.037 217 T HN 0.480 nan 8.240 nan 0.000 0.481 218 Y N -0.981 119.316 120.300 -0.005 0.000 2.562 218 Y HA 0.874 5.423 4.550 -0.001 0.000 0.345 218 Y C -0.086 175.802 175.900 -0.022 0.000 1.045 218 Y CA -1.316 56.759 58.100 -0.041 0.000 1.028 218 Y CB 1.201 39.661 38.460 -0.000 0.000 1.297 218 Y HN 1.029 nan 8.280 nan 0.000 0.463 219 G N 0.770 109.618 108.800 0.080 0.000 3.086 219 G HA2 0.742 4.700 3.960 -0.004 0.000 0.282 219 G HA3 0.742 4.700 3.960 -0.004 0.000 0.282 219 G C -2.234 172.590 174.900 -0.127 0.000 1.343 219 G CA -1.100 44.063 45.100 0.105 0.000 0.895 219 G HN 0.491 nan 8.290 nan 0.000 0.557 220 F N -0.846 119.253 119.950 0.249 0.000 2.599 220 F HA 0.701 5.225 4.527 -0.005 0.000 0.311 220 F C -0.421 175.483 175.800 0.174 0.000 1.076 220 F CA -0.602 57.539 58.000 0.235 0.000 0.937 220 F CB 2.999 42.113 39.000 0.189 0.000 1.282 220 F HN 0.431 nan 8.300 nan 0.000 0.460 221 D N -0.778 119.814 120.400 0.320 0.000 2.692 221 D HA 0.446 5.083 4.640 -0.004 0.000 0.290 221 D C -1.364 174.997 176.300 0.102 0.000 1.281 221 D CA -0.235 53.892 54.000 0.211 0.000 0.804 221 D CB 2.239 43.185 40.800 0.242 0.000 1.331 221 D HN 0.558 nan 8.370 nan 0.000 0.432 222 T N -2.001 112.565 114.554 0.019 0.000 2.912 222 T HA 0.438 4.786 4.350 -0.004 0.000 0.288 222 T C 1.053 175.501 174.700 -0.419 0.000 1.030 222 T CA -0.512 61.514 62.100 -0.124 0.000 1.020 222 T CB 1.145 69.976 68.868 -0.062 0.000 1.056 222 T HN 0.433 nan 8.240 nan 0.000 0.480 223 c N 0.600 118.796 118.600 -0.673 0.000 2.492 223 c HA 0.468 5.036 4.570 -0.004 0.000 0.279 223 c C 2.445 176.235 174.090 -0.500 0.000 1.335 223 c CA 0.914 56.468 56.329 -1.291 0.000 1.734 223 c CB -1.469 40.339 42.510 -1.170 0.000 2.027 223 c HN 1.329 nan 8.230 nan 0.000 0.496 224 G N -0.512 108.188 108.800 -0.167 0.000 2.176 224 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.253 224 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.253 224 G C -0.090 174.971 174.900 0.268 0.000 0.979 224 G CA 0.725 45.879 45.100 0.090 0.000 0.641 224 G HN 0.938 nan 8.290 nan 0.000 0.530 225 Y N -4.222 116.076 120.300 -0.003 0.000 2.788 225 Y HA 0.747 5.294 4.550 -0.004 0.000 0.335 225 Y C -0.020 175.785 175.900 -0.158 0.000 1.287 225 Y CA -1.539 56.571 58.100 0.017 0.000 1.068 225 Y CB 0.550 38.985 38.460 -0.041 0.000 1.340 225 Y HN 1.001 nan 8.280 nan 0.000 0.449 226 A N 0.801 123.340 122.820 -0.468 0.000 2.906 226 A HA 0.371 4.689 4.320 -0.004 0.000 0.289 226 A C 0.901 178.109 177.584 -0.625 0.000 1.675 226 A CA 0.163 51.608 52.037 -0.987 0.000 1.372 226 A CB -1.728 16.698 19.000 -0.957 0.000 1.091 226 