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 3aer_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLTLWTYEG PPHVGAMRVA TAMKDLQLVL HGPQGDTYAD LLFTMIERRN DATA SEQUENCE ARPPVSFSTF EASHMGTDTA ILLKDALAAA HARYKPQAMA VALTCTAELL DATA SEQUENCE QDDPNGISRA LNLPVPVVPL ELPSYSRKEN YGADETFRAL VRALAVPMER DATA SEQUENCE TPEVTCNLLG ATALGFRHRD DVAEVTKLLA TMGIKVNVCA PLGASPDDLR DATA SEQUENCE KLGQAHFNVL MYPETGESAA RHLERACKQP FTKIVPIGVG ATRDFLAEVS DATA SEQUENCE KITGLPVVTD ESTLRQPWWS ASVDSTYLTG KRVFIFGDGT HVIAAARIAA DATA SEQUENCE KEVGFEVVGM GCYNREMARP LRTAAAEYGL EALITDDYLE VEKAIEAAAP DATA SEQUENCE ELILGTQMER NIAKKLGLPC AVISAPVHVQ DFPARYAPQM GFEGANVLFD DATA SEQUENCE TWVHPLVMGL EEHLLTMFRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 K N 2.539 122.972 120.400 0.054 0.000 2.502 2 K HA 0.499 4.819 4.320 0.000 0.000 0.254 2 K C -0.903 175.729 176.600 0.054 0.000 0.947 2 K CA -0.797 55.523 56.287 0.054 0.000 0.834 2 K CB 2.094 34.632 32.500 0.064 0.000 1.112 2 K HN 0.518 nan 8.250 nan 0.000 0.427 3 L N 3.251 124.503 121.223 0.050 0.000 2.700 3 L HA 0.038 4.378 4.340 0.000 0.000 0.272 3 L C -0.647 176.267 176.870 0.072 0.000 1.176 3 L CA 1.547 56.418 54.840 0.051 0.000 0.961 3 L CB -0.293 41.792 42.059 0.045 0.000 1.249 3 L HN 0.678 nan 8.230 nan 0.000 0.487 4 T N 6.175 120.769 114.554 0.068 0.000 2.879 4 T HA 0.365 4.715 4.350 0.000 0.000 0.290 4 T C 0.413 175.155 174.700 0.070 0.000 0.993 4 T CA -0.384 61.765 62.100 0.083 0.000 0.975 4 T CB 2.437 71.334 68.868 0.048 0.000 0.981 4 T HN 0.554 nan 8.240 nan 0.000 0.439 5 L N 2.480 123.775 121.223 0.119 0.000 2.919 5 L HA 0.621 4.961 4.340 0.000 0.000 0.169 5 L C -0.070 176.795 176.870 -0.009 0.000 1.228 5 L CA 0.041 54.918 54.840 0.062 0.000 0.862 5 L CB 0.070 42.195 42.059 0.110 0.000 1.313 5 L HN 0.678 nan 8.230 nan 0.000 0.526 6 W N 1.559 122.689 121.300 -0.283 0.000 2.381 6 W HA 0.477 5.137 4.660 0.000 0.000 0.329 6 W C -1.150 175.221 176.519 -0.248 0.000 1.157 6 W CA -0.229 56.863 57.345 -0.422 0.000 1.240 6 W CB 1.232 30.170 29.460 -0.870 0.000 1.199 6 W HN 0.102 nan 8.180 nan 0.000 0.579 7 T N 5.513 119.433 114.554 -1.058 0.000 2.881 7 T HA 0.243 4.593 4.350 0.000 0.000 0.291 7 T C 0.305 174.392 174.700 -1.021 0.000 0.990 7 T CA -0.359 61.326 62.100 -0.691 0.000 0.976 7 T CB 0.529 69.146 68.868 -0.418 0.000 0.970 7 T HN 0.360 nan 8.240 nan 0.000 0.438 8 Y N 2.303 122.314 120.300 -0.482 0.000 2.373 8 Y HA 0.185 4.735 4.550 0.000 0.000 0.293 8 Y C 1.425 177.007 175.900 -0.530 0.000 1.129 8 Y CA 0.572 58.362 58.100 -0.516 0.000 1.226 8 Y CB 0.435 38.446 38.460 -0.748 0.000 1.000 8 Y HN 0.525 nan 8.280 nan 0.000 0.549 9 E N -1.464 118.607 120.200 -0.216 0.000 2.343 9 E HA 0.459 4.809 4.350 0.000 0.000 0.270 9 E C -0.075 176.433 176.600 -0.153 0.000 0.895 9 E CA -0.613 55.702 56.400 -0.141 0.000 0.767 9 E CB 1.916 31.612 29.700 -0.006 0.000 1.248 9 E HN 0.157 nan 8.360 nan 0.000 0.440 10 G N 1.239 109.957 108.800 -0.137 0.000 2.531 10 G HA2 0.422 4.382 3.960 0.000 0.000 0.281 10 G HA3 0.422 4.382 3.960 0.000 0.000 0.281 10 G C -2.370 172.460 174.900 -0.116 0.000 1.382 10 G CA -0.967 44.050 45.100 -0.137 0.000 1.045 10 G HN 0.293 nan 8.290 nan 0.000 0.533 11 P HA 0.210 nan 4.420 nan 0.000 0.274 11 P C -2.190 175.005 177.300 -0.176 0.000 1.246 11 P CA -1.256 61.737 63.100 -0.178 0.000 0.795 11 P CB 1.303 32.851 31.700 -0.252 0.000 1.006 12 P HA -0.169 nan 4.420 nan 0.000 0.217 12 P C 1.591 178.894 177.300 0.004 0.000 1.150 12 P CA 1.596 64.717 63.100 0.035 0.000 0.832 12 P CB -0.729 31.065 31.700 0.157 0.000 0.787 13 H N -1.112 117.992 119.070 0.056 0.000 2.518 13 H HA -0.007 4.549 4.556 0.000 0.000 0.289 13 H C 1.342 176.696 175.328 0.043 0.000 1.051 13 H CA 0.775 56.847 56.048 0.039 0.000 1.280 13 H CB -0.975 28.814 29.762 0.044 0.000 1.380 13 H HN -0.029 nan 8.280 nan 0.000 0.566 14 V N 1.456 121.199 119.914 -0.284 0.000 2.453 14 V HA -0.110 4.010 4.120 0.000 0.000 0.247 14 V C 3.007 179.123 176.094 0.036 0.000 1.048 14 V CA 1.503 63.755 62.300 -0.080 0.000 1.049 14 V CB -0.795 30.930 31.823 -0.162 0.000 0.672 14 V HN 0.671 nan 8.190 nan 0.000 0.457 15 G N -0.190 108.608 108.800 -0.003 0.000 2.422 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 15 G C 1.764 176.685 174.900 0.034 0.000 1.146 15 G CA 1.062 46.176 45.100 0.023 0.000 0.769 15 G HN 0.582 nan 8.290 nan 0.000 0.547 16 A N 0.962 123.802 122.820 0.035 0.000 1.858 16 A HA -0.026 4.294 4.320 0.000 0.000 0.216 16 A C 2.467 180.054 177.584 0.006 0.000 1.190 16 A CA 1.900 53.949 52.037 0.020 0.000 0.617 16 A CB -0.444 18.574 19.000 0.030 0.000 0.827 16 A HN 0.361 nan 8.150 nan 0.000 0.443 17 M N -1.553 118.065 119.600 0.031 0.000 2.144 17 M HA -0.220 4.260 4.480 0.000 0.000 0.260 17 M C 2.394 178.658 176.300 -0.060 0.000 1.067 17 M CA 2.066 57.337 55.300 -0.049 0.000 1.095 17 M CB -0.389 32.242 32.600 0.052 0.000 1.365 17 M HN 0.438 nan 8.290 nan 0.000 0.406 18 R N 0.032 120.626 120.500 0.157 0.000 2.091 18 R HA -0.119 4.221 4.340 0.000 0.000 0.238 18 R C 1.950 178.277 176.300 0.045 0.000 1.136 18 R CA 1.363 57.592 56.100 0.214 0.000 0.959 18 R CB -0.178 30.212 30.300 0.150 0.000 0.856 18 R HN 0.204 nan 8.270 nan 0.000 0.437 19 V N 0.146 120.060 119.914 -0.001 0.000 2.453 19 V HA -0.122 3.998 4.120 0.000 0.000 0.247 19 V C 2.246 178.305 176.094 -0.058 0.000 1.048 19 V CA 1.741 64.020 62.300 -0.035 0.000 1.049 19 V CB -0.323 31.501 31.823 0.001 0.000 0.672 19 V HN 0.506 nan 8.190 nan 0.000 0.457 20 A N 0.059 122.828 122.820 -0.086 0.000 1.873 20 A HA -0.184 4.136 4.320 0.000 0.000 0.215 20 A C 2.376 179.855 177.584 -0.175 0.000 1.186 20 A CA 2.328 54.291 52.037 -0.123 0.000 0.616 20 A CB -0.946 17.966 19.000 -0.148 0.000 0.823 20 A HN 0.494 nan 8.150 nan 0.000 0.442 21 T N 0.456 114.851 114.554 -0.266 0.000 2.915 21 T HA 0.043 4.393 4.350 0.000 0.000 0.269 21 T C 2.104 176.711 174.700 -0.155 0.000 1.071 21 T CA 1.241 63.151 62.100 -0.317 0.000 1.132 21 T CB -0.358 68.111 68.868 -0.666 0.000 0.878 21 T HN 0.569 nan 8.240 nan 0.000 0.479 22 A N 1.228 123.992 122.820 -0.093 0.000 1.933 22 A HA 0.115 4.435 4.320 0.000 0.000 0.218 22 A C 1.462 179.016 177.584 -0.051 0.000 1.175 22 A CA 0.932 52.942 52.037 -0.045 0.000 0.628 22 A CB -0.453 18.520 19.000 -0.045 0.000 0.814 22 A HN 0.426 nan 8.150 nan 0.000 0.444 23 M N -0.455 119.107 119.600 -0.063 0.000 2.114 23 M HA 0.302 4.782 4.480 0.000 0.000 0.280 23 M C 0.137 176.405 176.300 -0.053 0.000 1.209 23 M CA -0.127 55.147 55.300 -0.044 0.000 1.044 23 M CB 0.729 33.311 32.600 -0.029 0.000 1.404 23 M HN 0.376 nan 8.290 nan 0.000 0.499 24 K N -0.639 119.738 120.400 -0.038 0.000 2.395 24 K HA 0.366 4.686 4.320 0.000 0.000 0.247 24 K C -1.037 175.539 176.600 -0.040 0.000 0.973 24 K CA -0.857 55.402 56.287 -0.047 0.000 0.828 24 K CB 1.511 33.991 32.500 -0.034 0.000 1.272 24 K HN 0.722 nan 8.250 nan 0.000 0.439 25 D N 0.497 120.867 120.400 -0.049 0.000 2.708 25 D HA -0.204 4.436 4.640 0.000 0.000 0.236 25 D C -0.828 175.448 176.300 -0.039 0.000 1.146 25 D CA 1.013 54.989 54.000 -0.039 0.000 0.662 25 D CB -0.805 39.984 40.800 -0.018 0.000 1.059 25 D HN 0.507 nan 8.370 nan 0.000 0.428 26 L N 0.181 121.365 121.223 -0.065 0.000 2.482 26 L HA 0.210 4.550 4.340 0.000 0.000 0.269 26 L C -0.849 175.960 176.870 -0.102 0.000 0.967 26 L CA -0.583 54.221 54.840 -0.060 0.000 0.851 26 L CB 1.695 43.728 42.059 -0.044 0.000 1.242 26 L HN -0.223 nan 8.230 nan 0.000 0.404 27 Q N 3.901 123.649 119.800 -0.087 0.000 2.243 27 Q HA 0.420 4.760 4.340 0.000 0.000 0.252 27 Q C -1.050 174.890 176.000 -0.099 0.000 0.909 27 Q CA -0.593 55.140 55.803 -0.117 0.000 0.922 27 Q CB 2.579 31.272 28.738 -0.076 0.000 1.215 27 Q HN 0.597 nan 8.270 nan 0.000 0.427 28 L N 2.500 123.640 121.223 -0.138 0.000 2.317 28 L HA 0.477 4.817 4.340 0.000 0.000 0.281 28 L C -1.181 175.585 176.870 -0.173 0.000 1.024 28 L CA -0.586 54.170 54.840 -0.140 0.000 0.810 28 L CB 1.808 43.771 42.059 -0.161 0.000 1.240 28 L HN 0.321 nan 8.230 nan 0.000 0.427 29 V N 6.618 126.440 119.914 -0.154 0.000 2.378 29 V HA 0.432 4.552 4.120 0.000 0.000 0.288 29 V C -0.168 175.794 176.094 -0.220 0.000 1.016 29 V CA -0.486 61.707 62.300 -0.178 0.000 0.840 29 V CB 1.504 33.272 31.823 -0.092 0.000 0.994 29 V HN 0.624 nan 8.190 nan 0.000 0.431 30 L N 4.660 125.635 121.223 -0.414 0.000 2.295 30 L HA 0.508 4.848 4.340 0.000 0.000 0.285 30 L C 0.268 177.044 176.870 -0.155 0.000 1.035 30 L CA -0.514 54.085 54.840 -0.402 0.000 0.806 30 L CB 1.099 42.666 42.059 -0.820 0.000 1.214 30 L HN 0.622 nan 8.230 nan 0.000 0.426 31 H N 2.623 121.643 119.070 -0.082 0.000 2.782 31 H HA 0.505 5.061 4.556 0.000 0.000 0.285 31 H C -0.283 175.129 175.328 0.141 0.000 1.093 31 H CA -0.268 55.833 56.048 0.088 0.000 1.410 31 H CB 0.817 30.674 29.762 0.157 0.000 1.439 31 H HN 0.781 nan 8.280 nan 0.000 0.469 32 G N 5.113 113.885 108.800 -0.047 0.000 2.576 32 G HA2 0.175 4.135 3.960 0.000 0.000 0.290 32 G HA3 0.175 4.135 3.960 0.000 0.000 0.290 32 G C -3.308 170.961 174.900 -1.051 0.000 1.442 32 G CA -1.207 43.700 45.100 -0.322 0.000 0.792 32 G HN 0.335 nan 8.290 nan 0.000 0.491 33 P HA 0.136 nan 4.420 nan 0.000 0.275 33 P C -0.156 176.874 177.300 -0.450 0.000 1.227 33 P CA -0.215 62.422 63.100 -0.771 0.000 0.781 33 P CB 1.068 32.611 31.700 -0.262 0.000 0.906 34 Q N 1.633 121.232 119.800 -0.335 0.000 2.398 34 Q HA 0.085 4.425 4.340 0.000 0.000 0.329 34 Q C 0.792 176.668 176.000 -0.207 0.000 1.079 34 Q CA 1.536 57.204 55.803 -0.226 0.000 1.041 34 Q CB -0.652 28.013 28.738 -0.120 0.000 1.084 34 Q HN 0.873 nan 8.270 nan 0.000 0.386 35 G N 3.867 112.520 108.800 -0.244 0.000 2.699 35 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 35 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 35 G C 0.406 175.219 174.900 -0.144 0.000 1.033 35 G CA 0.121 45.131 45.100 -0.150 0.000 0.728 35 G HN 0.678 nan 8.290 nan 0.000 0.484 36 D N 1.687 121.871 120.400 -0.360 0.000 2.378 36 D HA 0.013 4.653 4.640 0.000 0.000 0.222 36 D C 2.664 178.515 176.300 -0.750 0.000 0.980 36 D CA 1.664 55.435 54.000 -0.381 0.000 0.907 36 D CB -0.316 40.251 40.800 -0.389 0.000 0.899 36 D HN 0.647 nan 8.370 nan 0.000 0.527 37 T N -1.401 112.665 114.554 -0.813 0.000 3.025 37 T HA -0.234 4.116 4.350 0.000 0.000 0.270 37 T C 2.038 176.569 174.700 -0.282 0.000 1.126 37 T CA 0.717 62.511 62.100 -0.509 0.000 1.105 37 T CB -0.907 67.765 68.868 -0.327 0.000 0.884 37 T HN 0.419 nan 8.240 nan 0.000 0.522 38 Y N 1.519 121.727 120.300 -0.154 0.000 2.365 38 Y HA 0.078 4.628 4.550 0.000 0.000 0.287 38 Y C 2.378 178.252 175.900 -0.042 0.000 1.162 38 Y CA 0.279 58.325 58.100 -0.089 0.000 1.260 38 Y CB -1.026 37.376 38.460 -0.097 0.000 0.976 38 Y HN 0.282 nan 8.280 nan 0.000 0.548 39 A N 0.446 122.686 122.820 -0.966 0.000 2.168 39 A HA -0.090 4.230 4.320 0.000 0.000 0.215 39 A C 1.643 179.195 177.584 -0.052 0.000 1.152 39 A CA 1.158 52.859 52.037 -0.560 0.000 0.716 39 A CB -0.566 18.133 19.000 -0.502 0.000 0.794 39 A HN 0.538 nan 8.150 nan 0.000 0.465 40 D N 0.146 120.548 120.400 0.003 0.000 2.117 40 D HA -0.125 4.515 4.640 0.000 0.000 0.198 40 D C 1.719 178.077 176.300 0.097 0.000 0.982 40 D CA 0.804 54.888 54.000 0.140 0.000 0.828 40 D CB -0.357 40.470 40.800 0.046 0.000 0.967 40 D HN 0.284 nan 8.370 nan 0.000 0.464 41 L N 0.500 121.729 121.223 0.009 0.000 2.040 41 L HA -0.268 4.072 4.340 0.000 0.000 0.228 41 L C 2.385 179.207 176.870 -0.080 0.000 1.092 41 L CA 1.364 56.190 54.840 -0.024 0.000 0.805 41 L CB -1.008 41.042 42.059 -0.014 0.000 0.905 41 L HN 0.079 nan 8.230 nan 0.000 0.443 42 L N -1.688 119.440 121.223 -0.159 0.000 1.997 42 L HA -0.272 4.068 4.340 0.000 0.000 0.216 42 L C 2.324 178.950 176.870 -0.406 0.000 1.074 42 L CA 2.022 56.649 54.840 -0.355 0.000 0.763 42 L CB -1.111 40.607 42.059 -0.567 0.000 0.890 42 L HN 0.144 nan 8.230 nan 0.000 0.434 43 F N -0.934 118.929 119.950 -0.146 0.000 2.163 43 F HA -0.130 4.397 4.527 0.000 0.000 0.297 43 F C 2.631 178.330 175.800 -0.169 0.000 1.094 43 F CA 1.406 59.308 58.000 -0.163 0.000 1.290 43 F CB -1.364 37.559 39.000 -0.129 0.000 1.017 43 F HN 0.194 nan 8.300 nan 0.000 0.483 44 T N -2.757 111.832 114.554 0.059 0.000 2.985 44 T HA -0.077 4.273 4.350 0.000 0.000 0.266 44 T C 1.745 176.409 174.700 -0.059 0.000 1.076 44 T CA 0.912 63.009 62.100 -0.005 0.000 1.135 44 T CB -0.138 68.733 68.868 0.004 0.000 0.890 44 T HN 0.102 nan 8.240 nan 0.000 0.480 45 M N 0.706 120.254 119.600 -0.086 0.000 2.384 45 M HA 0.468 4.948 4.480 0.000 0.000 0.258 45 M C 1.952 178.158 176.300 -0.157 0.000 1.130 45 M CA 0.812 56.051 55.300 -0.101 0.000 1.187 45 M CB -0.380 32.167 32.600 -0.089 0.000 1.307 45 M HN 0.188 nan 8.290 nan 0.000 0.468 46 I N -0.337 120.098 120.570 -0.225 0.000 2.163 46 I HA -0.229 3.941 4.170 0.000 0.000 0.240 46 I C 1.677 177.457 176.117 -0.562 0.000 1.081 46 I CA 1.260 62.382 61.300 -0.297 0.000 1.353 46 I CB -0.410 37.414 38.000 -0.294 0.000 1.054 46 I HN 0.318 nan 8.210 nan 0.000 0.407 47 E N 0.625 120.415 120.200 -0.684 0.000 2.511 47 E HA -0.108 4.242 4.350 0.000 0.000 0.196 47 E C 0.387 176.709 176.600 -0.464 0.000 1.066 47 E CA -0.048 55.756 56.400 -0.993 0.000 0.871 47 E CB 0.165 29.488 29.700 -0.628 0.000 0.863 47 E HN 0.146 nan 8.360 nan 0.000 0.520 48 R N 0.384 120.724 120.500 -0.266 0.000 3.953 48 R HA -0.182 4.158 4.340 0.000 0.000 0.340 48 R C -0.451 175.810 176.300 -0.066 0.000 1.195 48 R CA 0.480 56.512 56.100 -0.113 0.000 0.929 48 R CB -1.986 28.282 30.300 -0.053 0.000 1.402 48 R HN 0.067 nan 8.270 nan 0.000 0.540 49 R N 0.560 121.017 120.500 -0.071 0.000 2.640 49 R HA -0.003 4.337 4.340 0.000 0.000 0.270 49 R C 1.222 177.510 176.300 -0.021 0.000 1.024 49 R CA 0.872 56.953 56.100 -0.032 0.000 1.085 49 R CB 0.244 30.535 30.300 -0.015 0.000 0.963 49 R HN 0.411 nan 8.270 nan 0.000 0.426 50 N N 1.114 119.806 118.700 -0.014 0.000 2.268 50 N HA 0.146 4.886 4.740 0.000 0.000 0.204 50 N C -1.068 174.434 175.510 -0.014 0.000 1.124 50 N CA -0.072 52.972 53.050 -0.010 0.000 0.838 50 N CB 1.000 39.485 38.487 -0.003 0.000 0.994 50 N HN 0.428 nan 8.380 nan 0.000 0.489 51 A N 0.009 122.814 122.820 -0.024 0.000 2.574 51 A HA 0.573 4.893 4.320 0.000 0.000 0.297 51 A C -0.567 176.987 177.584 -0.050 0.000 1.062 51 A CA -0.936 51.081 52.037 -0.034 0.000 0.686 51 A CB 1.301 20.275 19.000 -0.043 0.000 1.285 51 A HN 0.166 nan 8.150 nan 0.000 0.403 52 R N 1.069 121.539 120.500 -0.051 0.000 2.583 52 R HA 0.218 4.559 4.340 0.000 0.000 0.274 52 R C -2.281 173.937 176.300 -0.137 0.000 0.998 52 R CA -0.747 55.310 56.100 -0.070 0.000 1.081 52 R CB -0.285 29.985 30.300 -0.050 0.000 0.940 52 R HN 0.421 nan 8.270 