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 2wbp_1_A DATA FIRST_RESID 21 DATA SEQUENCE VRPWSEFRLT PAEAAAAAAL AARCAQRYDE TDGPEFLLDA PVIAHELPRR DATA SEQUENCE LRTFMARARL DAWPHALVVR GNPVDDAALG STPVHWRTAR TPGSRPLSFL DATA SEQUENCE LMLYAGLLGD VFGWATQQDG RVVTDVLPIK GGEHTLVSSS SRQELGWHTE DATA SEQUENCE DAFSPYRADY VGLLSLRNPD GVATTLAGVP LDDLDERTLD VLFQERFLIR DATA SEQUENCE PDDSHLQVNN STXXXXRVEF EGIAQAADRP EPVAILTGHR AAPHLRVDGD DATA SEQUENCE FSAPAEGDEE AAAALGTLRK LIDASLYELV LDQGDVAFID NRRAVHGRRA DATA SEQUENCE FQPRYDGRDR WLKRINITRD LHRSRKAWAG DSRVLGQ 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 175.891 176.094 -0.338 0.000 1.182 21 V CA 0.000 62.152 62.300 -0.246 0.000 1.235 21 V CB 0.000 31.681 31.823 -0.236 0.000 1.184 22 R N 5.938 126.176 120.500 -0.436 0.000 2.744 22 R HA 0.584 4.952 4.340 0.048 0.000 0.279 22 R C -2.401 173.607 176.300 -0.487 0.000 0.977 22 R CA -1.810 53.865 56.100 -0.708 0.000 0.906 22 R CB 1.993 31.513 30.300 -1.299 0.000 1.197 22 R HN 0.563 nan 8.270 nan 0.000 0.463 23 P HA 0.017 nan 4.420 nan 0.000 0.245 23 P C -0.510 176.898 177.300 0.180 0.000 1.212 23 P CA 0.449 63.451 63.100 -0.163 0.000 0.774 23 P CB 0.029 31.508 31.700 -0.369 0.000 0.999 24 W N -1.276 120.161 121.300 0.229 0.000 2.820 24 W HA 0.699 5.386 4.660 0.044 0.000 0.350 24 W C -0.874 175.803 176.519 0.264 0.000 1.116 24 W CA -1.133 56.332 57.345 0.199 0.000 1.146 24 W CB 0.163 29.749 29.460 0.210 0.000 1.433 24 W HN -0.438 nan 8.180 nan 0.000 0.561 25 S N 1.279 117.216 115.700 0.395 0.000 2.480 25 S HA 0.348 4.846 4.470 0.048 0.000 0.286 25 S C -0.917 174.085 174.600 0.669 0.000 1.180 25 S CA -0.620 57.836 58.200 0.427 0.000 1.075 25 S CB 1.150 64.457 63.200 0.178 0.000 0.996 25 S HN 0.514 nan 8.310 nan 0.000 0.487 26 E N 1.813 122.344 120.200 0.551 0.000 2.238 26 E HA 0.593 4.972 4.350 0.048 0.000 0.267 26 E C -1.737 174.918 176.600 0.091 0.000 0.887 26 E CA -0.662 55.978 56.400 0.399 0.000 0.769 26 E CB 1.182 31.124 29.700 0.404 0.000 1.187 26 E HN 0.503 nan 8.360 nan 0.000 0.416 27 F N 3.054 122.790 119.950 -0.356 0.000 2.556 27 F HA 0.491 5.050 4.527 0.054 0.000 0.314 27 F C -1.130 174.530 175.800 -0.235 0.000 1.106 27 F CA -0.781 56.877 58.000 -0.570 0.000 0.911 27 F CB 1.458 39.637 39.000 -1.368 0.000 1.190 27 F HN 0.372 nan 8.300 nan 0.000 0.448 28 R N 6.893 127.023 120.500 -0.618 0.000 2.393 28 R HA 0.569 4.938 4.340 0.048 0.000 0.315 28 R C -1.487 174.498 176.300 -0.526 0.000 0.952 28 R CA -0.660 55.218 56.100 -0.370 0.000 0.842 28 R CB 1.012 31.179 30.300 -0.222 0.000 1.163 28 R HN 0.829 nan 8.270 nan 0.000 0.450 29 L N 3.774 124.907 121.223 -0.149 0.000 2.453 29 L HA 0.121 4.490 4.340 0.048 0.000 0.272 29 L C 0.992 177.823 176.870 -0.064 0.000 1.182 29 L CA 0.087 54.923 54.840 -0.007 0.000 0.858 29 L CB 0.937 43.090 42.059 0.156 0.000 1.120 29 L HN 0.762 nan 8.230 nan 0.000 0.474 30 T N 0.014 114.538 114.554 -0.051 0.000 2.856 30 T HA 0.145 4.523 4.350 0.048 0.000 0.306 30 T C -1.750 172.953 174.700 0.005 0.000 1.062 30 T CA -1.431 60.650 62.100 -0.031 0.000 1.083 30 T CB 0.890 69.745 68.868 -0.020 0.000 0.984 30 T HN 0.381 nan 8.240 nan 0.000 0.542 31 P HA -0.070 nan 4.420 nan 0.000 0.216 31 P C 1.670 178.983 177.300 0.022 0.000 1.153 31 P CA 1.633 64.739 63.100 0.011 0.000 0.858 31 P CB -0.313 31.389 31.700 0.004 0.000 0.789 32 A N -0.194 122.638 122.820 0.020 0.000 1.898 32 A HA -0.226 4.122 4.320 0.048 0.000 0.216 32 A C 2.149 179.756 177.584 0.039 0.000 1.181 32 A CA 1.670 53.723 52.037 0.025 0.000 0.620 32 A CB -1.181 17.831 19.000 0.020 0.000 0.819 32 A HN 0.176 nan 8.150 nan 0.000 0.442 33 E N -0.221 120.009 120.200 0.051 0.000 2.077 33 E HA -0.106 4.273 4.350 0.048 0.000 0.193 33 E C 2.309 178.961 176.600 0.086 0.000 0.989 33 E CA 0.998 57.443 56.400 0.076 0.000 0.800 33 E CB -0.292 29.476 29.700 0.115 0.000 0.746 33 E HN 0.614 nan 8.360 nan 0.000 0.452 34 A N 1.371 124.242 122.820 0.085 0.000 