A HN 1.248 nan 8.150 nan 0.000 0.579 227 c N 0.041 118.171 118.600 -0.783 0.000 2.634 227 c HA 0.515 5.083 4.570 -0.004 0.000 0.268 227 c C 1.066 174.985 174.090 -0.285 0.000 1.322 227 c CA 0.350 56.237 56.329 -0.736 0.000 1.737 227 c CB -1.280 40.566 42.510 -1.108 0.000 1.976 227 c HN 0.668 nan 8.230 nan 0.000 0.547 228 S N -0.536 114.993 115.700 -0.285 0.000 2.752 228 S HA 0.286 4.754 4.470 -0.004 0.000 0.284 228 S C -0.365 174.043 174.600 -0.320 0.000 1.189 228 S CA -0.296 57.822 58.200 -0.138 0.000 0.835 228 S CB 0.863 64.167 63.200 0.174 0.000 1.192 228 S HN 0.345 nan 8.310 nan 0.000 0.506 229 D N 1.078 121.402 120.400 -0.126 0.000 2.309 229 D HA -0.113 4.525 4.640 -0.004 0.000 0.212 229 D C 1.601 177.842 176.300 -0.097 0.000 0.968 229 D CA 1.019 54.864 54.000 -0.259 0.000 0.882 229 D CB -0.342 40.190 40.800 -0.446 0.000 0.918 229 D HN 0.707 nan 8.370 nan 0.000 0.503 230 H N 0.743 119.875 119.070 0.104 0.000 2.422 230 H HA 0.001 4.555 4.556 -0.003 0.000 0.298 230 H C 1.852 177.312 175.328 0.219 0.000 1.098 230 H CA 1.330 57.524 56.048 0.242 0.000 1.315 230 H CB -0.438 29.431 29.762 0.178 0.000 1.382 230 H HN 0.068 nan 8.280 nan 0.000 0.523 231 A N 1.168 123.628 122.820 -0.599 0.000 1.969 231 A HA -0.115 4.202 4.320 -0.004 0.000 0.218 231 A C 2.673 180.192 177.584 -0.108 0.000 1.169 231 A CA 1.402 53.230 52.037 -0.347 0.000 0.635 231 A CB -0.562 17.971 19.000 -0.778 0.000 0.810 231 A HN 0.489 nan 8.150 nan 0.000 0.445 232 S N -1.036 114.529 115.700 -0.226 0.000 2.356 232 S HA -0.195 4.273 4.470 -0.004 0.000 0.223 232 S C 1.593 176.073 174.600 -0.200 0.000 1.032 232 S CA 1.390 59.415 58.200 -0.291 0.000 1.005 232 S CB -0.504 62.379 63.200 -0.528 0.000 0.867 232 S HN 0.812 nan 8.310 nan 0.000 0.449 233 W N 1.014 122.350 121.300 0.061 0.000 2.379 233 W HA -0.087 4.570 4.660 -0.004 0.000 0.307 233 W C 2.515 179.181 176.519 0.245 0.000 1.200 233 W CA 1.222 58.687 57.345 0.199 0.000 1.297 233 W CB -0.812 28.764 29.460 0.193 0.000 1.140 233 W HN 0.445 nan 8.180 nan 0.000 0.507 234 H N 0.414 119.704 119.070 0.367 0.000 2.289 234 H HA -0.198 4.355 4.556 -0.004 0.000 0.296 234 H C 1.707 177.136 175.328 0.168 0.000 1.091 234 H CA 2.586 58.799 56.048 0.274 0.000 1.274 234 H CB -0.594 29.344 29.762 0.294 0.000 1.364 234 H HN 0.146 nan 8.280 nan 0.000 0.490 235 N N -0.525 118.300 118.700 0.208 0.000 2.289 235 N HA -0.097 4.640 4.740 -0.004 0.000 0.184 235 N C 1.473 176.967 175.510 -0.027 0.000 1.016 235 N CA 0.499 53.600 53.050 0.084 0.000 0.872 235 N CB -0.056 38.487 38.487 0.093 0.000 0.973 235 N HN 0.446 nan 8.380 nan 0.000 0.433 236 