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 3ii9_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPNH GXXXXSMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDEDGRDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGGNG DATA SEQUENCE ISDEFGVARH LVNLEVVNTY EGTHDIHALI LGRAQTGIQA FF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.658 177.584 0.124 0.000 1.274 4 A CA 0.000 52.089 52.037 0.087 0.000 0.836 4 A CB 0.000 19.052 19.000 0.087 0.000 0.831 5 T N -0.836 113.810 114.554 0.152 0.000 2.882 5 T HA 0.611 4.960 4.350 -0.003 0.000 0.287 5 T C -0.207 174.680 174.700 0.312 0.000 0.992 5 T CA -0.341 61.868 62.100 0.181 0.000 1.076 5 T CB 0.526 69.458 68.868 0.106 0.000 0.961 5 T HN 1.137 nan 8.240 nan 0.000 0.490 6 F N 3.405 123.430 119.950 0.126 0.000 2.427 6 F HA 0.327 4.853 4.527 -0.002 0.000 0.352 6 F C 0.601 176.502 175.800 0.170 0.000 1.100 6 F CA -0.686 57.417 58.000 0.171 0.000 1.191 6 F CB 0.580 39.662 39.000 0.137 0.000 1.128 6 F HN 0.664 nan 8.300 nan 0.000 0.533 7 H N 8.305 127.064 119.070 -0.519 0.000 2.661 7 H HA -0.003 4.552 4.556 -0.003 0.000 0.290 7 H C 0.538 175.325 175.328 -0.902 0.000 1.082 7 H CA -0.571 55.142 56.048 -0.559 0.000 1.234 7 H CB 0.391 29.938 29.762 -0.358 0.000 1.387 7 H HN 0.935 nan 8.280 nan 0.000 0.476 8 W N 4.613 125.490 121.300 -0.705 0.000 2.374 8 W HA -0.140 4.519 4.660 -0.002 0.000 0.288 8 W C 0.490 176.967 176.519 -0.070 0.000 1.218 8 W CA 1.120 58.173 57.345 -0.486 0.000 1.245 8 W CB -0.260 29.161 29.460 -0.066 0.000 1.126 8 W HN 0.473 nan 8.180 nan 0.000 0.545 9 D N 0.003 119.872 120.400 -0.885 0.000 2.349 9 D HA -0.071 4.567 4.640 -0.003 0.000 0.215 9 D C -0.229 175.956 176.300 -0.191 0.000 1.016 9 D CA 0.500 54.033 54.000 -0.778 0.000 0.870 9 D CB -0.488 39.388 40.800 -1.540 0.000 0.917 9 D HN 0.127 nan 8.370 nan 0.000 0.524 10 D N -0.514 119.789 120.400 -0.162 0.000 3.118 10 D HA 0.188 4.826 4.640 -0.003 0.000 0.259 10 D C -2.177 174.074 176.300 -0.082 0.000 1.292 10 D CA -1.434 52.523 54.000 -0.072 0.000 0.784 10 D CB 1.165 41.898 40.800 -0.112 0.000 1.413 10 D HN -0.217 nan 8.370 nan 0.000 0.583 11 P HA -0.030 nan 4.420 nan 0.000 0.216 11 P C 1.215 178.556 177.300 0.068 0.000 1.150 11 P CA 0.891 64.009 63.100 0.031 0.000 0.837 11 P CB 0.300 32.134 31.700 0.223 0.000 0.786 12 L N -1.239 120.004 121.223 0.034 0.000 2.629 12 L HA 0.181 4.520 4.340 -0.003 0.000 0.230 12 L C 0.252 177.104 176.870 -0.029 0.000 1.151 12 L CA -0.195 54.655 54.840 0.017 0.000 0.924 12 L CB -0.613 41.456 42.059 0.018 0.000 1.137 12 L HN -0.088 nan 8.230 nan 0.000 0.457 13 L N -0.197 120.977 121.223 -0.082 0.000 3.713 13 L HA -0.266 4.073 4.340 -0.003 0.000 0.499 13 L C 1.513 178.338 176.870 -0.076 0.000 1.281 13 L CA -0.279 54.476 54.840 -0.142 0.000 0.796 13 L CB -1.274 40.678 42.059 -0.178 0.000 1.535 13 L HN 0.287 nan 8.230 nan 0.000 0.851 14 L N 0.839 122.036 121.223 -0.043 0.000 2.081 14 L HA -0.213 4.126 4.340 -0.003 0.000 0.212 14 L C 2.029 178.897 176.870 -0.004 0.000 1.080 14 L CA 2.692 57.532 54.840 0.000 0.000 0.754 14 L CB -0.277 41.802 42.059 0.032 0.000 0.893 14 L HN 0.544 nan 8.230 nan 0.000 0.433 15 D N -1.122 119.255 120.400 -0.039 0.000 2.158 15 D HA -0.257 4.381 4.640 -0.003 0.000 0.197 15 D C 2.017 178.292 176.300 -0.040 0.000 0.995 15 D CA 1.481 55.455 54.000 -0.044 0.000 0.846 15 D CB -0.018 40.735 40.800 -0.078 0.000 0.941 15 D HN 0.570 nan 8.370 nan 0.000 0.456 16 Q N -0.959 118.808 119.800 -0.055 0.000 2.451 16 Q HA 0.045 4.384 4.340 -0.003 0.000 0.206 16 Q C 1.459 177.449 176.000 -0.016 0.000 0.947 16 Q CA 0.315 56.093 55.803 -0.042 0.000 0.937 16 Q CB 0.286 28.987 28.738 -0.061 0.000 1.025 16 Q HN 0.476 nan 8.270 nan 0.000 0.511 17 Q N -0.170 119.629 119.800 -0.002 0.000 2.319 17 Q HA 0.169 4.508 4.340 -0.003 0.000 0.202 17 Q C -0.121 175.899 176.000 0.034 0.000 0.896 17 Q CA 0.064 55.878 55.803 0.019 0.000 0.942 17 Q CB 0.612 29.368 28.738 0.030 0.000 1.083 17 Q HN 0.272 nan 8.270 nan 0.000 0.510 18 L N 0.568 121.806 121.223 0.026 0.000 2.343 18 L HA 0.539 4.878 4.340 -0.003 0.000 0.275 18 L C 0.177 177.055 176.870 0.013 0.000 1.056 18 L CA -1.018 53.839 54.840 0.028 0.000 0.804 18 L CB 1.013 43.085 42.059 0.022 0.000 1.203 18 L HN 0.012 nan 8.230 nan 0.000 0.440 19 A N 1.221 124.048 122.820 0.013 0.000 2.346 19 A HA 0.372 4.691 4.320 -0.003 0.000 0.252 19 A C 1.036 178.618 177.584 -0.004 0.000 1.089 19 A CA 0.471 52.510 52.037 0.004 0.000 0.797 19 A CB -0.031 18.973 19.000 0.006 0.000 1.047 19 A HN 0.953 nan 8.150 nan 0.000 0.494 20 D N 0.444 120.840 120.400 -0.007 0.000 2.123 20 D HA -0.214 4.424 4.640 -0.003 0.000 0.196 20 D C 1.349 177.641 176.300 -0.014 0.000 0.992 20 D CA 1.887 55.881 54.000 -0.011 0.000 0.833 20 D CB -0.714 40.079 40.800 -0.011 0.000 0.954 20 D HN 0.791 nan 8.370 nan 0.000 0.455 21 D N 0.284 120.676 120.400 -0.014 0.000 2.178 21 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 21 D C 1.711 177.998 176.300 -0.022 0.000 0.980 21 D CA 1.424 55.413 54.000 -0.019 0.000 0.842 21 D CB -0.637 40.151 40.800 -0.020 0.000 0.948 21 D HN 0.649 nan 8.370 nan 0.000 0.472 22 E N 0.364 120.552 120.200 -0.019 0.000 2.072 22 E HA -0.033 4.315 4.350 -0.003 0.000 0.190 22 E C 2.428 179.011 176.600 -0.028 0.000 0.982 22 E CA 0.461 56.845 56.400 -0.026 0.000 0.803 22 E CB 0.006 29.696 29.700 -0.016 0.000 0.755 22 E HN 0.230 nan 8.360 nan 0.000 0.453 23 R N 0.197 120.685 120.500 -0.021 0.000 2.127 23 R HA -0.091 4.247 4.340 -0.003 0.000 0.238 23 R C 2.318 178.603 176.300 -0.024 0.000 1.134 23 R CA 1.293 57.379 56.100 -0.024 0.000 0.975 23 R CB -0.176 30.109 30.300 -0.024 0.000 0.865 23 R HN 0.248 nan 8.270 nan 0.000 0.447 24 M N -0.184 119.404 119.600 -0.021 0.000 2.132 24 M HA -0.128 4.350 4.480 -0.003 0.000 0.263 24 M C 2.259 178.551 176.300 -0.014 0.000 1.065 24 M CA 1.291 56.581 55.300 -0.017 0.000 1.122 24 M CB -0.081 32.509 32.600 -0.017 0.000 1.365 24 M HN -0.013 nan 8.290 nan 0.000 0.411 25 V N 0.254 120.155 119.914 -0.022 0.000 2.307 25 V HA -0.266 3.853 4.120 -0.003 0.000 0.245 25 V C 2.419 178.505 176.094 -0.014 0.000 1.045 25 V CA 1.858 64.144 62.300 -0.024 0.000 1.024 25 V CB -0.866 30.934 31.823 -0.039 0.000 0.651 25 V HN 0.480 nan 8.190 nan 0.000 0.449 26 R N 0.144 120.631 120.500 -0.022 0.000 2.091 26 R HA -0.214 4.125 4.340 -0.003 0.000 0.238 26 R C 1.991 178.309 176.300 0.031 0.000 1.136 26 R CA 2.247 58.342 56.100 -0.008 0.000 0.959 26 R CB -0.386 29.900 30.300 -0.024 0.000 0.856 26 R HN 0.503 nan 8.270 nan 0.000 0.437 27 D N 0.105 120.513 120.400 0.013 0.000 2.144 27 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 27 D C 1.702 178.050 176.300 0.080 0.000 0.978 27 D CA 1.335 55.354 54.000 0.031 0.000 0.833 27 D CB -0.198 40.599 40.800 -0.005 0.000 0.961 27 D HN 0.384 nan 8.370 nan 0.000 0.470 28 A N 1.022 123.872 122.820 0.051 0.000 1.898 28 A HA -0.019 4.299 4.320 -0.003 0.000 0.216 28 A C 2.300 179.938 177.584 0.090 0.000 1.181 28 A CA 2.073 54.144 52.037 0.056 0.000 0.620 28 A CB -0.673 18.338 19.000 0.019 0.000 0.819 28 A HN 0.228 nan 8.150 nan 0.000 0.442 29 A N -0.989 121.881 122.820 0.084 0.000 1.898 29 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 29 A C 2.000 179.668 177.584 0.140 0.000 1.181 29 A CA 2.014 54.115 52.037 0.107 0.000 0.620 29 A CB -0.884 18.155 19.000 0.065 0.000 0.819 29 A HN 0.786 nan 8.150 nan 0.000 0.442 30 H N -0.058 119.035 119.070 0.038 0.000 2.321 30 H HA 0.002 4.557 4.556 -0.003 0.000 0.300 30 H C 2.176 177.514 175.328 0.017 0.000 1.087 30 H CA 2.107 58.169 56.048 0.024 0.000 1.319 30 H CB -0.212 29.557 29.762 0.011 0.000 1.379 30 H HN 0.387 nan 8.280 nan 0.000 0.501 31 A N -0.186 122.707 122.820 0.121 0.000 1.902 31 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 31 A C 2.362 179.942 177.584 -0.007 0.000 1.181 31 A CA 1.685 53.752 52.037 0.049 0.000 0.623 31 A CB -1.379 17.676 19.000 0.092 0.000 0.818 31 A HN 0.735 nan 8.150 nan 0.000 0.443 32 Y N 0.327 120.593 120.300 -0.057 0.000 2.133 32 Y HA -0.035 4.513 4.550 -0.003 0.000 0.287 32 Y C 2.666 178.495 175.900 -0.118 0.000 1.134 32 Y CA 1.508 59.561 58.100 -0.079 0.000 1.133 32 Y CB -0.422 37.997 38.460 -0.069 0.000 0.987 32 Y HN 0.311 nan 8.280 nan 0.000 0.502 33 A N 0.324 123.004 122.820 -0.234 0.000 1.877 33 A HA -0.221 4.098 4.320 -0.003 0.000 0.216 33 A C 2.064 179.444 177.584 -0.341 0.000 1.186 33 A CA 1.891 53.741 52.037 -0.313 0.000 0.620 33 A CB -0.683 18.249 19.000 -0.112 0.000 0.822 33 A HN 0.573 nan 8.150 nan 0.000 0.443 34 Q N -0.709 118.891 119.800 -0.333 0.000 2.123 34 Q HA -0.072 4.266 4.340 -0.003 0.000 0.199 34 Q C 2.168 178.029 176.000 -0.233 0.000 0.966 34 Q CA 1.495 57.122 55.803 -0.294 0.000 0.845 34 Q CB -0.785 27.713 28.738 -0.400 0.000 0.907 34 Q HN 0.658 nan 8.270 nan 0.000 0.439 35 G N 0.691 109.345 108.800 -0.243 0.000 2.408 35 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.215 35 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.215 35 G C 1.532 176.287 174.900 -0.242 0.000 1.156 35 G CA 0.337 45.322 45.100 -0.191 0.000 0.793 35 G HN 0.128 nan 8.290 nan 0.000 0.535 36 K N -0.530 119.611 120.400 -0.431 0.000 2.436 36 K HA 0.381 4.699 4.320 -0.003 0.000 0.198 36 K C 2.186 178.500 176.600 -0.477 0.000 1.174 36 K CA 0.015 56.021 56.287 -0.468 0.000 0.951 36 K CB 0.281 32.380 32.500 -0.669 0.000 1.040 36 K HN 0.296 nan 8.250 nan 0.000 0.536 37 L N 0.250 121.140 121.223 -0.554 0.000 2.286 37 L HA 0.183 4.522 4.340 -0.003 0.000 0.203 37 L C 2.400 179.154 176.870 -0.192 0.000 1.068 37 L CA 0.726 55.270 54.840 -0.493 0.000 0.811 37 L CB -0.495 41.184 42.059 -0.633 0.000 0.989 37 L HN -0.041 nan 8.230 nan 0.000 0.467 38 A N 1.137 123.862 122.820 -0.159 0.000 1.908 38 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 38 A C -0.096 177.461 177.584 -0.045 0.000 1.181 38 A CA 1.769 53.766 52.037 -0.067 0.000 0.627 38 A CB -1.803 17.146 19.000 -0.085 0.000 0.818 38 A HN 0.288 nan 8.150 nan 0.000 0.445 39 P HA -0.065 nan 4.420 nan 0.000 0.223 39 P C 1.314 178.604 177.300 -0.015 0.000 1.151 39 P CA 0.952 64.026 63.100 -0.043 0.000 0.787 39 P CB -0.021 31.644 31.700 -0.059 0.000 0.788 40 R N -1.158 119.339 120.500 -0.004 0.000 2.173 40 R HA 0.072 4.411 4.340 -0.003 0.000 0.208 40 R C 2.114 178.482 176.300 0.113 0.000 1.035 40 R CA 0.260 56.391 56.100 0.052 0.000 1.004 40 R CB -0.880 29.456 30.300 0.060 0.000 0.917 40 R HN 0.059 nan 8.270 nan 0.000 0.462 41 V N 0.785 120.783 119.914 0.139 0.000 2.427 41 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 41 V C 1.664 177.797 176.094 0.064 0.000 1.051 41 V CA 2.188 64.585 62.300 0.162 0.000 1.048 41 V CB -0.127 31.793 31.823 0.161 0.000 0.666 41 V HN 0.331 nan 8.190 nan 0.000 0.456 42 T N -0.159 114.405 114.554 0.017 0.000 2.708 42 T HA -0.219 4.130 4.350 -0.003 0.000 0.266 42 T C 1.793 176.482 174.700 -0.018 0.000 1.037 42 T CA 1.958 64.053 62.100 -0.007 0.000 1.146 42 T CB -0.250 68.605 68.868 -0.022 0.000 0.865 42 T HN 0.711 nan 8.240 nan 0.000 0.435 43 E N 0.899 121.056 120.200 -0.071 0.000 2.072 43 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 43 E C 2.452 178.916 176.600 -0.226 0.000 0.985 43 E CA 0.906 57.158 56.400 -0.247 0.000 0.801 43 E CB -0.205 29.381 29.700 -0.190 0.000 0.750 43 E HN 0.445 nan 8.360 nan 0.000 0.452 44 A N 0.738 123.547 122.820 -0.018 0.000 1.908 44 A HA -0.196 4.123 4.320 -0.003 0.000 0.218 44 A C 2.009 179.625 177.584 0.053 0.000 1.181 44 A CA 1.415 53.486 52.037 0.057 0.000 0.627 44 A CB -0.933 18.146 19.000 0.131 0.000 0.818 44 A HN 0.509 nan 8.150 nan 0.000 0.445 45 F N 0.135 120.038 119.950 -0.078 0.000 2.146 45 F HA -0.084 4.441 4.527 -0.003 0.000 0.298 45 F C 2.411 178.190 175.800 -0.035 0.000 1.096 45 F CA 1.834 59.794 58.000 -0.068 0.000 1.275 45 F CB -0.149 38.795 39.000 -0.093 0.000 1.008 45 F HN 0.189 nan 8.300 nan 0.000 0.480 46 R N -0.538 120.028 120.500 0.111 0.000 2.073 46 R HA -0.175 4.164 4.340 -0.003 0.000 0.234 46 R C 1.862 178.208 176.300 0.077 0.000 1.134 46 R CA 2.230 58.361 56.100 0.053 0.000 0.952 46 R CB -0.666 29.616 30.300 -0.030 0.000 0.850 46 R HN 0.469 nan 8.270 nan 0.000 0.433 47 H N -0.837 118.246 119.070 0.021 0.000 2.548 47 H HA 0.079 4.634 4.556 -0.003 0.000 0.265 47 H C -0.192 175.136 175.328 0.001 0.000 0.969 47 H CA 0.216 56.269 56.048 0.008 0.000 1.155 47 H CB 0.362 30.139 29.762 0.026 0.000 1.394 47 H HN 0.316 nan 8.280 nan 0.000 0.570 48 E N 1.362 121.608 120.200 0.077 0.000 2.257 48 E HA -0.190 4.159 4.350 -0.003 0.000 0.217 48 E C -0.878 175.815 176.600 0.155 0.000 1.248 48 E CA 0.450 56.883 56.400 0.055 0.000 0.691 48 E CB -0.684 29.074 29.700 0.096 0.000 1.185 48 E HN 0.359 nan 8.360 nan 0.000 0.377 49 T N -0.347 114.287 114.554 0.133 0.000 2.812 49 T HA 0.724 5.073 4.350 -0.003 0.000 0.294 49 T C -1.251 173.538 174.700 0.149 0.000 1.159 49 T CA 0.309 62.507 62.100 0.163 0.000 1.008 49 T CB 2.124 71.095 68.868 0.173 0.000 1.289 49 T HN 0.116 nan 8.240 nan 0.000 0.514 50 T N 2.026 116.683 114.554 0.171 0.000 2.956 50 T HA 0.405 4.753 4.350 -0.003 0.000 0.312 50 T C -1.653 173.165 174.700 0.197 0.000 1.151 50 T CA -0.780 61.442 62.100 0.203 0.000 1.024 50 T CB 1.658 70.658 68.868 0.222 0.000 1.140 50 T HN 0.562 nan 8.240 nan 0.000 0.473 51 D N 1.672 122.188 120.400 0.193 0.000 2.339 51 D HA 0.435 5.074 4.640 -0.003 0.000 0.241 51 D C 1.155 177.572 176.300 0.196 0.000 1.183 51 D CA -0.578 53.520 54.000 0.163 0.000 0.859 51 D CB 1.195 42.068 40.800 0.122 0.000 1.067 51 D HN 0.623 nan 8.370 nan 0.000 0.484 52 A N 3.949 126.900 122.820 0.219 0.000 2.125 52 A HA -0.044 4.275 4.320 -0.003 0.000 0.219 52 A C 2.066 179.833 177.584 0.306 0.000 1.156 52 A CA 1.498 53.720 52.037 0.307 0.000 0.671 52 A CB -0.372 