nan 0.000 0.413 53 P HA -0.021 nan 4.420 nan 0.000 0.265 53 P C -2.093 175.040 177.300 -0.279 0.000 1.187 53 P CA -0.783 62.135 63.100 -0.303 0.000 0.766 53 P CB 0.248 31.691 31.700 -0.427 0.000 0.820 54 P HA 0.036 nan 4.420 nan 0.000 0.237 54 P C -0.776 176.359 177.300 -0.275 0.000 1.723 54 P CA 0.455 63.360 63.100 -0.326 0.000 0.882 54 P CB -0.008 31.517 31.700 -0.292 0.000 1.810 55 V N 0.247 120.016 119.914 -0.241 0.000 2.680 55 V HA 0.544 4.664 4.120 0.000 0.000 0.309 55 V C 0.162 176.176 176.094 -0.134 0.000 1.052 55 V CA -0.460 61.711 62.300 -0.215 0.000 0.908 55 V CB 2.202 33.895 31.823 -0.217 0.000 1.001 55 V HN 0.312 nan 8.190 nan 0.000 0.431 56 S N 2.949 118.539 115.700 -0.183 0.000 2.546 56 S HA 0.840 5.310 4.470 0.000 0.000 0.274 56 S C -1.303 173.185 174.600 -0.185 0.000 1.121 56 S CA -0.669 57.498 58.200 -0.054 0.000 0.887 56 S CB 1.725 64.922 63.200 -0.004 0.000 1.094 56 S HN 0.302 nan 8.310 nan 0.000 0.474 57 F N 1.557 121.472 119.950 -0.058 0.000 2.480 57 F HA 0.477 5.004 4.527 0.000 0.000 0.329 57 F C 1.839 177.611 175.800 -0.047 0.000 1.091 57 F CA -0.703 57.252 58.000 -0.075 0.000 0.972 57 F CB 2.254 41.176 39.000 -0.129 0.000 1.150 57 F HN 0.815 nan 8.300 nan 0.000 0.467 58 S N -0.508 115.285 115.700 0.154 0.000 2.419 58 S HA -0.122 4.348 4.470 0.000 0.000 0.233 58 S C 0.678 175.337 174.600 0.099 0.000 1.016 58 S CA 0.932 59.227 58.200 0.159 0.000 0.974 58 S CB -0.923 62.487 63.200 0.350 0.000 0.786 58 S HN 0.833 nan 8.310 nan 0.000 0.492 59 T N 2.114 116.653 114.554 -0.024 0.000 3.967 59 T HA -0.163 4.187 4.350 0.000 0.000 0.366 59 T C -0.077 174.575 174.700 -0.079 0.000 0.759 59 T CA 0.789 62.816 62.100 -0.123 0.000 1.971 59 T CB -2.931 65.917 68.868 -0.034 0.000 1.806 59 T HN 0.679 nan 8.240 nan 0.000 0.825 60 F N 0.139 120.139 119.950 0.083 0.000 2.444 60 F HA 0.726 5.253 4.527 0.000 0.000 0.331 60 F C 0.636 176.474 175.800 0.063 0.000 1.167 60 F CA -0.837 57.212 58.000 0.082 0.000 1.262 60 F CB 0.692 39.746 39.000 0.089 0.000 1.196 60 F HN 0.304 nan 8.300 nan 0.000 0.583 61 E N 2.030 122.440 120.200 0.349 0.000 2.456 61 E HA 0.465 4.815 4.350 0.000 0.000 0.278 61 E C 0.253 176.983 176.600 0.216 0.000 1.034 61 E CA -0.465 56.079 56.400 0.240 0.000 0.846 61 E CB 0.990 30.771 29.700 0.135 0.000 1.460 61 E HN 0.753 nan 8.360 nan 0.000 0.463 62 A N 1.094 123.997 122.820 0.138 0.000 1.971 62 A HA -0.266 4.054 4.320 0.000 0.000 0.222 62 A C 2.016 179.628 177.584 0.048 0.000 1.182 62 A CA 3.631 55.718 52.037 0.083 0.000 0.649 62 A CB -1.144 17.888 19.000 0.054 0.000 0.818 62 A HN 0.834 nan 8.150 nan 0.000 0.458 63 S N -2.104 113.621 115.700 0.043 0.000 2.527 63 S HA -0.006 4.464 4.470 0.000 0.000 0.222 63 S C 0.756 175.194 174.600 -0.272 0.000 0.985 63 S CA 0.466 58.608 58.200 -0.096 0.000 0.921 63 S CB -0.302 62.830 63.200 -0.113 0.000 0.772 63 S HN 0.673 nan 8.310 nan 0.000 0.529 64 H N 0.685 119.798 119.070 0.071 0.000 2.535 64 H HA 0.398 4.954 4.556 0.000 0.000 0.232 64 H C -0.154 175.225 175.328 0.084 0.000 1.405 64 H CA -0.459 55.636 56.048 0.078 0.000 1.224 64 H CB 0.185 30.005 29.762 0.098 0.000 1.763 64 H HN 0.359 nan 8.280 nan 0.000 0.529 65 M N -0.693 118.966 119.600 0.098 0.000 2.252 65 M HA 0.322 4.802 4.480 0.000 0.000 0.208 65 M C 1.655 177.956 176.300 0.002 0.000 1.006 65 M CA 0.187 55.500 55.300 0.022 0.000 1.596 65 M CB -0.383 32.209 32.600 -0.013 0.000 1.113 65 M HN 0.526 nan 8.290 nan 0.000 0.799 66 G N 0.869 109.650 108.800 -0.033 0.000 2.594 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 66 G C 0.667 175.562 174.900 -0.010 0.000 1.273 66 G CA 1.600 46.687 45.100 -0.023 0.000 0.974 66 G HN 0.915 nan 8.290 nan 0.000 0.552 67 T N -2.104 112.452 114.554 0.003 0.000 3.077 67 T HA 0.040 4.390 4.350 0.000 0.000 0.269 67 T C 1.534 176.252 174.700 0.030 0.000 1.146 67 T CA 1.964 64.071 62.100 0.011 0.000 1.091 67 T CB -0.076 68.798 68.868 0.010 0.000 0.892 67 T HN 0.426 nan 8.240 nan 0.000 0.533 68 D N 1.980 122.410 120.400 0.051 0.000 2.224 68 D HA -0.040 4.600 4.640 0.000 0.000 0.205 68 D C 2.526 178.890 176.300 0.105 0.000 0.965 68 D CA 1.581 55.636 54.000 0.092 0.000 0.852 68 D CB -0.394 40.499 40.800 0.155 0.000 0.947 68 D HN 0.703 nan 8.370 nan 0.000 0.494 69 T N -1.269 113.337 114.554 0.086 0.000 2.746 69 T HA -0.113 4.237 4.350 0.000 0.000 0.267 69 T C 2.104 176.894 174.700 0.150 0.000 1.039 69 T CA 1.413 63.607 62.100 0.157 0.000 1.142 69 T CB -0.421 68.429 68.868 -0.030 0.000 0.866 69 T HN 0.058 nan 8.240 nan 0.000 0.444 70 A N 1.429 124.278 122.820 0.049 0.000 1.933 70 A HA 0.137 4.457 4.320 0.000 0.000 0.218 70 A C 2.429 179.991 177.584 -0.037 0.000 1.175 70 A CA 1.192 53.210 52.037 -0.031 0.000 0.628 70 A CB -0.795 18.196 19.000 -0.015 0.000 0.814 70 A HN 0.598 nan 8.150 nan 0.000 0.444 71 I N -0.713 119.862 120.570 0.009 0.000 2.202 71 I HA -0.240 3.930 4.170 0.000 0.000 0.242 71 I C 2.407 178.531 176.117 0.012 0.000 1.091 71 I CA 1.186 62.493 61.300 0.011 0.000 1.368 71 I CB -0.400 37.619 38.000 0.031 0.000 1.058 71 I HN 0.284 nan 8.210 nan 0.000 0.410 72 L N 0.134 121.388 121.223 0.051 0.000 2.127 72 L HA -0.243 4.097 4.340 0.000 0.000 0.211 72 L C 2.511 179.403 176.870 0.037 0.000 1.089 72 L CA 0.927 55.809 54.840 0.072 0.000 0.757 72 L CB -0.315 41.847 42.059 0.171 0.000 0.899 72 L HN 0.290 nan 8.230 nan 0.000 0.434 73 L N -0.036 121.150 121.223 -0.061 0.000 2.056 73 L HA -0.222 4.118 4.340 0.000 0.000 0.207 73 L C 2.481 179.292 176.870 -0.097 0.000 1.078 73 L CA 1.783 56.514 54.840 -0.181 0.000 0.749 73 L CB -0.632 41.105 42.059 -0.536 0.000 0.901 73 L HN 0.124 nan 8.230 nan 0.000 0.433 74 K N -0.720 119.635 120.400 -0.076 0.000 2.057 74 K HA -0.199 4.121 4.320 0.000 0.000 0.207 74 K C 1.652 178.236 176.600 -0.026 0.000 1.049 74 K CA 1.775 58.033 56.287 -0.049 0.000 0.931 74 K CB -0.122 32.355 32.500 -0.039 0.000 0.714 74 K HN 0.395 nan 8.250 nan 0.000 0.440 75 D N 0.500 120.891 120.400 -0.014 0.000 2.084 75 D HA -0.136 4.504 4.640 0.000 0.000 0.194 75 D C 1.852 178.155 176.300 0.005 0.000 0.990 75 D CA 1.380 55.378 54.000 -0.002 0.000 0.826 75 D CB -0.432 40.369 40.800 0.001 0.000 0.971 75 D HN 0.314 nan 8.370 nan 0.000 0.453 76 A N 1.131 123.955 122.820 0.008 0.000 1.884 76 A HA -0.225 4.095 4.320 0.000 0.000 0.219 76 A C 2.438 180.030 177.584 0.012 0.000 1.197 76 A CA 1.461 53.507 52.037 0.015 0.000 0.637 76 A CB -1.057 17.953 19.000 0.015 0.000 0.827 76 A HN 0.226 nan 8.150 nan 0.000 0.450 77 L N -1.108 120.112 121.223 -0.004 0.000 1.970 77 L HA -0.238 4.102 4.340 0.000 0.000 0.212 77 L C 3.192 180.082 176.870 0.033 0.000 1.071 77 L CA 1.299 56.141 54.840 0.003 0.000 0.751 77 L CB -0.724 41.321 42.059 -0.023 0.000 0.889 77 L HN 0.482 nan 8.230 nan 0.000 0.432 78 A N -0.002 122.828 122.820 0.016 0.000 1.884 78 A HA -0.309 4.011 4.320 0.000 0.000 0.219 78 A C 2.493 180.117 177.584 0.066 0.000 1.197 78 A CA 2.415 54.469 52.037 0.027 0.000 0.637 78 A CB -1.028 17.975 19.000 0.005 0.000 0.827 78 A HN 0.474 nan 8.150 nan 0.000 0.450 79 A N -0.390 122.457 122.820 0.044 0.000 1.865 79 A HA 0.112 4.432 4.320 0.000 0.000 0.217 79 A C 2.589 180.208 177.584 0.059 0.000 1.191 79 A CA 2.618 54.676 52.037 0.036 0.000 0.623 79 A CB -1.301 17.713 19.000 0.022 0.000 0.826 79 A HN 1.296 nan 8.150 nan 0.000 0.444 80 A N -1.086 121.793 122.820 0.098 0.000 1.903 80 A HA -0.309 4.011 4.320 0.000 0.000 0.219 80 A C 2.191 179.881 177.584 0.177 0.000 1.191 80 A CA 2.107 54.247 52.037 0.171 0.000 0.638 80 A CB -1.116 17.955 19.000 0.119 0.000 0.823 80 A HN 0.783 nan 8.150 nan 0.000 0.451 81 H N -0.105 118.998 119.070 0.054 0.000 2.270 81 H HA -0.102 4.454 4.556 0.000 0.000 0.299 81 H C 2.412 177.747 175.328 0.013 0.000 1.077 81 H CA 2.042 58.112 56.048 0.037 0.000 1.294 81 H CB -0.387 29.382 29.762 0.012 0.000 1.371 81 H HN 0.408 nan 8.280 nan 0.000 0.491 82 A N 1.250 124.123 122.820 0.088 0.000 1.892 82 A HA -0.234 4.086 4.320 0.000 0.000 0.218 82 A C 2.618 180.123 177.584 -0.131 0.000 1.188 82 A CA 2.029 54.066 52.037 0.001 0.000 0.631 82 A CB -0.740 18.276 19.000 0.026 0.000 0.822 82 A HN 0.504 nan 8.150 nan 0.000 0.447 83 R N -2.503 117.889 120.500 -0.181 0.000 2.090 83 R HA -0.083 4.257 4.340 0.000 0.000 0.228 83 R C 1.304 177.276 176.300 -0.547 0.000 1.110 83 R CA 1.763 57.617 56.100 -0.409 0.000 0.973 83 R CB -0.220 29.733 30.300 -0.578 0.000 0.869 83 R HN 0.643 nan 8.270 nan 0.000 0.440 84 Y N -0.058 120.175 120.300 -0.111 0.000 2.426 84 Y HA 0.261 4.811 4.550 0.000 0.000 0.249 84 Y C -0.160 175.647 175.900 -0.155 0.000 1.103 84 Y CA -0.722 57.311 58.100 -0.110 0.000 1.256 84 Y CB 0.895 39.303 38.460 -0.086 0.000 1.208 84 Y HN -0.199 nan 8.280 nan 0.000 0.519 85 K N 1.171 121.477 120.400 -0.157 0.000 3.777 85 K HA -0.177 4.143 4.320 0.000 0.000 0.276 85 K C -2.860 173.672 176.600 -0.114 0.000 0.877 85 K CA 0.345 56.464 56.287 -0.279 0.000 0.724 85 K CB -1.701 30.675 32.500 -0.207 0.000 1.589 85 K HN 0.342 nan 8.250 nan 0.000 0.444 86 P HA 0.122 nan 4.420 nan 0.000 0.276 86 P C 0.635 177.936 177.300 0.001 0.000 1.261 86 P CA -0.311 62.779 63.100 -0.016 0.000 0.800 86 P CB 0.681 32.378 31.700 -0.005 0.000 1.066 87 Q N -0.429 119.375 119.800 0.006 0.000 2.172 87 Q HA 0.161 4.501 4.340 0.000 0.000 0.200 87 Q C 0.570 176.587 176.000 0.029 0.000 0.964 87 Q CA 1.213 57.027 55.803 0.017 0.000 0.855 87 Q CB -0.002 28.742 28.738 0.010 0.000 0.918 87 Q HN 0.632 nan 8.270 nan 0.000 0.444 88 A N -0.669 122.165 122.820 0.023 0.000 2.610 88 A HA 0.720 5.040 4.320 0.000 0.000 0.291 88 A C -1.475 176.120 177.584 0.018 0.000 1.086 88 A CA -0.777 51.276 52.037 0.026 0.000 0.677 88 A CB 1.244 20.251 19.000 0.011 0.000 1.278 88 A HN 0.091 nan 8.150 nan 0.000 0.414 89 M N -0.001 119.609 119.600 0.017 0.000 2.658 89 M HA 0.750 5.230 4.480 0.000 0.000 0.295 89 M C -0.256 176.035 176.300 -0.015 0.000 1.248 89 M CA -0.612 54.689 55.300 0.001 0.000 0.843 89 M CB 2.508 35.122 32.600 0.022 0.000 1.749 89 M HN 1.120 nan 8.290 nan 0.000 0.464 90 A N 0.971 123.772 122.820 -0.031 0.000 2.435 90 A HA 0.877 5.197 4.320 0.000 0.000 0.304 90 A C -1.718 175.838 177.584 -0.046 0.000 1.064 90 A CA -0.769 51.247 52.037 -0.035 0.000 0.727 90 A CB 1.948 20.926 19.000 -0.037 0.000 1.284 90 A HN 0.641 nan 8.150 nan 0.000 0.415 91 V N 0.747 120.640 119.914 -0.036 0.000 2.735 91 V HA 0.928 5.048 4.120 0.000 0.000 0.310 91 V C -0.092 175.990 176.094 -0.020 0.000 1.061 91 V CA 0.444 62.721 62.300 -0.038 0.000 0.913 91 V CB 1.563 33.367 31.823 -0.031 0.000 1.005 91 V HN 2.095 nan 8.190 nan 0.000 0.428 92 A N 5.607 128.417 122.820 -0.018 0.000 2.557 92 A HA 0.877 5.197 4.320 0.000 0.000 0.292 92 A C -1.958 175.654 177.584 0.047 0.000 1.139 92 A CA -0.759 51.289 52.037 0.019 0.000 0.665 92 A CB 1.569 20.580 19.000 0.019 0.000 1.285 92 A HN 0.860 nan 8.150 nan 0.000 0.433 93 L N 0.952 122.224 121.223 0.082 0.000 2.333 93 L HA 0.488 4.828 4.340 0.000 0.000 0.280 93 L C 0.275 177.196 176.870 0.086 0.000 1.004 93 L CA -0.662 54.245 54.840 0.112 0.000 0.820 93 L CB 1.774 43.923 42.059 0.149 0.000 1.247 93 L HN 0.756 nan 8.230 nan 0.000 0.416 94 T N 0.550 115.113 114.554 0.014 0.000 2.795 94 T HA -0.030 4.320 4.350 0.000 0.000 0.314 94 T C 1.448 176.226 174.700 0.130 0.000 1.069 94 T CA -0.301 61.785 62.100 -0.024 0.000 1.071 94 T CB 0.791 69.594 68.868 -0.110 0.000 0.988 94 T HN 0.937 nan 8.240 nan 0.000 0.543 95 C N 0.920 120.314 119.300 0.155 0.000 2.403 95 C HA -0.101 4.359 4.460 0.000 0.000 0.279 95 C C 2.591 177.723 174.990 0.236 0.000 1.269 95 C CA 1.057 60.140 59.018 0.109 0.000 1.774 95 C CB -1.910 25.748 27.740 -0.136 0.000 1.993 95 C HN 0.908 nan 8.230 nan 0.000 0.496 96 T N 1.693 116.367 114.554 0.200 0.000 2.812 96 T HA 0.064 4.414 4.350 0.000 0.000 0.264 96 T C 2.341 177.165 174.700 0.207 0.000 1.042 96 T CA 1.797 64.034 62.100 0.227 0.000 1.140 96 T CB -0.552 68.464 68.868 0.246 0.000 0.870 96 T HN 0.763 nan 8.240 nan 0.000 0.445 97 A N 1.273 124.222 122.820 0.215 0.000 2.019 97 A HA -0.118 4.202 4.320 0.000 0.000 0.219 97 A C 2.121 179.768 177.584 0.105 0.000 1.164 97 A CA 1.549 53.645 52.037 0.098 0.000 0.644 97 A CB -0.547 18.503 19.000 0.082 0.000 0.805 97 A HN 0.565 nan 8.150 nan 0.000 0.449 98 E N -0.226 120.074 120.200 0.167 0.000 2.204 98 E HA -0.119 4.231 4.350 0.000 0.000 0.195 98 E C 1.341 178.012 176.600 0.119 0.000 0.990 98 E CA 0.819 57.326 56.400 0.179 0.000 0.821 98 E CB -0.160 29.713 29.700 0.288 0.000 0.750 98 E HN 0.707 nan 8.360 nan 0.000 0.477 99 L N 0.906 122.188 121.223 0.099 0.000 2.599 99 L HA 0.057 4.397 4.340 0.000 0.000 0.230 99 L C 0.420 177.288 176.870 -0.003 0.000 1.141 99 L CA -0.335 54.522 54.840 0.028 0.000 0.877 99 L CB -0.084 41.989 42.059 0.023 0.000 1.009 99 L HN 0.058 nan 8.230 nan 0.000 0.447 100 L N -0.780 120.439 121.223 -0.007 0.000 2.440 100 L HA 0.211 4.551 4.340 0.000 0.000 0.262 100 L C 1.118 177.991 176.870 0.005 0.000 1.072 100 L CA 0.352 55.172 54.840 -0.033 0.000 0.798 100 L CB 0.630 42.633 42.059 -0.093 0.000 1.307 100 L HN -0.128 nan 8.230 nan 0.000 0.475 101 Q N -0.609 119.194 119.800 0.004 0.000 2.356 101 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 101 Q C -0.895 175.125 176.000 0.033 0.000 0.901 101 Q CA 0.065 55.877 55.803 0.016 0.000 0.938 101 Q CB 0.189 28.929 28.738 0.004 0.000 1.081 101 Q HN 0.453 nan 8.270 nan 0.000 0.517 102 D N 1.443 121.879 120.400 0.059 0.000 2.434 102 D HA -0.036 4.604 4.640 0.000 0.000 0.252 102 D C -0.515 175.821 176.300 0.060 0.000 1.185 102 D CA 0.355 54.395 54.000 0.067 0.000 0.886 102 D CB 0.684 41.561 40.800 0.128 0.000 1.148 102 D HN 0.010 nan 8.370 nan 0.000 0.483 103 D N 3.265 123.681 120.400 0.027 0.000 2.393 103 D HA 0.093 4.733 4.640 0.000 0.000 0.232 103 D C -1.402 174.901 176.300 0.006 0.000 1.192 103 D CA -2.126 51.887 54.000 0.022 0.000 0.882 103 D CB 1.260 42.067 40.800 0.012 0.000 1.038 103 D HN 0.054 nan 8.370 nan 0.000 0.499 104 P HA -0.192 nan 4.420 nan 0.000 0.215 104 P C 1.215 178.509 177.300 -0.011 0.000 1.153 104 P CA 0.961 64.058 63.100 -0.005 0.000 0.853 104 P CB 0.332 32.044 31.700 0.020 0.000 0.788 105 N N -0.003 118.697 118.700 -0.000 0.000 2.084 105 N HA -0.122 4.618 4.740 0.000 0.000 0.190 105 N C 2.125 177.629 175.510 -0.010 0.000 1.030 105 N CA 1.499 54.547 53.050 -0.005 0.000 0.849 105 N CB -0.598 37.890 38.487 0.002 0.000 1.012 105 N HN 0.039 nan 8.380 nan 0.000 0.423 106 G N 2.537 111.332 108.800 -0.007 0.000 2.628 106 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 106 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 106 G C 1.546 176.435 174.900 -0.019 0.000 1.240 106 G CA 0.952 46.046 