1.902 34 A HA -0.109 4.240 4.320 0.048 0.000 0.217 34 A C 2.369 179.998 177.584 0.074 0.000 1.181 34 A CA 1.656 53.750 52.037 0.095 0.000 0.623 34 A CB -0.607 18.438 19.000 0.074 0.000 0.818 34 A HN 0.295 nan 8.150 nan 0.000 0.443 35 A N -0.181 122.670 122.820 0.052 0.000 1.930 35 A HA 0.201 4.550 4.320 0.048 0.000 0.217 35 A C 2.489 180.099 177.584 0.043 0.000 1.175 35 A CA 1.937 53.998 52.037 0.040 0.000 0.627 35 A CB -0.950 18.067 19.000 0.028 0.000 0.815 35 A HN 1.012 nan 8.150 nan 0.000 0.443 36 A N -0.047 122.801 122.820 0.045 0.000 1.902 36 A HA 0.157 4.505 4.320 0.048 0.000 0.217 36 A C 2.508 180.122 177.584 0.051 0.000 1.181 36 A CA 2.102 54.164 52.037 0.042 0.000 0.623 36 A CB -1.016 18.006 19.000 0.038 0.000 0.818 36 A HN 1.026 nan 8.150 nan 0.000 0.443 37 A N -0.136 122.726 122.820 0.069 0.000 1.877 37 A HA 0.162 4.511 4.320 0.048 0.000 0.216 37 A C 2.516 180.163 177.584 0.105 0.000 1.186 37 A CA 2.121 54.213 52.037 0.092 0.000 0.620 37 A CB -1.052 18.032 19.000 0.140 0.000 0.822 37 A HN 1.077 nan 8.150 nan 0.000 0.443 38 A N -0.193 122.681 122.820 0.090 0.000 1.933 38 A HA 0.154 4.503 4.320 0.048 0.000 0.218 38 A C 2.478 180.089 177.584 0.045 0.000 1.175 38 A CA 2.091 54.169 52.037 0.069 0.000 0.628 38 A CB -0.941 18.088 19.000 0.048 0.000 0.814 38 A HN 1.051 nan 8.150 nan 0.000 0.444 39 A N -0.658 122.184 122.820 0.037 0.000 1.930 39 A HA 0.019 4.367 4.320 0.048 0.000 0.217 39 A C 2.108 179.705 177.584 0.021 0.000 1.175 39 A CA 1.621 53.671 52.037 0.021 0.000 0.627 39 A CB -0.553 18.459 19.000 0.020 0.000 0.815 39 A HN 0.623 nan 8.150 nan 0.000 0.443 40 L N -0.161 121.086 121.223 0.040 0.000 2.017 40 L HA -0.063 4.305 4.340 0.048 0.000 0.208 40 L C 2.681 179.582 176.870 0.053 0.000 1.073 40 L CA 2.196 57.067 54.840 0.050 0.000 0.745 40 L CB -0.762 41.334 42.059 0.063 0.000 0.894 40 L HN 0.335 nan 8.230 nan 0.000 0.432 41 A N -0.592 122.270 122.820 0.071 0.000 1.933 41 A HA -0.108 4.240 4.320 0.048 0.000 0.218 41 A C 2.437 179.983 177.584 -0.064 0.000 1.175 41 A CA 1.789 53.868 52.037 0.069 0.000 0.628 41 A CB -1.139 17.937 19.000 0.127 0.000 0.814 41 A HN 0.572 nan 8.150 nan 0.000 0.444 42 A N -0.509 122.281 122.820 -0.049 0.000 1.933 42 A HA -0.139 4.209 4.320 0.048 0.000 0.218 42 A C 2.266 179.768 177.584 -0.136 0.000 1.175 42 A CA 1.384 53.364 52.037 -0.095 0.000 0.628 42 A CB -0.458 18.514 19.000 -0.046 0.000 0.814 42 A HN 0.498 nan 8.150 nan 0.000 0.444 43 R N -0.840 119.610 120.500 -0.084 0.000 2.081 43 R HA -0.151 4.217 4.340 0.048 0.000 0.235 43 R C 2.295 178.530 176.300 -0.109 0.000 1.131 43 R CA 1.653 57.711 56.100 -0.070 0.000 0.960 43 R CB -0.790 29.503 30.300 -0.012 0.000 0.856 43 R HN 0.627 nan 8.270 nan 0.000 0.436 44 C N -0.036 119.186 119.300 -0.131 0.000 2.429 44 C HA -0.093 4.395 4.460 0.048 0.000 0.277 44 C C 2.884 177.467 174.990 -0.678 0.000 1.262 44 C CA 0.824 59.726 59.018 -0.194 0.000 1.733 44 C CB -1.009 26.626 27.740 -0.176 0.000 2.010 44 C HN 0.577 nan 8.230 nan 0.000 0.483 45 A N -0.098 122.114 122.820 -1.013 0.000 2.019 45 A HA -0.223 4.125 4.320 0.048 0.000 0.219 45 A C 2.070 179.370 177.584 -0.473 0.000 1.164 45 A CA 1.488 52.831 52.037 -1.157 0.000 0.644 45 A CB -0.527 18.042 19.000 -0.718 0.000 0.805 45 A HN 0.790 nan 8.150 nan 0.000 0.449 46 Q N -0.936 118.685 119.800 -0.298 0.000 2.172 46 Q HA -0.046 4.322 4.340 0.048 0.000 0.200 46 Q C 2.044 177.951 176.000 -0.154 0.000 0.964 46 Q CA 1.160 56.861 55.803 -0.170 0.000 0.855 46 Q CB -0.041 28.625 28.738 -0.120 0.000 0.918 46 Q HN 0.625 nan 8.270 nan 0.000 0.444 47 R N -1.131 119.267 120.500 -0.171 0.000 2.237 47 R HA 0.121 4.489 4.340 0.048 0.000 0.195 47 R C -0.163 175.908 176.300 -0.381 0.000 0.956 47 R CA 0.282 56.238 56.100 -0.240 0.000 1.029 47 R CB 0.589 30.747 30.300 -0.236 0.000 0.972 47 R HN 0.120 nan 8.270 nan 0.000 0.493 48 Y N -0.398 119.834 120.300 -0.113 0.000 2.524 48 Y HA 0.165 4.746 4.550 