A N 0.293 123.100 122.820 -0.022 0.000 2.238 236 A HA 0.332 4.650 4.320 -0.004 0.000 0.208 236 A C 1.505 178.904 177.584 -0.307 0.000 1.177 236 A CA 0.685 52.662 52.037 -0.100 0.000 0.804 236 A CB -0.266 18.739 19.000 0.007 0.000 0.823 236 A HN 0.333 nan 8.150 nan 0.000 0.482 237 G N -2.504 106.152 108.800 -0.241 0.000 2.141 237 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.231 237 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.231 237 G C -0.199 174.553 174.900 -0.247 0.000 0.984 237 G CA 0.228 45.151 45.100 -0.296 0.000 0.660 237 G HN 0.393 nan 8.290 nan 0.000 0.525 238 Y N 0.090 120.456 120.300 0.110 0.000 2.420 238 Y HA 0.578 5.126 4.550 -0.004 0.000 0.334 238 Y C -2.043 173.947 175.900 0.150 0.000 1.094 238 Y CA -2.890 55.299 58.100 0.147 0.000 1.126 238 Y CB 1.290 39.907 38.460 0.262 0.000 1.217 238 Y HN -0.074 nan 8.280 nan 0.000 0.462 239 P HA 0.305 nan 4.420 nan 0.000 0.271 239 P C -1.068 176.436 177.300 0.340 0.000 1.233 239 P CA 0.116 63.368 63.100 0.253 0.000 0.764 239 P CB 0.611 32.371 31.700 0.101 0.000 0.825 240 A N 2.801 125.932 122.820 0.519 0.000 2.479 240 A HA 0.942 5.259 4.320 -0.004 0.000 0.296 240 A C -1.193 176.697 177.584 0.509 0.000 1.121 240 A CA -0.586 51.790 52.037 0.565 0.000 0.743 240 A CB 1.822 21.147 19.000 0.541 0.000 1.323 240 A HN 0.524 nan 8.150 nan 0.000 0.415 241 A N 0.355 123.365 122.820 0.318 0.000 2.604 241 A HA 0.749 5.067 4.320 -0.004 0.000 0.295 241 A C -1.092 176.469 177.584 -0.039 0.000 1.067 241 A CA -0.110 51.912 52.037 -0.025 0.000 0.683 241 A CB 1.245 19.887 19.000 -0.597 0.000 1.281 241 A HN 1.540 nan 8.150 nan 0.000 0.407 242 M N 3.250 122.793 119.600 -0.095 0.000 2.073 242 M HA 0.371 4.849 4.480 -0.004 0.000 0.261 242 M C -2.855 173.436 176.300 -0.015 0.000 0.928 242 M CA -1.838 53.401 55.300 -0.102 0.000 1.006 242 M CB 2.083 34.466 32.600 -0.363 0.000 1.893 242 M HN 0.418 nan 8.290 nan 0.000 0.440 243 P HA 0.157 nan 4.420 nan 0.000 0.271 243 P C -1.409 175.954 177.300 0.105 0.000 1.226 243 P CA 0.180 63.161 63.100 -0.197 0.000 0.765 243 P CB 0.330 31.883 31.700 -0.245 0.000 0.835 244 F N 2.764 122.671 119.950 -0.071 0.000 2.575 244 F HA 0.246 4.771 4.527 -0.004 0.000 0.330 244 F C 1.697 177.522 175.800 0.041 0.000 1.056 244 F CA -1.153 56.806 58.000 -0.068 0.000 0.964 244 F CB 1.783 40.783 39.000 0.000 0.000 1.258 244 F HN 0.408 nan 8.300 nan 0.000 0.484 245 E N 0.731 120.422 120.200 -0.848 0.000 2.268 245 E HA 0.092 4.440 4.350 -0.004 0.000 0.195 245 E C -0.087 176.551 176.600 0.062 0.000 0.995 245 E CA 0.985 57.185 56.400 -0.333 0.000 0.836 245 E CB -0.005 