45.100 -0.011 0.000 0.792 106 G HN 0.255 nan 8.290 nan 0.000 0.593 107 I N 1.442 121.996 120.570 -0.026 0.000 2.185 107 I HA -0.214 3.956 4.170 0.000 0.000 0.246 107 I C 2.968 179.061 176.117 -0.040 0.000 1.088 107 I CA 1.933 63.210 61.300 -0.039 0.000 1.347 107 I CB -1.427 36.535 38.000 -0.062 0.000 1.041 107 I HN 0.350 nan 8.210 nan 0.000 0.415 108 S N 0.886 116.563 115.700 -0.037 0.000 2.348 108 S HA -0.180 4.290 4.470 0.000 0.000 0.221 108 S C 2.218 176.796 174.600 -0.037 0.000 1.033 108 S CA 1.296 59.473 58.200 -0.037 0.000 1.010 108 S CB -0.089 63.093 63.200 -0.030 0.000 0.891 108 S HN 0.419 nan 8.310 nan 0.000 0.442 109 R N 0.631 121.113 120.500 -0.029 0.000 2.090 109 R HA 0.143 4.483 4.340 0.000 0.000 0.228 109 R C 2.699 178.981 176.300 -0.029 0.000 1.110 109 R CA 1.043 57.126 56.100 -0.028 0.000 0.973 109 R CB -0.592 29.696 30.300 -0.020 0.000 0.869 109 R HN 0.519 nan 8.270 nan 0.000 0.440 110 A N 1.357 124.160 122.820 -0.027 0.000 1.940 110 A HA -0.135 4.185 4.320 0.000 0.000 0.219 110 A C 2.066 179.631 177.584 -0.033 0.000 1.176 110 A CA 1.015 53.037 52.037 -0.026 0.000 0.631 110 A CB -0.464 18.522 19.000 -0.023 0.000 0.814 110 A HN 0.270 nan 8.150 nan 0.000 0.446 111 L N 0.061 121.259 121.223 -0.041 0.000 2.376 111 L HA -0.095 4.245 4.340 0.000 0.000 0.219 111 L C 0.661 177.493 176.870 -0.063 0.000 1.133 111 L CA 0.652 55.462 54.840 -0.051 0.000 0.816 111 L CB -0.834 41.190 42.059 -0.058 0.000 0.933 111 L HN 0.806 nan 8.230 nan 0.000 0.449 112 N N 1.231 119.896 118.700 -0.058 0.000 1.982 112 N HA -0.225 4.515 4.740 0.000 0.000 0.354 112 N C -0.561 174.890 175.510 -0.099 0.000 1.170 112 N CA 0.060 53.070 53.050 -0.066 0.000 0.800 112 N CB 0.020 38.480 38.487 -0.046 0.000 1.027 112 N HN 0.016 nan 8.380 nan 0.000 0.549 113 L N 3.282 124.421 121.223 -0.139 0.000 2.439 113 L HA 0.383 4.723 4.340 0.000 0.000 0.259 113 L C -0.619 176.159 176.870 -0.154 0.000 1.129 113 L CA -2.098 52.595 54.840 -0.246 0.000 0.803 113 L CB -0.097 41.728 42.059 -0.391 0.000 1.161 113 L HN 0.637 nan 8.230 nan 0.000 0.462 114 P HA 0.029 nan 4.420 nan 0.000 0.249 114 P C -0.171 177.141 177.300 0.021 0.000 1.241 114 P CA 0.422 63.507 63.100 -0.025 0.000 0.781 114 P CB 0.153 31.867 31.700 0.023 0.000 1.088 115 V N -3.656 116.271 119.914 0.021 0.000 3.074 115 V HA 0.721 4.841 4.120 0.000 0.000 0.314 115 V C -2.903 173.199 176.094 0.013 0.000 1.117 115 V CA -2.995 59.332 62.300 0.045 0.000 1.014 115 V CB 1.492 33.377 31.823 0.103 0.000 1.057 115 V HN -0.254 nan 8.190 nan 0.000 0.438 116 P HA 0.304 nan 4.420 nan 0.000 0.271 116 P C -0.765 176.534 177.300 -0.001 0.000 1.216 116 P CA -0.004 63.096 63.100 -0.001 0.000 0.771 116 P CB 1.325 33.023 31.700 -0.003 0.000 0.864 117 V N 4.442 124.349 119.914 -0.012 0.000 2.326 117 V HA 0.111 4.231 4.120 0.000 0.000 0.281 117 V C 0.319 176.402 176.094 -0.018 0.000 1.015 117 V CA -0.739 61.553 62.300 -0.014 0.000 0.823 117 V CB 1.678 33.489 31.823 -0.021 0.000 1.009 117 V HN 0.272 nan 8.190 nan 0.000 0.436 118 V N 8.689 128.591 119.914 -0.019 0.000 2.427 118 V HA 0.283 4.403 4.120 0.000 0.000 0.268 118 V C -1.891 174.190 176.094 -0.021 0.000 1.046 118 V CA -1.469 60.817 62.300 -0.024 0.000 0.970 118 V CB 1.299 33.103 31.823 -0.031 0.000 1.001 118 V HN 0.686 nan 8.190 nan 0.000 0.476 119 P HA 0.418 nan 4.420 nan 0.000 0.286 119 P C -1.056 176.241 177.300 -0.004 0.000 1.269 119 P CA -0.307 62.788 63.100 -0.007 0.000 0.787 119 P CB 1.140 32.839 31.700 -0.002 0.000 0.920 120 L N 1.915 123.141 121.223 0.004 0.000 2.334 120 L HA 0.560 4.900 4.340 0.000 0.000 0.273 120 L C 0.606 177.500 176.870 0.040 0.000 1.013 120 L CA -0.774 54.071 54.840 0.009 0.000 0.816 120 L CB 1.699 43.758 42.059 -0.001 0.000 1.278 120 L HN 0.324 nan 8.230 nan 0.000 0.431 121 E N 3.179 123.414 120.200 0.058 0.000 2.101 121 E HA 0.463 4.813 4.350 0.000 0.000 0.260 121 E C -1.505 175.192 176.600 0.162 0.000 0.897 121 E CA -0.392 56.068 56.400 0.100 0.000 0.744 121 E CB 0.771 30.529 29.700 0.097 0.000 1.140 121 E HN 0.516 nan 8.360 nan 0.000 0.419 122 L N 6.532 127.856 121.223 0.169 0.000 2.313 122 L HA 0.438 4.778 4.340 0.000 0.000 0.273 122 L C -2.184 174.819 176.870 0.222 0.000 1.028 122 L CA -2.242 52.739 54.840 0.235 0.000 0.871 122 L CB 1.148 43.313 42.059 0.177 0.000 1.242 122 L HN 0.432 nan 8.230 nan 0.000 0.434 123 P HA 0.081 nan 4.420 nan 0.000 0.271 123 P C 0.724 178.116 177.300 0.153 0.000 1.380 123 P CA 0.124 63.325 63.100 0.169 0.000 0.992 123 P CB 1.295 33.057 31.700 0.105 0.000 1.230 124 S N 1.956 117.747 115.700 0.152 0.000 2.474 124 S HA -0.117 4.353 4.470 0.000 0.000 0.235 124 S C 0.785 175.276 174.600 -0.181 0.000 0.997 124 S CA 0.978 59.168 58.200 -0.016 0.000 0.949 124 S CB -0.544 62.601 63.200 -0.092 0.000 0.766 124 S HN 0.396 nan 8.310 nan 0.000 0.517 125 Y N 0.339 120.677 120.300 0.064 0.000 2.458 125 Y HA 0.212 4.762 4.550 0.000 0.000 0.254 125 Y C 2.418 178.336 175.900 0.031 0.000 1.120 125 Y CA 0.437 58.565 58.100 0.047 0.000 1.282 125 Y CB 0.363 38.849 38.460 0.043 0.000 1.109 125 Y HN 0.371 nan 8.280 nan 0.000 0.526 126 S N -1.445 114.339 115.700 0.140 0.000 2.613 126 S HA 0.315 4.785 4.470 0.000 0.000 0.235 126 S C 0.694 175.300 174.600 0.011 0.000 1.073 126 S CA -0.412 57.827 58.200 0.066 0.000 0.899 126 S CB 0.473 63.697 63.200 0.039 0.000 0.818 126 S HN -0.086 nan 8.310 nan 0.000 0.484 127 R N 1.205 121.704 120.500 -0.003 0.000 2.893 127 R HA 0.733 5.073 4.340 0.000 0.000 0.245 127 R C -0.531 175.804 176.300 0.058 0.000 1.192 127 R CA -0.575 55.512 56.100 -0.022 0.000 1.077 127 R CB 0.631 30.821 30.300 -0.182 0.000 1.253 127 R HN 0.218 nan 8.270 nan 0.000 0.505 128 K N 0.007 120.473 120.400 0.109 0.000 2.149 128 K HA 0.239 4.559 4.320 0.000 0.000 0.241 128 K C 1.001 177.669 176.600 0.113 0.000 1.083 128 K CA -0.828 55.512 56.287 0.089 0.000 0.885 128 K CB 1.215 33.763 32.500 0.080 0.000 1.374 128 K HN 0.519 nan 8.250 nan 0.000 0.511 129 E N 0.893 121.124 120.200 0.052 0.000 2.048 129 E HA -0.315 4.035 4.350 0.000 0.000 0.202 129 E C 1.336 177.980 176.600 0.073 0.000 1.021 129 E CA 1.898 58.316 56.400 0.030 0.000 0.825 129 E CB 0.003 29.698 29.700 -0.008 0.000 0.756 129 E HN 0.348 nan 8.360 nan 0.000 0.454 130 N N -0.333 118.436 118.700 0.115 0.000 2.069 130 N HA -0.198 4.542 4.740 0.000 0.000 0.191 130 N C 1.715 177.306 175.510 0.136 0.000 1.031 130 N CA 1.389 54.515 53.050 0.126 0.000 0.852 130 N CB -0.677 37.903 38.487 0.156 0.000 1.018 130 N HN 0.340 nan 8.380 nan 0.000 0.423 131 Y N 1.322 121.661 120.300 0.065 0.000 2.128 131 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 131 Y C 2.346 178.284 175.900 0.062 0.000 1.154 131 Y CA 2.053 60.191 58.100 0.063 0.000 1.149 131 Y CB -0.862 37.633 38.460 0.058 0.000 0.976 131 Y HN 0.022 nan 8.280 nan 0.000 0.505 132 G N 0.172 108.943 108.800 -0.049 0.000 2.505 132 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 132 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 132 G C 1.810 176.633 174.900 -0.128 0.000 1.145 132 G CA 1.409 46.435 45.100 -0.124 0.000 0.761 132 G HN 0.683 nan 8.290 nan 0.000 0.571 133 A N 0.662 123.452 122.820 -0.050 0.000 1.898 133 A HA -0.037 4.283 4.320 0.000 0.000 0.216 133 A C 2.091 179.672 177.584 -0.006 0.000 1.181 133 A CA 2.187 54.217 52.037 -0.013 0.000 0.620 133 A CB -0.560 18.449 19.000 0.014 0.000 0.819 133 A HN 0.374 nan 8.150 nan 0.000 0.442 134 D N -0.545 119.830 120.400 -0.043 0.000 2.078 134 D HA -0.190 4.450 4.640 0.000 0.000 0.193 134 D C 1.948 178.192 176.300 -0.093 0.000 0.990 134 D CA 1.718 55.710 54.000 -0.013 0.000 0.827 134 D CB -0.183 40.616 40.800 -0.002 0.000 0.975 134 D HN 0.376 nan 8.370 nan 0.000 0.451 135 E N -0.259 119.731 120.200 -0.349 0.000 2.038 135 E HA -0.158 4.192 4.350 0.000 0.000 0.195 135 E C 2.034 178.535 176.600 -0.164 0.000 1.000 135 E CA 2.094 58.283 56.400 -0.351 0.000 0.803 135 E CB -0.866 28.413 29.700 -0.703 0.000 0.750 135 E HN 0.252 nan 8.360 nan 0.000 0.448 136 T N 0.475 114.957 114.554 -0.120 0.000 2.624 136 T HA -0.219 4.131 4.350 0.000 0.000 0.268 136 T C 1.524 176.247 174.700 0.038 0.000 1.041 136 T CA 1.684 63.766 62.100 -0.030 0.000 1.159 136 T CB -0.695 68.172 68.868 -0.002 0.000 0.863 136 T HN 0.266 nan 8.240 nan 0.000 0.434 137 F N 2.059 121.953 119.950 -0.092 0.000 2.186 137 F HA 0.031 4.558 4.527 0.000 0.000 0.299 137 F C 2.518 178.267 175.800 -0.085 0.000 1.090 137 F CA 1.005 58.963 58.000 -0.071 0.000 1.307 137 F CB -0.377 38.595 39.000 -0.048 0.000 1.019 137 F HN -0.072 nan 8.300 nan 0.000 0.489 138 R N 0.307 120.676 120.500 -0.218 0.000 2.096 138 R HA -0.130 4.210 4.340 0.000 0.000 0.235 138 R C 2.259 178.372 176.300 -0.312 0.000 1.127 138 R CA 1.279 57.190 56.100 -0.314 0.000 0.968 138 R CB -0.588 29.610 30.300 -0.170 0.000 0.861 138 R HN 0.360 nan 8.270 nan 0.000 0.440 139 A N 1.062 123.762 122.820 -0.200 0.000 1.873 139 A HA -0.127 4.193 4.320 0.000 0.000 0.215 139 A C 2.022 179.505 177.584 -0.169 0.000 1.186 139 A CA 0.855 52.795 52.037 -0.161 0.000 0.616 139 A CB -0.431 18.512 19.000 -0.095 0.000 0.823 139 A HN 0.238 nan 8.150 nan 0.000 0.442 140 L N -0.324 120.811 121.223 -0.146 0.000 2.012 140 L HA -0.140 4.200 4.340 0.000 0.000 0.210 140 L C 2.648 179.409 176.870 -0.181 0.000 1.073 140 L CA 1.469 56.240 54.840 -0.115 0.000 0.748 140 L CB -1.070 40.974 42.059 -0.024 0.000 0.891 140 L HN 0.209 nan 8.230 nan 0.000 0.431 141 V N -0.408 119.309 119.914 -0.329 0.000 2.295 141 V HA -0.297 3.823 4.120 0.000 0.000 0.246 141 V C 2.756 178.655 176.094 -0.326 0.000 1.049 141 V CA 1.861 63.950 62.300 -0.351 0.000 1.024 141 V CB -0.548 30.949 31.823 -0.544 0.000 0.648 141 V HN 0.472 nan 8.190 nan 0.000 0.447 142 R N 1.148 121.350 120.500 -0.497 0.000 2.096 142 R HA -0.106 4.234 4.340 0.000 0.000 0.235 142 R C 1.982 178.157 176.300 -0.209 0.000 1.127 142 R CA 2.000 57.756 56.100 -0.573 0.000 0.968 142 R CB -0.658 29.298 30.300 -0.574 0.000 0.861 142 R HN 0.429 nan 8.270 nan 0.000 0.440 143 A N -0.433 122.292 122.820 -0.159 0.000 2.067 143 A HA 0.126 4.446 4.320 0.000 0.000 0.217 143 A C 1.852 179.405 177.584 -0.051 0.000 1.156 143 A CA 0.935 52.923 52.037 -0.081 0.000 0.683 143 A CB -0.008 18.950 19.000 -0.069 0.000 0.808 143 A HN 0.389 nan 8.150 nan 0.000 0.455 144 L N -2.075 119.114 121.223 -0.058 0.000 2.730 144 L HA 0.329 4.669 4.340 0.000 0.000 0.236 144 L C 1.136 178.001 176.870 -0.009 0.000 1.061 144 L CA 0.238 55.061 54.840 -0.027 0.000 0.898 144 L CB 0.163 42.206 42.059 -0.026 0.000 1.270 144 L HN 0.232 nan 8.230 nan 0.000 0.500 145 A N 1.432 124.247 122.820 -0.008 0.000 2.362 145 A HA 0.529 4.849 4.320 0.000 0.000 0.276 145 A C -0.222 177.390 177.584 0.046 0.000 1.153 145 A CA -0.219 51.832 52.037 0.023 0.000 0.813 145 A CB 0.212 19.232 19.000 0.033 0.000 1.081 145 A HN 0.061 nan 8.150 nan 0.000 0.507 146 V N 0.384 120.318 119.914 0.033 0.000 2.960 146 V HA 0.763 4.883 4.120 0.000 0.000 0.315 146 V C -2.921 173.187 176.094 0.022 0.000 1.087 146 V CA -2.731 59.587 62.300 0.029 0.000 0.982 146 V CB 1.358 33.193 31.823 0.020 0.000 1.039 146 V HN 0.660 nan 8.190 nan 0.000 0.437 147 P HA 0.455 nan 4.420 nan 0.000 0.271 147 P C -0.634 176.670 177.300 0.007 0.000 1.216 147 P CA 0.093 63.196 63.100 0.006 0.000 0.776 147 P CB 0.432 32.131 31.700 -0.002 0.000 0.881 148 M N 0.227 119.832 119.600 0.007 0.000 2.704 148 M HA 0.307 4.787 4.480 0.000 0.000 0.284 148 M C 0.093 176.395 176.300 0.003 0.000 1.275 148 M CA -0.977 54.328 55.300 0.009 0.000 0.811 148 M CB 2.145 34.755 32.600 0.016 0.000 1.741 148 M HN 0.263 nan 8.290 nan 0.000 0.458 149 E N 1.455 121.658 120.200 0.005 0.000 2.392 149 E HA 0.092 4.442 4.350 0.000 0.000 0.264 149 E C -0.621 175.982 176.600 0.004 0.000 1.024 149 E CA -0.341 56.060 56.400 0.001 0.000 0.903 149 E CB 0.810 30.514 29.700 0.007 0.000 0.963 149 E HN 0.298 nan 8.360 nan 0.000 0.432 150 R N 1.745 122.233 120.500 -0.019 0.000 2.643 150 R HA 0.064 4.404 4.340 0.000 0.000 0.270 150 R C -0.058 176.285 176.300 0.071 0.000 1.061 150 R CA -0.044 56.044 56.100 -0.021 0.000 1.107 150 R CB 0.346 30.527 30.300 -0.198 0.000 0.999 150 R HN 0.652 nan 8.270 nan 0.000 0.460 151 T N 0.063 114.720 114.554 0.172 0.000 2.919 151 T HA 0.103 4.453 4.350 0.000 0.000 0.302 151 T C -1.368 173.445 174.700 0.188 0.000 1.031 151 T CA -1.412 60.783 62.100 0.158 0.000 1.127 151 T CB 0.724 69.671 68.868 0.132 0.000 0.952 151 T HN 0.303 nan 8.240 nan 0.000 0.540 152 P HA -0.145 nan 4.420 nan 0.000 0.214 152 P C 0.585 177.940 177.300 0.092 0.000 1.172 152 P CA 1.232 64.384 63.100 0.087 0.000 0.925 152 P CB 0.018 31.748 31.700 0.051 0.000 0.793 153 E N -0.614 119.616 120.200 0.051 0.000 2.392 153 E HA 0.145 4.495 4.350 0.000 0.000 0.259 153 E C -0.428 176.115 176.600 -0.095 0.000 1.108 153 E CA -0.298 56.102 56.400 0.001 0.000 0.916 153 E CB 0.220 29.913 29.700 -0.012 0.000 0.989 153 E HN -0.201 nan 8.360 nan 0.000 0.432 154 V N 3.488 123.285 119.914 -0.195 0.000 2.403 154 V HA 0.181 4.301 4.120 0.000 0.000 0.265 154 V C 0.414 176.298 176.094 -0.350 0.000 1.034 154 V CA 0.138 62.130 62.300 -0.514 0.000 1.036 154 V CB -0.501 31.178 31.823 -0.239 0.000 1.032 154 V HN 0.765 nan 8.190 nan 0.000 0.478 155 T N 1.907 116.202 114.554 -0.432 0.000 2.907 155 T HA 0.814 5.164 4.350 0.000 0.000 0.290 155 T C -0.353 174.248 174.700 -0.166 0.000 1.066 155 T CA -0.615 61.385 62.100 -0.166 0.000 1.012 155 T CB 2.035 70.861 68.868 -0.071 0.000 1.184 155 T HN 0.972 nan 8.240 nan 0.000 0.522 156 C N 0.293 119.436 119.300 -0.261 0.000 3.241 156 C HA 0.792 5.252 4.460 0.000 0.000 0.312 156 C C -0.608 174.208 174.990 -0.290 0.000 1.350 156 C CA -1.112 57.590 59.018 -0.525 0.000 1.415 156 C CB 0.174 27.122 27.740 -1.321 0.000 1.770 156 C HN 1.095 nan 8.230 nan 0.000 0.466 157 N N -0.126 118.424 118.700 -0.249 0.000 2.476 157 N HA 0.753 5.493 4.740 0.000 0.000 0.276 157 N C -1.239 174.219 175.510 -0.086 0.000 1.204 157 N CA -0.668 52.320 53.050 -0.102 0.000 0.974 157 N CB 0.897 39.371 38.487 -0.021 0.000 1.204 157 N HN 0.626 nan 8.380 nan 0.000 0.543 158 L N 1.989 123.198 121.223 -0.022 0.000 2.343 158 L HA 0.442 4.782 4.340 0.000 0.000 0.278 158 L C -1.411 175.475 176.870 0.028 0.000 0.996 158 L CA -0.776 54.058 54.840 -0.010 0.000 0.831 158 L CB 0.991 43.038 42.059 -0.019 0.000 1.232 158 L HN 0.253 nan 8.230 nan 0.000 0.413 159 L N 2.856 124.106 121.223 0.046 0.000 2.296 159 L HA 0.694 5.034 4.340 0.000 0.000 0.286 159 L C 0.792 177.694 176.870 0.054 0.000 1.023 159 L CA 0.146 55.051 54.840 0.109 0.000 0.812 159 L CB 1.416 43.581 42.059 0.176 0.000 1.223 159 L HN 0.801 nan 8.230 nan 0.000 0.421 160 G N 