18.759 19.000 0.219 0.000 0.794 52 A HN 0.644 nan 8.150 nan 0.000 0.459 53 A N 0.086 123.022 122.820 0.194 0.000 2.076 53 A HA -0.102 4.216 4.320 -0.003 0.000 0.220 53 A C 1.940 179.611 177.584 0.145 0.000 1.160 53 A CA 1.360 53.490 52.037 0.154 0.000 0.653 53 A CB -0.619 18.446 19.000 0.108 0.000 0.801 53 A HN 0.537 nan 8.150 nan 0.000 0.455 54 I N -1.643 118.997 120.570 0.117 0.000 2.335 54 I HA -0.298 3.870 4.170 -0.003 0.000 0.251 54 I C 2.123 178.210 176.117 -0.051 0.000 1.129 54 I CA 1.378 62.687 61.300 0.015 0.000 1.402 54 I CB -0.339 37.599 38.000 -0.102 0.000 1.069 54 I HN 0.369 nan 8.210 nan 0.000 0.424 55 F N 0.575 120.558 119.950 0.055 0.000 2.102 55 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 55 F C 2.686 178.484 175.800 -0.004 0.000 1.105 55 F CA 1.388 59.406 58.000 0.031 0.000 1.239 55 F CB -0.469 38.563 39.000 0.055 0.000 0.991 55 F HN -0.140 nan 8.300 nan 0.000 0.474 56 R N 0.199 120.809 120.500 0.185 0.000 2.115 56 R HA -0.129 4.210 4.340 -0.003 0.000 0.230 56 R C 2.032 178.335 176.300 0.004 0.000 1.111 56 R CA 1.388 57.538 56.100 0.083 0.000 0.976 56 R CB -0.377 29.970 30.300 0.079 0.000 0.870 56 R HN 0.401 nan 8.270 nan 0.000 0.445 57 E N 0.396 120.591 120.200 -0.009 0.000 2.051 57 E HA -0.194 4.155 4.350 -0.003 0.000 0.192 57 E C 2.018 178.420 176.600 -0.329 0.000 0.991 57 E CA 1.434 57.780 56.400 -0.089 0.000 0.799 57 E CB -0.054 29.680 29.700 0.056 0.000 0.748 57 E HN 0.289 nan 8.360 nan 0.000 0.449 58 M N 0.141 119.514 119.600 -0.378 0.000 2.175 58 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 58 M C 2.435 178.592 176.300 -0.238 0.000 1.063 58 M CA 1.445 56.470 55.300 -0.459 0.000 1.119 58 M CB -0.304 32.105 32.600 -0.319 0.000 1.377 58 M HN 0.200 nan 8.290 nan 0.000 0.415 59 G N -0.082 108.649 108.800 -0.116 0.000 2.418 59 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 59 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 59 G C 1.346 176.196 174.900 -0.083 0.000 1.158 59 G CA 0.924 45.987 45.100 -0.063 0.000 0.771 59 G HN 0.534 nan 8.290 nan 0.000 0.545 60 E N -0.028 120.116 120.200 -0.094 0.000 2.110 60 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 60 E C 2.327 178.870 176.600 -0.096 0.000 0.988 60 E CA 0.667 57.019 56.400 -0.081 0.000 0.804 60 E CB -0.163 29.497 29.700 -0.067 0.000 0.745 60 E HN 0.534 nan 8.360 nan 0.000 0.458 61 I N -0.468 120.014 120.570 -0.146 0.000 2.928 61 I HA 0.029 4.197 4.170 -0.003 0.000 0.266 61 I C 1.282 177.333 176.117 -0.110 0.000 1.234 61 I CA 0.641 61.859 61.300 -0.137 0.000 1.483 61 I CB 0.213 38.084 38.000 -0.214 0.000 1.097 61 I HN 0.349 nan 8.210 nan 0.000 0.455 62 G N 1.163 109.896 108.800 -0.111 0.000 2.165 62 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.226 62 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.226 62 G C 0.513 175.360 174.900 -0.088 0.000 1.035 62 G CA -0.148 44.899 45.100 -0.088 0.000 0.744 62 G HN 0.340 nan 8.290 nan 0.000 0.501 63 L N -0.775 120.385 121.223 -0.105 0.000 2.585 63 L HA 0.382 4.721 4.340 -0.003 0.000 0.226 63 L C 1.266 178.106 176.870 -0.050 0.000 1.113 63 L CA 0.152 54.944 54.840 -0.080 0.000 0.876 63 L CB 0.071 42.061 42.059 -0.114 0.000 1.072 63 L HN 0.219 nan 8.230 nan 0.000 0.468 64 L N 0.370 121.561 121.223 -0.053 0.000 2.289 64 L HA 0.447 4.786 4.340 -0.003 0.000 0.285 64 L C 0.916 177.747 176.870 -0.065 0.000 1.049 64 L CA -0.357 54.469 54.840 -0.024 0.000 0.804 64 L CB 1.237 43.309 42.059 0.022 0.000 1.195 64 L HN 0.201 nan 8.230 nan 0.000 0.428 65 G N 3.845 112.585 108.800 -0.100 0.000 2.350 65 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.298 65 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.298 65 G C -1.769 172.992 174.900 -0.231 0.000 1.037 65 G CA -0.437 44.556 45.100 -0.178 0.000 1.074 65 G HN 0.578 nan 8.290 nan 0.000 0.511 66 P HA -0.128 nan 4.420 nan 0.000 0.217 66 P C 2.076 179.214 177.300 -0.269 0.000 1.148 66 P CA 2.179 65.151 63.100 -0.214 0.000 0.828 66 P CB -0.031 31.581 31.700 -0.146 0.000 0.783 67 T N -4.551 109.773 114.554 -0.383 0.000 3.129 67 T HA 0.094 4.442 4.350 -0.003 0.000 0.251 67 T C 0.818 175.272 174.700 -0.410 0.000 1.117 67 T CA -0.058 61.793 62.100 -0.415 0.000 1.034 67 T CB -0.588 67.934 68.868 -0.576 0.000 0.968 67 T HN -0.186 nan 8.240 nan 0.000 0.526 68 I N 3.362 123.693 120.570 -0.398 0.000 2.496 68 I HA 0.359 4.527 4.170 -0.003 0.000 0.285 68 I C -2.311 173.601 176.117 -0.341 0.000 1.080 68 I CA -3.366 57.633 61.300 -0.501 0.000 1.404 68 I CB 0.487 38.268 38.000 -0.366 0.000 1.403 68 I HN 0.008 nan 8.210 nan 0.000 0.539 69 P HA 0.092 nan 4.420 nan 0.000 0.270 69 P C 0.677 177.913 177.300 -0.106 0.000 1.223 69 P CA -0.164 62.842 63.100 -0.157 0.000 0.785 69 P CB 0.673 32.336 31.700 -0.062 0.000 0.923 70 E N 0.794 120.932 120.200 -0.104 0.000 2.204 70 E HA -0.274 4.075 4.350 -0.003 0.000 0.195 70 E C 1.764 178.289 176.600 -0.125 0.000 0.990 70 E CA 0.889 57.231 56.400 -0.097 0.000 0.821 70 E CB -0.112 29.536 29.700 -0.086 0.000 0.750 70 E HN 0.581 nan 8.360 nan 0.000 0.477 71 Q N 0.055 119.739 119.800 -0.194 0.000 2.217 71 Q HA -0.210 4.128 4.340 -0.003 0.000 0.209 71 Q C 0.633 176.365 176.000 -0.447 0.000 0.988 71 Q CA 1.494 57.080 55.803 -0.362 0.000 0.878 71 Q CB 0.026 28.444 28.738 -0.534 0.000 0.909 71 Q HN 0.376 nan 8.270 nan 0.000 0.424 72 Y N -1.654 118.628 120.300 -0.030 0.000 2.607 72 Y HA 0.350 4.898 4.550 -0.003 0.000 0.266 72 Y C 1.178 177.048 175.900 -0.050 0.000 1.178 72 Y CA 0.218 58.306 58.100 -0.020 0.000 1.226 72 Y CB 1.034 39.501 38.460 0.011 0.000 1.144 72 Y HN 0.250 nan 8.280 nan 0.000 0.528 73 G N -0.550 108.263 108.800 0.022 0.000 2.175 73 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 73 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 73 G C 0.797 175.675 174.900 -0.035 0.000 0.982 73 G CA -0.137 44.955 45.100 -0.014 0.000 0.641 73 G HN 0.740 nan 8.290 nan 0.000 0.527 74 G N 0.128 108.900 108.800 -0.047 0.000 2.616 74 G HA2 0.589 4.547 3.960 -0.003 0.000 0.268 74 G HA3 0.589 4.547 3.960 -0.003 0.000 0.268 74 G C -0.588 174.254 174.900 -0.097 0.000 1.213 74 G CA -0.197 44.849 45.100 -0.090 0.000 0.926 74 G HN 0.144 nan 8.290 nan 0.000 0.523 75 P HA 0.091 nan 4.420 nan 0.000 0.249 75 P C 1.012 178.250 177.300 -0.104 0.000 1.229 75 P CA 0.805 63.848 63.100 -0.095 0.000 0.788 75 P CB 0.441 32.087 31.700 -0.090 0.000 1.072 76 G N 0.478 109.199 108.800 -0.131 0.000 2.273 76 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.280 76 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.280 76 G C -0.028 174.798 174.900 -0.124 0.000 1.047 76 G CA 0.069 45.091 45.100 -0.131 0.000 0.869 76 G HN 0.290 nan 8.290 nan 0.000 0.502 77 L N -0.726 120.412 121.223 -0.142 0.000 2.635 77 L HA 0.742 5.081 4.340 -0.003 0.000 0.250 77 L C 0.754 177.525 176.870 -0.164 0.000 1.117 77 L CA -0.760 54.006 54.840 -0.123 0.000 0.834 77 L CB 0.448 42.446 42.059 -0.102 0.000 1.544 77 L HN 0.370 nan 8.230 nan 0.000 0.511 78 D N -2.977 117.345 120.400 -0.129 0.000 2.525 78 D HA 0.171 4.810 4.640 -0.003 0.000 0.249 78 D C 0.435 176.662 176.300 -0.121 0.000 1.072 78 D CA -0.503 53.404 54.000 -0.154 0.000 1.067 78 D CB 0.368 41.141 40.800 -0.045 0.000 1.282 78 D HN 0.320 nan 8.370 nan 0.000 0.587 79 Y N -0.473 119.843 120.300 0.026 0.000 2.224 79 Y HA -0.107 4.441 4.550 -0.003 0.000 0.289 79 Y C 2.378 178.383 175.900 0.174 0.000 1.146 79 Y CA 1.007 59.157 58.100 0.084 0.000 1.182 79 Y CB -0.482 37.890 38.460 -0.146 0.000 0.983 79 Y HN 0.185 nan 8.280 nan 0.000 0.524 80 V N -1.151 118.906 119.914 0.238 0.000 2.343 80 V HA -0.297 3.822 4.120 -0.003 0.000 0.247 80 V C 2.258 178.269 176.094 -0.139 0.000 1.051 80 V CA 2.125 64.484 62.300 0.099 0.000 1.036 80 V CB -0.865 31.031 31.823 0.122 0.000 0.654 80 V HN 0.344 nan 8.190 nan 0.000 0.451 81 S N -1.379 114.287 115.700 -0.057 0.000 2.368 81 S HA -0.252 4.217 4.470 -0.003 0.000 0.225 81 S C 1.802 176.359 174.600 -0.071 0.000 1.030 81 S CA 1.904 60.050 58.200 -0.090 0.000 0.999 81 S CB -0.535 62.634 63.200 -0.052 0.000 0.844 81 S HN 0.725 nan 8.310 nan 0.000 0.459 82 Y N 2.048 122.268 120.300 -0.133 0.000 2.114 82 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 82 Y C 2.501 178.262 175.900 -0.232 0.000 1.165 82 Y CA 1.140 59.184 58.100 -0.093 0.000 1.148 82 Y CB -0.706 37.790 38.460 0.061 0.000 0.972 82 Y HN 0.329 nan 8.280 nan 0.000 0.504 83 G N 0.478 108.926 108.800 -0.586 0.000 2.421 83 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.216 83 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.216 83 G C 1.560 175.725 174.900 -1.225 0.000 1.171 83 G CA 1.201 45.379 45.100 -1.536 0.000 0.775 83 G HN 0.437 nan 8.290 nan 0.000 0.543 84 L N 0.097 120.705 121.223 -1.025 0.000 2.079 84 L HA -0.059 4.279 4.340 -0.003 0.000 0.210 84 L C 2.849 179.584 176.870 -0.226 0.000 1.081 84 L CA 0.700 55.226 54.840 -0.523 0.000 0.752 84 L CB -0.346 41.511 42.059 -0.336 0.000 0.896 84 L HN 0.213 nan 8.230 nan 0.000 0.433 85 I N -0.274 120.186 120.570 -0.183 0.000 2.179 85 I HA -0.289 3.880 4.170 -0.003 0.000 0.242 85 I C 2.824 178.913 176.117 -0.047 0.000 1.088 85 I CA 1.204 62.470 61.300 -0.058 0.000 1.357 85 I CB -0.499 37.507 38.000 0.010 0.000 1.051 85 I HN 0.200 nan 8.210 nan 0.000 0.409 86 A N 0.857 123.600 122.820 -0.128 0.000 1.908 86 A HA -0.280 4.039 4.320 -0.003 0.000 0.218 86 A C 2.425 180.000 177.584 -0.015 0.000 1.181 86 A CA 2.098 54.077 52.037 -0.097 0.000 0.627 86 A CB -0.735 18.119 19.000 -0.245 0.000 0.818 86 A HN 0.396 nan 8.150 nan 0.000 0.445 87 R N -0.573 119.931 120.500 0.007 0.000 2.081 87 R HA -0.159 4.180 4.340 -0.003 0.000 0.235 87 R C 1.836 178.184 176.300 0.079 0.000 1.131 87 R CA 1.724 57.879 56.100 0.092 0.000 0.960 87 R CB -0.202 30.224 30.300 0.211 0.000 0.856 87 R HN 0.430 nan 8.270 nan 0.000 0.436 88 E N 0.071 120.312 120.200 0.068 0.000 2.106 88 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 88 E C 2.059 178.704 176.600 0.076 0.000 0.984 88 E CA 1.051 57.506 56.400 0.093 0.000 0.806 88 E CB -0.105 29.659 29.700 0.106 0.000 0.750 88 E HN 0.235 nan 8.360 nan 0.000 0.458 89 V N 0.976 120.935 119.914 0.074 0.000 2.323 89 V HA -0.191 3.927 4.120 -0.003 0.000 0.244 89 V C 2.380 178.547 176.094 0.122 0.000 1.041 89 V CA 1.818 64.174 62.300 0.094 0.000 1.025 89 V CB -0.355 31.529 31.823 0.102 0.000 0.656 89 V HN 0.228 nan 8.190 nan 0.000 0.451 90 E N 0.159 120.420 120.200 0.101 0.000 2.274 90 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 90 E C 2.363 179.039 176.600 0.127 0.000 0.996 90 E CA 0.604 57.069 56.400 0.109 0.000 0.840 90 E CB -0.100 29.639 29.700 0.066 0.000 0.772 90 E HN 0.405 nan 8.360 nan 0.000 0.491 91 R N -0.070 120.486 120.500 0.093 0.000 2.139 91 R HA -0.170 4.168 4.340 -0.003 0.000 0.243 91 R C 1.844 178.247 176.300 0.172 0.000 1.145 91 R CA 1.588 57.736 56.100 0.080 0.000 0.976 91 R CB -0.020 30.327 30.300 0.079 0.000 0.866 91 R HN 0.135 nan 8.270 nan 0.000 0.449 92 V N -0.577 119.435 119.914 0.163 0.000 2.300 92 V HA -0.027 4.091 4.120 -0.003 0.000 0.241 92 V C 0.366 176.573 176.094 0.188 0.000 1.034 92 V CA 1.593 63.993 62.300 0.167 0.000 1.021 92 V CB -0.211 31.684 31.823 0.121 0.000 0.662 92 V HN 0.377 nan 8.190 nan 0.000 0.458 93 D N -2.872 117.651 120.400 0.205 0.000 2.836 93 D HA 0.276 4.915 4.640 -0.003 0.000 0.215 93 D C 0.490 176.834 176.300 0.072 0.000 1.255 93 D CA -0.016 54.024 54.000 0.066 0.000 0.822 93 D CB 1.846 42.567 40.800 -0.132 0.000 1.656 93 D HN -0.090 nan 8.370 nan 0.000 0.511 94 S N 1.236 116.970 115.700 0.056 0.000 2.419 94 S HA -0.037 4.432 4.470 -0.003 0.000 0.233 94 S C 1.931 176.532 174.600 0.002 0.000 1.016 94 S CA 1.087 59.313 58.200 0.044 0.000 0.974 94 S CB -0.086 63.142 63.200 0.046 0.000 0.786 94 S HN 0.639 nan 8.310 nan 0.000 0.492 95 G N 0.180 108.939 108.800 -0.069 0.000 2.402 95 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.216 95 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.216 95 G C 1.093 175.957 174.900 -0.060 0.000 1.162 95 G CA 0.472 45.509 45.100 -0.106 0.000 0.777 95 G HN 0.577 nan 8.290 nan 0.000 0.539 96 Y N 0.068 120.386 120.300 0.030 0.000 2.181 96 Y HA -0.053 4.495 4.550 -0.003 0.000 0.288 96 Y C 3.060 178.958 175.900 -0.003 0.000 1.146 96 Y CA 0.944 59.043 58.100 -0.001 0.000 1.164 96 Y CB -0.054 38.405 38.460 -0.001 0.000 0.982 96 Y HN 0.012 nan 8.280 nan 0.000 0.515 97 R N 0.413 121.009 120.500 0.160 0.000 2.081 97 R HA -0.163 4.175 4.340 -0.003 0.000 0.235 97 R C 2.469 178.812 176.300 0.071 0.000 1.131 97 R CA 1.520 57.678 56.100 0.097 0.000 0.960 97 R CB -0.711 29.629 30.300 0.067 0.000 0.856 97 R HN 0.239 nan 8.270 nan 0.000 0.436 98 S N 0.363 116.090 115.700 0.045 0.000 2.370 98 S HA -0.145 4.324 4.470 -0.003 0.000 0.226 98 S C 2.116 176.760 174.600 0.072 0.000 1.033 98 S CA 1.622 59.833 58.200 0.018 0.000 1.011 98 S CB -0.080 63.101 63.200 -0.030 0.000 0.852 98 S HN 0.341 nan 8.310 nan 0.000 0.457 99 M N 0.106 119.769 119.600 0.106 0.000 2.117 99 M HA -0.103 4.376 4.480 -0.003 0.000 0.262 99 M C 2.429 178.839 176.300 0.183 0.000 1.065 99 M CA 1.712 57.118 55.300 0.176 0.000 1.114 99 M CB -0.354 32.320 32.600 0.124 0.000 1.361 99 M HN 0.428 nan 8.290 nan 0.000 0.408 100 M N -0.420 119.239 119.600 0.099 0.000 2.132 100 M HA -0.165 4.314 4.480 -0.003 0.000 0.263 100 M C 2.169 178.566 176.300 0.161 0.000 1.065 100 M CA 1.477 56.846 55.300 0.115 0.000 1.122 100 M CB 0.047 32.698 32.600 0.085 0.000 1.365 100 M HN 0.153 nan 8.290 nan 0.000 0.411 101 S N 0.007 115.798 115.700 0.152 0.000 2.365 101 S HA -0.166 4.303 4.470 -0.003 0.000 0.225 101 S C 1.755 176.424 174.600 0.115 0.000 1.039 101 S CA 1.666 59.963 58.200 0.162 0.000 1.033 101 S CB -0.548 62.709 63.200 0.095 0.000 0.887 