0.051 0.000 0.344 48 Y C 0.692 176.612 175.900 0.034 0.000 1.012 48 Y CA -1.026 57.078 58.100 0.007 0.000 1.068 48 Y CB 1.558 40.068 38.460 0.084 0.000 1.249 48 Y HN -0.216 nan 8.280 nan 0.000 0.468 49 D N 0.757 121.287 120.400 0.217 0.000 2.149 49 D HA -0.051 4.617 4.640 0.048 0.000 0.201 49 D C -0.095 176.332 176.300 0.211 0.000 0.972 49 D CA 1.298 55.394 54.000 0.160 0.000 0.835 49 D CB 0.346 41.214 40.800 0.112 0.000 0.966 49 D HN 0.774 nan 8.370 nan 0.000 0.476 50 E N -2.258 118.089 120.200 0.246 0.000 2.412 50 E HA 0.335 4.713 4.350 0.048 0.000 0.279 50 E C -0.146 176.444 176.600 -0.017 0.000 0.984 50 E CA -0.552 55.931 56.400 0.138 0.000 0.788 50 E CB 0.996 30.743 29.700 0.078 0.000 1.277 50 E HN -0.276 nan 8.360 nan 0.000 0.455 51 T N -0.503 113.827 114.554 -0.374 0.000 2.915 51 T HA -0.083 4.295 4.350 0.048 0.000 0.269 51 T C 0.435 175.094 174.700 -0.069 0.000 1.071 51 T CA 1.324 63.108 62.100 -0.527 0.000 1.132 51 T CB -0.281 68.157 68.868 -0.717 0.000 0.878 51 T HN 0.393 nan 8.240 nan 0.000 0.479 52 D N 1.013 121.382 120.400 -0.052 0.000 2.349 52 D HA 0.225 4.894 4.640 0.048 0.000 0.214 52 D C 1.189 177.498 176.300 0.015 0.000 1.063 52 D CA -0.053 53.936 54.000 -0.019 0.000 0.847 52 D CB -0.341 40.446 40.800 -0.023 0.000 0.933 52 D HN 0.420 nan 8.370 nan 0.000 0.513 53 G N 1.534 110.371 108.800 0.061 0.000 2.554 53 G HA2 0.156 4.144 3.960 0.048 0.000 0.238 53 G HA3 0.156 4.144 3.960 0.048 0.000 0.238 53 G C -1.521 173.423 174.900 0.073 0.000 1.259 53 G CA -0.860 44.291 45.100 0.084 0.000 0.843 53 G HN -0.052 nan 8.290 nan 0.000 0.582 54 P HA -0.076 nan 4.420 nan 0.000 0.216 54 P C 1.409 178.736 177.300 0.044 0.000 1.150 54 P CA 1.151 64.262 63.100 0.018 0.000 0.837 54 P CB 0.317 32.025 31.700 0.013 0.000 0.786 55 E N -1.344 118.932 120.200 0.127 0.000 2.031 55 E HA -0.166 4.212 4.350 0.048 0.000 0.193 55 E C 1.755 178.465 176.600 0.182 0.000 0.994 55 E CA 1.051 57.576 56.400 0.207 0.000 0.800 55 E CB -1.050 28.852 29.700 0.336 0.000 0.752 55 E HN 0.170 nan 8.360 nan 0.000 0.447 56 F N 0.723 120.656 119.950 -0.028 0.000 2.259 56 F HA -0.018 4.542 4.527 0.055 0.000 0.298 56 F C 1.694 177.361 175.800 -0.223 0.000 1.088 56 F CA 0.880 58.666 58.000 -0.357 0.000 1.358 56 F CB -0.094 38.675 39.000 -0.385 0.000 1.040 56 F HN -0.047 nan 8.300 nan 0.000 0.505 57 L N -0.547 120.568 121.223 -0.180 0.000 2.042 57 L HA -0.274 4.095 4.340 0.048 0.000 0.210 57 L C 2.436 179.140 176.870 -0.276 0.000 1.076 57 L CA 1.339 56.036 54.840 -0.239 0.000 0.749 57 L CB -0.733 41.245 42.059 -0.135 0.000 0.893 57 L HN 0.187 nan 8.230 nan 0.000 0.432 58 L N -0.866 120.238 121.223 -0.197 0.000 2.109 58 L HA -0.166 4.202 4.340 0.048 0.000 0.207 58 L C 1.939 178.684 176.870 -0.209 0.000 1.086 58 L CA 0.905 55.648 54.840 -0.162 0.000 0.760 58 L CB -0.330 41.681 42.059 -0.080 0.000 0.910 58 L HN 0.238 nan 8.230 nan 0.000 0.437 59 D N -0.343 119.897 120.400 -0.267 0.000 2.271 59 D HA -0.004 4.665 4.640 0.048 0.000 0.206 59 D C 2.222 178.265 176.300 -0.428 0.000 0.967 59 D CA 1.008 54.860 54.000 -0.247 0.000 0.867 59 D CB 0.056 40.816 40.800 -0.067 0.000 0.960 59 D HN 0.194 nan 8.370 nan 0.000 0.509 60 A N 1.777 124.123 122.820 -0.791 0.000 1.892 60 A HA -0.154 4.194 4.320 0.048 0.000 0.218 60 A C -0.238 177.090 177.584 -0.425 0.000 1.188 60 A CA 1.488 53.033 52.037 -0.821 0.000 0.631 60 A CB -1.554 16.781 19.000 -1.108 0.000 0.822 60 A HN 0.197 nan 8.150 nan 0.000 0.447 61 P HA -0.066 nan 4.420 nan 0.000 0.220 61 P C 1.424 178.428 177.300 -0.493 0.000 1.148 61 P CA 1.112 64.027 63.100 -0.309 0.000 0.803 61 P CB -0.026 31.536 31.700 -0.229 0.000 0.782 62 V N -0.880 118.739 119.914 -0.491 0.000 2.599 62 V HA -0.105 4.043 4.120 0.048 0.000 0.245 62 V C 2.250 178.082 176.094 -0.438 0.000 1.046 62 V CA 1.107 63.013 62.300 -0.656 0.000 1.065 62 V CB -0.885 30.755 31.823 -0.306 0.000 0.703 62 V HN 0.029 nan 8.190 nan 0.000 0.464 63 I N 