2.494 111.249 108.800 -0.075 0.000 2.192 160 G HA2 -0.098 3.862 3.960 0.000 0.000 0.193 160 G HA3 -0.098 3.862 3.960 0.000 0.000 0.193 160 G C 0.334 175.240 174.900 0.010 0.000 0.999 160 G CA -0.174 44.905 45.100 -0.035 0.000 0.659 160 G HN 0.944 nan 8.290 nan 0.000 0.503 161 A N 0.943 123.755 122.820 -0.013 0.000 2.451 161 A HA 0.733 5.053 4.320 0.000 0.000 0.266 161 A C 0.867 178.487 177.584 0.060 0.000 1.119 161 A CA 1.469 53.531 52.037 0.040 0.000 0.786 161 A CB 0.178 19.211 19.000 0.055 0.000 1.061 161 A HN 1.762 nan 8.150 nan 0.000 0.503 162 T N -1.190 113.512 114.554 0.247 0.000 2.645 162 T HA 0.722 5.072 4.350 0.000 0.000 0.273 162 T C 1.143 175.858 174.700 0.024 0.000 0.960 162 T CA 0.042 62.166 62.100 0.041 0.000 1.051 162 T CB 1.014 69.873 68.868 -0.016 0.000 1.366 162 T HN 1.037 nan 8.240 nan 0.000 0.536 163 A N 0.212 123.051 122.820 0.032 0.000 1.826 163 A HA 0.340 4.660 4.320 0.000 0.000 0.214 163 A C 1.730 179.316 177.584 0.003 0.000 1.212 163 A CA 0.768 52.861 52.037 0.093 0.000 0.605 163 A CB -1.218 17.956 19.000 0.290 0.000 0.861 163 A HN 0.694 nan 8.150 nan 0.000 0.447 164 L N 1.134 122.319 121.223 -0.063 0.000 2.955 164 L HA 0.289 4.629 4.340 0.000 0.000 0.238 164 L C 0.771 177.527 176.870 -0.190 0.000 1.359 164 L CA -0.463 54.292 54.840 -0.141 0.000 1.214 164 L CB -0.360 41.542 42.059 -0.261 0.000 1.600 164 L HN 0.376 nan 8.230 nan 0.000 0.442 165 G N -0.750 107.789 108.800 -0.436 0.000 2.356 165 G HA2 0.246 4.206 3.960 0.000 0.000 0.298 165 G HA3 0.246 4.206 3.960 0.000 0.000 0.298 165 G C -0.874 173.709 174.900 -0.529 0.000 1.145 165 G CA -0.451 43.984 45.100 -1.109 0.000 0.850 165 G HN 0.072 nan 8.290 nan 0.000 0.487 166 F N 3.839 123.596 119.950 -0.321 0.000 2.494 166 F HA 0.261 4.788 4.527 0.000 0.000 0.369 166 F C 1.348 177.204 175.800 0.094 0.000 1.098 166 F CA -0.498 57.456 58.000 -0.077 0.000 1.154 166 F CB 0.343 39.277 39.000 -0.109 0.000 1.103 166 F HN 0.538 nan 8.300 nan 0.000 0.549 167 R N 3.399 123.637 120.500 -0.436 0.000 3.758 167 R HA -0.294 4.046 4.340 0.000 0.000 0.299 167 R C 0.900 177.222 176.300 0.037 0.000 1.182 167 R CA 1.137 57.031 56.100 -0.343 0.000 0.809 167 R CB -2.870 27.155 30.300 -0.458 0.000 1.249 167 R HN 0.789 nan 8.270 nan 0.000 0.497 168 H N 0.538 119.551 119.070 -0.094 0.000 2.319 168 H HA -0.060 4.496 4.556 0.000 0.000 0.299 168 H C 2.164 177.501 175.328 0.016 0.000 1.092 168 H CA 1.984 58.038 56.048 0.009 0.000 1.302 168 H CB -0.085 29.635 29.762 -0.070 0.000 1.373 168 H HN 0.415 nan 8.280 nan 0.000 0.497 169 R N 0.572 121.132 120.500 0.099 0.000 2.115 169 R HA -0.179 4.161 4.340 0.000 0.000 0.239 169 R C 1.149 177.478 176.300 0.049 0.000 1.133 169 R CA 2.387 58.524 56.100 0.061 0.000 0.935 169 R CB -0.122 30.191 30.300 0.021 0.000 0.853 169 R HN 0.307 nan 8.270 nan 0.000 0.433 170 D N -0.123 120.262 120.400 -0.026 0.000 2.249 170 D HA -0.063 4.577 4.640 0.000 0.000 0.205 170 D C 1.411 177.675 176.300 -0.060 0.000 0.962 170 D CA 0.696 54.672 54.000 -0.040 0.000 0.860 170 D CB -0.280 40.324 40.800 -0.327 0.000 0.955 170 D HN 0.267 nan 8.370 nan 0.000 0.505 171 D N 0.249 120.621 120.400 -0.045 0.000 2.097 171 D HA -0.100 4.540 4.640 0.000 0.000 0.195 171 D C 2.233 178.519 176.300 -0.023 0.000 0.989 171 D CA 0.464 54.443 54.000 -0.035 0.000 0.827 171 D CB -0.131 40.701 40.800 0.052 0.000 0.966 171 D HN 0.015 nan 8.370 nan 0.000 0.456 172 V N 1.160 121.087 119.914 0.023 0.000 2.343 172 V HA -0.244 3.876 4.120 0.000 0.000 0.247 172 V C 2.456 178.571 176.094 0.035 0.000 1.051 172 V CA 1.778 64.090 62.300 0.020 0.000 1.036 172 V CB -0.725 31.124 31.823 0.043 0.000 0.654 172 V HN 0.190 nan 8.190 nan 0.000 0.451 173 A N -0.136 122.731 122.820 0.079 0.000 1.883 173 A HA -0.285 4.035 4.320 0.000 0.000 0.217 173 A C 2.199 179.851 177.584 0.114 0.000 1.186 173 A CA 2.230 54.335 52.037 0.113 0.000 0.624 173 A CB -0.537 18.593 19.000 0.216 0.000 0.822 173 A HN 0.566 nan 8.150 nan 0.000 0.444 174 E N -0.448 119.832 120.200 0.134 0.000 2.106 174 E HA -0.090 4.260 4.350 0.000 0.000 0.192 174 E C 1.816 178.424 176.600 0.014 0.000 0.984 174 E CA 1.350 57.811 56.400 0.103 0.000 0.806 174 E CB -0.241 29.488 29.700 0.049 0.000 0.750 174 E HN 0.241 nan 8.360 nan 0.000 0.458 175 V N 0.146 120.043 119.914 -0.029 0.000 2.379 175 V HA -0.242 3.878 4.120 0.000 0.000 0.245 175 V C 2.223 178.325 176.094 0.014 0.000 1.044 175 V CA 2.062 64.331 62.300 -0.052 0.000 1.036 175 V CB -0.804 30.939 31.823 -0.133 0.000 0.664 175 V HN 0.369 nan 8.190 nan 0.000 0.453 176 T N 1.093 115.657 114.554 0.016 0.000 2.597 176 T HA -0.326 4.024 4.350 0.000 0.000 0.267 176 T C 1.836 176.558 174.700 0.035 0.000 1.053 176 T CA 2.417 64.533 62.100 0.026 0.000 1.165 176 T CB -0.384 68.496 68.868 0.020 0.000 0.863 176 T HN 0.739 nan 8.240 nan 0.000 0.427 177 K N 1.815 122.237 120.400 0.036 0.000 2.148 177 K HA -0.054 4.266 4.320 0.000 0.000 0.204 177 K C 2.317 178.947 176.600 0.050 0.000 1.050 177 K CA 1.494 57.804 56.287 0.039 0.000 0.942 177 K CB -0.571 31.951 32.500 0.036 0.000 0.724 177 K HN 0.444 nan 8.250 nan 0.000 0.446 178 L N -0.596 120.655 121.223 0.047 0.000 2.240 178 L HA 0.119 4.459 4.340 0.000 0.000 0.211 178 L C 1.962 178.878 176.870 0.077 0.000 1.106 178 L CA 1.067 55.938 54.840 0.051 0.000 0.793 178 L CB -0.508 41.537 42.059 -0.024 0.000 0.927 178 L HN 0.053 nan 8.230 nan 0.000 0.446 179 L N 0.306 121.586 121.223 0.094 0.000 2.156 179 L HA -0.003 4.337 4.340 0.000 0.000 0.208 179 L C 2.761 179.668 176.870 0.063 0.000 1.095 179 L CA 1.015 55.915 54.840 0.100 0.000 0.770 179 L CB -0.583 41.547 42.059 0.120 0.000 0.914 179 L HN 0.459 nan 8.230 nan 0.000 0.439 180 A N -1.010 121.839 122.820 0.049 0.000 2.119 180 A HA -0.083 4.237 4.320 0.000 0.000 0.216 180 A C 2.137 179.741 177.584 0.034 0.000 1.152 180 A CA 1.400 53.457 52.037 0.034 0.000 0.708 180 A CB -0.538 18.478 19.000 0.026 0.000 0.805 180 A HN 0.363 nan 8.150 nan 0.000 0.460 181 T N -0.427 114.154 114.554 0.045 0.000 3.072 181 T HA 0.073 4.423 4.350 0.000 0.000 0.266 181 T C 1.243 175.966 174.700 0.039 0.000 1.127 181 T CA 0.911 63.040 62.100 0.047 0.000 1.107 181 T CB -0.202 68.708 68.868 0.071 0.000 0.910 181 T HN 0.411 nan 8.240 nan 0.000 0.513 182 M N 0.763 120.384 119.600 0.034 0.000 2.475 182 M HA 0.310 4.790 4.480 0.000 0.000 0.283 182 M C 1.232 177.540 176.300 0.014 0.000 1.165 182 M CA -0.242 55.070 55.300 0.019 0.000 0.976 182 M CB 0.443 33.049 32.600 0.010 0.000 1.428 182 M HN 0.347 nan 8.290 nan 0.000 0.495 183 G N 2.118 110.928 108.800 0.016 0.000 2.341 183 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 183 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 183 G C -0.172 174.733 174.900 0.008 0.000 1.021 183 G CA 0.206 45.312 45.100 0.010 0.000 0.905 183 G HN 0.541 nan 8.290 nan 0.000 0.508 184 I N -0.221 120.363 120.570 0.023 0.000 2.330 184 I HA 0.372 4.542 4.170 0.000 0.000 0.289 184 I C 0.371 176.497 176.117 0.015 0.000 1.001 184 I CA -0.950 60.368 61.300 0.030 0.000 1.193 184 I CB 1.523 39.580 38.000 0.095 0.000 1.345 184 I HN -0.050 nan 8.210 nan 0.000 0.461 185 K N 4.777 125.170 120.400 -0.011 0.000 2.118 185 K HA 0.429 4.749 4.320 0.000 0.000 0.264 185 K C -0.776 175.804 176.600 -0.033 0.000 1.000 185 K CA -0.394 55.884 56.287 -0.015 0.000 0.929 185 K CB 1.575 34.065 32.500 -0.017 0.000 1.021 185 K HN 0.330 nan 8.250 nan 0.000 0.463 186 V N 4.825 124.724 119.914 -0.025 0.000 2.498 186 V HA 0.168 4.288 4.120 0.000 0.000 0.279 186 V C 0.728 176.804 176.094 -0.031 0.000 1.048 186 V CA -0.024 62.253 62.300 -0.039 0.000 0.967 186 V CB 0.962 32.771 31.823 -0.024 0.000 0.988 186 V HN 0.938 nan 8.190 nan 0.000 0.473 187 N N 3.790 122.465 118.700 -0.041 0.000 2.158 187 N HA -0.012 4.728 4.740 0.000 0.000 0.190 187 N C 0.364 175.872 175.510 -0.003 0.000 1.060 187 N CA 1.463 54.503 53.050 -0.017 0.000 0.872 187 N CB 0.530 39.008 38.487 -0.015 0.000 1.055 187 N HN 0.629 nan 8.380 nan 0.000 0.452 188 V N 0.312 120.228 119.914 0.003 0.000 2.628 188 V HA 0.483 4.603 4.120 0.000 0.000 0.306 188 V C -0.742 175.363 176.094 0.020 0.000 1.045 188 V CA -0.927 61.384 62.300 0.019 0.000 0.905 188 V CB 1.264 33.109 31.823 0.037 0.000 0.997 188 V HN 0.498 nan 8.190 nan 0.000 0.436 189 C N 6.547 125.859 119.300 0.020 0.000 2.281 189 C HA 0.963 5.423 4.460 0.000 0.000 0.325 189 C C 0.249 175.249 174.990 0.018 0.000 1.282 189 C CA 0.505 59.533 59.018 0.016 0.000 1.640 189 C CB -0.361 27.383 27.740 0.007 0.000 2.288 189 C HN 1.687 nan 8.230 nan 0.000 0.507 190 A N 6.746 129.571 122.820 0.009 0.000 2.549 190 A HA 0.820 5.140 4.320 0.000 0.000 0.297 190 A C -2.485 174.858 177.584 -0.401 0.000 1.061 190 A CA -0.984 51.026 52.037 -0.045 0.000 0.690 190 A CB 1.365 20.485 19.000 0.201 0.000 1.287 190 A HN 0.498 nan 8.150 nan 0.000 0.402 191 P HA -0.007 nan 4.420 nan 0.000 0.221 191 P C 0.564 177.793 177.300 -0.117 0.000 1.150 191 P CA 0.319 63.228 63.100 -0.318 0.000 0.800 191 P CB -0.011 31.476 31.700 -0.355 0.000 0.787 192 L N 0.391 121.555 121.223 -0.099 0.000 2.615 192 L HA 0.246 4.586 4.340 0.000 0.000 0.271 192 L C 1.441 178.307 176.870 -0.007 0.000 1.183 192 L CA 1.478 56.303 54.840 -0.026 0.000 0.933 192 L CB -1.098 40.972 42.059 0.020 0.000 1.199 192 L HN 0.393 nan 8.230 nan 0.000 0.487 193 G N 2.834 111.632 108.800 -0.004 0.000 2.268 193 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 193 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 193 G C 0.516 175.419 174.900 0.005 0.000 1.010 193 G CA 0.197 45.300 45.100 0.004 0.000 0.618 193 G HN 1.208 nan 8.290 nan 0.000 0.516 194 A N 0.427 123.252 122.820 0.009 0.000 2.407 194 A HA 0.725 5.045 4.320 0.000 0.000 0.248 194 A C 0.881 178.476 177.584 0.018 0.000 1.082 194 A CA 1.177 53.228 52.037 0.024 0.000 0.785 194 A CB 0.468 19.500 19.000 0.053 0.000 1.020 194 A HN 1.998 nan 8.150 nan 0.000 0.489 195 S N 1.312 117.025 115.700 0.021 0.000 2.718 195 S HA 0.632 5.102 4.470 0.000 0.000 0.300 195 S C -2.252 172.363 174.600 0.025 0.000 1.117 195 S CA -1.299 56.909 58.200 0.014 0.000 1.002 195 S CB 1.306 64.510 63.200 0.007 0.000 1.092 195 S HN 0.338 nan 8.310 nan 0.000 0.542 196 P HA -0.073 nan 4.420 nan 0.000 0.216 196 P C 0.482 177.794 177.300 0.020 0.000 1.150 196 P CA 1.239 64.352 63.100 0.020 0.000 0.843 196 P CB -0.098 31.609 31.700 0.012 0.000 0.787 197 D N -1.106 119.304 120.400 0.017 0.000 2.310 197 D HA -0.116 4.524 4.640 0.000 0.000 0.212 197 D C 1.346 177.658 176.300 0.021 0.000 0.965 197 D CA 0.914 54.924 54.000 0.017 0.000 0.879 197 D CB -0.505 40.303 40.800 0.014 0.000 0.921 197 D HN 0.213 nan 8.370 nan 0.000 0.510 198 D N -0.136 120.280 120.400 0.026 0.000 2.213 198 D HA 0.007 4.647 4.640 0.000 0.000 0.205 198 D C 2.310 178.634 176.300 0.041 0.000 0.961 198 D CA 0.132 54.151 54.000 0.032 0.000 0.853 198 D CB 0.059 40.880 40.800 0.036 0.000 0.967 198 D HN 0.246 nan 8.370 nan 0.000 0.496 199 L N 0.634 121.884 121.223 0.044 0.000 2.191 199 L HA -0.095 4.245 4.340 0.000 0.000 0.212 199 L C 2.388 179.271 176.870 0.021 0.000 1.103 199 L CA 0.924 55.788 54.840 0.041 0.000 0.769 199 L CB -0.242 41.837 42.059 0.034 0.000 0.908 199 L HN -0.060 nan 8.230 nan 0.000 0.438 200 R N 0.236 120.748 120.500 0.019 0.000 2.148 200 R HA -0.089 4.251 4.340 0.000 0.000 0.223 200 R C 1.620 177.932 176.300 0.021 0.000 1.088 200 R CA 0.750 56.860 56.100 0.017 0.000 0.985 200 R CB -0.096 30.213 30.300 0.015 0.000 0.880 200 R HN 0.296 nan 8.270 nan 0.000 0.451 201 K N 0.660 121.075 120.400 0.024 0.000 2.437 201 K HA 0.136 4.456 4.320 0.000 0.000 0.198 201 K C 1.419 178.037 176.600 0.030 0.000 1.024 201 K CA -0.088 56.214 56.287 0.026 0.000 1.148 201 K CB 0.326 32.840 32.500 0.025 0.000 0.860 201 K HN 0.113 nan 8.250 nan 0.000 0.515 202 L N -0.205 121.038 121.223 0.032 0.000 2.093 202 L HA -0.111 4.229 4.340 0.000 0.000 0.208 202 L C 2.358 179.250 176.870 0.037 0.000 1.085 202 L CA 1.330 56.192 54.840 0.036 0.000 0.755 202 L CB -0.540 41.541 42.059 0.037 0.000 0.904 202 L HN 0.336 nan 8.230 nan 0.000 0.435 203 G N 0.020 108.840 108.800 0.033 0.000 2.485 203 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 203 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 203 G C 1.407 176.328 174.900 0.035 0.000 1.115 203 G CA 0.869 45.987 45.100 0.031 0.000 0.751 203 G HN 0.637 nan 8.290 nan 0.000 0.567 204 Q N -0.054 119.771 119.800 0.041 0.000 2.451 204 Q HA 0.499 4.839 4.340 0.000 0.000 0.206 204 Q C 1.223 177.282 176.000 0.099 0.000 0.947 204 Q CA 0.349 56.184 55.803 0.054 0.000 0.937 204 Q CB -0.028 28.739 28.738 0.049 0.000 1.025 204 Q HN 0.325 nan 8.270 nan 0.000 0.511 205 A N 0.868 123.744 122.820 0.093 0.000 2.366 205 A HA 0.176 4.496 4.320 0.000 0.000 0.249 205 A C -0.220 177.502 177.584 0.230 0.000 1.084 205 A CA -0.355 51.763 52.037 0.135 0.000 0.794 205 A CB 0.307 19.323 19.000 0.026 0.000 1.034 205 A HN 0.359 nan 8.150 nan 0.000 0.491 206 H N 0.054 119.171 119.070 0.079 0.000 2.403 206 H HA 0.228 4.784 4.556 0.000 0.000 0.298 206 H C 0.235 175.739 175.328 0.294 0.000 1.059 206 H CA 1.944 58.105 56.048 0.188 0.000 1.363 206 H CB -0.143 29.787 29.762 0.279 0.000 1.410 206 H HN 0.667 nan 8.280 nan 0.000 0.528 207 F N -2.394 117.663 119.950 0.179 0.000 2.923 207 F HA 0.545 5.072 4.527 0.000 0.000 0.323 207 F C -1.528 174.355 175.800 0.138 0.000 1.189 207 F CA -1.452 56.628 58.000 0.134 0.000 0.930 207 F CB 1.401 40.463 39.000 0.105 0.000 1.414 207 F HN -0.339 nan 8.300 nan 0.000 0.496 208 N N 0.610 119.385 118.700 0.124 0.000 2.258 208 N HA 0.462 5.202 4.740 0.000 0.000 0.299 208 N C -1.630 173.989 175.510 0.182 0.000 1.047 208 N CA -0.566 52.496 53.050 0.020 0.000 0.814 208 N CB 2.775 41.351 38.487 0.147 0.000 1.413 208 N HN 0.527 nan 8.380 nan 0.000 0.478 209 V N 2.368 122.320 119.914 0.064 0.000 2.389 209 V HA 0.175 4.295 4.120 0.000 0.000 0.264 209 V C 0.700 176.866 176.094 0.119 0.000 1.049 209 V CA -0.549 61.876 62.300 0.208 0.000 0.932 209 V CB 0.759 32.689 31.823 0.179 0.000 1.011 209 V HN 0.471 nan 8.190 nan 0.000 0.475 210 L N 6.498 127.824 121.223 0.172 0.000 2.334 210 L HA 0.283 4.623 4.340 0.000 0.000 0.286 210 L C 1.054 177.892 176.870 -0.053 0.000 1.108 210 L CA 0.021 54.909 54.840 0.080 0.000 0.875 210 L CB 0.906 43.056 42.059 0.152 0.000 1.246 210 L HN 0.769 nan 8.230 nan 0.000 0.439 211 M N 4.167 123.662 119.600 -0.175 0.000 2.160 211 M HA -0.064 4.416 4.480 0.000 0.000 0.264 211 M C -0.490 175.392 176.300 -0.697 0.000 1.073 211 M CA 1.643 56.632 55.300 -0.519 0.000 1.142 211 M CB 0.154 32.382 32.600 -0.619 0.000 1.358 211 M HN 0.424 nan 8.290 nan 0.000 0.422 212 Y N -1.587 118.666 