101 S HN 0.390 nan 8.310 nan 0.000 0.447 102 V N 1.472 121.448 119.914 0.104 0.000 2.261 102 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 102 V C 2.577 178.739 176.094 0.113 0.000 1.047 102 V CA 2.136 64.492 62.300 0.093 0.000 1.015 102 V CB -0.775 31.127 31.823 0.132 0.000 0.642 102 V HN 0.395 nan 8.190 nan 0.000 0.446 103 Q N 0.177 120.077 119.800 0.167 0.000 2.061 103 Q HA -0.172 4.167 4.340 -0.003 0.000 0.204 103 Q C 2.301 178.356 176.000 0.092 0.000 0.984 103 Q CA 2.552 58.450 55.803 0.158 0.000 0.846 103 Q CB -0.268 28.628 28.738 0.263 0.000 0.902 103 Q HN 0.651 nan 8.270 nan 0.000 0.421 104 S N -0.881 114.859 115.700 0.067 0.000 2.325 104 S HA -0.003 4.465 4.470 -0.003 0.000 0.214 104 S C 2.038 176.615 174.600 -0.039 0.000 1.031 104 S CA 1.014 59.195 58.200 -0.031 0.000 0.972 104 S CB -0.313 62.821 63.200 -0.109 0.000 0.908 104 S HN 0.332 nan 8.310 nan 0.000 0.453 105 S N 1.215 116.922 115.700 0.013 0.000 2.425 105 S HA 0.254 4.722 4.470 -0.003 0.000 0.225 105 S C 1.594 176.210 174.600 0.027 0.000 1.024 105 S CA 0.528 58.753 58.200 0.041 0.000 0.951 105 S CB -0.132 63.156 63.200 0.146 0.000 0.796 105 S HN 0.287 nan 8.310 nan 0.000 0.498 106 L N 0.283 121.494 121.223 -0.021 0.000 2.554 106 L HA 0.220 4.558 4.340 -0.003 0.000 0.225 106 L C 1.319 178.305 176.870 0.193 0.000 1.104 106 L CA 0.217 54.985 54.840 -0.120 0.000 0.866 106 L CB 0.116 41.900 42.059 -0.459 0.000 1.047 106 L HN 0.176 nan 8.230 nan 0.000 0.468 107 V N -1.592 118.415 119.914 0.156 0.000 3.054 107 V HA 0.040 4.159 4.120 -0.003 0.000 0.227 107 V C 2.024 178.191 176.094 0.123 0.000 1.252 107 V CA 0.395 62.794 62.300 0.165 0.000 1.279 107 V CB 0.250 32.137 31.823 0.107 0.000 1.118 107 V HN 0.143 nan 8.190 nan 0.000 0.504 108 M N 0.106 119.756 119.600 0.084 0.000 2.132 108 M HA -0.132 4.346 4.480 -0.003 0.000 0.263 108 M C 2.220 178.564 176.300 0.073 0.000 1.065 108 M CA 1.640 56.976 55.300 0.060 0.000 1.122 108 M CB -0.423 32.181 32.600 0.007 0.000 1.365 108 M HN 0.233 nan 8.290 nan 0.000 0.411 109 V N 1.152 121.106 119.914 0.067 0.000 2.255 109 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 109 V C -0.577 175.564 176.094 0.080 0.000 1.051 109 V CA 2.192 64.543 62.300 0.084 0.000 1.018 109 V CB -1.994 29.874 31.823 0.075 0.000 0.641 109 V HN 0.302 nan 8.190 nan 0.000 0.445 110 P HA -0.093 nan 4.420 nan 0.000 0.219 110 P C 1.833 179.223 177.300 0.150 0.000 1.150 110 P CA 1.485 64.744 63.100 0.266 0.000 0.814 110 P CB -0.008 32.056 31.700 0.606 0.000 0.787 111 I N -1.523 119.117 120.570 0.117 0.000 2.252 111 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 111 I C 2.457 178.587 176.117 0.021 0.000 1.102 111 I CA 1.310 62.650 61.300 0.067 0.000 1.385 111 I CB -0.648 37.392 38.000 0.067 0.000 1.064 111 I HN -0.165 nan 8.210 nan 0.000 0.414 112 F N 1.963 121.826 119.950 -0.145 0.000 2.146 112 F HA -0.169 4.357 4.527 -0.003 0.000 0.298 112 F C 2.498 178.158 175.800 -0.234 0.000 1.096 112 F CA 1.599 59.466 58.000 -0.221 0.000 1.275 112 F CB -0.181 38.702 39.000 -0.195 0.000 1.008 112 F HN -0.023 nan 8.300 nan 0.000 0.480 113 E N -0.444 119.462 120.200 -0.489 0.000 2.107 113 E HA -0.108 4.241 4.350 -0.003 0.000 0.191 113 E C 1.712 177.931 176.600 -0.634 0.000 0.982 113 E CA 1.229 57.139 56.400 -0.817 0.000 0.809 113 E CB -0.372 28.576 29.700 -1.252 0.000 0.756 113 E HN 0.467 nan 8.360 nan 0.000 0.459 114 F N -0.413 119.548 119.950 0.018 0.000 2.728 114 F HA 0.330 4.856 4.527 -0.003 0.000 0.314 114 F C 1.339 177.189 175.800 0.083 0.000 1.094 114 F CA -0.383 57.670 58.000 0.088 0.000 1.217 114 F CB -0.202 38.868 39.000 0.116 0.000 1.056 114 F HN -0.187 nan 8.300 nan 0.000 0.577 115 G N 0.500 109.390 108.800 0.149 0.000 2.562 115 G HA2 0.390 4.349 3.960 -0.003 0.000 0.275 115 G HA3 0.390 4.349 3.960 -0.003 0.000 0.275 115 G C 0.107 175.076 174.900 0.115 0.000 1.196 115 G CA -0.190 44.958 45.100 0.081 0.000 0.908 115 G HN 0.208 nan 8.290 nan 0.000 0.524 116 S N -0.278 115.452 115.700 0.050 0.000 2.600 116 S HA 0.122 4.591 4.470 -0.003 0.000 0.265 116 S C 0.751 175.407 174.600 0.093 0.000 1.325 116 S CA -0.151 58.100 58.200 0.086 0.000 1.002 116 S CB 1.265 64.485 63.200 0.033 0.000 0.921 116 S HN 0.484 nan 8.310 nan 0.000 0.554 117 D N 1.385 121.852 120.400 0.111 0.000 2.123 117 D HA -0.089 4.550 4.640 -0.003 0.000 0.196 117 D C 2.186 178.553 176.300 0.113 0.000 0.992 117 D CA 1.871 55.941 54.000 0.116 0.000 0.833 117 D CB -0.824 40.048 40.800 0.121 0.000 0.954 117 D HN 0.711 nan 8.370 nan 0.000 0.455 118 A N 0.584 123.460 122.820 0.093 0.000 1.898 118 A HA -0.223 4.096 4.320 -0.003 0.000 0.216 118 A C 2.146 179.786 177.584 0.093 0.000 1.181 118 A CA 1.474 53.560 52.037 0.082 0.000 0.620 118 A CB -0.597 18.443 19.000 0.068 0.000 0.819 118 A HN 0.222 nan 8.150 nan 0.000 0.442 119 Q N -0.279 119.598 119.800 0.128 0.000 2.084 119 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 119 Q C 2.097 178.234 176.000 0.228 0.000 0.978 119 Q CA 1.752 57.701 55.803 0.243 0.000 0.844 119 Q CB -0.185 28.684 28.738 0.218 0.000 0.898 119 Q HN 0.631 nan 8.270 nan 0.000 0.426 120 K N 0.726 121.181 120.400 0.092 0.000 2.057 120 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 120 K C 1.922 178.562 176.600 0.067 0.000 1.049 120 K CA 1.404 57.664 56.287 -0.045 0.000 0.931 120 K CB -0.027 32.266 32.500 -0.347 0.000 0.714 120 K HN 0.240 nan 8.250 nan 0.000 0.440 121 E N 0.621 120.914 120.200 0.154 0.000 2.204 121 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 121 E C 1.960 178.598 176.600 0.064 0.000 0.989 121 E CA 0.931 57.441 56.400 0.183 0.000 0.824 121 E CB 0.144 29.936 29.700 0.154 0.000 0.756 121 E HN 0.202 nan 8.360 nan 0.000 0.477 122 K N -0.136 120.259 120.400 -0.008 0.000 2.044 122 K HA -0.091 4.228 4.320 -0.003 0.000 0.204 122 K C 1.527 178.033 176.600 -0.157 0.000 1.045 122 K CA 0.978 57.164 56.287 -0.168 0.000 0.951 122 K CB 0.053 32.330 32.500 -0.372 0.000 0.738 122 K HN 0.050 nan 8.250 nan 0.000 0.443 123 Y N 0.882 121.303 120.300 0.201 0.000 2.301 123 Y HA 0.065 4.613 4.550 -0.003 0.000 0.295 123 Y C 1.982 177.978 175.900 0.160 0.000 1.119 123 Y CA 0.567 58.834 58.100 0.278 0.000 1.162 123 Y CB -0.106 38.486 38.460 0.220 0.000 1.046 123 Y HN -0.050 nan 8.280 nan 0.000 0.538 124 L N -0.047 121.312 121.223 0.226 0.000 2.046 124 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 124 L C -0.591 176.335 176.870 0.093 0.000 1.077 124 L CA 1.134 56.060 54.840 0.144 0.000 0.747 124 L CB -1.646 40.463 42.059 0.085 0.000 0.896 124 L HN 0.166 nan 8.230 nan 0.000 0.432 125 P HA -0.142 nan 4.420 nan 0.000 0.218 125 P C 1.361 178.613 177.300 -0.081 0.000 1.149 125 P CA 1.127 64.221 63.100 -0.009 0.000 0.817 125 P CB 0.029 31.709 31.700 -0.033 0.000 0.785 126 K N -0.520 119.787 120.400 -0.156 0.000 2.103 126 K HA 0.021 4.339 4.320 -0.003 0.000 0.204 126 K C 2.089 178.669 176.600 -0.033 0.000 1.052 126 K CA 1.012 57.124 56.287 -0.291 0.000 0.945 126 K CB -0.943 31.044 32.500 -0.855 0.000 0.722 126 K HN 0.250 nan 8.250 nan 0.000 0.443 127 L N 0.585 121.875 121.223 0.113 0.000 2.093 127 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 127 L C 2.545 179.462 176.870 0.078 0.000 1.085 127 L CA 1.088 56.014 54.840 0.143 0.000 0.755 127 L CB -0.571 41.588 42.059 0.167 0.000 0.904 127 L HN 0.081 nan 8.230 nan 0.000 0.435 128 A N 0.048 122.890 122.820 0.036 0.000 1.933 128 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 128 A C 2.362 179.943 177.584 -0.005 0.000 1.175 128 A CA 2.160 54.200 52.037 0.005 0.000 0.628 128 A CB -0.865 18.127 19.000 -0.013 0.000 0.814 128 A HN 0.513 nan 8.150 nan 0.000 0.444 129 T N -4.578 109.967 114.554 -0.015 0.000 3.100 129 T HA 0.377 4.726 4.350 -0.003 0.000 0.253 129 T C 1.470 176.180 174.700 0.016 0.000 1.118 129 T CA 1.098 63.184 62.100 -0.023 0.000 1.058 129 T CB -0.007 68.827 68.868 -0.056 0.000 0.953 129 T HN 1.684 nan 8.240 nan 0.000 0.515 130 G N 1.531 110.369 108.800 0.063 0.000 2.162 130 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.260 130 G HA3 -0.360 3.599 3.960 -0.003 0.000 0.260 130 G C 0.578 175.544 174.900 0.110 0.000 0.976 130 G CA 0.708 45.892 45.100 0.141 0.000 0.655 130 G HN 0.650 nan 8.290 nan 0.000 0.533 131 E N -1.278 118.943 120.200 0.034 0.000 2.077 131 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 131 E C 0.539 177.239 176.600 0.167 0.000 0.989 131 E CA 0.778 57.184 56.400 0.010 0.000 0.800 131 E CB 0.043 29.644 29.700 -0.166 0.000 0.746 131 E HN 0.484 nan 8.360 nan 0.000 0.452 132 W N 0.689 121.987 121.300 -0.003 0.000 2.520 132 W HA 0.474 5.132 4.660 -0.003 0.000 0.323 132 W C -0.390 176.060 176.519 -0.115 0.000 1.062 132 W CA -1.186 56.140 57.345 -0.032 0.000 1.215 132 W CB 0.565 30.042 29.460 0.029 0.000 1.340 132 W HN -0.050 nan 8.180 nan 0.000 0.516 133 I N 2.717 123.272 120.570 -0.025 0.000 2.392 133 I HA 0.563 4.731 4.170 -0.003 0.000 0.295 133 I C 0.906 176.862 176.117 -0.269 0.000 0.985 133 I CA -0.463 60.631 61.300 -0.345 0.000 1.221 133 I CB 1.242 38.846 38.000 -0.660 0.000 1.366 133 I HN 0.405 nan 8.210 nan 0.000 0.467 134 G N 4.051 112.720 108.800 -0.219 0.000 2.454 134 G HA2 0.607 4.565 3.960 -0.003 0.000 0.329 134 G HA3 0.607 4.565 3.960 -0.003 0.000 0.329 134 G C -1.538 173.245 174.900 -0.196 0.000 1.177 134 G CA -0.316 44.671 45.100 -0.188 0.000 0.951 134 G HN 0.690 nan 8.290 nan 0.000 0.485 135 C N 0.172 119.332 119.300 -0.233 0.000 3.236 135 C HA 0.853 5.312 4.460 -0.003 0.000 0.312 135 C C -1.729 173.342 174.990 0.135 0.000 1.374 135 C CA -0.960 58.012 59.018 -0.077 0.000 1.455 135 C CB 1.262 28.854 27.740 -0.247 0.000 1.834 135 C HN 0.708 nan 8.230 nan 0.000 0.460 136 F N 1.617 121.622 119.950 0.092 0.000 2.539 136 F HA 0.645 5.170 4.527 -0.003 0.000 0.318 136 F C 0.016 175.965 175.800 0.249 0.000 1.135 136 F CA -0.041 58.074 58.000 0.191 0.000 0.915 136 F CB 1.501 40.645 39.000 0.240 0.000 1.176 136 F HN 0.742 nan 8.300 nan 0.000 0.440 137 G N 6.478 115.217 108.800 -0.101 0.000 2.588 137 G HA2 0.476 4.434 3.960 -0.003 0.000 0.312 137 G HA3 0.476 4.434 3.960 -0.003 0.000 0.312 137 G C -0.932 173.923 174.900 -0.074 0.000 1.257 137 G CA -0.296 44.795 45.100 -0.015 0.000 0.994 137 G HN 0.759 nan 8.290 nan 0.000 0.498 138 L N 2.519 123.750 121.223 0.013 0.000 2.775 138 L HA 0.419 4.758 4.340 -0.003 0.000 0.175 138 L C 1.507 178.529 176.870 0.253 0.000 1.110 138 L CA 1.003 55.910 54.840 0.113 0.000 0.862 138 L CB 0.233 42.329 42.059 0.061 0.000 1.381 138 L HN 0.465 nan 8.230 nan 0.000 0.499 139 T N -0.240 114.486 114.554 0.286 0.000 2.907 139 T HA 0.498 4.847 4.350 -0.003 0.000 0.298 139 T C -0.200 174.638 174.700 0.231 0.000 1.017 139 T CA -0.457 61.855 62.100 0.354 0.000 1.118 139 T CB 0.910 69.949 68.868 0.285 0.000 0.948 139 T HN 0.385 nan 8.240 nan 0.000 0.531 140 E N 2.524 122.809 120.200 0.142 0.000 2.392 140 E HA 0.325 4.673 4.350 -0.003 0.000 0.269 140 E C -1.773 174.791 176.600 -0.060 0.000 0.924 140 E CA -2.597 53.754 56.400 -0.081 0.000 0.784 140 E CB 1.925 31.428 29.700 -0.329 0.000 1.292 140 E HN 0.375 nan 8.360 nan 0.000 0.447 141 P HA -0.210 nan 4.420 nan 0.000 0.216 141 P C 0.848 178.134 177.300 -0.024 0.000 1.150 141 P CA 1.594 64.689 63.100 -0.009 0.000 0.837 141 P CB -0.162 31.528 31.700 -0.017 0.000 0.786 142 N N -1.040 117.604 118.700 -0.094 0.000 2.521 142 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 142 N C 1.575 177.072 175.510 -0.021 0.000 1.146 142 N CA 0.499 53.507 53.050 -0.071 0.000 0.893 142 N CB -1.670 36.759 38.487 -0.096 0.000 0.975 142 N HN 0.454 nan 8.380 nan 0.000 0.451 143 H N -0.392 118.688 119.070 0.017 0.000 2.521 143 H HA 0.126 4.680 4.556 -0.003 0.000 0.286 143 H C 1.943 177.277 175.328 0.010 0.000 1.034 143 H CA -0.018 56.038 56.048 0.015 0.000 1.278 143 H CB 0.255 30.035 29.762 0.030 0.000 1.386 143 H HN 0.584 nan 8.280 nan 0.000 0.567 150 M N 1.505 121.202 119.600 0.162 0.000 2.537 150 M HA 0.789 5.267 4.480 -0.003 0.000 0.324 150 M C 0.372 176.661 176.300 -0.017 0.000 1.187 150 M CA -0.706 54.639 55.300 0.075 0.000 0.993 150 M CB 1.544 34.296 32.600 0.252 0.000 1.666 150 M HN -0.066 nan 8.290 nan 0.000 0.461 151 V N 0.390 120.249 119.914 -0.091 0.000 2.535 151 V HA -0.029 4.090 4.120 -0.003 0.000 0.246 151 V C 1.018 177.079 176.094 -0.055 0.000 1.045 151 V CA 1.185 63.443 62.300 -0.070 0.000 1.058 151 V CB -0.144 31.624 31.823 -0.092 0.000 0.689 151 V HN 1.015 nan 8.190 nan 0.000 0.461 152 T N 2.613 117.134 114.554 -0.056 0.000 2.871 152 T HA 0.172 4.520 4.350 -0.003 0.000 0.296 152 T C 0.096 174.765 174.700 -0.053 0.000 0.998 152 T CA 0.541 62.607 62.100 -0.057 0.000 1.162 152 T CB 0.158 68.996 68.868 -0.050 0.000 0.947 152 T HN 0.353 nan 8.240 nan 0.000 0.536 153 R N 1.689 122.141 120.500 -0.079 0.000 2.561 153 R HA 0.613 4.952 4.340 -0.003 0.000 0.297 153 R C -1.090 175.130 176.300 -0.134 0.000 0.969 153 R CA -0.684 55.372 56.100 -0.074 0.000 0.879 153 R CB 1.156 31.428 30.300 -0.046 0.000 1.178 153 R HN 0.676 nan 8.270 nan 0.000 0.445 154 A N 4.968 127.693 122.820 -0.157 0.000 2.260 154 A HA 0.478 4.797 4.320 -0.003 0.000 0.308 154 A C -0.509 177.069 177.584 -0.010 0.000 1.254 154 A CA -0.703 51.205 52.037 -0.216 0.000 0.874 154 A CB 0.559 19.271 19.000 -0.479 0.000 1.153 154 A HN 0.622 nan 8.150 nan 0.000 0.527 155 R N 1.923 122.430 120.500 0.012 0.000 2.346 155 R HA 0.266 4.605 4.340 -0.003 0.000 0.311 155 R C -0.485 175.870 176.300 0.093 0.000 0.983 155 R CA -0.829 55.302 56.100 0.051 0.000 0.880 155 R CB 1.585 31.893 30.300 0.014 0.000 1.100 155 R HN 0.693 nan 8.270 nan 0.000 0.453 156 K N 2.377 122.830 120.400 0.088 0.000 2.416 156 K HA 0.131 4.449 4.320 -0.003 0.000 0.283 156 K C -0.338 176.235 176.600 -0.044 0.000 1.037 156 