1.112 121.539 120.570 -0.239 0.000 2.286 63 I HA -0.219 3.980 4.170 0.048 0.000 0.248 63 I C 2.636 178.710 176.117 -0.072 0.000 1.115 63 I CA 1.421 62.669 61.300 -0.086 0.000 1.392 63 I CB -0.556 37.452 38.000 0.015 0.000 1.065 63 I HN 0.280 nan 8.210 nan 0.000 0.418 64 A N 0.120 122.858 122.820 -0.138 0.000 2.076 64 A HA -0.244 4.104 4.320 0.048 0.000 0.220 64 A C 1.977 179.570 177.584 0.015 0.000 1.160 64 A CA 1.483 53.475 52.037 -0.075 0.000 0.653 64 A CB -1.235 17.701 19.000 -0.105 0.000 0.801 64 A HN 0.545 nan 8.150 nan 0.000 0.455 65 H N -0.551 118.482 119.070 -0.062 0.000 2.518 65 H HA -0.084 4.496 4.556 0.040 0.000 0.292 65 H C 1.380 176.683 175.328 -0.042 0.000 1.068 65 H CA 1.027 57.041 56.048 -0.056 0.000 1.275 65 H CB 0.130 29.866 29.762 -0.043 0.000 1.375 65 H HN 0.661 nan 8.280 nan 0.000 0.563 66 E N 0.678 120.929 120.200 0.085 0.000 2.489 66 E HA 0.066 4.444 4.350 0.048 0.000 0.193 66 E C 0.170 176.782 176.600 0.019 0.000 1.057 66 E CA -0.236 56.192 56.400 0.047 0.000 0.866 66 E CB 0.455 30.181 29.700 0.045 0.000 0.916 66 E HN 0.380 nan 8.360 nan 0.000 0.500 67 L N 1.908 123.127 121.223 -0.006 0.000 2.479 67 L HA 0.094 4.462 4.340 0.048 0.000 0.270 67 L C -2.020 174.828 176.870 -0.036 0.000 1.236 67 L CA -1.833 52.980 54.840 -0.044 0.000 0.823 67 L CB -0.201 41.780 42.059 -0.131 0.000 1.098 67 L HN -0.211 nan 8.230 nan 0.000 0.500 68 P HA -0.019 nan 4.420 nan 0.000 0.262 68 P C 0.014 177.306 177.300 -0.013 0.000 1.182 68 P CA 0.240 63.340 63.100 0.001 0.000 0.761 68 P CB 0.450 32.172 31.700 0.037 0.000 0.795 69 R N 3.894 124.397 120.500 0.005 0.000 2.105 69 R HA -0.184 4.184 4.340 0.048 0.000 0.239 69 R C 2.106 178.413 176.300 0.013 0.000 1.135 69 R CA 1.462 57.560 56.100 -0.002 0.000 0.967 69 R CB -0.127 30.178 30.300 0.008 0.000 0.861 69 R HN 0.332 nan 8.270 nan 0.000 0.442 70 R N 0.170 120.712 120.500 0.070 0.000 2.120 70 R HA -0.140 4.228 4.340 0.048 0.000 0.234 70 R C 2.189 178.523 176.300 0.057 0.000 1.123 70 R CA 1.227 57.416 56.100 0.148 0.000 0.975 70 R CB -0.202 30.255 30.300 0.262 0.000 0.866 70 R HN 0.222 nan 8.270 nan 0.000 0.446 71 L N 0.927 122.085 121.223 -0.109 0.000 2.072 71 L HA -0.085 4.283 4.340 0.048 0.000 0.205 71 L C 2.055 178.750 176.870 -0.291 0.000 1.079 71 L CA 1.658 56.190 54.840 -0.512 0.000 0.752 71 L CB -0.290 41.533 42.059 -0.392 0.000 0.906 71 L HN 0.028 nan 8.230 nan 0.000 0.436 72 R N -1.186 119.209 120.500 -0.174 0.000 2.096 72 R HA -0.125 4.243 4.340 0.048 0.000 0.235 72 R C 2.057 178.289 176.300 -0.114 0.000 1.127 72 R CA 1.820 57.834 56.100 -0.143 0.000 0.968 72 R CB -0.755 29.481 30.300 -0.107 0.000 0.861 72 R HN 0.412 nan 8.270 nan 0.000 0.440 73 T N 1.020 115.536 114.554 -0.062 0.000 2.708 73 T HA -0.167 4.211 4.350 0.048 0.000 0.266 73 T C 1.380 176.069 174.700 -0.018 0.000 1.037 73 T CA 1.390 63.475 62.100 -0.025 0.000 1.146 73 T CB -0.343 68.544 68.868 0.031 0.000 0.865 73 T HN 0.213 nan 8.240 nan 0.000 0.435 74 F N 1.926 121.784 119.950 -0.154 0.000 2.095 74 F HA -0.151 4.410 4.527 0.057 0.000 0.298 74 F C 2.134 177.833 175.800 -0.169 0.000 1.104 74 F CA 1.365 59.276 58.000 -0.149 0.000 1.232 74 F CB -0.366 38.433 39.000 -0.334 0.000 0.987 74 F HN -0.005 nan 8.300 nan 0.000 0.475 75 M N 0.476 119.894 119.600 -0.302 0.000 2.132 75 M HA -0.110 4.399 4.480 0.048 0.000 0.263 75 M C 2.551 178.627 176.300 -0.372 0.000 1.065 75 M CA 1.611 56.667 55.300 -0.405 0.000 1.122 75 M CB -1.962 30.473 32.600 -0.275 0.000 1.365 75 M HN 0.363 nan 8.290 nan 0.000 0.411 76 A N 0.372 123.039 122.820 -0.256 0.000 1.902 76 A HA -0.150 4.198 4.320 0.048 0.000 0.217 76 A C 2.362 179.830 177.584 -0.193 0.000 1.181 76 A CA 1.476 53.395 52.037 -0.196 0.000 0.623 76 A CB -0.489 18.428 19.000 -0.138 0.000 0.818 76 A HN 0.465 nan 8.150 nan 0.000 0.443 77 R N -0.869 119.510 120.500 -0.202 0.000 2.080 77 R HA 0.111 4.479 4.340 0.048 0.000 0.222 77 R C 2.478 178.641 176.300 -0.229 