120.300 -0.078 0.000 2.402 212 Y HA 0.296 4.846 4.550 0.000 0.000 0.325 212 Y C -2.031 173.877 175.900 0.012 0.000 1.009 212 Y CA -2.283 55.798 58.100 -0.031 0.000 1.278 212 Y CB 0.306 38.759 38.460 -0.012 0.000 1.105 212 Y HN -0.031 nan 8.280 nan 0.000 0.476 213 P HA -0.244 nan 4.420 nan 0.000 0.216 213 P C 1.272 178.646 177.300 0.123 0.000 1.154 213 P CA 1.903 65.065 63.100 0.103 0.000 0.865 213 P CB 0.426 32.179 31.700 0.088 0.000 0.789 214 E N -0.765 119.527 120.200 0.153 0.000 2.204 214 E HA -0.141 4.209 4.350 0.000 0.000 0.195 214 E C 1.380 178.060 176.600 0.134 0.000 0.990 214 E CA 2.030 58.513 56.400 0.137 0.000 0.821 214 E CB -1.611 28.169 29.700 0.133 0.000 0.750 214 E HN 0.392 nan 8.360 nan 0.000 0.477 215 T N -4.105 110.539 114.554 0.149 0.000 3.040 215 T HA 0.410 4.760 4.350 0.000 0.000 0.266 215 T C 1.476 176.260 174.700 0.140 0.000 1.005 215 T CA 0.187 62.357 62.100 0.117 0.000 0.906 215 T CB 0.622 69.540 68.868 0.082 0.000 1.082 215 T HN 0.199 nan 8.240 nan 0.000 0.531 216 G N 0.603 109.492 108.800 0.149 0.000 2.945 216 G HA2 0.216 4.176 3.960 0.000 0.000 0.225 216 G HA3 0.216 4.176 3.960 0.000 0.000 0.225 216 G C 1.033 175.971 174.900 0.063 0.000 1.046 216 G CA 0.158 45.361 45.100 0.172 0.000 0.842 216 G HN 0.472 nan 8.290 nan 0.000 0.543 217 E N 0.991 121.201 120.200 0.016 0.000 2.047 217 E HA -0.095 4.255 4.350 0.000 0.000 0.191 217 E C 2.493 179.021 176.600 -0.119 0.000 0.987 217 E CA 1.294 57.636 56.400 -0.097 0.000 0.799 217 E CB 0.069 29.763 29.700 -0.011 0.000 0.752 217 E HN 0.296 nan 8.360 nan 0.000 0.449 218 S N 0.554 116.241 115.700 -0.023 0.000 2.365 218 S HA -0.243 4.227 4.470 0.000 0.000 0.225 218 S C 2.072 176.634 174.600 -0.063 0.000 1.039 218 S CA 1.209 59.398 58.200 -0.019 0.000 1.033 218 S CB -0.400 62.799 63.200 -0.001 0.000 0.887 218 S HN 0.487 nan 8.310 nan 0.000 0.447 219 A N 1.414 124.176 122.820 -0.097 0.000 1.930 219 A HA 0.165 4.485 4.320 0.000 0.000 0.217 219 A C 2.350 179.854 177.584 -0.132 0.000 1.175 219 A CA 1.626 53.543 52.037 -0.200 0.000 0.627 219 A CB -1.014 17.709 19.000 -0.461 0.000 0.815 219 A HN 0.520 nan 8.150 nan 0.000 0.443 220 A N -0.235 122.460 122.820 -0.209 0.000 1.902 220 A HA -0.157 4.163 4.320 0.000 0.000 0.217 220 A C 2.274 179.662 177.584 -0.326 0.000 1.181 220 A CA 1.468 53.256 52.037 -0.414 0.000 0.623 220 A CB -0.444 17.960 19.000 -0.994 0.000 0.818 220 A HN 0.521 nan 8.150 nan 0.000 0.443 221 R N -1.833 118.522 120.500 -0.243 0.000 2.075 221 R HA -0.129 4.211 4.340 0.000 0.000 0.232 221 R C 2.236 178.587 176.300 0.086 0.000 1.126 221 R CA 1.584 57.713 56.100 0.048 0.000 0.963 221 R CB -0.530 29.814 30.300 0.073 0.000 0.858 221 R HN 0.823 nan 8.270 nan 0.000 0.435 222 H N 0.964 120.015 119.070 -0.032 0.000 2.321 222 H HA -0.054 4.502 4.556 0.000 0.000 0.300 222 H C 1.978 177.303 175.328 -0.006 0.000 1.087 222 H CA 1.655 57.687 56.048 -0.027 0.000 1.319 222 H CB -0.183 29.534 29.762 -0.074 0.000 1.379 222 H HN 0.044 nan 8.280 nan 0.000 0.501 223 L N 0.118 121.370 121.223 0.049 0.000 2.191 223 L HA -0.147 4.193 4.340 0.000 0.000 0.212 223 L C 2.583 179.473 176.870 0.033 0.000 1.103 223 L CA 1.501 56.358 54.840 0.027 0.000 0.769 223 L CB -0.393 41.703 42.059 0.062 0.000 0.908 223 L HN 0.507 nan 8.230 nan 0.000 0.438 224 E N 0.501 120.764 120.200 0.104 0.000 2.007 224 E HA -0.236 4.114 4.350 0.000 0.000 0.194 224 E C 2.342 178.962 176.600 0.033 0.000 0.999 224 E CA 1.374 57.859 56.400 0.142 0.000 0.811 224 E CB 0.086 29.952 29.700 0.277 0.000 0.762 224 E HN 0.421 nan 8.360 nan 0.000 0.450 225 R N 0.274 120.764 120.500 -0.016 0.000 2.073 225 R HA -0.074 4.266 4.340 0.000 0.000 0.234 225 R C 2.407 178.634 176.300 -0.122 0.000 1.134 225 R CA 1.240 57.301 56.100 -0.065 0.000 0.952 225 R CB -0.505 29.756 30.300 -0.066 0.000 0.850 225 R HN 0.129 nan 8.270 nan 0.000 0.433 226 A N 0.582 123.253 122.820 -0.249 0.000 2.014 226 A HA -0.060 4.260 4.320 0.000 0.000 0.218 226 A C 1.655 179.176 177.584 -0.104 0.000 1.163 226 A CA 0.997 52.889 52.037 -0.242 0.000 0.652 226 A CB -0.055 18.655 19.000 -0.484 0.000 0.808 226 A HN 0.512 nan 8.150 nan 0.000 0.449 227 C N -1.150 118.113 119.300 -0.062 0.000 3.512 227 C HA 0.344 4.804 4.460 0.000 0.000 0.276 227 C C 0.451 175.443 174.990 0.004 0.000 1.592 227 C CA -0.594 58.416 59.018 -0.015 0.000 1.803 227 C CB -0.413 27.333 27.740 0.010 0.000 2.996 227 C HN 0.594 nan 8.230 nan 0.000 0.590 228 K N 0.898 121.299 120.400 0.002 0.000 3.016 228 K HA -0.234 4.086 4.320 0.000 0.000 0.262 228 K C -0.431 176.196 176.600 0.044 0.000 1.043 228 K CA 0.919 57.214 56.287 0.014 0.000 0.761 228 K CB -1.508 30.990 32.500 -0.003 0.000 1.230 228 K HN 0.715 nan 8.250 nan 0.000 0.485 229 Q N 0.457 120.305 119.800 0.080 0.000 2.303 229 Q HA 0.278 4.618 4.340 0.000 0.000 0.257 229 Q C -2.318 173.792 176.000 0.184 0.000 0.941 229 Q CA -2.022 53.866 55.803 0.142 0.000 0.931 229 Q CB 1.237 30.066 28.738 0.152 0.000 1.215 229 Q HN 0.001 nan 8.270 nan 0.000 0.437 230 P HA 0.119 nan 4.420 nan 0.000 0.274 230 P C -1.132 176.331 177.300 0.273 0.000 1.256 230 P CA -0.261 62.907 63.100 0.112 0.000 0.795 230 P CB 0.427 32.142 31.700 0.025 0.000 1.038 231 F N -2.863 117.174 119.950 0.145 0.000 2.565 231 F HA 0.589 5.116 4.527 0.000 0.000 0.313 231 F C -0.211 175.688 175.800 0.164 0.000 1.091 231 F CA -1.219 56.890 58.000 0.182 0.000 0.915 231 F CB 0.168 39.250 39.000 0.137 0.000 1.208 231 F HN 0.182 nan 8.300 nan 0.000 0.453 232 T N -0.360 114.428 114.554 0.391 0.000 2.902 232 T HA 0.163 4.513 4.350 0.000 0.000 0.301 232 T C 0.497 175.359 174.700 0.271 0.000 1.012 232 T CA -0.511 61.759 62.100 0.283 0.000 1.151 232 T CB 1.055 70.186 68.868 0.438 0.000 0.946 232 T HN 0.765 nan 8.240 nan 0.000 0.542 233 K N 1.512 121.994 120.400 0.137 0.000 2.379 233 K HA 0.385 4.705 4.320 0.000 0.000 0.194 233 K C 0.208 176.881 176.600 0.123 0.000 1.031 233 K CA 0.161 56.524 56.287 0.127 0.000 1.037 233 K CB 0.129 32.649 32.500 0.034 0.000 0.824 233 K HN 0.733 nan 8.250 nan 0.000 0.516 234 I N 1.237 121.901 120.570 0.156 0.000 2.321 234 I HA 0.165 4.335 4.170 0.000 0.000 0.291 234 I C -0.590 175.570 176.117 0.072 0.000 0.998 234 I CA -1.066 60.311 61.300 0.130 0.000 1.227 234 I CB 1.813 39.907 38.000 0.157 0.000 1.368 234 I HN -0.355 nan 8.210 nan 0.000 0.466 235 V N 8.846 128.732 119.914 -0.047 0.000 2.408 235 V HA 0.181 4.301 4.120 0.000 0.000 0.267 235 V C -1.754 174.194 176.094 -0.243 0.000 1.047 235 V CA -1.288 60.886 62.300 -0.210 0.000 0.937 235 V CB 0.746 32.437 31.823 -0.220 0.000 0.999 235 V HN 0.609 nan 8.190 nan 0.000 0.472 236 P HA 0.298 nan 4.420 nan 0.000 0.230 236 P C -0.511 176.636 177.300 -0.257 0.000 1.791 236 P CA 0.200 63.088 63.100 -0.354 0.000 1.020 236 P CB -0.196 31.099 31.700 -0.676 0.000 1.977 237 I N 1.186 121.659 120.570 -0.163 0.000 2.382 237 I HA 0.649 4.819 4.170 0.000 0.000 0.285 237 I C 0.605 176.702 176.117 -0.033 0.000 1.007 237 I CA -0.105 61.134 61.300 -0.102 0.000 1.142 237 I CB 1.617 39.562 38.000 -0.092 0.000 1.289 237 I HN 0.299 nan 8.210 nan 0.000 0.453 238 G N 3.434 112.217 108.800 -0.027 0.000 2.515 238 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 238 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 238 G C 0.027 174.948 174.900 0.035 0.000 1.274 238 G CA -0.603 44.504 45.100 0.012 0.000 0.874 238 G HN 0.310 nan 8.290 nan 0.000 0.631 239 V N 1.390 121.351 119.914 0.079 0.000 2.323 239 V HA 0.102 4.222 4.120 0.000 0.000 0.244 239 V C 3.142 179.318 176.094 0.136 0.000 1.041 239 V CA 3.086 65.478 62.300 0.154 0.000 1.025 239 V CB -1.159 30.756 31.823 0.153 0.000 0.656 239 V HN 1.517 nan 8.190 nan 0.000 0.451 240 G N 0.196 109.055 108.800 0.098 0.000 2.480 240 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 240 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 240 G C 1.804 176.753 174.900 0.081 0.000 1.200 240 G CA 1.269 46.421 45.100 0.087 0.000 0.782 240 G HN 0.604 nan 8.290 nan 0.000 0.554 241 A N 0.064 122.924 122.820 0.067 0.000 1.948 241 A HA -0.080 4.240 4.320 0.000 0.000 0.220 241 A C 2.525 180.154 177.584 0.075 0.000 1.177 241 A CA 2.635 54.706 52.037 0.056 0.000 0.636 241 A CB -1.017 17.995 19.000 0.021 0.000 0.815 241 A HN 0.336 nan 8.150 nan 0.000 0.449 242 T N -0.478 114.103 114.554 0.045 0.000 2.821 242 T HA -0.109 4.241 4.350 0.000 0.000 0.267 242 T C 2.050 176.817 174.700 0.112 0.000 1.046 242 T CA 1.333 63.451 62.100 0.029 0.000 1.139 242 T CB -0.209 68.546 68.868 -0.188 0.000 0.871 242 T HN 0.508 nan 8.240 nan 0.000 0.454 243 R N 1.117 121.691 120.500 0.122 0.000 2.066 243 R HA -0.071 4.269 4.340 0.000 0.000 0.232 243 R C 2.173 178.515 176.300 0.071 0.000 1.131 243 R CA 1.492 57.662 56.100 0.118 0.000 0.955 243 R CB -0.482 29.894 30.300 0.126 0.000 0.851 243 R HN 0.355 nan 8.270 nan 0.000 0.432 244 D N 0.574 121.020 120.400 0.077 0.000 2.104 244 D HA -0.185 4.455 4.640 0.000 0.000 0.194 244 D C 1.590 177.925 176.300 0.058 0.000 0.994 244 D CA 1.035 55.068 54.000 0.055 0.000 0.830 244 D CB -0.397 40.440 40.800 0.062 0.000 0.959 244 D HN 0.083 nan 8.370 nan 0.000 0.452 245 F N 1.408 121.341 119.950 -0.029 0.000 2.069 245 F HA -0.189 4.338 4.527 0.000 0.000 0.298 245 F C 2.103 177.884 175.800 -0.033 0.000 1.113 245 F CA 1.346 59.325 58.000 -0.035 0.000 1.214 245 F CB -0.561 38.406 39.000 -0.055 0.000 0.978 245 F HN -0.096 nan 8.300 nan 0.000 0.474 246 L N 0.199 121.253 121.223 -0.281 0.000 2.012 246 L HA -0.225 4.115 4.340 0.000 0.000 0.210 246 L C 2.882 179.593 176.870 -0.265 0.000 1.073 246 L CA 1.284 55.916 54.840 -0.346 0.000 0.748 246 L CB -1.374 40.627 42.059 -0.097 0.000 0.891 246 L HN 0.317 nan 8.230 nan 0.000 0.431 247 A N 0.046 122.779 122.820 -0.145 0.000 1.873 247 A HA -0.327 3.993 4.320 0.000 0.000 0.218 247 A C 2.259 179.744 177.584 -0.164 0.000 1.193 247 A CA 2.237 54.204 52.037 -0.116 0.000 0.629 247 A CB -0.735 18.231 19.000 -0.058 0.000 0.826 247 A HN 0.522 nan 8.150 nan 0.000 0.447 248 E N -0.353 119.738 120.200 -0.182 0.000 2.070 248 E HA -0.183 4.167 4.350 0.000 0.000 0.197 248 E C 1.869 178.294 176.600 -0.292 0.000 1.004 248 E CA 1.852 58.136 56.400 -0.193 0.000 0.805 248 E CB -0.240 29.379 29.700 -0.135 0.000 0.744 248 E HN 0.311 nan 8.360 nan 0.000 0.451 249 V N 0.632 120.288 119.914 -0.430 0.000 2.332 249 V HA -0.274 3.846 4.120 0.000 0.000 0.248 249 V C 2.521 178.374 176.094 -0.401 0.000 1.055 249 V CA 1.910 63.903 62.300 -0.512 0.000 1.038 249 V CB -0.730 30.765 31.823 -0.548 0.000 0.651 249 V HN 0.359 nan 8.190 nan 0.000 0.450 250 S N 0.237 115.768 115.700 -0.282 0.000 2.356 250 S HA -0.291 4.179 4.470 0.000 0.000 0.223 250 S C 2.145 176.635 174.600 -0.183 0.000 1.032 250 S CA 2.240 60.322 58.200 -0.196 0.000 1.005 250 S CB -0.319 62.798 63.200 -0.138 0.000 0.867 250 S HN 0.745 nan 8.310 nan 0.000 0.449 251 K N 0.429 120.723 120.400 -0.177 0.000 2.148 251 K HA 0.018 4.338 4.320 0.000 0.000 0.204 251 K C 1.981 178.473 176.600 -0.180 0.000 1.050 251 K CA 1.608 57.805 56.287 -0.149 0.000 0.942 251 K CB -0.380 32.048 32.500 -0.121 0.000 0.724 251 K HN 0.484 nan 8.250 nan 0.000 0.446 252 I N 1.584 121.994 120.570 -0.267 0.000 2.315 252 I HA -0.208 3.962 4.170 0.000 0.000 0.248 252 I C 2.254 178.201 176.117 -0.284 0.000 1.117 252 I CA 1.728 62.838 61.300 -0.315 0.000 1.404 252 I CB -0.227 37.461 38.000 -0.521 0.000 1.071 252 I HN 0.507 nan 8.210 nan 0.000 0.419 253 T N -3.493 110.881 114.554 -0.301 0.000 3.023 253 T HA 0.302 4.652 4.350 0.000 0.000 0.249 253 T C 1.632 176.276 174.700 -0.092 0.000 1.050 253 T CA 0.550 62.540 62.100 -0.182 0.000 1.088 253 T CB 0.744 69.490 68.868 -0.203 0.000 0.946 253 T HN 0.430 nan 8.240 nan 0.000 0.480 254 G N 1.467 110.203 108.800 -0.107 0.000 2.176 254 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 254 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 254 G C -0.028 174.837 174.900 -0.058 0.000 0.979 254 G CA 0.148 45.206 45.100 -0.069 0.000 0.641 254 G HN 0.631 nan 8.290 nan 0.000 0.530 255 L N 2.417 123.598 121.223 -0.070 0.000 2.397 255 L HA 0.361 4.701 4.340 0.000 0.000 0.271 255 L C -1.086 175.752 176.870 -0.055 0.000 1.148 255 L CA -1.789 53.020 54.840 -0.053 0.000 0.825 255 L CB 0.579 42.608 42.059 -0.049 0.000 1.117 255 L HN 0.019 nan 8.230 nan 0.000 0.456 256 P HA 0.003 nan 4.420 nan 0.000 0.272 256 P C -0.664 176.616 177.300 -0.032 0.000 1.230 256 P CA -0.240 62.841 63.100 -0.033 0.000 0.788 256 P CB 1.223 32.911 31.700 -0.020 0.000 0.949 257 V N 3.062 122.959 119.914 -0.029 0.000 2.432 257 V HA 0.228 4.348 4.120 0.000 0.000 0.271 257 V C -0.477 175.622 176.094 0.008 0.000 1.046 257 V CA -0.183 62.105 62.300 -0.019 0.000 0.945 257 V CB 0.362 32.172 31.823 -0.021 0.000 0.992 257 V HN 0.219 nan 8.190 nan 0.000 0.471 258 V N 5.668 125.596 119.914 0.023 0.000 2.680 258 V HA 0.755 4.875 4.120 0.000 0.000 0.309 258 V C 0.114 176.262 176.094 0.090 0.000 1.052 258 V CA -0.274 62.052 62.300 0.043 0.000 0.908 258 V CB 2.138 33.980 31.823 0.032 0.000 1.001 258 V HN 1.002 nan 8.190 nan 0.000 0.431 259 T N -0.958 113.661 114.554 0.109 0.000 2.900 259 T HA 0.559 4.909 4.350 0.000 0.000 0.295 259 T C -1.253 173.518 174.700 0.118 0.000 1.044 259 T CA -0.675 61.544 62.100 0.198 0.000 0.995 259 T CB 2.260 71.295 68.868 0.278 0.000 1.072 259 T HN 0.607 nan 8.240 nan 0.000 0.473 260 D N 0.749 121.245 120.400 0.159 0.000 2.349 260 D HA 0.269 4.909 4.640 0.000 0.000 0.232 260 D C 0.276 176.554 176.300 -0.036 0.000 1.071 260 D CA -0.483 53.553 54.000 0.061 0.000 0.832 260 D CB 1.253 42.099 40.800 0.077 0.000 1.086 260 D HN 0.698 nan 8.370 nan 0.000 0.504 261 E N 1.365 121.469 120.200 -0.160 0.000 2.630 261 E HA 0.004 4.354 4.350 0.000 0.000 0.218 261 E C 1.391 177.877 176.600 -0.190 0.000 0.977 261 E CA 0.054 56.251 56.400 -0.338 0.000 1.038 261 E CB 0.545 30.010 29.700 -0.392 0.000 1.051 261 E HN 0.433 nan 8.360 nan 0.000 0.487 262 S N 0.145 115.784 115.700 -0.101 0.000 2.442 262 S HA -0.103 4.367 4.470 0.000 0.000 0.236 262 S C 1.873 176.442 174.600 -0.053 0.000 1.007 262 S CA 1.245 59.407 58.200 -0.065 0.000 0.965 262 S CB -0.060 63.118 63.200 -0.037 0.000 0.773 262 S HN 0.072 nan 8.310 nan 0.000 0.504 263 T N 0.623 115.144 114.554 -0.054 0.000 3.040 263 T HA 0.378 4.728 4.350 0.000 0.000 0.266 263 T C 0.013 174.675 174.700 -0.063 0.000 1.005 263 T CA -0.529 61.548 62.100 -0.038 0.000 0.906 263 T CB -0.296 68.568 68.868 -0.007 0.000 1.082 263 T HN 0.336 nan 8.240 nan 0.000 0.531 264 L N 2.624 123.783 121.223 -0.107 0.000 2.456 264 L HA 0.410 4.750 4.340 0.000 0.000 0.277 264 L C 0.823 177.629 176.870 -0.107 0.000 1.124 264 L CA 0.713 55.474 54.840 -0.132 0.000 0.880 264 L CB 0.228 42.103 42.059 -0.307 0.000 1.192 264 L HN -0.011 nan 8.230 nan 0.000 0.463 265 R N 2.090 122.502 120.500 -0.148 0.000 2.487 265 R HA 0.079 4.419 4.340 0.000 0.000 0.272 265 R C 1.416 177.634 176.300 -0.136 0.000 0.928 265 R CA -0.035 55.982 56.100 -0.138 0.000 1.077 265 R CB 0.214 30.230 30.300 -0.474 0.000 1.265 265 R HN 0.804 nan 8.270 nan 0.000 0.537 266 Q N 1.849 121.516 119.800 -0.221 0.000 2.050 266 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 266 Q C -1.059 174.836 176.000 -0.175 0.000 0.980 266 Q CA 1.621 57.244 55.803 -0.300 0.000 0.840 266 Q CB -0.608 28.016 28.738 -0.191 0.000 0.898 266 Q HN 0.109 nan 8.270 nan 0.000 0.424 267 P HA -0.213 nan 4.420 nan 0.000 0.215 267 P C 1.118 178.477 177.300 0.097 0.000 1.157 267 P CA 1.478 64.597 63.100 0.032 0.000 0.874 267 P CB -0.763 30.972 31.700 0.060 0.000 0.790 268 W N -1.088 120.221 121.300 0.014 0.000 2.381 268 W HA -0.126 4.534 4.660 0.000 0.000 0.301 268 W C 1.834 178.374 176.519 0.036 0.000 1.205 268 W CA 0.703 58.074 57.345 0.043 0.000 1.285 268 W CB -0.845 28.666 29.460 0.084 0.000 1.133 268 W HN 0.014 nan 8.180 nan 0.000 0.521 269 W N 0.489 121.497 121.300 -0.487 0.000 2.342 269 W HA -0.237 4.423 4.660 0.000 0.000 0.297 269 W C 2.763 178.898 176.519 -0.640 0.000 1.213 269 W CA 1.681 58.613 57.345 -0.689 0.000 1.251 269 W CB -0.909 27.980 29.460 -0.952 0.000 1.136 269 W HN -0.097 nan 8.180 nan 0.000 0.526 270 S N -0.326 115.164 115.700 -0.349 0.000 2.414 270 S HA 0.012 4.482 4.470 0.000 0.000 0.227 270 S C 1.852 176.384 174.600 -0.115 0.000 1.022 270 S CA 1.089 59.238 58.200 -0.085 0.000 0.958 270 S CB -0.214 62.994 63.200 0.013 0.000 0.797 270 S HN 0.136 nan 8.310 nan 0.000 0.493 271 A N 1.391 124.094 122.820 -0.195 0.000 1.929 271 A HA 0.151 4.471 4.320 0.000 0.000 0.216 271 A C 1.372 178.719 177.584 -0.395 0.000 1.176 271 A CA 0.913 52.837 52.037 -0.189 0.000 0.628 271 A CB -1.009 17.972 19.000 -0.032 0.000 0.816 271 A HN 0.705 nan 8.150 nan 0.000 0.444 272 S N -0.462 114.750 115.700 -0.814 0.000 2.558 272 S HA 0.134 4.604 4.470 0.000 0.000 0.287 272 S C 1.061 175.426 174.600 -0.392 0.000 1.321 272 S CA 0.002 57.646 58.200 -0.928 0.000 1.048 272 S CB 0.909 63.411 63.200 -1.163 0.000 0.844 272 S HN 0.356 nan 8.310 nan 0.000 0.512 273 V N 1.757 121.512 119.914 -0.264 0.000 2.527 273 V HA -0.201 3.919 4.120 0.000 0.000 0.255 273 V C 2.374 178.440 176.094 -0.047 0.000 1.081 273 V CA 2.369 64.607 62.300 -0.104 0.000 1.092 273 V CB -0.860 30.928 31.823 -0.059 0.000 0.673 273 V HN 0.967 nan 8.190 nan 0.000 0.470 274 D N -0.549 119.800 120.400 -0.086 0.000 2.263 274 D HA -0.096 4.544 4.640 0.000 0.000 0.208 274 D C 2.155 178.573 176.300 0.196 0.000 0.971 274 D CA 1.295 55.303 54.000 0.014 0.000 0.867 274 D CB 0.165 40.929 40.800 -0.059 0.000 0.929 274 D HN 0.450 nan 8.370 nan 0.000 0.492 275 S N -1.043 114.731 115.700 0.124 0.000 2.548 275 S HA -0.060 4.410 4.470 0.000 0.000 0.215 275 S C 1.914 176.564 174.600 0.082 0.000 0.976 275 S CA 0.585 58.871 58.200 0.143 0.000 0.908 275 S CB 0.368 63.624 63.200 0.095 0.000 0.781 275 S HN 0.428 nan 8.310 nan 0.000 0.519 276 T N 0.429 115.069 114.554 0.143 0.000 2.929 276 T HA -0.176 4.174 4.350 0.000 0.000 0.271 276 T C 1.668 176.449 174.700 0.134 0.000 1.085 276 T CA 0.979 63.138 62.100 0.098 0.000 1.125 276 T CB -0.751 68.163 68.868 0.077 0.000 0.874 276 T HN 0.703 nan 8.240 nan 0.000 0.494 277 Y N 0.475 120.803 120.300 0.048 0.000 2.561 277 Y HA 0.379 4.929 4.550 0.000 0.000 0.291 277 Y C 1.872 177.832 175.900 0.100 0.000 1.141 277 Y CA -0.252 57.883 58.100 0.059 0.000 1.303 277 Y CB -0.607 37.882 38.460 0.048 0.000 1.015 277 Y HN 0.140 nan 8.280 nan 0.000 0.547 278 L N 0.586 121.492 121.223 -0.529 0.000 2.201 278 L HA -0.061 4.279 4.340 0.000 0.000 0.212 278 L C 0.760 177.653 176.870 0.039 0.000 1.105 278 L CA 0.611 55.293 54.840 -0.264 0.000 0.775 278 L CB -0.838 41.044 42.059 -0.295 0.000 0.913 278 L HN 0.152 nan 8.230 nan 0.000 0.440 279 T N 0.988 115.543 114.554 0.002 0.000 2.778 279 T HA 0.204 4.554 4.350 0.000 0.000 0.282 279 T C 1.205 175.955 174.700 0.085 0.000 0.983 279 T CA 0.821 62.949 62.100 0.047 0.000 1.193 279 T CB 0.454 69.344 68.868 0.035 0.000 0.938 279 T HN 0.607 nan 8.240 nan 0.000 0.523 280 G N 2.954 111.823 108.800 0.115 0.000 2.179 280 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 280 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 280 G C 0.240 175.191 174.900 0.086 0.000 0.977 280 G CA -0.265 44.892 45.100 0.096 0.000 0.641 280 G HN 0.638 nan 8.290 nan 0.000 0.533 281 K N 0.874 121.346 120.400 0.121 0.000 2.451 281 K HA 0.198 4.518 4.320 0.000 0.000 0.280 281 K C 0.762 177.301 176.600 -0.102 0.000 1.020 281 K CA -0.043 56.235 56.287 -0.014 0.000 1.008 281 K CB 0.489 32.937 32.500 -0.087 0.000 0.917 281 K HN 0.383 nan 8.250 nan 0.000 0.478 282 R N 1.533 121.957 120.500 -0.126 0.000 2.248 282 R HA 0.181 4.521 4.340 0.000 0.000 0.328 282 R C -0.126 176.061 176.300 -0.189 0.000 1.067 282 R CA -0.359 55.674 56.100 -0.111 0.000 0.924 282 R CB 0.962 31.226 30.300 -0.062 0.000 1.013 282 R HN 0.249 nan 8.270 nan 0.000 0.454 283 V N 5.390 125.188 119.914 -0.193 0.000 2.513 283 V HA 0.462 4.582 4.120 0.000 0.000 0.299 283 V C -1.231 174.799 176.094 -0.107 0.000 1.035 283 V CA -0.792 61.364 62.300 -0.240 0.000 0.889 283 V CB 1.327 32.935 31.823 -0.358 0.000 0.988 283 V HN 0.653 nan 8.190 nan 0.000 0.440 284 F N 7.242 127.069 119.950 -0.205 0.000 2.444 284 F HA 0.697 5.224 4.527 0.000 0.000 0.342 284 F C -0.304 175.411 175.800 -0.141 0.000 1.121 284 F CA -0.664 57.248 58.000 -0.148 0.000 0.997 284 F CB 1.189 40.114 39.000 -0.125 0.000 1.130 284 F HN 0.393 nan 8.300 nan 0.000 0.454 285 I N 7.595 127.877 120.570 -0.480 0.000 2.389 285 I HA 0.378 4.548 4.170 0.000 0.000 0.288 285 I C -1.229 174.803 176.117 -0.141 0.000 0.999 285 I CA -0.661 60.487 61.300 -0.252 0.000 1.129 285 I CB 1.632 39.457 38.000 -0.292 0.000 1.288 285 I HN 0.547 nan 8.210 nan 0.000 0.444 286 F N 4.286 124.180 119.950 -0.094 0.000 2.613 286 F HA 0.880 5.407 4.527 0.000 0.000 0.314 286 F C 0.255 176.049 175.800 -0.011 0.000 1.075 286 F CA 0.127 58.116 58.000 -0.017 0.000 0.945 286 F CB 2.340 41.459 39.000 0.198 0.000 1.310 286 F HN 0.603 nan 8.300 nan 0.000 0.467 287 G N 2.503 110.843 108.800 -0.766 0.000 2.356 287 G HA2 0.192 4.152 3.960 0.000 0.000 0.266 287 G HA3 0.192 4.152 3.960 0.000 0.000 0.266 287 G C -2.049 172.351 174.900 -0.835 0.000 1.312 287 G CA -0.396 44.443 45.100 -0.435 0.000 0.922 287 G HN 0.825 nan 8.290 nan 0.000 0.480 288 D N 0.550 120.563 120.400 -0.646 0.000 2.329 288 D HA 0.480 5.120 4.640 0.000 0.000 0.246 288 D C 1.691 177.789 176.300 -0.336 0.000 1.111 288 D CA 0.741 54.303 54.000 -0.729 0.000 0.941 288 D CB 0.835 41.372 40.800 -0.439 0.000 1.169 288 D HN 0.983 nan 8.370 nan 0.000 0.441 289 G N 0.999 109.626 108.800 -0.287 0.000 2.599 289 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 289 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 289 G C 1.404 176.271 174.900 -0.055 0.000 1.193 289 G CA 1.785 46.795 45.100 -0.150 0.000 0.778 289 G HN 0.610 nan 8.290 nan 0.000 0.589 290 T N 0.413 114.976 114.554 0.014 0.000 2.607 290 T HA -0.143 4.207 4.350 0.000 0.000 0.267 290 T C 2.145 176.821 174.700 -0.039 0.000 1.049 290 T CA 1.937 64.039 62.100 0.002 0.000 1.162 290 T CB -0.381 68.504 68.868 0.028 0.000 0.863 290 T HN 0.527 nan 8.240 nan 0.000 0.424 291 H N 0.014 119.088 119.070 0.007 0.000 2.423 291 H HA 0.075 4.631 4.556 0.000 0.000 0.297 291 H C 2.217 177.542 175.328 -0.005 0.000 1.075 291 H CA 0.823 56.891 56.048 0.033 0.000 1.342 291 H CB -0.565 29.216 29.762 0.033 0.000 1.395 291 H HN 0.156 nan 8.280 nan 0.000 0.530 292 V N 0.661 120.589 119.914 0.024 0.000 2.270 292 V HA -0.216 3.904 4.120 0.000 0.000 0.245 292 V C 2.346 178.420 176.094 -0.033 0.000 1.043 292 V CA 1.774 64.039 62.300 -0.058 0.000 1.014 292 V CB -0.552 31.178 31.823 -0.155 0.000 0.645 292 V HN 0.361 nan 8.190 nan 0.000 0.447 293 I N 0.732 121.292 120.570 -0.017 0.000 2.151 293 I HA -0.319 3.851 4.170 0.000 0.000 0.243 293 I C 2.671 178.822 176.117 0.056 0.000 1.080 293 I CA 1.820 63.135 61.300 0.026 0.000 1.339 293 I CB -0.641 37.375 38.000 0.027 0.000 1.039 293 I HN 0.319 nan 8.210 nan 0.000 0.409 294 A N 0.600 123.446 122.820 0.043 0.000 1.898 294 A HA -0.094 4.226 4.320 0.000 0.000 0.216 294 A C 2.568 180.247 177.584 0.158 0.000 1.181 294 A CA 1.682 53.763 52.037 0.072 0.000 0.620 294 A CB -0.846 18.163 19.000 0.015 0.000 0.819 294 A HN 0.429 nan 8.150 nan 0.000 0.442 295 A N 0.014 122.946 122.820 0.185 0.000 1.908 295 A HA 0.106 4.426 4.320 0.000 0.000 0.218 295 A C 2.496 180.182 177.584 0.171 0.000 1.181 295 A CA 2.223 54.433 52.037 0.288 0.000 0.627 295 A CB -1.045 18.014 19.000 0.097 0.000 0.818 295 A HN 1.102 nan 8.150 nan 0.000 0.445 296 A N -0.553 122.275 122.820 0.013 0.000 1.972 296 A HA -0.159 4.161 4.320 0.000 0.000 0.219 296 A C 2.239 179.847 177.584 0.039 0.000 1.169 296 A CA 1.741 53.691 52.037 -0.145 0.000 0.635 296 A CB -0.458 18.301 19.000 -0.402 0.000 0.810 296 A HN 0.585 nan 8.150 nan 0.000 0.446 297 R N -0.337 120.281 120.500 0.198 0.000 2.062 297 R HA -0.025 4.315 4.340 0.000 0.000 0.229 297 R C 1.934 178.362 176.300 0.213 0.000 1.128 297 R CA 1.548 57.805 56.100 0.261 0.000 0.960 297 R CB -0.379 30.043 30.300 0.203 0.000 0.855 297 R HN 0.507 nan 8.270 nan 0.000 0.432 298 I N 1.114 121.821 120.570 0.228 0.000 2.163 298 I HA -0.286 3.884 4.170 0.000 0.000 0.243 298 I C 2.637 178.912 176.117 0.263 0.000 1.085 298 I CA 1.438 62.879 61.300 0.236 0.000 1.347 298 I CB -0.458 37.708 38.000 0.276 0.000 1.044 298 I HN 0.308 nan 8.210 nan 0.000 0.408 299 A N 0.724 123.756 122.820 0.354 0.000 1.873 299 A HA -0.266 4.054 4.320 0.000 0.000 0.218 299 A C 2.493 180.175 177.584 0.164 0.000 1.193 299 A CA 2.554 54.775 52.037 0.305 0.000 0.629 299 A CB -1.085 18.069 19.000 0.257 0.000 0.826 299 A HN 0.464 nan 8.150 nan 0.000 0.447 300 A N -1.027 121.896 122.820 0.171 0.000 1.843 300 A HA -0.020 4.300 4.320 0.000 0.000 0.213 300 A C 2.035 179.699 177.584 0.133 0.000 1.202 300 A CA 1.530 53.677 52.037 0.183 0.000 0.607 300 A CB -0.240 18.959 19.000 0.333 0.000 0.847 300 A HN 0.375 nan 8.150 nan 0.000 0.445 301 K N -0.311 120.174 120.400 0.141 0.000 2.356 301 K HA 0.105 4.426 4.320 0.000 0.000 0.195 301 K C 1.082 177.723 176.600 0.067 0.000 1.037 301 K CA 0.805 57.151 56.287 0.098 0.000 1.014 301 K CB 0.322 32.882 32.500 0.101 0.000 0.815 301 K HN 0.650 nan 8.250 nan 0.000 0.507 302 E N -0.000 120.238 120.200 0.064 0.000 2.391 302 E HA 0.037 4.387 4.350 0.000 0.000 0.206 302 E C 1.459 178.064 176.600 0.008 0.000 0.851 302 E CA 0.157 56.585 56.400 0.046 0.000 1.059 302 E CB 0.782 30.522 29.700 0.066 0.000 1.065 302 E HN -0.096 nan 8.360 nan 0.000 0.512 303 V N -0.442 119.430 119.914 -0.071 0.000 3.523 303 V HA 0.219 4.339 4.120 0.000 0.000 0.255 303 V C 1.287 177.168 176.094 -0.355 0.000 1.226 303 V CA 0.752 62.899 62.300 -0.256 0.000 1.092 303 V CB 0.791 32.294 31.823 -0.533 0.000 0.817 303 V HN 0.425 nan 8.190 nan 0.000 0.458 304 G N 0.596 109.272 108.800 -0.206 0.000 2.137 304 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 304 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 304 G C -0.121 174.776 174.900 -0.004 0.000 1.002 304 G CA -0.153 44.897 45.100 -0.083 0.000 0.702 304 G HN 0.250 nan 8.290 nan 0.000 0.515 305 F N 0.507 120.477 119.950 0.033 0.000 2.435 305 F HA 0.542 5.069 4.527 0.000 0.000 0.316 305 F C 1.061 176.866 175.800 0.008 0.000 1.220 305 F CA -1.069 56.931 58.000 0.001 0.000 1.241 305 F CB 0.598 39.589 39.000 -0.014 0.000 1.234 305 F HN 0.152 nan 8.300 nan 0.000 0.569 306 E N 0.707 121.033 120.200 0.209 0.000 2.145 306 E HA 0.412 4.762 4.350 0.000 0.000 0.270 306 E C -1.612 175.013 176.600 0.042 0.000 0.906 306 E CA -0.516 55.948 56.400 0.107 0.000 0.761 306 E CB 1.483 31.226 29.700 0.073 0.000 1.116 306 E HN 0.327 nan 8.360 nan 0.000 0.408 307 V N 5.376 125.292 119.914 0.004 0.000 2.455 307 V HA 0.055 4.175 4.120 0.000 0.000 0.273 307 V C 0.756 176.793 176.094 -0.094 0.000 1.045 307 V CA -0.073 62.156 62.300 -0.118 0.000 0.976 307 V CB 1.230 32.858 31.823 -0.325 0.000 0.993 307 V HN 0.652 nan 8.190 nan 0.000 0.475 308 V N 3.942 123.796 119.914 -0.101 0.000 3.477 308 V HA 0.589 4.709 4.120 0.000 0.000 0.297 308 V C 0.739 176.810 176.094 -0.038 0.000 1.433 308 V CA 0.983 63.262 62.300 -0.036 0.000 1.052 308 V CB 0.568 32.390 31.823 -0.001 0.000 0.895 308 V HN 0.979 nan 8.190 nan 0.000 0.438 309 G N 0.333 109.009 108.800 -0.205 0.000 2.633 309 G HA2 0.557 4.517 3.960 0.000 0.000 0.299 309 G HA3 0.557 4.517 3.960 0.000 0.000 0.299 309 G C -1.562 172.871 174.900 -0.778 0.000 1.501 309 G CA -0.397 44.453 45.100 -0.418 0.000 0.887 309 G HN 0.000 nan 8.290 nan 0.000 0.561 310 M N 1.526 120.784 119.600 -0.570 0.000 2.284 310 M HA 0.647 5.127 4.480 0.000 0.000 0.281 310 M C -0.327 175.845 176.300 -0.213 0.000 1.083 310 M CA -0.000 55.052 55.300 -0.413 0.000 0.965 310 M CB 2.119 34.550 32.600 -0.282 0.000 1.717 310 M HN 1.438 nan 8.290 nan 0.000 0.479 311 G N 1.817 110.543 108.800 -0.124 0.000 2.488 311 G HA2 0.700 4.660 3.960 0.000 0.000 0.301 311 G HA3 0.700 4.660 3.960 0.000 0.000 0.301 311 G C -1.897 172.907 174.900 -0.160 0.000 1.339 311 G CA -0.188 44.928 45.100 0.026 0.000 0.803 311 G HN 1.297 nan 8.290 nan 0.000 0.482 312 C N -2.103 117.046 119.300 -0.252 0.000 3.318 312 C HA 0.756 5.216 4.460 0.000 0.000 0.322 312 C C 0.839 175.528 174.990 -0.501 0.000 1.398 312 C CA -0.439 58.120 59.018 -0.765 0.000 1.339 312 C CB 0.368 27.765 27.740 -0.572 0.000 1.668 312 C HN 1.378 nan 8.230 nan 0.000 0.462 313 Y N 0.826 120.788 120.300 -0.564 0.000 2.503 313 Y HA 0.314 4.864 4.550 0.000 0.000 0.278 313 Y C 0.751 176.592 175.900 -0.098 0.000 1.111 313 Y CA 0.322 58.259 58.100 -0.272 0.000 1.270 313 Y CB -0.394 37.782 38.460 -0.474 0.000 1.063 313 Y HN 0.702 nan 8.280 nan 0.000 0.548 314 N N 2.189 120.777 118.700 -0.187 0.000 2.439 314 N HA 0.116 4.856 4.740 0.000 0.000 0.249 314 N C 0.306 175.805 175.510 -0.018 0.000 1.003 314 N CA -0.475 52.569 53.050 -0.010 0.000 0.942 314 N CB 1.034 39.493 38.487 -0.046 0.000 1.115 314 N HN 0.202 nan 8.380 nan 0.000 0.505 315 R N 1.910 122.434 120.500 0.039 0.000 2.185 315 R HA -0.180 4.160 4.340 0.000 0.000 0.247 315 R C 0.474 176.789 176.300 0.026 0.000 1.159 315 R CA 1.398 57.517 56.100 0.032 0.000 0.988 315 R CB -0.289 30.036 30.300 0.042 0.000 0.871 315 R HN 0.643 nan 8.270 nan 0.000 0.458 316 E N -0.377 119.845 120.200 0.037 