K CA -0.113 56.161 56.287 -0.022 0.000 0.995 156 K CB 0.421 32.913 32.500 -0.014 0.000 0.938 156 K HN 0.448 nan 8.250 nan 0.000 0.475 157 V N 1.580 121.446 119.914 -0.080 0.000 3.141 157 V HA 0.696 4.815 4.120 -0.003 0.000 0.312 157 V C -2.616 173.465 176.094 -0.021 0.000 1.157 157 V CA -2.927 59.365 62.300 -0.014 0.000 1.041 157 V CB 1.503 33.361 31.823 0.059 0.000 1.071 157 V HN 0.629 nan 8.190 nan 0.000 0.441 158 P HA 0.306 nan 4.420 nan 0.000 0.261 158 P C 0.956 178.285 177.300 0.049 0.000 1.183 158 P CA 2.025 65.120 63.100 -0.008 0.000 0.761 158 P CB 0.522 32.207 31.700 -0.025 0.000 0.785 159 G N 1.885 110.711 108.800 0.043 0.000 2.179 159 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.260 159 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.260 159 G C 0.496 175.489 174.900 0.156 0.000 0.977 159 G CA 0.232 45.410 45.100 0.130 0.000 0.641 159 G HN 0.994 nan 8.290 nan 0.000 0.533 160 G N -1.550 107.234 108.800 -0.027 0.000 2.600 160 G HA2 0.557 4.516 3.960 -0.003 0.000 0.103 160 G HA3 0.557 4.516 3.960 -0.003 0.000 0.103 160 G C -1.288 173.221 174.900 -0.652 0.000 1.090 160 G CA 0.062 44.944 45.100 -0.362 0.000 1.090 160 G HN 0.891 nan 8.290 nan 0.000 0.500 161 Y N -0.339 119.860 120.300 -0.168 0.000 2.524 161 Y HA 0.758 5.307 4.550 -0.003 0.000 0.347 161 Y C 0.113 175.919 175.900 -0.156 0.000 1.005 161 Y CA -0.674 57.348 58.100 -0.129 0.000 1.025 161 Y CB 2.639 41.000 38.460 -0.166 0.000 1.275 161 Y HN 0.531 nan 8.280 nan 0.000 0.460 162 S N 2.615 118.344 115.700 0.047 0.000 2.566 162 S HA 0.662 5.130 4.470 -0.003 0.000 0.324 162 S C -1.533 173.014 174.600 -0.089 0.000 1.081 162 S CA -0.455 57.754 58.200 0.014 0.000 1.105 162 S CB -0.012 63.220 63.200 0.054 0.000 0.981 162 S HN 0.490 nan 8.310 nan 0.000 0.464 163 L N 4.052 125.178 121.223 -0.161 0.000 2.309 163 L HA 0.619 4.957 4.340 -0.003 0.000 0.282 163 L C 0.062 176.843 176.870 -0.149 0.000 1.036 163 L CA 0.217 54.921 54.840 -0.226 0.000 0.806 163 L CB 1.814 43.666 42.059 -0.345 0.000 1.220 163 L HN 0.587 nan 8.230 nan 0.000 0.429 164 S N 1.050 116.672 115.700 -0.130 0.000 2.547 164 S HA 0.951 5.420 4.470 -0.003 0.000 0.281 164 S C -0.122 174.422 174.600 -0.095 0.000 1.118 164 S CA -0.236 57.905 58.200 -0.098 0.000 0.947 164 S CB 1.938 65.094 63.200 -0.072 0.000 1.053 164 S HN 1.025 nan 8.310 nan 0.000 0.482 165 G N 1.332 110.079 108.800 -0.088 0.000 2.352 165 G HA2 0.460 4.419 3.960 -0.003 0.000 0.283 165 G HA3 0.460 4.419 3.960 -0.003 0.000 0.283 165 G C -1.402 173.452 174.900 -0.077 0.000 1.308 165 G CA -0.094 44.959 45.100 -0.079 0.000 0.892 165 G HN 1.384 nan 8.290 nan 0.000 0.504 166 S N -0.611 115.048 115.700 -0.068 0.000 2.537 166 S HA 0.820 5.288 4.470 -0.003 0.000 0.270 166 S C -1.455 173.121 174.600 -0.041 0.000 1.142 166 S CA -0.938 57.226 58.200 -0.059 0.000 0.870 166 S CB 2.638 65.800 63.200 -0.064 0.000 1.112 166 S HN 0.708 nan 8.310 nan 0.000 0.466 167 K N 1.128 121.518 120.400 -0.016 0.000 2.259 167 K HA 0.821 5.140 4.320 -0.003 0.000 0.252 167 K C -0.159 176.458 176.600 0.029 0.000 0.936 167 K CA -0.478 55.827 56.287 0.031 0.000 0.810 167 K CB 1.590 34.131 32.500 0.069 0.000 1.143 167 K HN 0.988 nan 8.250 nan 0.000 0.427 168 M N 0.977 120.615 119.600 0.063 0.000 2.537 168 M HA 0.528 5.007 4.480 -0.003 0.000 0.324 168 M C -0.722 175.686 176.300 0.181 0.000 1.187 168 M CA -0.511 54.787 55.300 -0.003 0.000 0.993 168 M CB -0.011 32.577 32.600 -0.020 0.000 1.666 168 M HN 0.768 nan 8.290 nan 0.000 0.461 169 W N 2.008 123.366 121.300 0.097 0.000 5.655 169 W HA -0.074 4.585 4.660 -0.002 0.000 0.428 169 W C -0.873 175.792 176.519 0.243 0.000 1.712 169 W CA 0.170 57.601 57.345 0.144 0.000 0.956 169 W CB -1.473 28.038 29.460 0.085 0.000 2.931 169 W HN 0.781 nan 8.180 nan 0.000 1.293 170 I N 1.662 122.457 120.570 0.373 0.000 2.428 170 I HA 0.162 4.331 4.170 -0.003 0.000 0.279 170 I C 0.884 177.162 176.117 0.269 0.000 1.040 170 I CA -0.589 60.911 61.300 0.333 0.000 1.171 170 I CB 0.981 39.135 38.000 0.257 0.000 1.312 170 I HN -0.118 nan 8.210 nan 0.000 0.470 171 T N 5.704 120.423 114.554 0.275 0.000 2.908 171 T HA 0.027 4.375 4.350 -0.003 0.000 0.301 171 T C 0.867 175.662 174.700 0.158 0.000 1.019 171 T CA 0.531 62.749 62.100 0.197 0.000 1.152 171 T CB 0.106 69.062 68.868 0.147 0.000 0.966 171 T HN 0.752 nan 8.240 nan 0.000 0.540 172 N N 0.249 119.032 118.700 0.139 0.000 2.967 172 N HA -0.231 4.508 4.740 -0.003 0.000 0.212 172 N C 1.567 177.077 175.510 -0.000 0.000 0.884 172 N CA 1.598 54.697 53.050 0.081 0.000 1.030 172 N CB -1.740 36.770 38.487 0.039 0.000 1.018 172 N HN 0.729 nan 8.380 nan 0.000 0.596 173 S N 0.017 115.746 115.700 0.048 0.000 2.383 173 S HA -0.011 4.458 4.470 -0.003 0.000 0.229 173 S C -0.882 173.787 174.600 0.116 0.000 1.030 173 S CA 1.451 59.695 58.200 0.073 0.000 1.002 173 S CB -0.849 62.472 63.200 0.202 0.000 0.829 173 S HN 0.259 nan 8.310 nan 0.000 0.467 174 P HA 0.164 nan 4.420 nan 0.000 0.233 174 P C 1.221 178.567 177.300 0.076 0.000 1.167 174 P CA 0.688 63.845 63.100 0.096 0.000 0.770 174 P CB -0.220 31.527 31.700 0.078 0.000 0.837 175 I N -6.342 114.246 120.570 0.031 0.000 4.082 175 I HA 0.463 4.631 4.170 -0.003 0.000 0.337 175 I C 0.534 176.590 176.117 -0.101 0.000 1.352 175 I CA -0.696 60.602 61.300 -0.003 0.000 1.097 175 I CB 0.055 38.068 38.000 0.021 0.000 1.048 175 I HN -0.300 nan 8.210 nan 0.000 0.393 176 A N 1.432 124.145 122.820 -0.178 0.000 2.371 176 A HA 0.262 4.581 4.320 -0.003 0.000 0.257 176 A C 0.480 177.901 177.584 -0.271 0.000 1.089 176 A CA -0.142 51.662 52.037 -0.388 0.000 0.794 176 A CB 0.290 18.798 19.000 -0.820 0.000 1.029 176 A HN 0.393 nan 8.150 nan 0.000 0.488 177 D N 0.223 120.454 120.400 -0.281 0.000 2.338 177 D HA 0.128 4.767 4.640 -0.003 0.000 0.208 177 D C -0.175 175.983 176.300 -0.238 0.000 0.997 177 D CA 1.038 54.895 54.000 -0.238 0.000 0.880 177 D CB 0.545 41.120 40.800 -0.375 0.000 0.980 177 D HN 0.242 nan 8.370 nan 0.000 0.509 178 V N 1.293 121.020 119.914 -0.312 0.000 2.588 178 V HA 0.373 4.491 4.120 -0.003 0.000 0.304 178 V C -0.971 174.932 176.094 -0.318 0.000 1.042 178 V CA -0.721 61.453 62.300 -0.210 0.000 0.877 178 V CB 1.936 33.657 31.823 -0.169 0.000 0.996 178 V HN -0.109 nan 8.190 nan 0.000 0.425 179 F N 2.858 122.708 119.950 -0.165 0.000 2.493 179 F HA 0.600 5.126 4.527 -0.003 0.000 0.329 179 F C -0.080 175.620 175.800 -0.167 0.000 1.126 179 F CA -1.019 56.910 58.000 -0.118 0.000 0.937 179 F CB 2.147 41.081 39.000 -0.109 0.000 1.146 179 F HN 0.163 nan 8.300 nan 0.000 0.442 180 V N 4.949 124.865 119.914 0.003 0.000 2.333 180 V HA 0.424 4.542 4.120 -0.003 0.000 0.274 180 V C -0.368 175.541 176.094 -0.310 0.000 1.028 180 V CA -0.592 61.606 62.300 -0.170 0.000 0.851 180 V CB 1.217 33.001 31.823 -0.065 0.000 1.000 180 V HN 0.512 nan 8.190 nan 0.000 0.456 181 V N 4.492 124.167 119.914 -0.399 0.000 2.555 181 V HA 0.503 4.621 4.120 -0.003 0.000 0.302 181 V C -0.908 174.909 176.094 -0.461 0.000 1.038 181 V CA -0.858 61.242 62.300 -0.332 0.000 0.887 181 V CB 2.018 33.756 31.823 -0.143 0.000 0.991 181 V HN 0.887 nan 8.190 nan 0.000 0.434 182 W N 3.180 124.440 121.300 -0.066 0.000 2.391 182 W HA 0.792 5.451 4.660 -0.003 0.000 0.311 182 W C 0.136 176.668 176.519 0.021 0.000 1.087 182 W CA -0.206 57.129 57.345 -0.016 0.000 1.209 182 W CB 1.671 31.076 29.460 -0.092 0.000 1.273 182 W HN 0.731 nan 8.180 nan 0.000 0.482 183 A N 2.649 125.637 122.820 0.280 0.000 2.587 183 A HA 0.666 4.985 4.320 -0.003 0.000 0.293 183 A C -1.133 176.550 177.584 0.164 0.000 1.087 183 A CA -1.214 50.906 52.037 0.139 0.000 0.692 183 A CB 1.444 20.407 19.000 -0.061 0.000 1.291 183 A HN 0.538 nan 8.150 nan 0.000 0.407 184 K N 0.315 120.763 120.400 0.080 0.000 2.276 184 K HA 0.468 4.786 4.320 -0.003 0.000 0.283 184 K C -1.372 175.268 176.600 0.068 0.000 1.044 184 K CA -0.328 56.000 56.287 0.068 0.000 0.944 184 K CB 1.255 33.777 32.500 0.036 0.000 1.012 184 K HN 0.477 nan 8.250 nan 0.000 0.472 185 L N 2.834 124.109 121.223 0.088 0.000 2.381 185 L HA 0.242 4.580 4.340 -0.003 0.000 0.274 185 L C -0.968 175.946 176.870 0.074 0.000 0.988 185 L CA -0.460 54.443 54.840 0.104 0.000 0.824 185 L CB 1.657 43.811 42.059 0.158 0.000 1.263 185 L HN 0.506 nan 8.230 nan 0.000 0.410 186 D N 3.806 124.246 120.400 0.067 0.000 2.363 186 D HA 0.405 5.043 4.640 -0.003 0.000 0.263 186 D C -0.390 175.944 176.300 0.057 0.000 1.258 186 D CA 0.902 54.932 54.000 0.049 0.000 0.907 186 D CB 0.794 41.618 40.800 0.039 0.000 1.107 186 D HN 0.743 nan 8.370 nan 0.000 0.495 187 E N 2.622 122.847 120.200 0.041 0.000 2.141 187 E HA 0.498 4.847 4.350 -0.003 0.000 0.259 187 E C 0.557 177.171 176.600 0.024 0.000 0.883 187 E CA -0.248 56.174 56.400 0.037 0.000 0.744 187 E CB 0.050 29.768 29.700 0.030 0.000 1.150 187 E HN 0.706 nan 8.360 nan 0.000 0.420 188 D N 0.744 121.159 120.400 0.024 0.000 2.708 188 D HA 0.167 4.806 4.640 -0.003 0.000 0.236 188 D C 1.612 177.919 176.300 0.013 0.000 1.146 188 D CA 1.990 56.000 54.000 0.016 0.000 0.662 188 D CB -2.029 38.779 40.800 0.013 0.000 1.059 188 D HN 2.243 nan 8.370 nan 0.000 0.428 189 G N -1.669 107.140 108.800 0.014 0.000 2.195 189 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.246 189 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.246 189 G C 0.361 175.266 174.900 0.009 0.000 0.984 189 G CA 0.637 45.743 45.100 0.010 0.000 0.633 189 G HN 1.213 nan 8.290 nan 0.000 0.525 190 R N 0.919 121.424 120.500 0.009 0.000 2.637 190 R HA 0.500 4.839 4.340 -0.003 0.000 0.291 190 R C -1.158 175.148 176.300 0.009 0.000 0.963 190 R CA -0.930 55.174 56.100 0.006 0.000 0.901 190 R CB 1.049 31.350 30.300 0.001 0.000 1.160 190 R HN 0.164 nan 8.270 nan 0.000 0.457 191 D N 2.369 122.773 120.400 0.007 0.000 2.351 191 D HA 0.152 4.790 4.640 -0.003 0.000 0.251 191 D C -0.066 176.237 176.300 0.004 0.000 1.137 191 D CA 0.303 54.310 54.000 0.011 0.000 0.879 191 D CB 1.197 42.002 40.800 0.009 0.000 1.181 191 D HN 0.172 nan 8.370 nan 0.000 0.448 192 E N 1.569 121.776 120.200 0.011 0.000 2.266 192 E HA 0.376 4.724 4.350 -0.003 0.000 0.268 192 E C 0.067 176.674 176.600 0.013 0.000 0.879 192 E CA -0.793 55.604 56.400 -0.004 0.000 0.762 192 E CB 2.310 32.004 29.700 -0.011 0.000 1.199 192 E HN 0.330 nan 8.360 nan 0.000 0.422 193 I N 3.231 123.798 120.570 -0.005 0.000 2.471 193 I HA 0.133 4.301 4.170 -0.003 0.000 0.286 193 I C 0.474 176.627 176.117 0.060 0.000 1.079 193 I CA -0.030 61.295 61.300 0.041 0.000 1.398 193 I CB 0.240 38.231 38.000 -0.015 0.000 1.403 193 I HN 0.045 nan 8.210 nan 0.000 0.530 194 R N 4.325 124.897 120.500 0.119 0.000 2.854 194 R HA 0.637 4.975 4.340 -0.003 0.000 0.271 194 R C -0.339 175.918 176.300 -0.071 0.000 0.994 194 R CA -1.013 55.055 56.100 -0.053 0.000 0.945 194 R CB 1.816 31.920 30.300 -0.326 0.000 1.194 194 R HN 0.714 nan 8.270 nan 0.000 0.476 195 G N 0.941 109.457 108.800 -0.474 0.000 2.379 195 G HA2 0.669 4.627 3.960 -0.003 0.000 0.327 195 G HA3 0.669 4.627 3.960 -0.003 0.000 0.327 195 G C -1.168 173.140 174.900 -0.987 0.000 1.145 195 G CA -0.279 44.239 45.100 -0.969 0.000 0.905 195 G HN 0.250 nan 8.290 nan 0.000 0.466 196 F N 0.436 120.038 119.950 -0.579 0.000 2.551 196 F HA 0.511 5.037 4.527 -0.003 0.000 0.316 196 F C 0.192 175.766 175.800 -0.377 0.000 1.089 196 F CA -0.832 56.919 58.000 -0.416 0.000 0.915 196 F CB 2.551 41.331 39.000 -0.366 0.000 1.186 196 F HN 0.175 nan 8.300 nan 0.000 0.456 197 I N 4.344 124.825 120.570 -0.147 0.000 2.312 197 I HA 0.330 4.498 4.170 -0.003 0.000 0.290 197 I C -0.996 175.042 176.117 -0.132 0.000 1.008 197 I CA -0.456 60.715 61.300 -0.213 0.000 1.226 197 I CB 0.877 38.650 38.000 -0.378 0.000 1.371 197 I HN 0.303 nan 8.210 nan 0.000 0.468 198 L N 6.641 127.812 121.223 -0.086 0.000 2.334 198 L HA 0.495 4.834 4.340 -0.003 0.000 0.272 198 L C 0.046 176.922 176.870 0.010 0.000 1.020 198 L CA -0.339 54.460 54.840 -0.069 0.000 0.812 198 L CB 1.315 43.280 42.059 -0.156 0.000 1.264 198 L HN 0.501 nan 8.230 nan 0.000 0.439 199 E N 0.383 120.570 120.200 -0.021 0.000 2.235 199 E HA 0.238 4.587 4.350 -0.003 0.000 0.265 199 E C 0.061 176.658 176.600 -0.005 0.000 0.940 199 E CA -0.646 55.752 56.400 -0.003 0.000 0.819 199 E CB 1.648 31.313 29.700 -0.058 0.000 1.206 199 E HN 0.535 nan 8.360 nan 0.000 0.409 200 K N 0.580 121.023 120.400 0.072 0.000 2.209 200 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 200 K C 1.415 178.001 176.600 -0.024 0.000 1.048 200 K CA 1.570 57.917 56.287 0.100 0.000 0.940 200 K CB -0.132 32.464 32.500 0.160 0.000 0.729 200 K HN 0.540 nan 8.250 nan 0.000 0.451 201 G N 1.318 110.102 108.800 -0.027 0.000 2.744 201 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.211 201 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.211 201 G C 0.252 175.131 174.900 -0.036 0.000 1.143 201 G CA -0.014 45.072 45.100 -0.024 0.000 0.788 201 G HN 0.494 nan 8.290 nan 0.000 0.534 202 C N 1.333 120.596 119.300 -0.062 0.000 2.419 202 C HA 0.111 4.569 4.460 -0.003 0.000 0.398 202 C C 2.302 177.256 174.990 -0.060 0.000 1.498 202 C CA -0.002 58.983 59.018 -0.057 0.000 1.494 202 C CB -0.265 27.406 27.740 -0.114 0.000 2.485 202 C HN 0.640 nan 8.230 nan 0.000 0.608 203 K N 3.888 124.274 120.400 -0.024 0.000 2.032 203 K HA -0.110 4.209 4.320 -0.003 0.000 0.209 203 K C 1.791 178.362 176.600 -0.048 0.000 1.048 203 K CA 2.066 58.335 56.287 -0.030 0.000 0.927 203 K CB -0.391 32.098 32.500 -0.017 0.000 0.712 203 K HN 0.922 nan 8.250 nan 0.000 0.441 204 G N 0.796 109.566 108.800 -0.049 0.000 3.124 204 G HA2 0.054 4.012 3.960 -0.003 0.000 0.212 204 G HA3 0.054 4.012 3.960 -0.003 0.000 0.212 204 G C -0.173 174.662 174.900 -0.109 0.000 1.181 204 G CA -0.266 44.794 45.100 -0.067 0.000 0.803 204 G HN 0.188 nan 8.290 