0.000 1.107 77 R CA 0.979 56.982 56.100 -0.161 0.000 0.980 77 R CB -0.370 29.878 30.300 -0.087 0.000 0.879 77 R HN 0.466 nan 8.270 nan 0.000 0.439 78 A N 1.335 123.904 122.820 -0.419 0.000 1.969 78 A HA -0.150 4.199 4.320 0.048 0.000 0.218 78 A C 2.093 179.455 177.584 -0.370 0.000 1.169 78 A CA 1.073 52.818 52.037 -0.487 0.000 0.635 78 A CB -0.411 18.016 19.000 -0.954 0.000 0.810 78 A HN 0.190 nan 8.150 nan 0.000 0.445 79 R N -0.344 119.952 120.500 -0.341 0.000 2.148 79 R HA 0.039 4.408 4.340 0.048 0.000 0.227 79 R C 1.284 177.514 176.300 -0.117 0.000 1.103 79 R CA 1.013 56.972 56.100 -0.235 0.000 0.983 79 R CB -0.254 29.875 30.300 -0.286 0.000 0.874 79 R HN 0.521 nan 8.270 nan 0.000 0.451 80 L N 0.592 121.743 121.223 -0.120 0.000 2.558 80 L HA 0.077 4.446 4.340 0.048 0.000 0.225 80 L C 0.059 176.902 176.870 -0.045 0.000 1.128 80 L CA -0.203 54.602 54.840 -0.057 0.000 0.868 80 L CB -0.084 41.945 42.059 -0.049 0.000 1.006 80 L HN 0.080 nan 8.230 nan 0.000 0.454 81 D N 0.177 120.513 120.400 -0.106 0.000 2.382 81 D HA 0.080 4.749 4.640 0.048 0.000 0.240 81 D C 0.894 177.144 176.300 -0.083 0.000 1.146 81 D CA 0.390 54.328 54.000 -0.104 0.000 0.897 81 D CB 1.724 42.343 40.800 -0.302 0.000 1.197 81 D HN 0.039 nan 8.370 nan 0.000 0.432 82 A N 2.569 125.426 122.820 0.062 0.000 2.072 82 A HA -0.058 4.291 4.320 0.048 0.000 0.216 82 A C 1.598 179.282 177.584 0.166 0.000 1.156 82 A CA 0.374 52.493 52.037 0.137 0.000 0.701 82 A CB -0.346 18.774 19.000 0.200 0.000 0.816 82 A HN 0.785 nan 8.150 nan 0.000 0.458 83 W N 0.094 121.443 121.300 0.082 0.000 2.699 83 W HA 0.264 4.960 4.660 0.059 0.000 0.265 83 W C -2.221 174.346 176.519 0.080 0.000 1.210 83 W CA -0.245 57.142 57.345 0.070 0.000 1.414 83 W CB -1.669 27.801 29.460 0.017 0.000 1.043 83 W HN 0.078 nan 8.180 nan 0.000 0.599 84 P HA 0.060 nan 4.420 nan 0.000 0.271 84 P C 0.152 177.499 177.300 0.079 0.000 1.218 84 P CA 0.752 63.596 63.100 -0.427 0.000 0.780 84 P CB 0.802 32.059 31.700 -0.738 0.000 0.901 85 H N 0.383 119.570 119.070 0.194 0.000 2.512 85 H HA 0.334 4.917 4.556 0.045 0.000 0.279 85 H C 0.626 176.070 175.328 0.193 0.000 0.999 85 H CA 0.014 56.193 56.048 0.217 0.000 1.283 85 H CB 0.536 30.501 29.762 0.339 0.000 1.421 85 H HN 0.517 nan 8.280 nan 0.000 0.554 86 A N 0.607 123.628 122.820 0.335 0.000 2.608 86 A HA 0.482 4.831 4.320 0.048 0.000 0.292 86 A C -2.045 175.697 177.584 0.262 0.000 1.066 86 A CA -0.736 51.458 52.037 0.261 0.000 0.676 86 A CB 1.207 20.316 19.000 0.182 0.000 1.277 86 A HN 0.025 nan 8.150 nan 0.000 0.413 87 L N 0.945 122.324 121.223 0.260 0.000 2.305 87 L HA 0.634 5.002 4.340 0.048 0.000 0.284 87 L C -0.516 176.582 176.870 0.380 0.000 1.013 87 L CA -0.361 54.687 54.840 0.348 0.000 0.819 87 L CB 1.526 43.734 42.059 0.249 0.000 1.227 87 L HN 0.451 nan 8.230 nan 0.000 0.417 88 V N 4.388 124.544 119.914 0.403 0.000 2.448 88 V HA 0.552 4.700 4.120 0.048 0.000 0.295 88 V C -0.421 175.812 176.094 0.231 0.000 1.025 88 V CA -0.750 61.670 62.300 0.201 0.000 0.859 88 V CB 2.202 34.043 31.823 0.030 0.000 0.988 88 V HN 0.373 nan 8.190 nan 0.000 0.431 89 V N 6.089 126.109 119.914 0.176 0.000 2.350 89 V HA 0.542 4.690 4.120 0.048 0.000 0.285 89 V C 0.088 176.245 176.094 0.106 0.000 1.014 89 V CA -0.786 61.638 62.300 0.207 0.000 0.831 89 V CB 1.468 33.514 31.823 0.372 0.000 1.000 89 V HN 0.762 nan 8.190 nan 0.000 0.433 90 R N 2.891 123.447 120.500 0.093 0.000 2.536 90 R HA 0.682 5.050 4.340 0.048 0.000 0.279 90 R C 0.995 177.321 176.300 0.043 0.000 1.001 90 R CA 0.035 56.156 56.100 0.034 0.000 1.027 90 R CB 1.324 31.635 30.300 0.018 0.000 1.096 90 R HN 1.036 nan 8.270 nan 0.000 0.502 91 G N 1.329 110.138 108.800 0.015 0.000 2.138 91 G HA2 -0.212 3.776 3.960 0.048 0.000 0.193 91 G HA3 -0.212 3.776 3.960 0.048 0.000 0.193 91 G C -0.271 174.646 174.900 0.028 0.000 0.998 91 G CA -0.604 44.505 45.100 0.015 0.000 0.668 91 G HN 0.565 nan 8.290 nan 0.000 0.516 