0.000 2.338 316 E HA -0.015 4.335 4.350 0.000 0.000 0.197 316 E C 1.202 177.822 176.600 0.034 0.000 1.007 316 E CA 0.654 57.084 56.400 0.050 0.000 0.849 316 E CB 0.106 29.858 29.700 0.086 0.000 0.774 316 E HN 0.115 nan 8.360 nan 0.000 0.506 317 M N -0.771 118.830 119.600 0.002 0.000 2.484 317 M HA 0.349 4.829 4.480 0.000 0.000 0.307 317 M C 1.341 177.631 176.300 -0.016 0.000 1.149 317 M CA -0.064 55.230 55.300 -0.010 0.000 0.972 317 M CB 0.277 32.851 32.600 -0.043 0.000 1.400 317 M HN 0.116 nan 8.290 nan 0.000 0.508 318 A N 1.755 124.572 122.820 -0.005 0.000 1.908 318 A HA -0.190 4.130 4.320 0.000 0.000 0.218 318 A C 2.315 179.904 177.584 0.008 0.000 1.181 318 A CA 1.643 53.680 52.037 -0.001 0.000 0.627 318 A CB -0.311 18.696 19.000 0.011 0.000 0.818 318 A HN 0.600 nan 8.150 nan 0.000 0.445 319 R N -0.910 119.601 120.500 0.017 0.000 2.062 319 R HA -0.008 4.332 4.340 0.000 0.000 0.226 319 R C -0.897 175.416 176.300 0.022 0.000 1.125 319 R CA 1.021 57.134 56.100 0.022 0.000 0.966 319 R CB -2.024 28.292 30.300 0.027 0.000 0.861 319 R HN 0.333 nan 8.270 nan 0.000 0.433 320 P HA -0.132 nan 4.420 nan 0.000 0.218 320 P C 1.499 178.812 177.300 0.023 0.000 1.148 320 P CA 0.806 63.922 63.100 0.027 0.000 0.822 320 P CB -0.004 31.714 31.700 0.030 0.000 0.784 321 L N -0.596 120.632 121.223 0.009 0.000 2.056 321 L HA -0.064 4.276 4.340 0.000 0.000 0.207 321 L C 2.436 179.319 176.870 0.021 0.000 1.078 321 L CA 1.756 56.598 54.840 0.003 0.000 0.749 321 L CB -0.714 41.325 42.059 -0.032 0.000 0.901 321 L HN -0.229 nan 8.230 nan 0.000 0.433 322 R N -1.242 119.269 120.500 0.019 0.000 2.083 322 R HA -0.152 4.188 4.340 0.000 0.000 0.237 322 R C 2.066 178.385 176.300 0.032 0.000 1.137 322 R CA 2.014 58.129 56.100 0.025 0.000 0.951 322 R CB -0.806 29.507 30.300 0.021 0.000 0.851 322 R HN 0.415 nan 8.270 nan 0.000 0.434 323 T N 0.952 115.523 114.554 0.028 0.000 2.665 323 T HA -0.226 4.124 4.350 0.000 0.000 0.268 323 T C 1.930 176.649 174.700 0.032 0.000 1.035 323 T CA 1.644 63.757 62.100 0.023 0.000 1.151 323 T CB -0.369 68.510 68.868 0.019 0.000 0.862 323 T HN 0.414 nan 8.240 nan 0.000 0.438 324 A N 1.574 124.428 122.820 0.057 0.000 1.883 324 A HA 0.088 4.408 4.320 0.000 0.000 0.217 324 A C 2.700 180.407 177.584 0.206 0.000 1.186 324 A CA 2.075 54.180 52.037 0.115 0.000 0.624 324 A CB -1.268 17.819 19.000 0.144 0.000 0.822 324 A HN 0.537 nan 8.150 nan 0.000 0.444 325 A N -0.187 122.741 122.820 0.180 0.000 1.908 325 A HA 0.118 4.438 4.320 0.000 0.000 0.218 325 A C 2.500 180.201 177.584 0.195 0.000 1.181 325 A CA 2.210 54.381 52.037 0.224 0.000 0.627 325 A CB -1.068 17.985 19.000 0.087 0.000 0.818 325 A HN 1.182 nan 8.150 nan 0.000 0.445 326 A N -0.145 122.725 122.820 0.084 0.000 1.978 326 A HA -0.209 4.111 4.320 0.000 0.000 0.220 326 A C 1.816 179.391 177.584 -0.015 0.000 1.170 326 A CA 1.734 53.792 52.037 0.034 0.000 0.636 326 A CB -0.551 18.456 19.000 0.012 0.000 0.810 326 A HN 0.665 nan 8.150 nan 0.000 0.448 327 E N -1.814 118.323 120.200 -0.106 0.000 2.338 327 E HA -0.151 4.199 4.350 0.000 0.000 0.197 327 E C 0.742 177.111 176.600 -0.386 0.000 1.007 327 E CA 1.025 57.252 56.400 -0.289 0.000 0.849 327 E CB -0.172 29.261 29.700 -0.445 0.000 0.774 327 E HN 0.912 nan 8.360 nan 0.000 0.506 328 Y N -1.261 119.040 120.300 0.001 0.000 2.467 328 Y HA 0.287 4.837 4.550 0.000 0.000 0.250 328 Y C 1.479 177.379 175.900 -0.000 0.000 1.155 328 Y CA 0.076 58.177 58.100 0.001 0.000 1.249 328 Y CB 1.235 39.692 38.460 -0.005 0.000 1.146 328 Y HN 0.031 nan 8.280 nan 0.000 0.524 329 G N 0.565 109.431 108.800 0.110 0.000 2.132 329 G HA2 -0.226 3.734 3.960 0.000 0.000 0.228 329 G HA3 -0.226 3.734 3.960 0.000 0.000 0.228 329 G C -0.665 174.276 174.900 0.069 0.000 1.000 329 G CA -0.285 44.857 45.100 0.070 0.000 0.693 329 G HN 0.076 nan 8.290 nan 0.000 0.515 330 L N 0.132 121.408 121.223 0.088 0.000 2.342 330 L HA 0.674 5.014 4.340 0.000 0.000 0.271 330 L C 0.285 177.182 176.870 0.044 0.000 1.008 330 L CA -1.459 53.414 54.840 0.056 0.000 0.818 330 L CB 1.849 43.931 42.059 0.038 0.000 1.296 330 L HN 0.314 nan 8.230 nan 0.000 0.427 331 E N 1.671 121.888 120.200 0.029 0.000 2.115 331 E HA 0.549 4.899 4.350 0.000 0.000 0.282 331 E C -0.473 176.139 176.600 0.020 0.000 0.987 331 E CA -0.772 55.644 56.400 0.027 0.000 0.797 331 E CB 1.130 30.846 29.700 0.026 0.000 1.086 331 E HN 0.738 nan 8.360 nan 0.000 0.397 332 A N 5.393 128.224 122.820 0.019 0.000 2.591 332 A HA -0.059 4.261 4.320 0.000 0.000 0.244 332 A C 0.041 177.644 177.584 0.031 0.000 1.031 332 A CA 0.236 52.280 52.037 0.012 0.000 0.767 332 A CB 0.069 19.076 19.000 0.012 0.000 0.942 332 A HN 0.778 nan 8.150 nan 0.000 0.514 333 L N 4.774 126.027 121.223 0.049 0.000 2.278 333 L HA 0.323 4.663 4.340 0.000 0.000 0.287 333 L C -0.852 176.098 176.870 0.133 0.000 1.072 333 L CA -0.520 54.382 54.840 0.104 0.000 0.819 333 L CB 0.374 42.529 42.059 0.159 0.000 1.176 333 L HN 0.526 nan 8.230 nan 0.000 0.435 334 I N 4.486 125.121 120.570 0.108 0.000 2.382 334 I HA 0.426 4.596 4.170 0.000 0.000 0.285 334 I C 0.043 176.240 176.117 0.135 0.000 1.007 334 I CA -0.176 61.187 61.300 0.105 0.000 1.142 334 I CB 1.007 39.041 38.000 0.057 0.000 1.289 334 I HN 0.491 nan 8.210 nan 0.000 0.453 335 T N 3.515 118.190 114.554 0.201 0.000 2.830 335 T HA 0.319 4.669 4.350 0.000 0.000 0.322 335 T C -0.467 174.396 174.700 0.271 0.000 1.501 335 T CA -0.434 61.787 62.100 0.202 0.000 1.036 335 T CB 1.676 70.643 68.868 0.165 0.000 1.379 335 T HN 0.693 nan 8.240 nan 0.000 0.493 336 D N 0.610 121.168 120.400 0.264 0.000 2.433 336 D HA 0.199 4.839 4.640 0.000 0.000 0.211 336 D C 0.005 176.605 176.300 0.499 0.000 1.114 336 D CA -0.184 54.036 54.000 0.367 0.000 0.837 336 D CB 0.281 41.269 40.800 0.313 0.000 0.984 336 D HN 0.325 nan 8.370 nan 0.000 0.505 337 D N 0.687 121.295 120.400 0.347 0.000 2.339 337 D HA 0.007 4.647 4.640 0.000 0.000 0.241 337 D C 0.952 177.426 176.300 0.289 0.000 1.183 337 D CA -0.664 53.517 54.000 0.303 0.000 0.859 337 D CB 0.343 41.213 40.800 0.118 0.000 1.067 337 D HN 0.291 nan 8.370 nan 0.000 0.484 338 Y N 2.704 123.179 120.300 0.292 0.000 2.421 338 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 338 Y C 1.477 177.360 175.900 -0.028 0.000 1.136 338 Y CA 0.549 58.729 58.100 0.132 0.000 1.255 338 Y CB -0.256 38.191 38.460 -0.021 0.000 0.991 338 Y HN 0.316 nan 8.280 nan 0.000 0.552 339 L N 0.111 120.858 121.223 -0.793 0.000 2.217 339 L HA -0.088 4.252 4.340 0.000 0.000 0.211 339 L C 2.371 179.063 176.870 -0.298 0.000 1.107 339 L CA 1.211 55.679 54.840 -0.620 0.000 0.783 339 L CB -0.343 41.362 42.059 -0.591 0.000 0.919 339 L HN 0.207 nan 8.230 nan 0.000 0.442 340 E N 0.032 120.115 120.200 -0.195 0.000 2.106 340 E HA -0.141 4.209 4.350 0.000 0.000 0.192 340 E C 2.133 178.636 176.600 -0.161 0.000 0.984 340 E CA 0.920 57.246 56.400 -0.122 0.000 0.806 340 E CB -0.034 29.641 29.700 -0.043 0.000 0.750 340 E HN 0.177 nan 8.360 nan 0.000 0.458 341 V N 0.462 120.241 119.914 -0.224 0.000 2.270 341 V HA -0.214 3.906 4.120 0.000 0.000 0.245 341 V C 2.331 178.212 176.094 -0.355 0.000 1.043 341 V CA 2.009 64.094 62.300 -0.357 0.000 1.014 341 V CB -0.553 30.955 31.823 -0.525 0.000 0.645 341 V HN 0.328 nan 8.190 nan 0.000 0.447 342 E N 0.144 120.174 120.200 -0.283 0.000 2.147 342 E HA -0.309 4.041 4.350 0.000 0.000 0.199 342 E C 2.239 178.690 176.600 -0.247 0.000 1.005 342 E CA 1.769 58.013 56.400 -0.260 0.000 0.810 342 E CB -0.030 29.541 29.700 -0.214 0.000 0.736 342 E HN 0.559 nan 8.360 nan 0.000 0.460 343 K N -0.555 119.717 120.400 -0.213 0.000 2.044 343 K HA -0.018 4.302 4.320 0.000 0.000 0.204 343 K C 2.088 178.592 176.600 -0.162 0.000 1.049 343 K CA 0.873 57.062 56.287 -0.163 0.000 0.945 343 K CB -0.052 32.374 32.500 -0.123 0.000 0.724 343 K HN 0.109 nan 8.250 nan 0.000 0.440 344 A N 1.095 123.815 122.820 -0.168 0.000 2.019 344 A HA -0.120 4.200 4.320 0.000 0.000 0.219 344 A C 2.002 179.437 177.584 -0.247 0.000 1.164 344 A CA 1.205 53.180 52.037 -0.103 0.000 0.644 344 A CB -0.520 18.501 19.000 0.035 0.000 0.805 344 A HN 0.182 nan 8.150 nan 0.000 0.449 345 I N -0.946 119.299 120.570 -0.542 0.000 2.193 345 I HA -0.205 3.965 4.170 0.000 0.000 0.240 345 I C 2.464 178.389 176.117 -0.320 0.000 1.084 345 I CA 1.385 62.285 61.300 -0.668 0.000 1.365 345 I CB -0.438 37.080 38.000 -0.803 0.000 1.064 345 I HN 0.349 nan 8.210 nan 0.000 0.410 346 E N 1.046 121.100 120.200 -0.243 0.000 2.070 346 E HA -0.281 4.069 4.350 0.000 0.000 0.197 346 E C 2.284 178.816 176.600 -0.114 0.000 1.004 346 E CA 1.714 58.019 56.400 -0.158 0.000 0.805 346 E CB -0.236 29.384 29.700 -0.134 0.000 0.744 346 E HN 0.518 nan 8.360 nan 0.000 0.451 347 A N 1.176 123.936 122.820 -0.101 0.000 1.851 347 A HA -0.170 4.150 4.320 0.000 0.000 0.216 347 A C 2.386 179.949 177.584 -0.035 0.000 1.195 347 A CA 1.980 53.983 52.037 -0.056 0.000 0.622 347 A CB -0.929 18.049 19.000 -0.037 0.000 0.831 347 A HN 0.327 nan 8.150 nan 0.000 0.444 348 A N -1.118 121.690 122.820 -0.020 0.000 2.125 348 A HA 0.348 4.668 4.320 0.000 0.000 0.219 348 A C 1.588 179.169 177.584 -0.006 0.000 1.156 348 A CA 1.433 53.489 52.037 0.031 0.000 0.671 348 A CB -1.181 17.921 19.000 0.169 0.000 0.794 348 A HN 2.172 nan 8.150 nan 0.000 0.459 349 A N -0.654 122.132 122.820 -0.056 0.000 2.312 349 A HA -0.085 4.235 4.320 0.000 0.000 0.286 349 A C -1.476 176.072 177.584 -0.060 0.000 1.425 349 A CA 0.619 52.616 52.037 -0.068 0.000 0.748 349 A CB -1.832 17.136 19.000 -0.053 0.000 1.126 349 A HN 0.549 nan 8.150 nan 0.000 0.368 350 P HA 0.345 nan 4.420 nan 0.000 0.278 350 P C 0.428 177.668 177.300 -0.100 0.000 1.266 350 P CA -0.299 62.764 63.100 -0.062 0.000 0.807 350 P CB 0.672 32.357 31.700 -0.024 0.000 1.094 351 E N -0.713 119.411 120.200 -0.126 0.000 2.452 351 E HA 0.187 4.537 4.350 0.000 0.000 0.197 351 E C 0.097 176.591 176.600 -0.176 0.000 1.022 351 E CA 0.118 56.432 56.400 -0.142 0.000 0.890 351 E CB 0.186 29.804 29.700 -0.137 0.000 0.918 351 E HN 0.178 nan 8.360 nan 0.000 0.496 352 L N 0.324 121.421 121.223 -0.211 0.000 2.545 352 L HA 0.429 4.769 4.340 0.000 0.000 0.258 352 L C -1.951 174.803 176.870 -0.193 0.000 0.942 352 L CA -0.542 54.160 54.840 -0.231 0.000 0.855 352 L CB 1.797 43.642 42.059 -0.356 0.000 1.374 352 L HN -0.161 nan 8.230 nan 0.000 0.411 353 I N 5.124 125.605 120.570 -0.149 0.000 2.404 353 I HA 0.431 4.601 4.170 0.000 0.000 0.293 353 I C -0.886 175.150 176.117 -0.135 0.000 0.992 353 I CA -0.563 60.687 61.300 -0.084 0.000 1.149 353 I CB 1.754 39.714 38.000 -0.066 0.000 1.315 353 I HN 0.452 nan 8.210 nan 0.000 0.446 354 L N 6.387 127.520 121.223 -0.151 0.000 2.301 354 L HA 0.667 5.007 4.340 0.000 0.000 0.278 354 L C 0.355 177.183 176.870 -0.070 0.000 1.022 354 L CA -0.106 54.590 54.840 -0.241 0.000 0.854 354 L CB 1.169 42.920 42.059 -0.512 0.000 1.226 354 L HN 0.811 nan 8.230 nan 0.000 0.429 355 G N 1.113 109.909 108.800 -0.007 0.000 3.107 355 G HA2 0.570 4.530 3.960 0.000 0.000 0.233 355 G HA3 0.570 4.530 3.960 0.000 0.000 0.233 355 G C -0.522 174.414 174.900 0.061 0.000 1.168 355 G CA 0.045 45.208 45.100 0.105 0.000 0.801 355 G HN 0.361 nan 8.290 nan 0.000 0.605 356 T N -2.555 112.097 114.554 0.163 0.000 2.910 356 T HA 0.359 4.709 4.350 0.000 0.000 0.279 356 T C 1.260 175.964 174.700 0.007 0.000 0.989 356 T CA 0.136 62.305 62.100 0.115 0.000 0.968 356 T CB 1.605 70.663 68.868 0.317 0.000 1.135 356 T HN 0.342 nan 8.240 nan 0.000 0.562 357 Q N -0.348 119.414 119.800 -0.064 0.000 2.217 357 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 357 Q C 2.022 177.791 176.000 -0.384 0.000 0.988 357 Q CA 2.383 58.028 55.803 -0.264 0.000 0.878 357 Q CB -0.705 27.701 28.738 -0.552 0.000 0.909 357 Q HN 0.795 nan 8.270 nan 0.000 0.424 358 M N -0.400 118.902 119.600 -0.497 0.000 2.156 358 M HA -0.080 4.400 4.480 0.000 0.000 0.264 358 M C 1.251 177.327 176.300 -0.373 0.000 1.067 358 M CA 1.668 56.499 55.300 -0.781 0.000 1.131 358 M CB 0.018 31.871 32.600 -1.245 0.000 1.368 358 M HN 0.037 nan 8.290 nan 0.000 0.416 359 E N -0.132 119.975 120.200 -0.155 0.000 2.150 359 E HA -0.109 4.241 4.350 0.000 0.000 0.193 359 E C 2.108 178.633 176.600 -0.125 0.000 0.985 359 E CA 0.785 57.130 56.400 -0.092 0.000 0.814 359 E CB -0.402 29.322 29.700 0.040 0.000 0.752 359 E HN 0.363 nan 8.360 nan 0.000 0.466 360 R N 0.712 121.134 120.500 -0.130 0.000 2.091 360 R HA -0.094 4.246 4.340 0.000 0.000 0.238 360 R C 1.637 177.855 176.300 -0.136 0.000 1.136 360 R CA 1.231 57.261 56.100 -0.117 0.000 0.959 360 R CB -0.289 29.944 30.300 -0.112 0.000 0.856 360 R HN 0.285 nan 8.270 nan 0.000 0.437 361 N N 0.343 118.929 118.700 -0.191 0.000 2.216 361 N HA -0.098 4.642 4.740 0.000 0.000 0.183 361 N C 2.033 177.451 175.510 -0.153 0.000 1.017 361 N CA 1.056 53.999 53.050 -0.178 0.000 0.861 361 N CB -0.108 38.239 38.487 -0.233 0.000 0.986 361 N HN 0.217 nan 8.380 nan 0.000 0.428 362 I N 1.648 122.117 120.570 -0.170 0.000 2.163 362 I HA -0.256 3.914 4.170 0.000 0.000 0.243 362 I C 2.516 178.550 176.117 -0.138 0.000 1.085 362 I CA 1.060 62.270 61.300 -0.149 0.000 1.347 362 I CB -0.341 37.556 38.000 -0.172 0.000 1.044 362 I HN 0.048 nan 8.210 nan 0.000 0.408 363 A N 0.404 123.143 122.820 -0.135 0.000 1.908 363 A HA -0.221 4.099 4.320 0.000 0.000 0.218 363 A C 2.339 179.865 177.584 -0.096 0.000 1.181 363 A CA 1.627 53.593 52.037 -0.118 0.000 0.627 363 A CB -0.378 18.560 19.000 -0.104 0.000 0.818 363 A HN 0.184 nan 8.150 nan 0.000 0.445 364 K N 0.039 120.386 120.400 -0.088 0.000 2.025 364 K HA -0.076 4.244 4.320 0.000 0.000 0.207 364 K C 1.943 178.502 176.600 -0.069 0.000 1.049 364 K CA 1.689 57.934 56.287 -0.070 0.000 0.933 364 K CB -0.441 32.021 32.500 -0.062 0.000 0.714 364 K HN 0.536 nan 8.250 nan 0.000 0.438 365 K N 0.591 120.945 120.400 -0.078 0.000 2.044 365 K HA -0.108 4.212 4.320 0.000 0.000 0.210 365 K C 1.998 178.555 176.600 -0.071 0.000 1.049 365 K CA 1.328 57.573 56.287 -0.071 0.000 0.927 365 K CB -0.197 32.258 32.500 -0.075 0.000 0.713 365 K HN 0.050 nan 8.250 nan 0.000 0.443 366 L N -0.258 120.914 121.223 -0.085 0.000 2.599 366 L HA 0.110 4.450 4.340 0.000 0.000 0.230 366 L C 0.746 177.572 176.870 -0.074 0.000 1.141 366 L CA 0.192 54.981 54.840 -0.085 0.000 0.877 366 L CB -0.223 41.770 42.059 -0.109 0.000 1.009 366 L HN 0.411 nan 8.230 nan 0.000 0.447 367 G N 1.245 110.005 108.800 -0.066 0.000 2.324 367 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 367 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 367 G C -0.390 174.472 174.900 -0.063 0.000 1.079 367 G CA -0.037 45.030 45.100 -0.054 0.000 1.026 367 G HN 0.232 nan 8.290 nan 0.000 0.506 368 