nan 0.000 0.529 205 L N 1.891 123.028 121.223 -0.143 0.000 2.296 205 L HA 0.707 5.046 4.340 -0.003 0.000 0.286 205 L C -0.164 176.598 176.870 -0.180 0.000 1.023 205 L CA -1.033 53.675 54.840 -0.220 0.000 0.812 205 L CB 1.848 43.692 42.059 -0.357 0.000 1.223 205 L HN 0.008 nan 8.230 nan 0.000 0.421 206 S N 3.492 119.097 115.700 -0.158 0.000 2.536 206 S HA 0.917 5.385 4.470 -0.003 0.000 0.287 206 S C -0.444 174.107 174.600 -0.082 0.000 1.101 206 S CA -0.250 57.889 58.200 -0.101 0.000 0.950 206 S CB 1.840 65.001 63.200 -0.066 0.000 1.056 206 S HN 1.088 nan 8.310 nan 0.000 0.481 207 A N 2.647 125.455 122.820 -0.019 0.000 3.258 207 A HA 0.597 4.915 4.320 -0.003 0.000 0.318 207 A C -2.757 174.854 177.584 0.046 0.000 0.990 207 A CA -1.462 50.607 52.037 0.054 0.000 0.885 207 A CB 0.011 19.127 19.000 0.193 0.000 1.090 207 A HN 0.649 nan 8.150 nan 0.000 0.479 208 P HA 0.329 nan 4.420 nan 0.000 0.271 208 P C 0.229 177.527 177.300 -0.003 0.000 1.216 208 P CA 0.320 63.422 63.100 0.004 0.000 0.771 208 P CB 1.213 32.901 31.700 -0.021 0.000 0.864 209 A N 4.365 127.197 122.820 0.019 0.000 2.386 209 A HA 0.428 4.746 4.320 -0.003 0.000 0.248 209 A C 0.217 177.759 177.584 -0.071 0.000 1.082 209 A CA -0.340 51.683 52.037 -0.023 0.000 0.789 209 A CB -0.224 18.806 19.000 0.050 0.000 1.025 209 A HN 0.549 nan 8.150 nan 0.000 0.490 210 I N 1.221 121.673 120.570 -0.196 0.000 2.406 210 I HA 0.413 4.581 4.170 -0.003 0.000 0.290 210 I C -0.362 175.578 176.117 -0.295 0.000 0.999 210 I CA -0.177 61.018 61.300 -0.175 0.000 1.124 210 I CB 1.706 39.567 38.000 -0.232 0.000 1.289 210 I HN 0.829 nan 8.210 nan 0.000 0.441 211 H N 2.441 121.535 119.070 0.040 0.000 2.864 211 H HA 0.681 5.236 4.556 -0.003 0.000 0.354 211 H C 0.602 175.966 175.328 0.060 0.000 1.208 211 H CA -0.095 55.984 56.048 0.050 0.000 1.191 211 H CB 1.926 31.705 29.762 0.028 0.000 1.889 211 H HN 0.715 nan 8.280 nan 0.000 0.574 212 G N 0.534 109.447 108.800 0.188 0.000 2.131 212 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.223 212 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.223 212 G C -0.216 174.745 174.900 0.102 0.000 0.990 212 G CA -0.284 44.886 45.100 0.116 0.000 0.671 212 G HN 0.428 nan 8.290 nan 0.000 0.521 213 K N -0.236 120.219 120.400 0.093 0.000 2.319 213 K HA 0.451 4.770 4.320 -0.003 0.000 0.265 213 K C 1.417 178.020 176.600 0.004 0.000 1.000 213 K CA -0.046 56.284 56.287 0.071 0.000 0.943 213 K CB 1.706 34.241 32.500 0.059 0.000 0.950 213 K HN 0.005 nan 8.250 nan 0.000 0.485 214 V N 1.179 121.104 119.914 0.018 0.000 2.426 214 V HA 0.001 4.120 4.120 -0.003 0.000 0.242 214 V C 1.058 177.186 176.094 0.056 0.000 1.036 214 V CA 1.456 63.774 62.300 0.031 0.000 1.044 214 V CB 0.140 31.991 31.823 0.047 0.000 0.688 214 V HN 0.940 nan 8.190 nan 0.000 0.462 215 G N -1.692 107.142 108.800 0.058 0.000 2.537 215 G HA2 0.532 4.491 3.960 -0.003 0.000 0.323 215 G HA3 0.532 4.491 3.960 -0.003 0.000 0.323 215 G C -0.127 174.812 174.900 0.065 0.000 1.207 215 G CA -0.687 44.487 45.100 0.123 0.000 0.976 215 G HN 0.260 nan 8.290 nan 0.000 0.487 216 L N -1.100 120.201 121.223 0.130 0.000 3.843 216 L HA -0.232 4.107 4.340 -0.003 0.000 0.411 216 L C 2.141 178.998 176.870 -0.022 0.000 1.205 216 L CA 0.148 55.024 54.840 0.060 0.000 0.945 216 L CB -0.904 41.174 42.059 0.032 0.000 1.929 216 L HN 0.670 nan 8.230 nan 0.000 0.934 217 R N 0.356 120.752 120.500 -0.173 0.000 2.189 217 R HA -0.031 4.307 4.340 -0.003 0.000 0.223 217 R C 2.172 178.362 176.300 -0.183 0.000 1.092 217 R CA 1.247 57.137 56.100 -0.351 0.000 0.989 217 R CB -0.100 29.620 30.300 -0.968 0.000 0.876 217 R HN 0.571 nan 8.270 nan 0.000 0.457 218 A N 0.978 123.747 122.820 -0.086 0.000 2.209 218 A HA -0.024 4.294 4.320 -0.003 0.000 0.212 218 A C 0.792 178.314 177.584 -0.103 0.000 1.158 218 A CA 0.508 52.472 52.037 -0.123 0.000 0.742 218 A CB -0.044 18.744 19.000 -0.354 0.000 0.790 218 A HN 0.283 nan 8.150 nan 0.000 0.472 219 S N -0.605 115.067 115.700 -0.046 0.000 2.451 219 S HA 0.641 5.109 4.470 -0.003 0.000 0.301 219 S C -0.370 174.268 174.600 0.064 0.000 1.116 219 S CA -0.718 57.502 58.200 0.033 0.000 1.093 219 S CB 1.143 64.364 63.200 0.034 0.000 1.017 219 S HN 0.343 nan 8.310 nan 0.000 0.482 220 I N 3.922 124.557 120.570 0.107 0.000 2.496 220 I HA 0.388 4.556 4.170 -0.003 0.000 0.285 220 I C 0.043 176.209 176.117 0.083 0.000 1.080 220 I CA 0.399 61.747 61.300 0.080 0.000 1.404 220 I CB 0.813 38.881 38.000 0.113 0.000 1.403 220 I HN 0.991 nan 8.210 nan 0.000 0.539 221 T N 3.137 117.713 114.554 0.038 0.000 2.900 221 T HA 0.914 5.263 4.350 -0.003 0.000 0.295 221 T C -0.325 174.392 174.700 0.029 0.000 1.044 221 T CA -0.542 61.619 62.100 0.102 0.000 0.995 221 T CB 1.855 70.855 68.868 0.219 0.000 1.072 221 T HN 0.849 nan 8.240 nan 0.000 0.473 222 G N 0.716 109.553 108.800 0.061 0.000 2.619 222 G HA2 0.619 4.578 3.960 -0.003 0.000 0.305 222 G HA3 0.619 4.578 3.960 -0.003 0.000 0.305 222 G C -1.622 173.276 174.900 -0.003 0.000 1.330 222 G CA -0.951 44.146 45.100 -0.006 0.000 0.789 222 G HN 0.800 nan 8.290 nan 0.000 0.487 223 E N -1.157 119.020 120.200 -0.039 0.000 2.254 223 E HA 0.630 4.979 4.350 -0.003 0.000 0.258 223 E C -0.810 175.810 176.600 0.034 0.000 1.033 223 E CA -0.695 55.685 56.400 -0.034 0.000 0.893 223 E CB 2.397 32.033 29.700 -0.106 0.000 1.204 223 E HN 0.259 nan 8.360 nan 0.000 0.425 224 I N 1.278 121.865 120.570 0.028 0.000 2.436 224 I HA 0.261 4.430 4.170 -0.003 0.000 0.289 224 I C -1.086 175.002 176.117 -0.048 0.000 1.010 224 I CA -0.799 60.507 61.300 0.010 0.000 1.098 224 I CB 1.830 39.863 38.000 0.055 0.000 1.266 224 I HN 0.106 nan 8.210 nan 0.000 0.434 225 V N 7.399 127.264 119.914 -0.083 0.000 2.444 225 V HA 0.480 4.598 4.120 -0.003 0.000 0.294 225 V C -0.297 175.728 176.094 -0.115 0.000 1.022 225 V CA -0.526 61.721 62.300 -0.088 0.000 0.850 225 V CB 1.883 33.661 31.823 -0.075 0.000 0.992 225 V HN 0.463 nan 8.190 nan 0.000 0.426 226 L N 4.122 125.278 121.223 -0.112 0.000 2.325 226 L HA 0.653 4.992 4.340 -0.003 0.000 0.281 226 L C -0.905 175.907 176.870 -0.097 0.000 1.004 226 L CA -0.327 54.438 54.840 -0.125 0.000 0.823 226 L CB 1.909 43.880 42.059 -0.146 0.000 1.236 226 L HN 0.557 nan 8.230 nan 0.000 0.415 227 D N 4.220 124.568 120.400 -0.087 0.000 2.420 227 D HA 0.172 4.810 4.640 -0.003 0.000 0.255 227 D C -0.161 176.106 176.300 -0.056 0.000 1.185 227 D CA -0.285 53.675 54.000 -0.066 0.000 0.904 227 D CB 0.657 41.422 40.800 -0.057 0.000 1.102 227 D HN 0.584 nan 8.370 nan 0.000 0.534 228 E N 1.078 121.246 120.200 -0.052 0.000 2.228 228 E HA -0.211 4.137 4.350 -0.003 0.000 0.213 228 E C -0.579 176.012 176.600 -0.015 0.000 1.282 228 E CA 0.553 56.935 56.400 -0.030 0.000 0.707 228 E CB -1.142 28.547 29.700 -0.018 0.000 1.150 228 E HN 0.497 nan 8.360 nan 0.000 0.362 229 A N 1.406 124.194 122.820 -0.053 0.000 2.438 229 A HA 0.312 4.630 4.320 -0.003 0.000 0.280 229 A C -0.140 177.438 177.584 -0.010 0.000 1.160 229 A CA -0.186 51.819 52.037 -0.054 0.000 0.821 229 A CB -0.039 18.881 19.000 -0.134 0.000 1.101 229 A HN 0.338 nan 8.150 nan 0.000 0.515 230 F N 4.207 124.110 119.950 -0.078 0.000 2.467 230 F HA 0.449 4.975 4.527 -0.003 0.000 0.362 230 F C -0.212 175.573 175.800 -0.025 0.000 1.090 230 F CA -0.027 57.945 58.000 -0.047 0.000 1.202 230 F CB 0.836 39.814 39.000 -0.037 0.000 1.113 230 F HN 0.284 nan 8.300 nan 0.000 0.541 231 V N 8.653 128.084 119.914 -0.804 0.000 2.444 231 V HA 0.365 4.483 4.120 -0.003 0.000 0.294 231 V C -2.074 173.513 176.094 -0.844 0.000 1.022 231 V CA -1.863 60.083 62.300 -0.591 0.000 0.850 231 V CB 1.450 33.154 31.823 -0.198 0.000 0.992 231 V HN 0.652 nan 8.190 nan 0.000 0.426 232 P HA 0.171 nan 4.420 nan 0.000 0.272 232 P C 0.677 177.958 177.300 -0.031 0.000 1.230 232 P CA -0.034 62.885 63.100 -0.302 0.000 0.788 232 P CB 1.333 33.034 31.700 0.002 0.000 0.949 233 E N 0.757 120.972 120.200 0.025 0.000 2.130 233 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 233 E C 1.622 178.303 176.600 0.135 0.000 0.998 233 E CA 1.324 57.796 56.400 0.120 0.000 0.806 233 E CB -0.008 29.714 29.700 0.037 0.000 0.738 233 E HN 0.594 nan 8.360 nan 0.000 0.459 234 E N 0.201 120.450 120.200 0.081 0.000 2.516 234 E HA -0.128 4.221 4.350 -0.003 0.000 0.199 234 E C 0.512 177.146 176.600 0.057 0.000 1.069 234 E CA 0.679 57.118 56.400 0.064 0.000 0.876 234 E CB -0.024 29.717 29.700 0.068 0.000 0.843 234 E HN 0.145 nan 8.360 nan 0.000 0.530 235 N N 0.588 119.320 118.700 0.054 0.000 2.214 235 N HA 0.245 4.983 4.740 -0.003 0.000 0.214 235 N C -0.259 175.200 175.510 -0.085 0.000 1.132 235 N CA -0.174 52.886 53.050 0.017 0.000 0.856 235 N CB 0.738 39.243 38.487 0.030 0.000 1.020 235 N HN 0.236 nan 8.380 nan 0.000 0.509 236 I N 1.110 121.592 120.570 -0.146 0.000 2.472 236 I HA 0.154 4.322 4.170 -0.003 0.000 0.290 236 I C -0.373 175.521 176.117 -0.371 0.000 1.016 236 I CA -0.651 60.361 61.300 -0.481 0.000 1.348 236 I CB 0.870 38.505 38.000 -0.608 0.000 1.417 236 I HN -0.127 nan 8.210 nan 0.000 0.521 237 L N 9.698 130.651 121.223 -0.450 0.000 2.433 237 L HA 0.193 4.531 4.340 -0.003 0.000 0.275 237 L C -1.404 175.307 176.870 -0.265 0.000 1.128 237 L CA -1.152 53.529 54.840 -0.265 0.000 0.875 237 L CB 0.259 42.203 42.059 -0.191 0.000 1.171 237 L HN 0.547 nan 8.230 nan 0.000 0.463 238 P HA -0.077 nan 4.420 nan 0.000 0.227 238 P C 0.621 177.719 177.300 -0.338 0.000 1.161 238 P CA 1.136 64.008 63.100 -0.380 0.000 0.788 238 P CB 0.206 31.581 31.700 -0.541 0.000 0.822 239 H N -1.421 117.661 119.070 0.020 0.000 2.487 239 H HA 0.449 5.003 4.556 -0.003 0.000 0.290 239 H C -0.148 175.198 175.328 0.031 0.000 1.081 239 H CA -0.474 55.607 56.048 0.055 0.000 1.116 239 H CB 0.585 30.412 29.762 0.108 0.000 1.560 239 H HN -0.103 nan 8.280 nan 0.000 0.548 240 V N 1.485 121.381 119.914 -0.030 0.000 3.048 240 V HA 0.397 4.515 4.120 -0.003 0.000 0.303 240 V C -1.689 174.297 176.094 -0.180 0.000 1.214 240 V CA -0.824 61.337 62.300 -0.232 0.000 0.984 240 V CB 2.310 33.647 31.823 -0.809 0.000 1.054 240 V HN 0.448 nan 8.190 nan 0.000 0.430 241 K N 4.287 124.583 120.400 -0.174 0.000 2.512 241 K HA 0.934 5.253 4.320 -0.003 0.000 0.263 241 K C -0.011 176.487 176.600 -0.169 0.000 0.966 241 K CA -0.021 56.185 56.287 -0.135 0.000 0.851 241 K CB 2.084 34.528 32.500 -0.093 0.000 1.395 241 K HN 2.030 nan 8.250 nan 0.000 0.440 242 G N 0.775 109.479 108.800 -0.160 0.000 2.681 242 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.220 242 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.220 242 G C 0.316 175.000 174.900 -0.360 0.000 1.353 242 G CA -0.151 44.819 45.100 -0.216 0.000 0.872 242 G HN 0.558 nan 8.290 nan 0.000 0.557 243 L N 0.277 121.215 121.223 -0.475 0.000 2.275 243 L HA -0.003 4.336 4.340 -0.003 0.000 0.215 243 L C 3.053 179.437 176.870 -0.810 0.000 1.119 243 L CA 1.612 55.939 54.840 -0.855 0.000 0.790 243 L CB -0.412 40.933 42.059 -1.190 0.000 0.919 243 L HN 0.702 nan 8.230 nan 0.000 0.443 244 R N 0.764 120.989 120.500 -0.457 0.000 2.117 244 R HA -0.176 4.162 4.340 -0.003 0.000 0.243 244 R C 2.149 178.285 176.300 -0.273 0.000 1.143 244 R CA 1.614 57.569 56.100 -0.242 0.000 0.968 244 R CB -0.475 29.727 30.300 -0.163 0.000 0.863 244 R HN 0.365 nan 8.270 nan 0.000 0.444 245 G N 1.241 109.724 108.800 -0.528 0.000 2.604 245 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 245 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 245 G C -0.938 173.616 174.900 -0.577 0.000 1.265 245 G CA 0.738 45.430 45.100 -0.680 0.000 0.804 245 G HN 0.389 nan 8.290 nan 0.000 0.579 246 P HA -0.057 nan 4.420 nan 0.000 0.218 246 P C 1.652 179.019 177.300 0.112 0.000 1.149 246 P CA 0.990 63.729 63.100 -0.601 0.000 0.817 246 P CB -0.237 30.976 31.700 -0.812 0.000 0.785 247 F N -0.031 119.825 119.950 -0.157 0.000 2.234 247 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 247 F C 2.316 178.143 175.800 0.045 0.000 1.087 247 F CA 0.884 58.861 58.000 -0.039 0.000 1.340 247 F CB -0.895 38.071 39.000 -0.058 0.000 1.031 247 F HN -0.055 nan 8.300 nan 0.000 0.500 248 T N -0.406 114.324 114.554 0.293 0.000 2.720 248 T HA -0.217 4.131 4.350 -0.003 0.000 0.268 248 T C 1.958 176.805 174.700 0.245 0.000 1.037 248 T CA 1.467 63.739 62.100 0.287 0.000 1.144 248 T CB -0.720 68.411 68.868 0.439 0.000 0.864 248 T HN 0.370 nan 8.240 nan 0.000 0.444 249 C N 1.200 120.663 119.300 0.273 0.000 2.432 249 C HA 0.045 4.504 4.460 -0.003 0.000 0.277 249 C C 2.722 177.764 174.990 0.087 0.000 1.249 249 C CA 0.298 59.428 59.018 0.186 0.000 1.725 249 C CB -1.507 26.367 27.740 0.223 0.000 2.028 249 C HN 0.505 nan 8.230 nan 0.000 0.477 250 L N 1.027 122.310 121.223 0.100 0.000 2.046 250 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 250 L C 2.589 179.507 176.870 0.080 0.000 1.077 250 L CA 1.383 56.262 54.840 0.064 0.000 0.747 250 L CB -0.915 41.185 42.059 0.067 0.000 0.896 250 L HN 0.491 nan 8.230 nan 0.000 0.432 251 N N -0.396 118.358 118.700 0.090 0.000 2.104 251 N HA -0.207 4.531 4.740 -0.003 0.000 0.190 251 N C 2.114 177.707 175.510 0.138 0.000 1.024 251 N CA 1.805 54.909 53.050 0.090 0.000 0.853 251 N CB 0.023 38.555 38.487 0.075 0.000 1.008 251 N HN 0.210 nan 8.380 nan 0.000 0.424 252 S N 0.531 116.336 115.700 0.174 0.000 2.356 252 S HA -0.070 4.399 4.470 -0.003 0.000 0.223 252 S C 2.047 176.862 174.600 0.357 0.000 1.032 252 S CA 1.390 59.758 58.200 0.280 0.000 1.005 252 S CB -0.208 63.146 63.200 0.257 0.000 0.867 252 S HN 0.404 nan 8.310 nan 0.000 0.449 253 A N 1.592 124.547 122.820 0.226 0.000 1.902 253 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 253 A C 2.231 179.903 177.584 0.147 0.000 1.181 253 A CA 1.432 53.582 52.037 0.189 0.000 0.623 253 A CB -0.617 18.424 19.000 0.067 0.000 0.818 253 A HN 0.631 