29.439 29.700 -0.425 0.000 0.763 245 E HN 0.467 nan 8.360 nan 0.000 0.491 246 S N -1.069 114.590 115.700 -0.068 0.000 2.655 246 S HA 0.325 4.793 4.470 -0.004 0.000 0.266 246 S C -0.978 173.813 174.600 0.318 0.000 1.149 246 S CA -1.296 56.989 58.200 0.142 0.000 0.818 246 S CB 1.123 64.403 63.200 0.132 0.000 1.130 246 S HN -0.054 nan 8.310 nan 0.000 0.476 247 K N 0.393 120.959 120.400 0.277 0.000 2.469 247 K HA 0.214 4.531 4.320 -0.004 0.000 0.274 247 K C 0.634 177.511 176.600 0.462 0.000 0.983 247 K CA -0.185 56.302 56.287 0.334 0.000 0.974 247 K CB -0.174 32.458 32.500 0.220 0.000 0.913 247 K HN 0.660 nan 8.250 nan 0.000 0.493 248 F N 2.446 122.599 119.950 0.339 0.000 2.216 248 F HA -0.195 4.329 4.527 -0.005 0.000 0.300 248 F C 1.915 177.844 175.800 0.216 0.000 1.085 248 F CA 1.502 59.741 58.000 0.399 0.000 1.326 248 F CB -0.050 39.090 39.000 0.234 0.000 1.027 248 F HN 0.660 nan 8.300 nan 0.000 0.497 249 N N -0.215 118.575 118.700 0.151 0.000 2.520 249 N HA -0.140 4.598 4.740 -0.004 0.000 0.185 249 N C 0.354 175.784 175.510 -0.135 0.000 1.068 249 N CA 1.155 54.179 53.050 -0.044 0.000 0.911 249 N CB -0.074 38.439 38.487 0.043 0.000 0.961 249 N HN 0.276 nan 8.380 nan 0.000 0.446 250 D N -0.497 119.884 120.400 -0.033 0.000 2.433 250 D HA 0.016 4.653 4.640 -0.004 0.000 0.211 250 D C 0.144 176.474 176.300 0.051 0.000 1.114 250 D CA -0.214 53.791 54.000 0.008 0.000 0.837 250 D CB -0.051 40.802 40.800 0.090 0.000 0.984 250 D HN 0.353 nan 8.370 nan 0.000 0.505 251 Y N 0.844 121.157 120.300 0.022 0.000 2.335 251 Y HA 0.102 4.650 4.550 -0.004 0.000 0.348 251 Y C 0.574 176.322 175.900 -0.253 0.000 1.280 251 Y CA -1.371 56.708 58.100 -0.035 0.000 1.504 251 Y CB -0.402 38.072 38.460 0.023 0.000 1.366 251 Y HN -0.246 nan 8.280 nan 0.000 0.621 252 N N 3.469 122.046 118.700 -0.204 0.000 2.182 252 N HA -0.069 4.669 4.740 -0.004 0.000 0.283 252 N C -1.736 173.587 175.510 -0.311 0.000 1.380 252 N CA -0.688 51.855 53.050 -0.844 0.000 0.874 252 N CB 0.479 38.655 38.487 -0.518 0.000 1.190 252 N HN 0.544 nan 8.380 nan 0.000 0.494 253 P HA -0.075 nan 4.420 nan 0.000 0.237 253 P C 0.136 177.374 177.300 -0.103 0.000 1.178 253 P CA 0.952 63.940 63.100 -0.186 0.000 0.766 253 P CB 0.288 31.896 31.700 -0.153 0.000 0.876 254 R N 0.006 120.435 120.500 -0.120 0.000 2.362 254 R HA 0.235 4.573 4.340 -0.004 0.000 0.227 254 R C 1.200 177.501 176.300 0.003 0.000 0.905 254 R CA -0.393 55.679 56.100 -0.046 0.000 1.067 254 R CB -0.293 29.981 30.300 -0.044 0.000 1.078 254 R HN 0.295 nan 8.270 nan 0.000 0.516 255 I N -1.176 119.403 120.570 0.015 0.000 2.813 255 I HA -0.071 