92 N N 2.354 121.065 118.700 0.018 0.000 2.458 92 N HA 0.344 5.112 4.740 0.048 0.000 0.270 92 N C -2.410 173.095 175.510 -0.008 0.000 1.102 92 N CA -0.720 52.341 53.050 0.018 0.000 0.967 92 N CB 1.524 40.002 38.487 -0.014 0.000 1.078 92 N HN 0.204 nan 8.380 nan 0.000 0.471 93 P HA 0.116 nan 4.420 nan 0.000 0.271 93 P C -0.592 176.695 177.300 -0.022 0.000 1.216 93 P CA -0.110 62.985 63.100 -0.008 0.000 0.776 93 P CB 0.925 32.627 31.700 0.003 0.000 0.881 94 V N 2.862 122.759 119.914 -0.029 0.000 2.623 94 V HA 0.225 4.373 4.120 0.048 0.000 0.304 94 V C -0.343 175.738 176.094 -0.021 0.000 1.054 94 V CA -0.507 61.770 62.300 -0.038 0.000 0.882 94 V CB 2.054 33.837 31.823 -0.066 0.000 1.002 94 V HN 0.508 nan 8.190 nan 0.000 0.424 95 D N 3.225 123.617 120.400 -0.012 0.000 2.373 95 D HA 0.216 4.885 4.640 0.048 0.000 0.227 95 D C 0.784 177.091 176.300 0.011 0.000 1.091 95 D CA -0.143 53.857 54.000 0.001 0.000 0.840 95 D CB 1.563 42.365 40.800 0.004 0.000 1.060 95 D HN 0.533 nan 8.370 nan 0.000 0.502 96 D N 2.940 123.350 120.400 0.017 0.000 2.182 96 D HA -0.172 4.497 4.640 0.048 0.000 0.201 96 D C 1.606 177.933 176.300 0.045 0.000 0.986 96 D CA 1.041 55.063 54.000 0.036 0.000 0.847 96 D CB 0.298 41.120 40.800 0.037 0.000 0.942 96 D HN 0.586 nan 8.370 nan 0.000 0.467 97 A N 1.116 123.956 122.820 0.033 0.000 1.898 97 A HA -0.019 4.330 4.320 0.048 0.000 0.216 97 A C 2.338 179.945 177.584 0.038 0.000 1.181 97 A CA 1.957 54.014 52.037 0.034 0.000 0.620 97 A CB -0.503 18.511 19.000 0.024 0.000 0.819 97 A HN 0.240 nan 8.150 nan 0.000 0.442 98 A N -0.667 122.172 122.820 0.031 0.000 1.930 98 A HA 0.053 4.402 4.320 0.048 0.000 0.217 98 A C 2.094 179.707 177.584 0.048 0.000 1.175 98 A CA 1.587 53.644 52.037 0.032 0.000 0.627 98 A CB -0.526 18.486 19.000 0.019 0.000 0.815 98 A HN 0.638 nan 8.150 nan 0.000 0.443 99 L N -0.971 120.285 121.223 0.054 0.000 2.056 99 L HA 0.240 4.608 4.340 0.048 0.000 0.207 99 L C 1.285 178.249 176.870 0.157 0.000 1.078 99 L CA 1.905 56.795 54.840 0.084 0.000 0.749 99 L CB -0.980 41.118 42.059 0.065 0.000 0.901 99 L HN 0.917 nan 8.230 nan 0.000 0.433 100 G N -1.305 107.575 108.800 0.134 0.000 2.728 100 G HA2 -0.177 3.812 3.960 0.048 0.000 0.294 100 G HA3 -0.177 3.812 3.960 0.048 0.000 0.294 100 G C -0.267 174.729 174.900 0.159 0.000 1.342 100 G CA -0.153 45.025 45.100 0.129 0.000 0.866 100 G HN 0.920 nan 8.290 nan 0.000 0.534 101 S N -0.903 114.853 115.700 0.093 0.000 2.579 101 S HA 0.554 5.053 4.470 0.048 0.000 0.275 101 S C 0.653 175.241 174.600 -0.020 0.000 1.345 101 S CA 0.682 58.913 58.200 0.052 0.000 1.031 101 S CB 1.172 64.379 63.200 0.011 0.000 0.892 101 S HN 1.431 nan 8.310 nan 0.000 0.529 102 T N 4.697 119.206 114.554 -0.074 0.000 2.902 102 T HA 0.267 4.645 4.350 0.048 0.000 0.301 102 T C -2.172 172.259 174.700 -0.447 0.000 1.012 102 T CA -0.403 61.459 62.100 -0.396 0.000 1.151 102 T CB -0.044 68.716 68.868 -0.181 0.000 0.946 102 T HN 0.543 nan 8.240 nan 0.000 0.542 103 P HA 0.056 nan 4.420 nan 0.000 0.270 103 P C 1.064 178.210 177.300 -0.257 0.000 1.223 103 P CA -0.416 62.442 63.100 -0.404 0.000 0.785 103 P CB 0.389 31.835 31.700 -0.424 0.000 0.923 104 V N -2.430 117.401 119.914 -0.139 0.000 3.541 104 V HA 0.159 4.307 4.120 0.048 0.000 0.267 104 V C 0.572 176.647 176.094 -0.031 0.000 1.213 104 V CA 1.138 63.391 62.300 -0.078 0.000 1.149 104 V CB -1.000 30.779 31.823 -0.073 0.000 0.822 104 V HN 0.549 nan 8.190 nan 0.000 0.462 105 H N -0.666 118.299 119.070 -0.175 0.000 3.064 105 H HA 0.162 4.747 4.556 0.048 0.000 0.352 105 H C 0.073 175.301 175.328 -0.166 0.000 1.260 105 H CA -0.112 55.810 56.048 -0.210 0.000 1.160 105 H CB 1.354 30.920 29.762 -0.327 0.000 1.879 105 H HN 0.229 nan 8.280 nan 0.000 0.544 106 W N 3.527 124.702 121.300 -0.208 0.000 2.392 106 W HA -0.028 4.663 4.660 0.052 0.000 0.279 106 W C 0.937 177.548 176.519 0.154 0.000 1.225 106 W CA 0.217 57.554 57.345 -0.014 0.000 1.233 