nan 8.150 nan 0.000 0.443 254 R N -2.199 118.377 120.500 0.127 0.000 2.120 254 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 254 R C 2.108 178.457 176.300 0.082 0.000 1.123 254 R CA 1.570 57.717 56.100 0.077 0.000 0.975 254 R CB -0.510 29.825 30.300 0.058 0.000 0.866 254 R HN 0.748 nan 8.270 nan 0.000 0.446 255 Y N 0.772 121.099 120.300 0.045 0.000 2.181 255 Y HA -0.164 4.385 4.550 -0.003 0.000 0.288 255 Y C 2.297 178.231 175.900 0.056 0.000 1.146 255 Y CA 1.715 59.853 58.100 0.063 0.000 1.164 255 Y CB -0.476 38.042 38.460 0.097 0.000 0.982 255 Y HN 0.038 nan 8.280 nan 0.000 0.515 256 G N 0.308 109.033 108.800 -0.124 0.000 2.408 256 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 256 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 256 G C 1.639 176.417 174.900 -0.204 0.000 1.150 256 G CA 1.165 46.008 45.100 -0.429 0.000 0.776 256 G HN 0.510 nan 8.290 nan 0.000 0.542 257 I N 1.396 121.910 120.570 -0.094 0.000 2.286 257 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 257 I C 3.253 179.320 176.117 -0.084 0.000 1.115 257 I CA 0.893 62.156 61.300 -0.062 0.000 1.392 257 I CB -0.147 37.834 38.000 -0.030 0.000 1.065 257 I HN 0.232 nan 8.210 nan 0.000 0.418 258 A N 0.032 122.775 122.820 -0.128 0.000 1.940 258 A HA -0.232 4.087 4.320 -0.003 0.000 0.219 258 A C 1.986 179.440 177.584 -0.216 0.000 1.176 258 A CA 1.488 53.413 52.037 -0.187 0.000 0.631 258 A CB -0.980 17.878 19.000 -0.238 0.000 0.814 258 A HN 0.548 nan 8.150 nan 0.000 0.446 259 W N -0.466 120.629 121.300 -0.340 0.000 2.443 259 W HA 0.136 4.795 4.660 -0.002 0.000 0.296 259 W C 2.553 178.957 176.519 -0.191 0.000 1.202 259 W CA 1.013 58.187 57.345 -0.285 0.000 1.312 259 W CB -0.539 28.694 29.460 -0.379 0.000 1.120 259 W HN 0.354 nan 8.180 nan 0.000 0.536 260 G N 0.169 109.000 108.800 0.052 0.000 2.418 260 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 260 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 260 G C 1.649 176.550 174.900 0.002 0.000 1.158 260 G CA 1.398 46.511 45.100 0.022 0.000 0.771 260 G HN 0.281 nan 8.290 nan 0.000 0.545 261 A N 0.467 123.270 122.820 -0.028 0.000 1.978 261 A HA 0.083 4.402 4.320 -0.003 0.000 0.220 261 A C 2.408 179.955 177.584 -0.062 0.000 1.170 261 A CA 1.247 53.258 52.037 -0.043 0.000 0.636 261 A CB -0.349 18.620 19.000 -0.052 0.000 0.810 261 A HN 0.373 nan 8.150 nan 0.000 0.448 262 L N -0.925 120.256 121.223 -0.069 0.000 2.141 262 L HA -0.074 4.264 4.340 -0.003 0.000 0.209 262 L C 2.769 179.614 176.870 -0.041 0.000 1.094 262 L CA 0.822 55.617 54.840 -0.075 0.000 0.763 262 L CB -0.634 41.354 42.059 -0.118 0.000 0.908 262 L HN 0.486 nan 8.230 nan 0.000 0.437 263 G N -0.312 108.483 108.800 -0.008 0.000 2.404 263 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.215 263 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.215 263 G C 1.789 176.632 174.900 -0.096 0.000 1.174 263 G CA 0.752 45.848 45.100 -0.007 0.000 0.780 263 G HN 0.441 nan 8.290 nan 0.000 0.537 264 A N 1.217 123.960 122.820 -0.128 0.000 1.902 264 A HA 0.239 4.558 4.320 -0.003 0.000 0.217 264 A C 2.819 180.188 177.584 -0.358 0.000 1.181 264 A CA 2.303 54.140 52.037 -0.333 0.000 0.623 264 A CB -0.811 18.088 19.000 -0.169 0.000 0.818 264 A HN 0.792 nan 8.150 nan 0.000 0.443 265 A N -0.259 122.452 122.820 -0.182 0.000 1.902 265 A HA -0.201 4.118 4.320 -0.003 0.000 0.217 265 A C 1.930 179.460 177.584 -0.089 0.000 1.181 265 A CA 1.740 53.702 52.037 -0.125 0.000 0.623 265 A CB -0.583 18.363 19.000 -0.090 0.000 0.818 265 A HN 0.637 nan 8.150 nan 0.000 0.443 266 E N -0.199 119.943 120.200 -0.096 0.000 2.085 266 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 266 E C 2.360 178.710 176.600 -0.416 0.000 0.994 266 E CA 1.381 57.683 56.400 -0.163 0.000 0.801 266 E CB -0.162 29.451 29.700 -0.146 0.000 0.743 266 E HN 0.592 nan 8.360 nan 0.000 0.453 267 S N 0.262 115.789 115.700 -0.288 0.000 2.359 267 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 267 S C 2.179 176.704 174.600 -0.126 0.000 1.035 267 S CA 1.028 59.108 58.200 -0.200 0.000 1.018 267 S CB -0.332 62.735 63.200 -0.221 0.000 0.876 267 S HN 0.404 nan 8.310 nan 0.000 0.448 268 C N 0.229 119.433 119.300 -0.161 0.000 2.432 268 C HA -0.095 4.363 4.460 -0.003 0.000 0.277 268 C C 2.293 177.328 174.990 0.075 0.000 1.249 268 C CA 0.344 59.338 59.018 -0.041 0.000 1.725 268 C CB -1.465 26.237 27.740 -0.063 0.000 2.028 268 C HN 0.860 nan 8.230 nan 0.000 0.477 269 W N 1.492 122.719 121.300 -0.121 0.000 2.333 269 W HA -0.159 4.500 4.660 -0.002 0.000 0.316 269 W C 2.434 179.018 176.519 0.107 0.000 1.215 269 W CA 1.917 59.244 57.345 -0.029 0.000 1.278 269 W CB -1.282 28.152 29.460 -0.042 0.000 1.154 269 W HN 0.541 nan 8.180 nan 0.000 0.486 270 H N -0.745 118.285 119.070 -0.066 0.000 2.353 270 H HA -0.167 4.387 4.556 -0.003 0.000 0.300 270 H C 2.323 177.617 175.328 -0.056 0.000 1.090 270 H CA 1.772 57.718 56.048 -0.171 0.000 1.327 270 H CB -0.267 29.429 29.762 -0.111 0.000 1.383 270 H HN 0.154 nan 8.280 nan 0.000 0.508 271 I N 0.721 121.357 120.570 0.111 0.000 2.179 271 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 271 I C 2.809 178.968 176.117 0.069 0.000 1.088 271 I CA 0.874 62.215 61.300 0.069 0.000 1.357 271 I CB -0.273 37.745 38.000 0.029 0.000 1.051 271 I HN 0.298 nan 8.210 nan 0.000 0.409 272 A N 0.688 123.551 122.820 0.070 0.000 1.902 272 A HA -0.254 4.065 4.320 -0.003 0.000 0.217 272 A C 2.455 180.114 177.584 0.124 0.000 1.181 272 A CA 1.810 53.901 52.037 0.091 0.000 0.623 272 A CB -0.677 18.383 19.000 0.100 0.000 0.818 272 A HN 0.360 nan 8.150 nan 0.000 0.443 273 R N -0.896 119.654 120.500 0.084 0.000 2.073 273 R HA -0.228 4.111 4.340 -0.003 0.000 0.234 273 R C 2.369 178.647 176.300 -0.036 0.000 1.134 273 R CA 2.034 58.126 56.100 -0.013 0.000 0.952 273 R CB -0.291 29.898 30.300 -0.185 0.000 0.850 273 R HN 0.513 nan 8.270 nan 0.000 0.433 274 Q N -0.365 119.430 119.800 -0.009 0.000 2.124 274 Q HA -0.202 4.137 4.340 -0.003 0.000 0.202 274 Q C 1.713 177.734 176.000 0.034 0.000 0.977 274 Q CA 1.778 57.579 55.803 -0.004 0.000 0.850 274 Q CB -0.527 28.223 28.738 0.020 0.000 0.901 274 Q HN 0.519 nan 8.270 nan 0.000 0.429 275 Y N 0.020 120.297 120.300 -0.039 0.000 2.145 275 Y HA -0.193 4.355 4.550 -0.003 0.000 0.286 275 Y C 1.950 177.827 175.900 -0.038 0.000 1.145 275 Y CA 2.006 60.085 58.100 -0.036 0.000 1.148 275 Y CB -0.297 38.137 38.460 -0.043 0.000 0.981 275 Y HN 0.101 nan 8.280 nan 0.000 0.507 276 V N -1.626 118.293 119.914 0.008 0.000 2.809 276 V HA -0.172 3.946 4.120 -0.003 0.000 0.256 276 V C 2.046 178.066 176.094 -0.122 0.000 1.080 276 V CA 1.587 63.841 62.300 -0.077 0.000 1.102 276 V CB -0.957 30.882 31.823 0.028 0.000 0.705 276 V HN 0.456 nan 8.190 nan 0.000 0.475 277 L N 0.095 121.253 121.223 -0.108 0.000 2.072 277 L HA -0.035 4.304 4.340 -0.003 0.000 0.205 277 L C 2.485 179.277 176.870 -0.129 0.000 1.079 277 L CA 1.757 56.532 54.840 -0.109 0.000 0.752 277 L CB -0.584 41.415 42.059 -0.100 0.000 0.906 277 L HN 0.291 nan 8.230 nan 0.000 0.436 278 D N -0.687 119.615 120.400 -0.164 0.000 2.162 278 D HA -0.013 4.625 4.640 -0.003 0.000 0.203 278 D C 0.946 177.112 176.300 -0.224 0.000 0.967 278 D CA 0.758 54.657 54.000 -0.168 0.000 0.840 278 D CB 0.170 40.884 40.800 -0.144 0.000 0.972 278 D HN 0.027 nan 8.370 nan 0.000 0.482 279 R N 1.285 121.568 120.500 -0.361 0.000 2.404 279 R HA 0.416 4.754 4.340 -0.003 0.000 0.291 279 R C 0.389 176.547 176.300 -0.236 0.000 1.025 279 R CA -0.176 55.708 56.100 -0.361 0.000 0.991 279 R CB 1.457 31.375 30.300 -0.637 0.000 1.053 279 R HN 0.006 nan 8.270 nan 0.000 0.479 280 K N 1.538 121.830 120.400 -0.181 0.000 2.281 280 K HA 0.389 4.707 4.320 -0.003 0.000 0.242 280 K C -0.562 175.927 176.600 -0.185 0.000 0.971 280 K CA -0.764 55.436 56.287 -0.145 0.000 0.834 280 K CB 2.308 34.746 32.500 -0.103 0.000 1.181 280 K HN 0.401 nan 8.250 nan 0.000 0.435 281 Q N 1.487 121.159 119.800 -0.213 0.000 2.281 281 Q HA 0.226 4.564 4.340 -0.003 0.000 0.263 281 Q C -1.228 174.558 176.000 -0.357 0.000 0.989 281 Q CA -0.440 55.097 55.803 -0.443 0.000 0.852 281 Q CB 0.907 29.280 28.738 -0.609 0.000 1.337 281 Q HN 0.708 nan 8.270 nan 0.000 0.418 282 F N 2.229 122.173 119.950 -0.010 0.000 3.074 282 F HA -0.282 4.244 4.527 -0.002 0.000 0.289 282 F C 1.046 176.839 175.800 -0.012 0.000 0.863 282 F CA 0.719 58.713 58.000 -0.009 0.000 1.121 282 F CB -1.754 37.242 39.000 -0.007 0.000 1.169 282 F HN 0.963 nan 8.300 nan 0.000 0.570 283 G N 0.459 109.307 108.800 0.080 0.000 2.143 283 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.249 283 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.249 283 G C 0.055 174.970 174.900 0.025 0.000 0.981 283 G CA 0.300 45.426 45.100 0.045 0.000 0.665 283 G HN 0.958 nan 8.290 nan 0.000 0.528 284 R N -1.429 119.081 120.500 0.017 0.000 2.739 284 R HA 0.699 5.038 4.340 -0.003 0.000 0.271 284 R C -3.357 172.924 176.300 -0.032 0.000 1.010 284 R CA -2.192 53.908 56.100 0.000 0.000 0.897 284 R CB 1.116 31.432 30.300 0.025 0.000 1.236 284 R HN 0.019 nan 8.270 nan 0.000 0.466 285 P HA 0.013 nan 4.420 nan 0.000 0.268 285 P C 0.498 177.761 177.300 -0.060 0.000 1.208 285 P CA -0.446 62.611 63.100 -0.071 0.000 0.777 285 P CB 0.436 32.095 31.700 -0.068 0.000 0.875 286 L N 2.319 123.490 121.223 -0.086 0.000 2.187 286 L HA -0.195 4.143 4.340 -0.003 0.000 0.213 286 L C 2.320 179.176 176.870 -0.023 0.000 1.100 286 L CA 2.046 56.853 54.840 -0.055 0.000 0.765 286 L CB -1.842 40.179 42.059 -0.063 0.000 0.904 286 L HN 0.434 nan 8.230 nan 0.000 0.437 287 A N -0.856 121.943 122.820 -0.036 0.000 2.178 287 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 287 A C 2.380 179.955 177.584 -0.015 0.000 1.157 287 A CA 1.234 53.256 52.037 -0.026 0.000 0.689 287 A CB -0.649 18.322 19.000 -0.048 0.000 0.787 287 A HN 0.357 nan 8.150 nan 0.000 0.465 288 A N -0.137 122.678 122.820 -0.009 0.000 2.167 288 A HA 0.028 4.346 4.320 -0.003 0.000 0.214 288 A C 0.789 178.383 177.584 0.017 0.000 1.151 288 A CA 0.007 52.046 52.037 0.003 0.000 0.735 288 A CB -0.250 18.756 19.000 0.010 0.000 0.802 288 A HN 0.520 nan 8.150 nan 0.000 0.467 289 N N 0.406 119.120 118.700 0.023 0.000 2.472 289 N HA 0.124 4.863 4.740 -0.003 0.000 0.277 289 N C 0.486 176.010 175.510 0.024 0.000 1.081 289 N CA -0.088 52.982 53.050 0.033 0.000 0.973 289 N CB 0.988 39.502 38.487 0.045 0.000 1.105 289 N HN 0.413 nan 8.380 nan 0.000 0.470 290 Q N 1.431 121.244 119.800 0.021 0.000 2.124 290 Q HA -0.092 4.247 4.340 -0.003 0.000 0.202 290 Q C 1.746 177.755 176.000 0.015 0.000 0.977 290 Q CA 1.241 57.053 55.803 0.014 0.000 0.850 290 Q CB 0.044 28.788 28.738 0.011 0.000 0.901 290 Q HN 0.589 nan 8.270 nan 0.000 0.429 291 L N 0.206 121.441 121.223 0.020 0.000 2.083 291 L HA -0.205 4.134 4.340 -0.003 0.000 0.209 291 L C 2.271 179.153 176.870 0.020 0.000 1.083 291 L CA 0.662 55.514 54.840 0.019 0.000 0.752 291 L CB -0.425 41.648 42.059 0.025 0.000 0.899 291 L HN 0.290 nan 8.230 nan 0.000 0.433 292 I N -0.289 120.296 120.570 0.025 0.000 2.252 292 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 292 I C 2.610 178.743 176.117 0.027 0.000 1.102 292 I CA 1.465 62.782 61.300 0.029 0.000 1.385 292 I CB -1.024 36.995 38.000 0.032 0.000 1.064 292 I HN 0.422 nan 8.210 nan 0.000 0.414 293 Q N 0.500 120.313 119.800 0.021 0.000 2.135 293 Q HA -0.259 4.079 4.340 -0.003 0.000 0.204 293 Q C 2.230 178.240 176.000 0.018 0.000 0.981 293 Q CA 1.551 57.366 55.803 0.020 0.000 0.856 293 Q CB -0.198 28.547 28.738 0.013 0.000 0.902 293 Q HN 0.454 nan 8.270 nan 0.000 0.425 294 K N 1.369 121.775 120.400 0.010 0.000 2.063 294 K HA -0.186 4.133 4.320 -0.003 0.000 0.208 294 K C 1.839 178.435 176.600 -0.007 0.000 1.048 294 K CA 1.386 57.673 56.287 -0.000 0.000 0.928 294 K CB 0.124 32.623 32.500 -0.002 0.000 0.713 294 K HN 0.017 nan 8.250 nan 0.000 0.442 295 K N 0.508 120.907 120.400 -0.001 0.000 2.057 295 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 295 K C 2.136 178.726 176.600 -0.016 0.000 1.050 295 K CA 1.399 57.680 56.287 -0.010 0.000 0.935 295 K CB -0.130 32.373 32.500 0.005 0.000 0.715 295 K HN 0.141 nan 8.250 nan 0.000 0.439 296 L N 0.598 121.837 121.223 0.027 0.000 2.083 296 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 296 L C 2.605 179.470 176.870 -0.009 0.000 1.083 296 L CA 1.139 56.020 54.840 0.069 0.000 0.752 296 L CB -0.645 41.500 42.059 0.144 0.000 0.899 296 L HN 0.234 nan 8.230 nan 0.000 0.433 297 A N -0.094 122.723 122.820 -0.004 0.000 1.902 297 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 297 A C 1.943 179.471 177.584 -0.093 0.000 1.181 297 A CA 1.965 53.990 52.037 -0.020 0.000 0.623 297 A CB -0.498 18.501 19.000 -0.002 0.000 0.818 297 A HN 0.347 nan 8.150 nan 0.000 0.443 298 D N -0.369 119.972 120.400 -0.099 0.000 2.117 298 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 298 D C 2.051 178.222 176.300 -0.215 0.000 0.987 298 D CA 1.428 55.353 54.000 -0.124 0.000 0.829 298 D CB -0.357 40.390 40.800 -0.089 0.000 0.961 298 D HN 0.504 nan 8.370 nan 0.000 0.460 299 M N 0.221 119.641 119.600 -0.300 0.000 2.086 299 M HA -0.186 4.293 4.480 -0.003 0.000 0.261 299 M C 2.369 178.198 176.300 -0.786 0.000 1.067 299 M CA 1.312 56.315 55.300 -0.495 0.000 1.116 299 M CB -0.292 31.960 32.600 -0.579 0.000 1.348 299 M HN -0.028 nan 8.290 nan 0.000 0.407 300 Q N -0.086 119.161 119.800 -0.922 0.000 2.061 300 Q HA -0.176 4.163 4.340 -0.003 0.000 0.204 300 Q C 1.760 177.527 176.000 -0.388 0.000 0.984 300 Q CA 2.241 57.518 55.803 -0.877 0.000 0.846 300 Q CB -0.019 28.539 28.738 -0.301 0.000 0.902 300 Q HN 0.462 nan 8.270 nan 0.000 0.421 301 T N 1.206 115.619 114.554 -0.236 0.000 2.708 301 T HA -0.131 4.217 4.350 -0.003 0.000 0.266 301 T C 1.530 176.141 