4.096 4.170 -0.004 0.000 0.287 255 I C 0.047 176.280 176.117 0.195 0.000 1.196 255 I CA 0.372 61.728 61.300 0.093 0.000 1.421 255 I CB 0.116 38.148 38.000 0.054 0.000 1.365 255 I HN 0.454 nan 8.210 nan 0.000 0.591 256 H N 0.488 119.571 119.070 0.021 0.000 2.936 256 H HA -0.165 4.389 4.556 -0.004 0.000 0.276 256 H C -0.015 175.317 175.328 0.007 0.000 1.216 256 H CA 0.634 56.693 56.048 0.019 0.000 1.132 256 H CB -1.587 28.193 29.762 0.031 0.000 1.303 256 H HN 1.008 nan 8.280 nan 0.000 0.370 257 T N -3.842 110.775 114.554 0.105 0.000 2.887 257 T HA 0.317 4.665 4.350 -0.004 0.000 0.292 257 T C 1.525 176.241 174.700 0.027 0.000 1.087 257 T CA -0.163 61.969 62.100 0.054 0.000 1.009 257 T CB 1.984 70.879 68.868 0.045 0.000 1.203 257 T HN 0.141 nan 8.240 nan 0.000 0.518 258 T N -0.985 113.579 114.554 0.016 0.000 2.946 258 T HA -0.105 4.243 4.350 -0.004 0.000 0.271 258 T C 1.258 175.964 174.700 0.010 0.000 1.104 258 T CA 0.915 63.019 62.100 0.007 0.000 1.114 258 T CB -0.361 68.510 68.868 0.005 0.000 0.867 258 T HN 0.564 nan 8.240 nan 0.000 0.513 259 Q N 0.903 120.711 119.800 0.014 0.000 2.280 259 Q HA 0.170 4.508 4.340 -0.004 0.000 0.201 259 Q C 0.185 176.192 176.000 0.013 0.000 0.890 259 Q CA 0.063 55.873 55.803 0.012 0.000 0.947 259 Q CB 0.053 28.797 28.738 0.009 0.000 1.081 259 Q HN 0.544 nan 8.270 nan 0.000 0.502 260 D N 2.522 122.933 120.400 0.018 0.000 2.541 260 D HA -0.002 4.636 4.640 -0.004 0.000 0.231 260 D C -0.359 175.953 176.300 0.020 0.000 1.163 260 D CA 0.220 54.232 54.000 0.020 0.000 1.077 260 D CB -0.027 40.796 40.800 0.038 0.000 1.110 260 D HN 0.085 nan 8.370 nan 0.000 0.499 261 T N -0.893 113.674 114.554 0.021 0.000 2.942 261 T HA 0.238 4.586 4.350 -0.004 0.000 0.289 261 T C 1.144 175.862 174.700 0.031 0.000 1.044 261 T CA -0.971 61.141 62.100 0.020 0.000 1.023 261 T CB 1.457 70.334 68.868 0.015 0.000 1.123 261 T HN 0.040 nan 8.240 nan 0.000 0.512 262 L N 1.709 122.948 121.223 0.026 0.000 2.079 262 L HA 0.112 4.449 4.340 -0.004 0.000 0.210 262 L C 2.725 179.619 176.870 0.041 0.000 1.081 262 L CA 2.426 57.287 54.840 0.035 0.000 0.752 262 L CB -1.491 40.584 42.059 0.027 0.000 0.896 262 L HN 0.946 nan 8.230 nan 0.000 0.433 263 A N -0.417 122.422 122.820 0.032 0.000 1.917 263 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 263 A C 1.993 179.606 177.584 0.048 0.000 1.182 263 A CA 2.092 54.148 52.037 0.032 0.000 0.633 263 A CB -0.719 18.295 19.000 0.022 0.000 0.819 263 A HN 0.638 nan 8.150 nan 0.000 0.448 264 N N -0.433 118.302 118.700 0.059 0.000 2.398 264 N HA 0.086 4.824 4.740 -0.004 0.000 0.188 264 N C 0.712 176.323 