106 W CB -0.504 28.920 29.460 -0.061 0.000 1.122 106 W HN 0.433 nan 8.180 nan 0.000 0.561 107 R N 1.002 121.384 120.500 -0.195 0.000 2.105 107 R HA -0.110 4.259 4.340 0.048 0.000 0.239 107 R C 2.022 178.314 176.300 -0.014 0.000 1.135 107 R CA 2.445 58.389 56.100 -0.261 0.000 0.967 107 R CB -0.682 29.266 30.300 -0.587 0.000 0.861 107 R HN 0.236 nan 8.270 nan 0.000 0.442 108 T N -3.158 111.384 114.554 -0.020 0.000 3.186 108 T HA 0.370 4.748 4.350 0.048 0.000 0.257 108 T C 1.036 175.761 174.700 0.041 0.000 1.029 108 T CA 0.158 62.255 62.100 -0.005 0.000 0.916 108 T CB 1.104 69.940 68.868 -0.053 0.000 1.041 108 T HN 0.116 nan 8.240 nan 0.000 0.562 109 A N 1.539 124.425 122.820 0.111 0.000 2.275 109 A HA 0.278 4.627 4.320 0.048 0.000 0.212 109 A C 1.415 179.173 177.584 0.289 0.000 1.201 109 A CA -0.413 51.722 52.037 0.163 0.000 0.843 109 A CB -0.229 18.898 19.000 0.212 0.000 0.873 109 A HN 0.422 nan 8.150 nan 0.000 0.492 110 R N 1.975 122.602 120.500 0.211 0.000 4.138 110 R HA 0.134 4.502 4.340 0.048 0.000 0.206 110 R C -0.102 176.298 176.300 0.167 0.000 1.667 110 R CA 0.302 56.515 56.100 0.189 0.000 1.481 110 R CB -0.427 29.959 30.300 0.144 0.000 1.388 110 R HN 0.513 nan 8.270 nan 0.000 0.776 111 T N -2.307 112.379 114.554 0.219 0.000 2.913 111 T HA 0.238 4.616 4.350 0.048 0.000 0.287 111 T C -1.692 173.099 174.700 0.151 0.000 1.008 111 T CA -1.965 60.244 62.100 0.181 0.000 1.067 111 T CB 1.717 70.726 68.868 0.236 0.000 0.996 111 T HN -0.009 nan 8.240 nan 0.000 0.513 112 P HA 0.036 nan 4.420 nan 0.000 0.216 112 P C 1.794 179.144 177.300 0.082 0.000 1.150 112 P CA 1.093 64.246 63.100 0.087 0.000 0.837 112 P CB -0.350 31.389 31.700 0.064 0.000 0.786 113 G N -0.199 108.659 108.800 0.097 0.000 2.443 113 G HA2 -0.208 3.781 3.960 0.048 0.000 0.219 113 G HA3 -0.208 3.781 3.960 0.048 0.000 0.219 113 G C 1.530 176.458 174.900 0.047 0.000 1.131 113 G CA 1.099 46.245 45.100 0.077 0.000 0.775 113 G HN 0.436 nan 8.290 nan 0.000 0.547 114 S N -0.431 115.310 115.700 0.068 0.000 2.548 114 S HA 0.134 4.632 4.470 0.048 0.000 0.215 114 S C 1.966 176.567 174.600 0.001 0.000 0.976 114 S CA 0.417 58.590 58.200 -0.046 0.000 0.908 114 S CB 0.102 63.243 63.200 -0.097 0.000 0.781 114 S HN 0.418 nan 8.310 nan 0.000 0.519 115 R N 2.266 122.810 120.500 0.073 0.000 2.073 115 R HA 0.016 4.385 4.340 0.048 0.000 0.234 115 R C -1.035 175.392 176.300 0.212 0.000 1.134 115 R CA 1.623 57.810 56.100 0.145 0.000 0.952 115 R CB -1.259 29.136 30.300 0.159 0.000 0.850 115 R HN 0.362 nan 8.270 nan 0.000 0.433 116 P HA -0.120 nan 4.420 nan 0.000 0.218 116 P C 1.078 178.444 177.300 0.109 0.000 1.149 116 P CA 1.206 64.365 63.100 0.098 0.000 0.817 116 P CB -0.026 31.685 31.700 0.018 0.000 0.785 117 L N -1.286 119.954 121.223 0.028 0.000 2.156 117 L HA -0.103 4.265 4.340 0.048 0.000 0.208 117 L C 2.354 179.206 176.870 -0.030 0.000 1.095 117 L CA 1.215 56.035 54.840 -0.032 0.000 0.770 117 L CB -0.859 41.121 42.059 -0.132 0.000 0.914 117 L HN -0.033 nan 8.230 nan 0.000 0.439 118 S N -0.391 115.298 115.700 -0.018 0.000 2.368 118 S HA -0.110 4.388 4.470 0.048 0.000 0.224 118 S C 1.794 176.359 174.600 -0.058 0.000 1.029 118 S CA 1.238 59.399 58.200 -0.065 0.000 0.988 118 S CB -0.318 62.824 63.200 -0.097 0.000 0.838 118 S HN 0.237 nan 8.310 nan 0.000 0.462 119 F N 1.242 121.170 119.950 -0.035 0.000 2.134 119 F HA -0.072 4.484 4.527 0.048 0.000 0.299 119 F C 2.104 177.966 175.800 0.103 0.000 1.097 119 F CA 0.640 58.628 58.000 -0.019 0.000 1.264 119 F CB -0.533 38.369 39.000 -0.164 0.000 1.001 119 F HN 0.153 nan 8.300 nan 0.000 0.479 120 L N -0.173 121.197 121.223 0.244 0.000 2.012 120 L HA -0.195 4.174 4.340 0.048 0.000 0.210 120 L C 2.247 179.263 176.870 0.244 0.000 1.073 120 L CA 1.481 56.467 54.840 0.244 0.000 0.748 120 L CB -1.020 41.128 42.059 0.149 0.000 0.891 120 L HN 0.157 nan 8.230 nan 0.000 0.431 121 L N -1.012 120.259 121.223 0.080 0.000 2.012 121 L