174.700 -0.148 0.000 1.037 301 T CA 1.390 63.412 62.100 -0.132 0.000 1.146 301 T CB -0.163 68.651 68.868 -0.091 0.000 0.865 301 T HN 0.327 nan 8.240 nan 0.000 0.435 302 E N 0.764 120.855 120.200 -0.182 0.000 2.106 302 E HA 0.028 4.376 4.350 -0.003 0.000 0.192 302 E C 2.278 178.780 176.600 -0.163 0.000 0.984 302 E CA 0.620 56.928 56.400 -0.153 0.000 0.806 302 E CB -0.344 29.271 29.700 -0.141 0.000 0.750 302 E HN 0.517 nan 8.360 nan 0.000 0.458 303 I N 1.012 121.454 120.570 -0.213 0.000 2.202 303 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 303 I C 2.313 178.356 176.117 -0.123 0.000 1.091 303 I CA 1.238 62.436 61.300 -0.169 0.000 1.368 303 I CB -0.380 37.513 38.000 -0.179 0.000 1.058 303 I HN 0.052 nan 8.210 nan 0.000 0.410 304 T N 1.339 115.826 114.554 -0.112 0.000 2.708 304 T HA -0.137 4.212 4.350 -0.003 0.000 0.266 304 T C 1.944 176.602 174.700 -0.071 0.000 1.037 304 T CA 1.313 63.379 62.100 -0.055 0.000 1.146 304 T CB -0.303 68.555 68.868 -0.017 0.000 0.865 304 T HN 0.233 nan 8.240 nan 0.000 0.435 305 L N 0.536 121.709 121.223 -0.084 0.000 2.056 305 L HA 0.030 4.369 4.340 -0.003 0.000 0.207 305 L C 3.054 179.854 176.870 -0.118 0.000 1.078 305 L CA 1.264 56.053 54.840 -0.085 0.000 0.749 305 L CB -1.063 40.951 42.059 -0.076 0.000 0.901 305 L HN 0.360 nan 8.230 nan 0.000 0.433 306 G N 0.351 109.066 108.800 -0.141 0.000 2.440 306 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 306 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 306 G C 1.639 176.381 174.900 -0.264 0.000 1.154 306 G CA 0.630 45.618 45.100 -0.186 0.000 0.767 306 G HN 0.218 nan 8.290 nan 0.000 0.552 307 L N -0.132 120.942 121.223 -0.247 0.000 2.046 307 L HA -0.113 4.226 4.340 -0.003 0.000 0.208 307 L C 3.206 179.910 176.870 -0.278 0.000 1.077 307 L CA 0.938 55.584 54.840 -0.325 0.000 0.747 307 L CB -0.339 41.611 42.059 -0.182 0.000 0.896 307 L HN 0.163 nan 8.230 nan 0.000 0.432 308 Q N -0.136 119.568 119.800 -0.160 0.000 2.124 308 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 308 Q C 2.263 178.191 176.000 -0.120 0.000 0.977 308 Q CA 1.672 57.413 55.803 -0.104 0.000 0.850 308 Q CB -0.656 28.044 28.738 -0.063 0.000 0.901 308 Q HN 0.583 nan 8.270 nan 0.000 0.429 309 G N 0.859 109.563 108.800 -0.159 0.000 2.433 309 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 309 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 309 G C 1.585 176.374 174.900 -0.185 0.000 1.186 309 G CA 1.728 46.738 45.100 -0.151 0.000 0.779 309 G HN 0.379 nan 8.290 nan 0.000 0.543 310 V N -0.800 118.890 119.914 -0.374 0.000 2.515 310 V HA 0.005 4.123 4.120 -0.003 0.000 0.250 310 V C 2.592 178.568 176.094 -0.196 0.000 1.058 310 V CA 1.554 63.550 62.300 -0.507 0.000 1.064 310 V CB -0.634 30.403 31.823 -1.310 0.000 0.675 310 V HN 0.210 nan 8.190 nan 0.000 0.461 311 L N 0.927 122.043 121.223 -0.178 0.000 2.017 311 L HA -0.021 4.318 4.340 -0.003 0.000 0.208 311 L C 2.669 179.646 176.870 0.180 0.000 1.073 311 L CA 2.412 57.374 54.840 0.204 0.000 0.745 311 L CB -0.938 41.203 42.059 0.137 0.000 0.894 311 L HN 0.381 nan 8.230 nan 0.000 0.432 312 R N -0.354 120.187 120.500 0.067 0.000 2.091 312 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 312 R C 2.152 178.502 176.300 0.084 0.000 1.136 312 R CA 2.066 58.203 56.100 0.061 0.000 0.959 312 R CB -1.210 29.100 30.300 0.016 0.000 0.856 312 R HN 0.450 nan 8.270 nan 0.000 0.437 313 L N 0.121 121.400 121.223 0.094 0.000 2.012 313 L HA 0.021 4.359 4.340 -0.003 0.000 0.210 313 L C 2.096 179.059 176.870 0.154 0.000 1.073 313 L CA 2.523 57.432 54.840 0.116 0.000 0.748 313 L CB -1.364 40.786 42.059 0.152 0.000 0.891 313 L HN 0.317 nan 8.230 nan 0.000 0.431 314 G N -0.696 108.319 108.800 0.358 0.000 2.440 314 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.218 314 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.218 314 G C 1.669 176.679 174.900 0.183 0.000 1.154 314 G CA 0.612 45.916 45.100 0.341 0.000 0.767 314 G HN 0.322 nan 8.290 nan 0.000 0.552 315 R N -0.141 120.463 120.500 0.174 0.000 2.091 315 R HA 0.030 4.369 4.340 -0.003 0.000 0.238 315 R C 2.677 179.019 176.300 0.070 0.000 1.136 315 R CA 1.209 57.377 56.100 0.114 0.000 0.959 315 R CB -0.660 29.700 30.300 0.099 0.000 0.856 315 R HN 0.435 nan 8.270 nan 0.000 0.437 316 M N 0.392 120.020 119.600 0.046 0.000 2.132 316 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 316 M C 2.142 178.433 176.300 -0.016 0.000 1.065 316 M CA 1.660 56.968 55.300 0.013 0.000 1.122 316 M CB -0.246 32.355 32.600 0.002 0.000 1.365 316 M HN 0.002 nan 8.290 nan 0.000 0.411 317 K N 0.215 120.569 120.400 -0.076 0.000 2.097 317 K HA -0.151 4.168 4.320 -0.003 0.000 0.206 317 K C 1.470 178.086 176.600 0.026 0.000 1.049 317 K CA 1.196 57.376 56.287 -0.179 0.000 0.933 317 K CB -0.174 31.950 32.500 -0.626 0.000 0.717 317 K HN 0.281 nan 8.250 nan 0.000 0.442 318 D N 0.772 121.244 120.400 0.120 0.000 2.219 318 D HA -0.112 4.526 4.640 -0.003 0.000 0.205 318 D C 1.376 177.731 176.300 0.091 0.000 0.970 318 D CA 1.085 55.183 54.000 0.163 0.000 0.851 318 D CB 0.120 41.005 40.800 0.141 0.000 0.943 318 D HN 0.316 nan 8.370 nan 0.000 0.488 319 E N -0.481 119.756 120.200 0.061 0.000 2.385 319 E HA 0.149 4.498 4.350 -0.003 0.000 0.194 319 E C 1.132 177.754 176.600 0.035 0.000 1.013 319 E CA 0.407 56.832 56.400 0.042 0.000 0.866 319 E CB 0.401 30.120 29.700 0.033 0.000 0.832 319 E HN 0.228 nan 8.360 nan 0.000 0.500 320 G N 1.699 110.518 108.800 0.032 0.000 2.137 320 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.237 320 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.237 320 G C 0.877 175.783 174.900 0.010 0.000 1.002 320 G CA 0.742 45.856 45.100 0.023 0.000 0.702 320 G HN 0.376 nan 8.290 nan 0.000 0.515 321 T N -3.145 111.412 114.554 0.004 0.000 3.054 321 T HA 0.668 5.016 4.350 -0.003 0.000 0.255 321 T C 0.951 175.646 174.700 -0.008 0.000 1.035 321 T CA 1.128 63.229 62.100 0.002 0.000 0.941 321 T CB 0.964 69.836 68.868 0.007 0.000 1.026 321 T HN 1.605 nan 8.240 nan 0.000 0.533 322 A N 1.468 124.273 122.820 -0.025 0.000 2.252 322 A HA 0.834 5.152 4.320 -0.003 0.000 0.309 322 A C 0.635 178.200 177.584 -0.032 0.000 1.285 322 A CA -0.682 51.333 52.037 -0.037 0.000 0.900 322 A CB -0.020 18.934 19.000 -0.076 0.000 1.157 322 A HN 0.687 nan 8.150 nan 0.000 0.536 323 A N 1.933 124.744 122.820 -0.016 0.000 2.351 323 A HA 0.458 4.776 4.320 -0.003 0.000 0.257 323 A C 1.516 179.095 177.584 -0.009 0.000 1.087 323 A CA 0.135 52.168 52.037 -0.006 0.000 0.798 323 A CB 0.108 19.109 19.000 0.002 0.000 1.033 323 A HN 1.949 nan 8.150 nan 0.000 0.488 324 V N -0.419 119.496 119.914 0.002 0.000 2.594 324 V HA -0.195 3.923 4.120 -0.003 0.000 0.253 324 V C 1.605 177.704 176.094 0.008 0.000 1.069 324 V CA 2.541 64.844 62.300 0.004 0.000 1.082 324 V CB -1.300 30.534 31.823 0.018 0.000 0.680 324 V HN 0.865 nan 8.190 nan 0.000 0.469 325 E N 1.014 121.221 120.200 0.012 0.000 2.204 325 E HA -0.067 4.281 4.350 -0.003 0.000 0.195 325 E C 1.972 178.573 176.600 0.002 0.000 0.990 325 E CA 1.749 58.159 56.400 0.017 0.000 0.821 325 E CB -0.532 29.178 29.700 0.017 0.000 0.750 325 E HN 0.727 nan 8.360 nan 0.000 0.477 326 I N 0.426 120.991 120.570 -0.008 0.000 2.394 326 I HA -0.239 3.930 4.170 -0.003 0.000 0.251 326 I C 1.942 178.045 176.117 -0.024 0.000 1.136 326 I CA 1.077 62.366 61.300 -0.018 0.000 1.425 326 I CB -0.449 37.542 38.000 -0.016 0.000 1.079 326 I HN 0.092 nan 8.210 nan 0.000 0.425 327 T N 0.105 114.650 114.554 -0.014 0.000 2.759 327 T HA -0.158 4.190 4.350 -0.003 0.000 0.269 327 T C 2.165 176.808 174.700 -0.096 0.000 1.042 327 T CA 1.747 63.837 62.100 -0.016 0.000 1.140 327 T CB -0.159 68.718 68.868 0.015 0.000 0.864 327 T HN 0.285 nan 8.240 nan 0.000 0.455 328 S N 0.931 116.589 115.700 -0.071 0.000 2.368 328 S HA -0.005 4.463 4.470 -0.003 0.000 0.225 328 S C 2.024 176.523 174.600 -0.168 0.000 1.030 328 S CA 0.842 58.969 58.200 -0.123 0.000 0.999 328 S CB -0.408 62.866 63.200 0.124 0.000 0.844 328 S HN 0.436 nan 8.310 nan 0.000 0.459 329 I N 1.210 121.722 120.570 -0.096 0.000 2.127 329 I HA -0.240 3.929 4.170 -0.003 0.000 0.241 329 I C 2.331 178.367 176.117 -0.135 0.000 1.075 329 I CA 1.139 62.379 61.300 -0.101 0.000 1.334 329 I CB -0.315 37.643 38.000 -0.069 0.000 1.040 329 I HN 0.306 nan 8.210 nan 0.000 0.405 330 M N -0.073 119.447 119.600 -0.132 0.000 2.236 330 M HA -0.097 4.381 4.480 -0.003 0.000 0.266 330 M C 2.209 178.399 176.300 -0.183 0.000 1.070 330 M CA 1.373 56.583 55.300 -0.150 0.000 1.137 330 M CB -1.140 31.383 32.600 -0.129 0.000 1.378 330 M HN 0.139 nan 8.290 nan 0.000 0.426 331 K N 0.840 121.108 120.400 -0.220 0.000 2.026 331 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 331 K C 2.166 178.624 176.600 -0.237 0.000 1.048 331 K CA 1.380 57.518 56.287 -0.248 0.000 0.929 331 K CB -0.213 32.074 32.500 -0.355 0.000 0.713 331 K HN 0.252 nan 8.250 nan 0.000 0.439 332 R N 0.597 120.910 120.500 -0.311 0.000 2.081 332 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 332 R C 2.111 178.327 176.300 -0.141 0.000 1.131 332 R CA 2.012 57.948 56.100 -0.274 0.000 0.960 332 R CB -0.297 29.791 30.300 -0.354 0.000 0.856 332 R HN 0.200 nan 8.270 nan 0.000 0.436 333 N N -0.228 118.393 118.700 -0.131 0.000 2.058 333 N HA -0.113 4.626 4.740 -0.003 0.000 0.191 333 N C 1.570 177.042 175.510 -0.063 0.000 1.037 333 N CA 2.150 55.156 53.050 -0.075 0.000 0.848 333 N CB -0.100 38.327 38.487 -0.099 0.000 1.021 333 N HN 0.086 nan 8.380 nan 0.000 0.422 334 S N -0.761 114.875 115.700 -0.106 0.000 2.356 334 S HA -0.141 4.328 4.470 -0.003 0.000 0.223 334 S C 2.251 176.815 174.600 -0.061 0.000 1.032 334 S CA 1.199 59.332 58.200 -0.112 0.000 1.005 334 S CB -0.607 62.499 63.200 -0.157 0.000 0.867 334 S HN 0.537 nan 8.310 nan 0.000 0.449 335 C N 1.232 120.515 119.300 -0.028 0.000 2.446 335 C HA 0.060 4.519 4.460 -0.003 0.000 0.277 335 C C 2.940 177.956 174.990 0.044 0.000 1.275 335 C CA 0.417 59.444 59.018 0.015 0.000 1.727 335 C CB -1.705 26.064 27.740 0.049 0.000 2.010 335 C HN 0.732 nan 8.230 nan 0.000 0.486 336 G N 0.528 109.400 108.800 0.119 0.000 2.404 336 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.215 336 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.215 336 G C 1.725 176.623 174.900 -0.003 0.000 1.174 336 G CA 0.646 45.794 45.100 0.080 0.000 0.780 336 G HN 0.426 nan 8.290 nan 0.000 0.537 337 K N 0.945 121.342 120.400 -0.004 0.000 2.103 337 K HA 0.129 4.447 4.320 -0.003 0.000 0.204 337 K C 2.852 179.415 176.600 -0.062 0.000 1.052 337 K CA 1.017 57.277 56.287 -0.045 0.000 0.945 337 K CB -0.618 31.844 32.500 -0.063 0.000 0.722 337 K HN 0.261 nan 8.250 nan 0.000 0.443 338 A N 1.637 124.422 122.820 -0.058 0.000 1.877 338 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 338 A C 2.205 179.757 177.584 -0.053 0.000 1.186 338 A CA 1.254 53.253 52.037 -0.063 0.000 0.620 338 A CB -0.587 18.378 19.000 -0.059 0.000 0.822 338 A HN 0.206 nan 8.150 nan 0.000 0.443 339 L N 0.253 121.451 121.223 -0.042 0.000 2.017 339 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 339 L C 1.639 178.480 176.870 -0.048 0.000 1.073 339 L CA 2.537 57.353 54.840 -0.040 0.000 0.745 339 L CB -0.847 41.186 42.059 -0.044 0.000 0.894 339 L HN 0.350 nan 8.230 nan 0.000 0.432 340 D N -0.297 120.068 120.400 -0.058 0.000 2.123 340 D HA -0.212 4.427 4.640 -0.003 0.000 0.196 340 D C 2.336 178.602 176.300 -0.056 0.000 0.992 340 D CA 1.898 55.863 54.000 -0.058 0.000 0.833 340 D CB -0.179 40.584 40.800 -0.061 0.000 0.954 340 D HN 0.438 nan 8.370 nan 0.000 0.455 341 I N 0.876 121.408 120.570 -0.064 0.000 2.252 341 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 341 I C 2.410 178.499 176.117 -0.046 0.000 1.102 341 I CA 0.943 62.204 61.300 -0.064 0.000 1.385 341 I CB -0.160 37.790 38.000 -0.083 0.000 1.064 341 I HN -0.069 nan 8.210 nan 0.000 0.414 342 A N 0.812 123.605 122.820 -0.045 0.000 1.930 342 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 342 A C 2.373 179.935 177.584 -0.037 0.000 1.175 342 A CA 1.339 53.355 52.037 -0.036 0.000 0.627 342 A CB -0.484 18.504 19.000 -0.021 0.000 0.815 342 A HN 0.308 nan 8.150 nan 0.000 0.443 343 R N -0.570 119.908 120.500 -0.036 0.000 2.075 343 R HA 0.003 4.341 4.340 -0.003 0.000 0.232 343 R C 2.064 178.342 176.300 -0.037 0.000 1.126 343 R CA 1.352 57.432 56.100 -0.034 0.000 0.963 343 R CB -0.509 29.772 30.300 -0.031 0.000 0.858 343 R HN 0.480 nan 8.270 nan 0.000 0.435 344 L N 0.218 121.419 121.223 -0.037 0.000 2.012 344 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 344 L C 2.694 179.544 176.870 -0.033 0.000 1.073 344 L CA 1.413 56.234 54.840 -0.032 0.000 0.748 344 L CB -0.622 41.417 42.059 -0.033 0.000 0.891 344 L HN 0.288 nan 8.230 nan 0.000 0.431 345 A N 0.166 122.964 122.820 -0.037 0.000 1.877 345 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 345 A C 2.304 179.814 177.584 -0.124 0.000 1.186 345 A CA 1.981 53.986 52.037 -0.053 0.000 0.620 345 A CB -0.536 18.441 19.000 -0.037 0.000 0.822 345 A HN 0.332 nan 8.150 nan 0.000 0.443 346 R N 0.578 121.005 120.500 -0.121 0.000 2.091 346 R HA -0.151 4.188 4.340 -0.003 0.000 0.238 346 R C 1.114 177.333 176.300 -0.136 0.000 1.136 346 R CA 2.220 58.223 56.100 -0.161 0.000 0.959 346 R CB -0.753 29.494 30.300 -0.088 0.000 0.856 346 R HN 0.466 nan 8.270 nan 0.000 0.437 347 D N -0.350 120.004 120.400 -0.075 0.000 2.310 347 D HA -0.098 4.540 4.640 -0.003 0.000 0.212 347 D C 1.618 177.892 176.300 -0.043 0.000 0.965 347 D CA 0.974 54.948 54.000 -0.044 0.000 0.879 347 D CB -0.051 40.736 40.800 -0.021 0.000 0.921 347 D HN 0.378 nan 8.370 nan 0.000 0.510 348 M N -0.129 119.432 119.600 -0.066 0.000 2.419 348 M HA 0.032 4.511 4.480 -0.003 0.000 0.264 348 M C 0.505 176.751 176.300 -0.090 0.000 1.082 348 M CA 0.486 55.766 55.300 -0.033 0.000 1.119 348 M CB 0.255 32.852 32.600 -0.005 0.000 1.398 348 M HN -0.103 nan 8.290 nan 0.000 0.453 349 L N 0.083 121.135 121.223 -0.286 0.000 2.350 349 L HA 0.388 4.726 4.340 -0.003 0.000 0.275 349 L C 0.786 177.550 176.870 -0.176 0.000 1.099 349 L CA -0.798 53.714 54.840 -0.545 0.000 0.808 349 L CB 0.799 42.344 42.059 -0.858 0.000 1.149 349 L HN 0.034 nan 8.230 nan 0.000 0.442 350 G N 0.501 109.292 108.800 -0.015 0.000 2.568 350 G HA2 0.637 4.596 3.960 -0.003 0.000 0.293 350 G HA3 0.637 4.596 3.960 -0.003 0.000 0.293 350 G C 0.139 175.212 174.900 0.288 0.000 1.347 350 G CA -0.015 45.179 45.100 0.157 0.000 1.039 350 G HN 0.981 nan 8.290 nan 0.000 0.523 351 G N -0.145 108.783 108.800 0.213 0.000 2.562 351 G HA2 0.004 3.962 3.960 -0.003 0.000 0.250 351 G HA3 0.004 3.962 3.960 -0.003 0.000 0.250 351 G C 0.008 174.911 174.900 0.005 0.000 1.269 351 G CA 0.556 45.737 45.100 0.136 0.000 0.919 351 G HN 1.737 nan 8.290 nan 0.000 0.574 352 N N 0.060 118.487 118.700 -0.456 0.000 2.968 352 N HA 0.553 5.292 4.740 -0.003 0.000 0.192 352 N C 0.690 175.666 175.510 -0.889 0.000 1.357 352 N CA 1.659 54.313 53.050 -0.661 0.000 1.069 352 N CB -0.190 38.153 38.487 -0.240 0.000 1.596 352 N HN 2.413 nan 8.380 nan 0.000 0.588 353 G N 0.340 108.083 108.800 -1.761 0.000 2.175 353 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 353 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 353 G C 0.781 175.461 174.900 -0.367 0.000 0.982 353 G CA 0.414 44.980 45.100 -0.890 0.000 0.641 353 G HN 0.361 nan 8.290 nan 0.000 0.527 354 I N 1.789 122.176 120.570 -0.304 0.000 2.703 354 I HA 0.255 4.424 4.170 -0.003 0.000 0.259 354 I C 1.711 177.827 176.117 -0.001 0.000 1.151 354 I CA 1.048 62.287 61.300 -0.102 0.000 1.470 354 I CB 0.098 38.053 38.000 -0.076 0.000 1.112 354 I HN 0.159 nan 8.210 nan 0.000 0.437 355 S N 0.320 116.065 115.700 0.075 0.000 2.617 355 S HA 0.225 4.694 4.470 -0.003 0.000 0.269 355 S C 1.416 176.120 174.600 0.172 0.000 1.292 355 S CA 0.232 58.523 58.200 0.152 0.000 1.010 355 S CB 0.933 64.267 63.200 0.222 0.000 0.944 355 S HN 0.476 nan 8.310 nan 0.000 0.536 356 D N 1.118 121.585 120.400 0.112 0.000 2.221 356 D HA -0.145 4.493 4.640 -0.003 0.000 0.204 356 D C 1.450 177.790 176.300 0.066 0.000 0.982 356 D CA 1.520 55.566 54.000 0.076 0.000 0.857 356 D CB -0.672 40.161 40.800 0.056 0.000 0.934 356 D HN 0.706 nan 8.370 nan 0.000 0.475 357 E N -0.935 119.307 120.200 0.070 0.000 2.265 357 E HA 0.062 4.411 4.350 -0.003 0.000 0.196 357 E C 1.115 177.608 176.600 -0.179 0.000 0.996 357 E CA 0.334 56.697 56.400 -0.061 0.000 0.832 357 E CB -0.369 29.240 29.700 -0.152 0.000 0.756 357 E HN 0.732 nan 8.360 nan 0.000 0.491 358 F N 0.068 119.973 119.950 -0.075 0.000 2.795 358 F HA 0.139 4.664 4.527 -0.003 0.000 0.303 358 F C 2.060 177.790 175.800 -0.117 0.000 1.186 358 F CA 0.255 58.201 58.000 -0.090 0.000 1.415 358 F CB -0.108 38.846 39.000 -0.075 0.000 1.106 358 F HN 0.074 nan 8.300 nan 0.000 0.558 359 G N -0.113 108.681 108.800 -0.010 0.000 2.485 359 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.221 359 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.221 359 G C 1.807 176.643 174.900 -0.108 0.000 1.115 359 G CA 1.114 46.145 45.100 -0.115 0.000 0.751 359 G HN 0.281 nan 8.290 nan 0.000 0.567 360 V N 1.268 121.137 119.914 -0.075 0.000 2.407 360 V HA -0.149 3.969 4.120 -0.003 0.000 0.248 360 V C 3.276 179.334 176.094 -0.059 0.000 1.055 360 V CA 1.967 64.234 62.300 -0.055 0.000 1.049 360 V CB -0.721 30.991 31.823 -0.184 0.000 0.662 360 V HN 0.481 nan 8.190 nan 0.000 0.455 361 A N -0.031 122.753 122.820 -0.060 0.000 1.969 361 A HA -0.236 4.083 4.320 -0.003 0.000 0.218 361 A C 2.387 179.929 177.584 -0.070 0.000 1.169 361 A CA 1.943 53.989 52.037 0.014 0.000 0.635 361 A CB -0.508 18.608 19.000 0.194 0.000 0.810 361 A HN 0.528 nan 8.150 nan 0.000 0.445 362 R N -1.307 119.051 120.500 -0.238 0.000 2.062 362 R HA -0.157 4.181 4.340 -0.003 0.000 0.231 362 R C 2.120 178.230 176.300 -0.316 0.000 1.136 362 R CA 1.551 57.333 56.100 -0.530 0.000 0.948 362 R CB -0.486 29.272 30.300 -0.904 0.000 0.845 362 R HN 0.610 nan 8.270 nan 0.000 0.430 363 H N 0.440 119.407 119.070 -0.172 0.000 2.352 363 H HA -0.164 4.391 4.556 -0.003 0.000 0.299 363 H C 2.037 177.330 175.328 -0.059 0.000 1.097 363 H CA 1.673 57.662 56.048 -0.098 0.000 1.311 363 H CB -0.197 29.517 29.762 -0.080 0.000 1.377 363 H HN 0.201 nan 8.280 nan 0.000 0.504 364 L N 1.260 122.522 121.223 0.065 0.000 1.994 364 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 364 L C 2.683 179.579 176.870 0.042 0.000 1.071 364 L CA 1.600 56.462 54.840 0.037 0.000 0.745 364 L CB -0.994 41.075 42.059 0.017 0.000 0.892 364 L HN 0.175 nan 8.230 nan 0.000 0.431 365 V N -2.219 117.726 119.914 0.051 0.000 2.515 365 V HA -0.169 3.949 4.120 -0.003 0.000 0.250 365 V C 2.330 178.480 176.094 0.094 0.000 1.058 365 V CA 1.836 64.188 62.300 0.086 0.000 1.064 365 V CB -1.207 30.706 31.823 0.150 0.000 0.675 365 V HN 0.467 nan 8.190 nan 0.000 0.461 366 N N 1.186 119.941 118.700 0.092 0.000 2.084 366 N HA -0.044 4.694 4.740 -0.003 0.000 0.190 366 N C 1.778 177.325 175.510 0.062 0.000 1.030 366 N CA 2.042 55.145 53.050 0.088 0.000 0.849 366 N CB -0.597 37.936 38.487 0.076 0.000 1.012 366 N HN 0.503 nan 8.380 nan 0.000 0.423 367 L N 1.090 122.347 121.223 0.056 0.000 2.201 367 L HA -0.082 4.257 4.340 -0.003 0.000 0.212 367 L C 1.938 178.826 176.870 0.030 0.000 1.105 367 L CA 0.896 55.758 54.840 0.037 0.000 0.775 367 L CB -0.231 41.843 42.059 0.024 0.000 0.913 367 L HN 0.194 nan 8.230 nan 0.000 0.440 368 E N -0.653 119.565 120.200 0.031 0.000 2.152 368 E HA -0.148 4.201 4.350 -0.003 0.000 0.192 368 E C 2.213 178.828 176.600 0.025 0.000 0.983 368 E CA 0.896 57.309 56.400 0.021 0.000 0.818 368 E CB 0.130 29.842 29.700 0.020 0.000 0.758 368 E HN 0.283 nan 8.360 nan 0.000 0.467 369 V N 0.470 120.405 119.914 0.035 0.000 2.302 369 V HA -0.192 3.926 4.120 -0.003 0.000 0.243 369 V C 2.283 178.427 176.094 0.082 0.000 1.036 369 V CA 1.096 63.419 62.300 0.039 0.000 1.020 369 V CB -0.293 31.553 31.823 0.038 0.000 0.657 369 V HN 0.116 nan 8.190 nan 0.000 0.453 370 V N 0.846 120.800 119.914 0.066 0.000 2.332 370 V HA -0.317 3.802 4.120 -0.003 0.000 0.248 370 V C 2.338 178.490 176.094 0.096 0.000 1.055 370 V CA 2.576 64.916 62.300 0.067 0.000 1.038 370 V CB -1.075 30.765 31.823 0.028 0.000 0.651 370 V HN 0.643 nan 8.190 nan 0.000 0.450 371 N N 0.366 119.110 118.700 0.074 0.000 2.205 371 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 371 N C 1.451 177.024 175.510 0.105 0.000 1.015 371 N CA 1.912 55.013 53.050 0.085 0.000 0.862 371 N CB -0.058 38.456 38.487 0.045 0.000 0.986 371 N HN 0.673 nan 8.380 nan 0.000 0.429 372 T N -4.174 110.432 114.554 0.086 0.000 3.145 372 T HA 0.068 4.417 4.350 -0.003 0.000 0.281 372 T C 1.228 175.954 174.700 0.045 0.000 1.003 372 T CA -0.552 61.584 62.100 0.060 0.000 0.901 372 T CB -0.701 68.177 68.868 0.017 0.000 1.112 372 T HN 0.204 nan 8.240 nan 0.000 0.535 373 Y N 2.607 122.894 120.300 -0.022 0.000 2.256 373 Y HA -0.077 4.472 4.550 -0.003 0.000 0.288 373 Y C 1.906 177.798 175.900 -0.014 0.000 1.155 373 Y CA 1.792 59.863 58.100 -0.049 0.000 1.203 373 Y CB 0.084 38.533 38.460 -0.018 0.000 0.980 373 Y HN 0.367 nan 8.280 nan 0.000 0.530 374 E N -1.506 118.721 120.200 0.046 0.000 2.340 374 E HA 0.243 4.591 4.350 -0.003 0.000 0.198 374 E C 0.814 177.407 176.600 -0.012 0.000 0.961 374 E CA 0.470 56.862 56.400 -0.014 0.000 0.905 374 E CB 0.630 30.383 29.700 0.087 0.000 0.884 374 E HN 0.370 nan 8.360 nan 0.000 0.491 375 G N 1.878 110.693 108.800 0.024 0.000 2.683 375 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.234 375 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.234 375 G C 0.481 175.411 174.900 0.050 0.000 1.135 375 G CA 0.364 45.482 45.100 0.029 0.000 0.975 375 G HN 0.282 nan 8.290 nan 0.000 0.511 376 T N -4.106 110.504 114.554 0.094 0.000 2.975 376 T HA 0.225 4.573 4.350 -0.003 0.000 0.261 376 T C 1.402 176.217 174.700 0.190 0.000 0.984 376 T CA 0.905 63.052 62.100 0.080 0.000 0.911 376 T CB 0.008 68.929 68.868 0.089 0.000 1.127 376 T HN 0.442 nan 8.240 nan 0.000 0.514 377 H N 2.132 121.278 119.070 0.127 0.000 2.319 377 H HA -0.116 4.438 4.556 -0.003 0.000 0.297 377 H C 1.240 176.623 175.328 0.092 0.000 1.097 377 H CA 2.247 58.366 56.048 0.119 0.000 1.285 377 H CB -0.065 29.733 29.762 0.059 0.000 1.368 377 H HN 0.296 nan 8.280 nan 0.000 0.495 378 D N 0.424 120.931 120.400 0.178 0.000 2.117 378 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 378 D C 2.460 178.786 176.300 0.044 0.000 0.982 378 D CA 0.368 54.425 54.000 0.096 0.000 0.828 378 D CB -0.076 40.775 40.800 0.084 0.000 0.967 378 D HN 0.341 nan 8.370 nan 0.000 0.464 379 I N 1.058 121.646 120.570 0.031 0.000 2.286 379 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 379 I C 2.191 178.295 176.117 -0.023 0.000 1.115 379 I CA 1.241 62.558 61.300 0.029 0.000 1.392 379 I CB -0.950 37.010 38.000 -0.065 0.000 1.065 379 I HN 0.181 nan 8.210 nan 0.000 0.418 380 H N 0.759 119.843 119.070 0.023 0.000 2.387 380 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 380 H C 2.269 177.567 175.328 -0.050 0.000 1.090 380 H CA 1.486 57.519 56.048 -0.025 0.000 1.332 380 H CB -0.143 29.566 29.762 -0.087 0.000 1.386 380 H HN 0.289 nan 8.280 nan 0.000 0.516 381 A N 1.241 124.072 122.820 0.018 0.000 1.908 381 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 381 A C 2.665 180.211 177.584 -0.064 0.000 1.181 381 A CA 1.272 53.287 52.037 -0.037 0.000 0.627 381 A CB -0.861 18.112 19.000 -0.045 0.000 0.818 381 A HN 0.301 nan 8.150 nan 0.000 0.445 382 L N -0.890 120.274 121.223 -0.098 0.000 2.217 382 L HA -0.065 4.273 4.340 -0.003 0.000 0.211 382 L C 2.360 179.114 176.870 -0.194 0.000 1.107 382 L CA 0.594 55.248 54.840 -0.309 0.000 0.783 382 L CB -0.465 41.215 42.059 -0.632 0.000 0.919 382 L HN 0.361 nan 8.230 nan 0.000 0.442 383 I N 0.004 120.642 120.570 0.114 0.000 2.179 383 I HA -0.318 3.850 4.170 -0.003 0.000 0.242 383 I C 2.369 178.529 176.117 0.071 0.000 1.088 383 I CA 1.501 62.923 61.300 0.203 0.000 1.357 383 I CB -0.157 37.947 38.000 0.172 0.000 1.051 383 I HN 0.217 nan 8.210 nan 0.000 0.409 384 L N 0.025 121.264 121.223 0.026 0.000 2.109 384 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 384 L C 2.677 179.528 176.870 -0.032 0.000 1.086 384 L CA 1.262 56.101 54.840 -0.002 0.000 0.760 384 L CB -1.096 40.955 42.059 -0.014 0.000 0.910 384 L HN 0.299 nan 8.230 nan 0.000 0.437 385 G N 0.006 108.765 108.800 -0.068 0.000 2.446 385 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 385 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 385 G C 1.737 176.585 174.900 -0.087 0.000 1.168 385 G CA 0.806 45.849 45.100 -0.095 0.000 0.771 385 G HN 0.258 nan 8.290 nan 0.000 0.551 386 R N 0.569 121.014 120.500 -0.092 0.000 2.081 386 R HA 0.042 4.380 4.340 -0.003 0.000 0.235 386 R C 2.826 179.120 176.300 -0.009 0.000 1.131 386 R CA 1.440 57.511 56.100 -0.048 0.000 0.960 386 R CB -0.387 29.924 30.300 0.019 0.000 0.856 386 R HN 0.287 nan 8.270 nan 0.000 0.436 387 A N 0.501 123.324 122.820 0.005 0.000 1.972 387 A HA -0.178 4.141 4.320 -0.003 0.000 0.219 387 A C 1.972 179.553 177.584 -0.005 0.000 1.169 387 A CA 1.276 53.318 52.037 0.008 0.000 0.635 387 A CB -0.303 18.705 19.000 0.014 0.000 0.810 387 A HN 0.490 nan 8.150 nan 0.000 0.446 388 Q N -1.249 118.541 119.800 -0.017 0.000 2.187 388 Q HA -0.073 4.265 4.340 -0.003 0.000 0.199 388 Q C 2.037 178.023 176.000 -0.023 0.000 0.957 388 Q CA 1.688 57.478 55.803 -0.021 0.000 0.857 388 Q CB 0.026 28.747 28.738 -0.028 0.000 0.929 388 Q HN 0.864 nan 8.270 nan 0.000 0.453 389 T N -5.267 109.269 114.554 -0.030 0.000 2.971 389 T HA 0.262 4.610 4.350 -0.003 0.000 0.252 389 T C 1.361 176.045 174.700 -0.026 0.000 1.022 389 T CA 0.486 62.566 62.100 -0.032 0.000 0.980 389 T CB 0.743 69.582 68.868 -0.048 0.000 1.044 389 T HN 0.331 nan 8.240 nan 0.000 0.501 390 G N 1.692 110.480 108.800 -0.020 0.000 2.168 390 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.257 390 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.257 390 G C -0.038 174.850 174.900 -0.021 0.000 0.997 390 G CA 0.510 45.603 45.100 -0.012 0.000 0.708 390 G HN 0.688 nan 8.290 nan 0.000 0.520 391 I N 0.408 120.953 120.570 -0.042 0.000 2.436 391 I HA 0.398 4.566 4.170 -0.003 0.000 0.289 391 I C 0.202 176.258 176.117 -0.101 0.000 1.010 391 I CA -1.232 60.031 61.300 -0.061 0.000 1.098 391 I CB 1.898 39.858 38.000 -0.067 0.000 1.266 391 I HN 0.266 nan 8.210 nan 0.000 0.434 392 Q N 5.693 125.428 119.800 -0.110 0.000 2.261 392 Q HA 0.629 4.968 4.340 -0.003 0.000 0.252 392 Q C -0.307 175.519 176.000 -0.289 0.000 0.915 392 Q CA -0.417 55.279 55.803 -0.179 0.000 0.915 392 Q CB 1.794 30.473 28.738 -0.098 0.000 1.204 392 Q HN 0.708 nan 8.270 nan 0.000 0.421 393 A N 2.525 125.064 122.820 -0.469 0.000 2.589 393 A HA 0.327 4.645 4.320 -0.003 0.000 0.283 393 A C 0.174 177.510 177.584 -0.413 0.000 1.187 393 A CA -0.511 51.293 52.037 -0.387 0.000 0.957 393 A CB -0.294 18.509 19.000 -0.328 0.000 1.175 393 A HN 0.733 nan 8.150 nan 0.000 0.532 394 F N 0.204 119.982 119.950 -0.285 0.000 2.206 394 F HA 0.199 4.724 4.527 -0.002 0.000 0.298 394 F C 0.877 176.659 175.800 -0.030 0.000 1.090 394 F CA 1.202 59.101 58.000 -0.168 0.000 1.323 394 F CB -0.233 38.677 39.000 -0.151 0.000 1.028 394 F HN 0.426 nan 8.300 nan 0.000 0.492 395 F N 0.000 120.058 119.950 0.180 0.000 2.286 395 F HA 0.000 4.526 4.527 -0.003 0.000 0.279 395 F CA 0.000 58.063 58.000 0.106 0.000 1.383 395 F CB 0.000 39.062 39.000 0.103 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574