175.510 0.169 0.000 1.122 264 N CA 0.488 53.593 53.050 0.091 0.000 0.866 264 N CB 0.174 38.697 38.487 0.060 0.000 0.970 264 N HN 0.415 nan 8.380 nan 0.000 0.462 265 S N 0.082 115.865 115.700 0.139 0.000 2.430 265 S HA 0.107 4.574 4.470 -0.004 0.000 0.246 265 S C -0.147 174.515 174.600 0.105 0.000 1.155 265 S CA -0.376 57.933 58.200 0.181 0.000 1.054 265 S CB 0.458 63.730 63.200 0.121 0.000 1.154 265 S HN 0.105 nan 8.310 nan 0.000 0.482 266 D N 1.478 121.924 120.400 0.077 0.000 2.473 266 D HA 0.401 5.039 4.640 -0.004 0.000 0.226 266 D C -2.133 174.197 176.300 0.050 0.000 1.089 266 D CA -2.296 51.729 54.000 0.042 0.000 0.883 266 D CB 1.239 42.067 40.800 0.046 0.000 1.029 266 D HN -0.055 nan 8.370 nan 0.000 0.517 267 P HA -0.040 nan 4.420 nan 0.000 0.233 267 P C 1.211 178.531 177.300 0.033 0.000 1.167 267 P CA 0.766 63.886 63.100 0.035 0.000 0.770 267 P CB 0.073 31.789 31.700 0.026 0.000 0.837 268 T N -4.704 109.869 114.554 0.032 0.000 3.023 268 T HA 0.141 4.488 4.350 -0.004 0.000 0.266 268 T C 1.712 176.439 174.700 0.045 0.000 1.093 268 T CA 0.863 62.983 62.100 0.032 0.000 1.129 268 T CB -1.302 67.581 68.868 0.026 0.000 0.899 268 T HN 0.206 nan 8.240 nan 0.000 0.491 269 G N 0.570 109.406 108.800 0.059 0.000 2.155 269 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.257 269 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.257 269 G C 1.063 176.015 174.900 0.087 0.000 0.983 269 G CA 0.687 45.832 45.100 0.075 0.000 0.676 269 G HN 0.571 nan 8.290 nan 0.000 0.528 270 S N -0.645 115.106 115.700 0.085 0.000 2.370 270 S HA -0.133 4.334 4.470 -0.004 0.000 0.226 270 S C 1.834 176.517 174.600 0.137 0.000 1.033 270 S CA 1.799 60.051 58.200 0.087 0.000 1.011 270 S CB -0.284 62.957 63.200 0.068 0.000 0.852 270 S HN 0.764 nan 8.310 nan 0.000 0.457 271 H N 1.585 120.691 119.070 0.061 0.000 2.326 271 H HA 0.129 4.683 4.556 -0.004 0.000 0.301 271 H C 2.146 177.620 175.328 0.243 0.000 1.081 271 H CA 1.578 57.698 56.048 0.119 0.000 1.334 271 H CB -0.652 29.166 29.762 0.093 0.000 1.385 271 H HN 0.307 nan 8.280 nan 0.000 0.504 272 A N 0.792 123.725 122.820 0.189 0.000 1.972 272 A HA -0.191 4.126 4.320 -0.004 0.000 0.219 272 A C 2.301 179.978 177.584 0.155 0.000 1.169 272 A CA 1.737 53.868 52.037 0.156 0.000 0.635 272 A CB -0.606 18.448 19.000 0.090 0.000 0.810 272 A HN 0.498 nan 8.150 nan 0.000 0.446 273 K N 0.111 120.572 120.400 0.101 0.000 2.113 273 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 273 K C 1.919 178.532 176.600 0.023 0.000 1.047 273 K CA 1.888 58.212 56.287 0.061 0.000 0.928 273 K CB -0.175 32.352 32.500 0.044 0.000 