L N -0.411 120.767 121.223 -0.075 0.000 2.409 368 L HA 0.522 4.862 4.340 0.000 0.000 0.262 368 L C -2.207 174.614 176.870 -0.082 0.000 0.992 368 L CA -2.561 52.227 54.840 -0.086 0.000 0.817 368 L CB 2.606 44.601 42.059 -0.105 0.000 1.350 368 L HN -0.062 nan 8.230 nan 0.000 0.411 369 P HA 0.112 nan 4.420 nan 0.000 0.269 369 P C -1.111 176.140 177.300 -0.082 0.000 1.209 369 P CA -0.317 62.738 63.100 -0.075 0.000 0.776 369 P CB 0.740 32.393 31.700 -0.079 0.000 0.876 370 C N 2.718 121.984 119.300 -0.056 0.000 2.985 370 C HA 0.830 5.290 4.460 0.000 0.000 0.332 370 C C -1.206 173.776 174.990 -0.013 0.000 1.164 370 C CA -0.089 58.895 59.018 -0.056 0.000 1.347 370 C CB 0.605 28.311 27.740 -0.057 0.000 1.764 370 C HN 0.713 nan 8.230 nan 0.000 0.489 371 A N 4.090 126.892 122.820 -0.030 0.000 2.435 371 A HA 0.792 5.112 4.320 0.000 0.000 0.304 371 A C -1.154 176.446 177.584 0.027 0.000 1.064 371 A CA -0.396 51.669 52.037 0.047 0.000 0.727 371 A CB 1.430 20.517 19.000 0.144 0.000 1.284 371 A HN 1.056 nan 8.150 nan 0.000 0.415 372 V N 2.796 122.769 119.914 0.098 0.000 2.432 372 V HA 0.232 4.352 4.120 0.000 0.000 0.271 372 V C 0.790 176.931 176.094 0.079 0.000 1.046 372 V CA 0.530 62.865 62.300 0.059 0.000 0.945 372 V CB 0.637 32.522 31.823 0.103 0.000 0.992 372 V HN 0.802 nan 8.190 nan 0.000 0.471 373 I N 2.431 122.947 120.570 -0.090 0.000 4.154 373 I HA 0.463 4.633 4.170 0.000 0.000 0.334 373 I C 0.582 176.354 176.117 -0.574 0.000 1.371 373 I CA 0.050 61.307 61.300 -0.072 0.000 1.110 373 I CB 0.594 38.645 38.000 0.084 0.000 1.085 373 I HN 0.566 nan 8.210 nan 0.000 0.398 374 S N 0.625 115.757 115.700 -0.946 0.000 2.611 374 S HA 0.812 5.282 4.470 0.000 0.000 0.268 374 S C -0.244 173.906 174.600 -0.750 0.000 1.156 374 S CA -0.390 57.123 58.200 -1.145 0.000 0.817 374 S CB 0.997 63.855 63.200 -0.570 0.000 1.122 374 S HN 0.428 nan 8.310 nan 0.000 0.466 375 A N 1.814 124.394 122.820 -0.400 0.000 2.475 375 A HA 0.570 4.890 4.320 0.000 0.000 0.239 375 A C -2.286 175.379 177.584 0.135 0.000 1.087 375 A CA -0.841 51.195 52.037 -0.003 0.000 0.779 375 A CB -0.931 18.111 19.000 0.069 0.000 1.036 375 A HN 0.732 nan 8.150 nan 0.000 0.506 376 P HA 0.211 nan 4.420 nan 0.000 0.271 376 P C -0.052 177.377 177.300 0.216 0.000 1.226 376 P CA 0.002 63.171 63.100 0.115 0.000 0.765 376 P CB 0.304 32.028 31.700 0.040 0.000 0.835 377 V N 2.534 122.562 119.914 0.189 0.000 2.509 377 V HA 0.039 4.159 4.120 0.000 0.000 0.297 377 V C 0.641 176.906 176.094 0.285 0.000 1.014 377 V CA 0.210 62.669 62.300 0.265 0.000 1.127 377 V CB -1.045 30.901 31.823 0.204 0.000 0.925 377 V HN 0.514 nan 8.190 nan 0.000 0.480 378 H N 2.426 121.584 119.070 0.147 0.000 2.570 378 H HA 0.361 4.917 4.556 0.000 0.000 0.342 378 H C 0.930 176.331 175.328 0.121 0.000 1.245 378 H CA -0.311 55.800 56.048 0.104 0.000 1.318 378 H CB 2.374 32.199 29.762 0.105 0.000 1.694 378 H HN 0.531 nan 8.280 nan 0.000 0.592 379 V N 1.346 121.350 119.914 0.150 0.000 2.427 379 V HA -0.246 3.874 4.120 0.000 0.000 0.248 379 V C 2.203 178.406 176.094 0.183 0.000 1.051 379 V CA 1.728 64.098 62.300 0.117 0.000 1.048 379 V CB -0.394 31.450 31.823 0.034 0.000 0.666 379 V HN 0.709 nan 8.190 nan 0.000 0.456 380 Q N 0.695 120.601 119.800 0.177 0.000 1.985 380 Q HA -0.236 4.104 4.340 0.000 0.000 0.207 380 Q C 1.416 177.512 176.000 0.159 0.000 0.996 380 Q CA 2.190 58.085 55.803 0.152 0.000 0.851 380 Q CB -1.608 27.209 28.738 0.132 0.000 0.921 380 Q HN 0.755 nan 8.270 nan 0.000 0.418 381 D N -0.020 120.499 120.400 0.198 0.000 2.403 381 D HA -0.001 4.639 4.640 0.000 0.000 0.260 381 D C -0.572 175.798 176.300 0.116 0.000 1.243 381 D CA 0.219 54.326 54.000 0.179 0.000 0.918 381 D CB -0.669 40.338 40.800 0.345 0.000 0.939 381 D HN 0.111 nan 8.370 nan 0.000 0.507 382 F N 2.428 122.393 119.950 0.025 0.000 2.451 382 F HA 0.246 4.773 4.527 0.000 0.000 0.367 382 F C -2.186 173.606 175.800 -0.014 0.000 1.100 382 F CA -2.184 55.805 58.000 -0.018 0.000 1.171 382 F CB 1.494 40.486 39.000 -0.013 0.000 1.405 382 F HN -0.193 nan 8.300 nan 0.000 0.482 383 P HA 0.267 nan 4.420 nan 0.000 0.276 383 P C -0.080 177.229 177.300 0.016 0.000 1.244 383 P CA -0.191 62.889 63.100 -0.033 0.000 0.801 383 P CB 1.794 33.431 31.700 -0.105 0.000 1.006 384 A N 2.526 125.375 122.820 0.048 0.000 1.975 384 A HA -0.017 4.303 4.320 0.000 0.000 0.215 384 A C 1.302 178.911 177.584 0.041 0.000 1.170 384 A CA 0.622 52.694 52.037 0.057 0.000 0.656 384 A CB -0.567 18.467 19.000 0.057 0.000 0.821 384 A HN 0.708 nan 8.150 nan 0.000 0.449 385 R N -1.803 118.712 120.500 0.026 0.000 2.649 385 R HA 0.276 4.616 4.340 0.000 0.000 0.270 385 R C -0.356 175.982 176.300 0.064 0.000 1.105 385 R CA -0.447 55.679 56.100 0.043 0.000 1.193 385 R CB 0.013 30.331 30.300 0.030 0.000 1.120 385 R HN 0.273 nan 8.270 nan 0.000 0.561 386 Y N 0.666 120.937 120.300 -0.049 0.000 2.537 386 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 386 Y C -0.442 175.413 175.900 -0.076 0.000 1.066 386 Y CA 0.154 58.218 58.100 -0.060 0.000 1.357 386 Y CB 0.614 39.048 38.460 -0.043 0.000 1.175 386 Y HN 0.772 nan 8.280 nan 0.000 0.525 387 A N 8.838 131.397 122.820 -0.435 0.000 3.365 387 A HA 0.342 4.662 4.320 0.000 0.000 0.258 387 A C -2.920 174.392 177.584 -0.453 0.000 0.964 387 A CA -1.270 50.536 52.037 -0.385 0.000 0.988 387 A CB -0.189 18.657 19.000 -0.256 0.000 1.193 387 A HN 0.538 nan 8.150 nan 0.000 0.508 388 P HA 0.136 nan 4.420 nan 0.000 0.274 388 P C -0.072 177.091 177.300 -0.228 0.000 1.237 388 P CA 0.151 63.009 63.100 -0.404 0.000 0.793 388 P CB 1.067 32.496 31.700 -0.450 0.000 0.977 389 Q N 0.280 120.013 119.800 -0.110 0.000 2.391 389 Q HA 0.194 4.534 4.340 0.000 0.000 0.211 389 Q C 1.021 176.982 176.000 -0.065 0.000 0.908 389 Q CA 0.773 56.567 55.803 -0.014 0.000 0.920 389 Q CB 0.034 28.879 28.738 0.178 0.000 1.056 389 Q HN 0.560 nan 8.270 nan 0.000 0.523 390 M N -0.079 119.454 119.600 -0.111 0.000 2.283 390 M HA 0.394 4.874 4.480 0.000 0.000 0.314 390 M C 0.914 177.112 176.300 -0.171 0.000 1.153 390 M CA 0.309 55.509 55.300 -0.167 0.000 1.084 390 M CB 0.697 33.160 32.600 -0.227 0.000 1.468 390 M HN 0.291 nan 8.290 nan 0.000 0.474 391 G N 0.657 109.321 108.800 -0.227 0.000 2.641 391 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 391 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 391 G C -0.075 174.716 174.900 -0.182 0.000 1.315 391 G CA 0.025 44.939 45.100 -0.310 0.000 0.907 391 G HN 0.629 nan 8.290 nan 0.000 0.572 392 F N 0.397 120.338 119.950 -0.014 0.000 2.113 392 F HA 0.087 4.614 4.527 0.000 0.000 0.297 392 F C 2.650 178.423 175.800 -0.046 0.000 1.103 392 F CA 1.958 59.944 58.000 -0.024 0.000 1.248 392 F CB -0.817 38.179 39.000 -0.007 0.000 0.999 392 F HN 0.621 nan 8.300 nan 0.000 0.475 393 E N 0.447 120.736 120.200 0.149 0.000 2.077 393 E HA -0.085 4.265 4.350 0.000 0.000 0.193 393 E C 2.542 179.123 176.600 -0.032 0.000 0.989 393 E CA 1.455 57.891 56.400 0.059 0.000 0.800 393 E CB -0.963 28.810 29.700 0.123 0.000 0.746 393 E HN 0.258 nan 8.360 nan 0.000 0.452 394 G N 0.565 109.326 108.800 -0.066 0.000 2.513 394 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 394 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 394 G C 1.742 176.582 174.900 -0.100 0.000 1.160 394 G CA 1.655 46.689 45.100 -0.110 0.000 0.767 394 G HN 0.490 nan 8.290 nan 0.000 0.571 395 A N 1.097 123.882 122.820 -0.058 0.000 1.940 395 A HA -0.123 4.197 4.320 0.000 0.000 0.219 395 A C 2.307 179.829 177.584 -0.103 0.000 1.176 395 A CA 1.945 53.940 52.037 -0.070 0.000 0.631 395 A CB -0.427 18.581 19.000 0.012 0.000 0.814 395 A HN 0.402 nan 8.150 nan 0.000 0.446 396 N N 0.275 118.913 118.700 -0.104 0.000 2.084 396 N HA -0.124 4.616 4.740 0.000 0.000 0.190 396 N C 1.774 177.208 175.510 -0.126 0.000 1.030 396 N CA 1.679 54.631 53.050 -0.164 0.000 0.849 396 N CB -0.665 37.708 38.487 -0.191 0.000 1.012 396 N HN 0.279 nan 8.380 nan 0.000 0.423 397 V N 2.100 121.941 119.914 -0.121 0.000 2.332 397 V HA -0.191 3.929 4.120 0.000 0.000 0.248 397 V C 2.472 178.482 176.094 -0.140 0.000 1.055 397 V CA 1.282 63.514 62.300 -0.113 0.000 1.038 397 V CB -0.574 31.171 31.823 -0.131 0.000 0.651 397 V HN 0.229 nan 8.190 nan 0.000 0.450 398 L N -1.613 119.465 121.223 -0.242 0.000 2.093 398 L HA -0.153 4.187 4.340 0.000 0.000 0.208 398 L C 2.330 178.826 176.870 -0.623 0.000 1.085 398 L CA 1.643 56.144 54.840 -0.565 0.000 0.755 398 L CB -0.502 41.116 42.059 -0.735 0.000 0.904 398 L HN 0.330 nan 8.230 nan 0.000 0.435 399 F N 1.283 120.978 119.950 -0.425 0.000 2.051 399 F HA -0.271 4.256 4.527 0.000 0.000 0.296 399 F C 2.271 178.038 175.800 -0.054 0.000 1.122 399 F CA 1.910 59.774 58.000 -0.226 0.000 1.201 399 F CB -0.179 38.725 39.000 -0.160 0.000 0.978 399 F HN 0.118 nan 8.300 nan 0.000 0.472 400 D N -0.387 120.090 120.400 0.128 0.000 2.116 400 D HA -0.185 4.455 4.640 0.000 0.000 0.193 400 D C 2.290 178.648 176.300 0.097 0.000 0.998 400 D CA 2.177 56.246 54.000 0.115 0.000 0.836 400 D CB -0.988 39.854 40.800 0.070 0.000 0.951 400 D HN 0.283 nan 8.370 nan 0.000 0.449 401 T N 0.198 114.788 114.554 0.060 0.000 2.720 401 T HA -0.177 4.173 4.350 0.000 0.000 0.268 401 T C 1.585 176.501 174.700 0.361 0.000 1.037 401 T CA 1.182 63.390 62.100 0.180 0.000 1.144 401 T CB -0.204 68.778 68.868 0.190 0.000 0.864 401 T HN 0.245 nan 8.240 nan 0.000 0.444 402 W N 0.411 121.742 121.300 0.052 0.000 2.539 402 W HA 0.261 4.921 4.660 0.000 0.000 0.281 402 W C 2.292 178.824 176.519 0.021 0.000 1.220 402 W CA -0.658 56.717 57.345 0.049 0.000 1.332 402 W CB -1.356 28.154 29.460 0.083 0.000 1.095 402 W HN 0.066 nan 8.180 nan 0.000 0.571 403 V N 0.009 120.015 119.914 0.153 0.000 2.379 403 V HA -0.281 3.839 4.120 0.000 0.000 0.245 403 V C 2.196 178.376 176.094 0.144 0.000 1.044 403 V CA 2.273 64.600 62.300 0.045 0.000 1.036 403 V CB -1.206 30.456 31.823 -0.267 0.000 0.664 403 V HN 0.134 nan 8.190 nan 0.000 0.453 404 H N 1.837 120.963 119.070 0.093 0.000 2.289 404 H HA -0.160 4.396 4.556 0.000 0.000 0.294 404 H C -0.286 175.100 175.328 0.097 0.000 1.095 404 H CA 2.846 58.958 56.048 0.106 0.000 1.256 404 H CB -1.305 28.519 29.762 0.104 0.000 1.359 404 H HN 0.336 nan 8.280 nan 0.000 0.487 405 P HA -0.100 nan 4.420 nan 0.000 0.220 405 P C 1.696 178.953 177.300 -0.071 0.000 1.148 405 P CA 1.089 64.131 63.100 -0.097 0.000 0.803 405 P CB -0.018 31.690 31.700 0.013 0.000 0.782 406 L N -0.392 120.831 121.223 0.000 0.000 2.005 406 L HA -0.133 4.207 4.340 0.000 0.000 0.207 406 L C 2.491 179.405 176.870 0.073 0.000 1.072 406 L CA 1.606 56.472 54.840 0.043 0.000 0.744 406 L CB -1.056 41.061 42.059 0.097 0.000 0.895 406 L HN -0.061 nan 8.230 nan 0.000 0.433 407 V N -3.199 116.765 119.914 0.082 0.000 2.407 407 V HA -0.267 3.853 4.120 0.000 0.000 0.248 407 V C 2.468 178.547 176.094 -0.026 0.000 1.055 407 V CA 1.292 63.626 62.300 0.057 0.000 1.049 407 V CB -0.578 31.300 31.823 0.091 0.000 0.662 407 V HN 0.324 nan 8.190 nan 0.000 0.455 408 M N 1.411 120.936 119.600 -0.125 0.000 2.159 408 M HA 0.005 4.485 4.480 0.000 0.000 0.263 408 M C 2.342 178.610 176.300 -0.054 0.000 1.063 408 M CA 2.006 57.230 55.300 -0.127 0.000 1.110 408 M CB -1.870 30.584 32.600 -0.244 0.000 1.374 408 M HN 0.569 nan 8.290 nan 0.000 0.411 409 G N 0.401 109.174 108.800 -0.045 0.000 2.404 409 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 409 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 409 G C 1.534 176.439 174.900 0.009 0.000 1.189 409 G CA 0.517 45.604 45.100 -0.022 0.000 0.789 409 G HN 0.398 nan 8.290 nan 0.000 0.533 410 L N 0.566 121.794 121.223 0.009 0.000 2.079 410 L HA 0.011 4.351 4.340 0.000 0.000 0.210 410 L C 2.480 179.375 176.870 0.042 0.000 1.081 410 L CA 2.454 57.306 54.840 0.020 0.000 0.752 410 L CB -0.463 41.592 42.059 -0.006 0.000 0.896 410 L HN 0.391 nan 8.230 nan 0.000 0.433 411 E N -0.957 119.257 120.200 0.024 0.000 2.072 411 E HA -0.189 4.161 4.350 0.000 0.000 0.190 411 E C 1.942 178.564 176.600 0.036 0.000 0.982 411 E CA 0.969 57.389 56.400 0.033 0.000 0.803 411 E CB 0.084 29.800 29.700 0.026 0.000 0.755 411 E HN 0.537 nan 8.360 nan 0.000 0.453 412 E N -0.049 120.170 120.200 0.031 0.000 2.077 412 E HA -0.213 4.137 4.350 0.000 0.000 0.193 412 E C 1.976 178.584 176.600 0.014 0.000 0.989 412 E CA 1.143 57.557 56.400 0.024 0.000 0.800 412 E CB -0.543 29.168 29.700 0.019 0.000 0.746 412 E HN 0.417 nan 8.360 nan 0.000 0.452 413 H N 0.802 119.833 119.070 -0.066 0.000 2.352 413 H HA -0.030 4.526 4.556 0.000 0.000 0.299 413 H C 2.183 177.411 175.328 -0.167 0.000 1.097 413 H CA 1.478 57.468 56.048 -0.097 0.000 1.311 413 H CB -0.174 29.538 29.762 -0.083 0.000 1.377 413 H HN 0.027 nan 8.280 nan 0.000 0.504 414 L N -0.467 120.666 121.223 -0.151 0.000 2.072 414 L HA -0.144 4.196 4.340 0.000 0.000 0.205 414 L C 2.467 179.029 176.870 -0.512 0.000 1.079 414 L CA 0.907 55.503 54.840 -0.408 0.000 0.752 414 L CB -0.383 41.567 42.059 -0.182 0.000 0.906 414 L HN 0.344 nan 8.230 nan 0.000 0.436 415 L N -0.338 120.827 121.223 -0.098 0.000 1.990 415 L HA -0.266 4.074 4.340 0.000 0.000 0.213 415 L C 2.780 179.643 176.870 -0.012 0.000 1.072 415 L CA 2.246 57.132 54.840 0.077 0.000 0.755 415 L CB -0.849 41.257 42.059 0.078 0.000 0.889 415 L HN 0.469 nan 8.230 nan 0.000 0.432 416 T N -3.394 111.094 114.554 -0.110 0.000 2.867 416 T HA -0.227 4.123 4.350 0.000 0.000 0.268 416 T C 1.840 176.432 174.700 -0.179 0.000 1.057 416 T CA 0.833 62.866 62.100 -0.112 0.000 1.136 416 T CB -0.219 68.585 68.868 -0.107 0.000 0.874 416 T HN 0.174 nan 8.240 nan 0.000 0.466 417 M N 1.775 121.162 119.600 -0.354 0.000 2.059 417 M HA 0.052 4.532 4.480 0.000 0.000 0.259 417 M C 0.161 176.310 176.300 -0.252 0.000 1.072 417 M CA 1.548 56.612 55.300 -0.394 0.000 1.117 417 M CB -0.366 31.886 32.600 -0.580 0.000 1.320 417 M HN 0.428 nan 8.290 nan 0.000 0.408 418 F N 0.207 120.118 119.950 -0.065 0.000 2.626 418 F HA 0.403 4.930 4.527 0.000 0.000 0.353 418 F C 0.763 176.541 175.800 -0.036 0.000 1.230 418 F CA -0.621 57.353 58.000 -0.042 0.000 1.298 418 F CB -0.606 38.376 39.000 -0.031 0.000 1.670 418 F HN 0.016 nan 8.300 nan 0.000 0.633 419 R N 0.694 121.269 120.500 0.127 0.000 2.513 419 R HA 0.156 4.496 4.340 0.000 0.000 0.245 419 R C 0.448 176.776 176.300 0.047 0.000 0.908 419 R CA 0.361 56.510 56.100 0.081 0.000 1.023 419 R CB 0.556 30.881 30.300 0.042 0.000 1.338 419 R HN 0.641 nan 8.270 nan 0.000 0.575 420 E N 0.000 120.223 120.200 0.039 0.000 2.725 420 E HA 0.000 4.350 4.350 0.000 0.000 0.291 420 E CA 0.000 56.415 56.400 0.025 0.000 0.976 420 E CB 0.000 29.704 29.700 0.007 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440