0.716 273 K HN 0.520 nan 8.250 nan 0.000 0.446 274 K N -0.356 120.023 120.400 -0.034 0.000 2.032 274 K HA -0.148 4.170 4.320 -0.004 0.000 0.209 274 K C 1.986 178.426 176.600 -0.267 0.000 1.048 274 K CA 1.931 58.095 56.287 -0.205 0.000 0.927 274 K CB -0.254 31.999 32.500 -0.411 0.000 0.712 274 K HN 0.104 nan 8.250 nan 0.000 0.441 275 F N 1.111 120.978 119.950 -0.139 0.000 2.234 275 F HA -0.132 4.392 4.527 -0.005 0.000 0.299 275 F C 2.523 178.298 175.800 -0.043 0.000 1.087 275 F CA 1.054 58.983 58.000 -0.117 0.000 1.340 275 F CB -0.719 38.194 39.000 -0.145 0.000 1.031 275 F HN -0.008 nan 8.300 nan 0.000 0.500 276 T N -0.627 114.014 114.554 0.144 0.000 2.777 276 T HA -0.196 4.152 4.350 -0.004 0.000 0.266 276 T C 1.892 176.630 174.700 0.063 0.000 1.040 276 T CA 1.332 63.494 62.100 0.102 0.000 1.141 276 T CB -0.324 68.594 68.868 0.084 0.000 0.868 276 T HN 0.317 nan 8.240 nan 0.000 0.444 277 Q N 0.140 119.955 119.800 0.024 0.000 2.119 277 Q HA -0.011 4.327 4.340 -0.004 0.000 0.201 277 Q C 2.329 178.332 176.000 0.006 0.000 0.972 277 Q CA 0.835 56.641 55.803 0.004 0.000 0.847 277 Q CB -0.325 28.405 28.738 -0.013 0.000 0.903 277 Q HN 0.298 nan 8.270 nan 0.000 0.433 278 L N 0.552 121.771 121.223 -0.006 0.000 2.017 278 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 278 L C 2.120 179.050 176.870 0.100 0.000 1.073 278 L CA 2.294 57.144 54.840 0.016 0.000 0.745 278 L CB -1.077 40.950 42.059 -0.053 0.000 0.894 278 L HN 0.172 nan 8.230 nan 0.000 0.432 279 G N -0.629 108.245 108.800 0.123 0.000 2.422 279 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.218 279 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.218 279 G C 1.592 176.637 174.900 0.242 0.000 1.146 279 G CA 1.004 46.233 45.100 0.214 0.000 0.769 279 G HN 0.419 nan 8.290 nan 0.000 0.547 280 L N 1.233 122.531 121.223 0.125 0.000 2.027 280 L HA 0.232 4.569 4.340 -0.004 0.000 0.206 280 L C 3.093 179.962 176.870 -0.003 0.000 1.074 280 L CA 2.113 56.986 54.840 0.056 0.000 0.745 280 L CB -0.753 41.317 42.059 0.019 0.000 0.898 280 L HN 0.219 nan 8.230 nan 0.000 0.433 281 A N -1.040 121.765 122.820 -0.025 0.000 1.883 281 A HA -0.327 3.991 4.320 -0.004 0.000 0.217 281 A C 2.324 179.938 177.584 0.049 0.000 1.186 281 A CA 2.078 54.049 52.037 -0.111 0.000 0.624 281 A CB -1.368 17.569 19.000 -0.105 0.000 0.822 281 A HN 0.685 nan 8.150 nan 0.000 0.444 282 Y N 0.716 121.045 120.300 0.048 0.000 2.097 282 Y HA -0.155 4.393 4.550 -0.004 0.000 0.282 282 Y C 2.621 178.597 175.900 0.126 0.000 1.152 282 Y CA 1.586 59.781 58.100 0.158 0.000 1.136 282 Y CB -0.758 37.828 38.460 0.210 0.000 0.975 282 Y HN 0.308 nan 8.280 nan 0.000 0.498 283 A N 0.660 123.442 122.820 -0.063 0.000 1.883 283 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 283 A C 2.333 179.837 177.584 -0.132 0.000 1.186 283 A CA 2.253 54.182 52.037 -0.181 0.000 0.624 283 A CB -1.237 17.756 19.000 -0.011 0.000 0.822 283 A HN 0.609 nan 8.150 nan 0.000 0.444 284 I N -0.678 119.783 120.570 -0.183 0.000 2.142 284 I HA -0.211 3.956 4.170 -0.004 0.000 0.240 284 I C 2.618 178.720 176.117 -0.024 0.000 1.078 284 I CA 1.364 62.551 61.300 -0.188 0.000 1.343 284 I CB -0.421 37.381 38.000 -0.330 0.000 1.046 284 I HN 0.299 nan 8.210 nan 0.000 0.405 285 E N 0.505 120.698 120.200 -0.013 0.000 2.031 285 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 285 E C 2.277 178.913 176.600 0.059 0.000 0.994 285 E CA 1.350 57.798 56.400 0.080 0.000 0.800 285 E CB -0.230 29.601 29.700 0.217 0.000 0.752 285 E HN 0.379 nan 8.360 nan 0.000 0.447 286 M N -0.194 119.399 119.600 -0.012 0.000 2.229 286 M HA -0.037 4.441 4.480 -0.004 0.000 0.264 286 M C 2.305 178.528 176.300 -0.129 0.000 1.063 286 M CA 1.211 56.434 55.300 -0.129 0.000 1.114 286 M CB -1.243 31.149 32.600 -0.347 0.000 1.387 286 M HN 0.108 nan 8.290 nan 0.000 0.420 287 G N -0.892 107.868 108.800 -0.067 0.000 2.448 287 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.218 287 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.218 287 G C 1.597 176.493 174.900 -0.007 0.000 1.135 287 G CA 0.780 45.883 45.100 0.006 0.000 0.784 287 G HN 0.486 nan 8.290 nan 0.000 0.543 288 S N 0.100 115.824 115.700 0.039 0.000 2.528 288 S HA 0.504 4.972 4.470 -0.004 0.000 0.219 288 S C 1.175 175.757 174.600 -0.028 0.000 0.985 288 S CA 0.205 58.410 58.200 0.007 0.000 0.914 288 S CB 0.305 63.530 63.200 0.041 0.000 0.776 288 S HN 0.600 nan 8.310 nan 0.000 0.526 289 A N 1.881 124.679 122.820 -0.037 0.000 2.264 289 A HA 0.720 5.037 4.320 -0.004 0.000 0.304 289 A C 0.388 177.928 177.584 -0.074 0.000 1.100 289 A CA -0.444 51.565 52.037 -0.046 0.000 0.839 289 A CB 0.619 19.596 19.000 -0.039 0.000 1.121 289 A HN 0.315 nan 8.150 nan 0.000 0.496 290 T N -2.362 112.151 114.554 -0.067 0.000 2.816 290 T HA 0.816 5.164 4.350 -0.004 0.000 0.299 290 T C 0.153 174.816 174.700 -0.061 0.000 1.230 290 T CA -0.017 62.038 62.100 -0.075 0.000 1.007 290 T CB 1.056 69.881 68.868 -0.073 0.000 1.289 290 T HN 2.658 nan 8.240 nan 0.000 0.508 291 G N 0.000 108.765 108.800 -0.059 0.000 5.446 291 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 291 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 291 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925