HA -0.241 4.127 4.340 0.048 0.000 0.210 121 L C 2.389 179.362 176.870 0.172 0.000 1.073 121 L CA 1.988 56.858 54.840 0.051 0.000 0.748 121 L CB -0.589 41.437 42.059 -0.056 0.000 0.891 121 L HN 0.300 nan 8.230 nan 0.000 0.431 122 M N -1.258 118.426 119.600 0.139 0.000 2.117 122 M HA -0.216 4.292 4.480 0.048 0.000 0.262 122 M C 2.342 178.720 176.300 0.129 0.000 1.065 122 M CA 1.739 57.113 55.300 0.124 0.000 1.114 122 M CB -0.816 31.892 32.600 0.180 0.000 1.361 122 M HN 0.345 nan 8.290 nan 0.000 0.408 123 L N -1.699 119.658 121.223 0.224 0.000 2.017 123 L HA -0.248 4.121 4.340 0.048 0.000 0.208 123 L C 2.422 179.360 176.870 0.114 0.000 1.073 123 L CA 1.521 56.451 54.840 0.150 0.000 0.745 123 L CB -0.903 41.280 42.059 0.207 0.000 0.894 123 L HN 0.186 nan 8.230 nan 0.000 0.432 124 Y N -0.205 120.126 120.300 0.051 0.000 2.128 124 Y HA -0.311 4.266 4.550 0.044 0.000 0.284 124 Y C 2.672 178.476 175.900 -0.161 0.000 1.154 124 Y CA 1.155 59.267 58.100 0.020 0.000 1.149 124 Y CB -0.363 38.249 38.460 0.253 0.000 0.976 124 Y HN 0.169 nan 8.280 nan 0.000 0.505 125 A N -0.041 122.852 122.820 0.122 0.000 1.933 125 A HA -0.147 4.202 4.320 0.048 0.000 0.218 125 A C 2.443 179.938 177.584 -0.149 0.000 1.175 125 A CA 1.674 53.671 52.037 -0.067 0.000 0.628 125 A CB -1.474 17.586 19.000 0.099 0.000 0.814 125 A HN 0.491 nan 8.150 nan 0.000 0.444 126 G N -0.516 108.219 108.800 -0.108 0.000 2.559 126 G HA2 -0.031 3.957 3.960 0.048 0.000 0.216 126 G HA3 -0.031 3.957 3.960 0.048 0.000 0.216 126 G C 1.349 176.160 174.900 -0.148 0.000 1.126 126 G CA 0.775 45.790 45.100 -0.141 0.000 0.778 126 G HN 0.465 nan 8.290 nan 0.000 0.543 127 L N -0.512 120.605 121.223 -0.176 0.000 2.313 127 L HA 0.175 4.544 4.340 0.048 0.000 0.214 127 L C 2.434 179.160 176.870 -0.240 0.000 1.119 127 L CA 0.351 55.079 54.840 -0.187 0.000 0.809 127 L CB -0.091 41.835 42.059 -0.221 0.000 0.933 127 L HN 0.207 nan 8.230 nan 0.000 0.449 128 L N -1.533 119.503 121.223 -0.311 0.000 2.470 128 L HA 0.341 4.709 4.340 0.048 0.000 0.219 128 L C 1.008 177.761 176.870 -0.195 0.000 1.071 128 L CA 0.372 54.990 54.840 -0.371 0.000 0.850 128 L CB 0.261 41.934 42.059 -0.644 0.000 1.040 128 L HN 0.323 nan 8.230 nan 0.000 0.475 129 G N -1.091 107.637 108.800 -0.119 0.000 2.360 129 G HA2 0.056 4.045 3.960 0.048 0.000 0.276 129 G HA3 0.056 4.045 3.960 0.048 0.000 0.276 129 G C -1.986 172.896 174.900 -0.030 0.000 1.256 129 G CA -0.731 44.351 45.100 -0.030 0.000 0.890 129 G HN -0.149 nan 8.290 nan 0.000 0.486 130 D N 1.403 121.808 120.400 0.008 0.000 2.274 130 D HA 0.454 5.122 4.640 0.048 0.000 0.239 130 D C 0.917 177.264 176.300 0.077 0.000 1.104 130 D CA -0.070 53.925 54.000 -0.008 0.000 0.840 130 D CB 1.811 42.584 40.800 -0.045 0.000 1.100 130 D HN 0.686 nan 8.370 nan 0.000 0.477 131 V N 0.463 120.388 119.914 0.018 0.000 2.834 131 V HA 0.791 4.940 4.120 0.048 0.000 0.301 131 V C -0.250 175.892 176.094 0.080 0.000 1.066 131 V CA -0.384 61.926 62.300 0.017 0.000 1.052 131 V CB 0.475 32.260 31.823 -0.064 0.000 1.021 131 V HN 0.470 nan 8.190 nan 0.000 0.480 132 F N 0.823 120.686 119.950 -0.145 0.000 2.741 132 F HA 0.991 5.541 4.527 0.039 0.000 0.313 132 F C -0.044 175.630 175.800 -0.210 0.000 1.153 132 F CA -0.246 57.623 58.000 -0.220 0.000 0.931 132 F CB 1.078 39.899 39.000 -0.299 0.000 1.335 132 F HN 0.937 nan 8.300 nan 0.000 0.460 133 G N -0.731 107.970 108.800 -0.164 0.000 3.140 133 G HA2 0.592 4.581 3.960 0.048 0.000 0.271 133 G HA3 0.592 4.581 3.960 0.048 0.000 0.271 133 G C -2.717 172.079 174.900 -0.172 0.000 1.370 133 G CA -1.037 43.949 45.100 -0.190 0.000 1.014 133 G HN 0.714 nan 8.290 nan 0.000 0.541 134 W N -0.782 120.561 121.300 0.072 0.000 2.739 134 W HA 0.567 5.259 4.660 0.053 0.000 0.331 134 W C 0.809 177.341 176.519 0.021 0.000 1.049 134 W CA -0.154 57.265 57.345 0.124 0.000 1.234 134 W CB 2.355 31.949 29.460 0.223 0.000 1.404 134 W HN 0.741 nan 8.180 nan 0.000 0.477 135 A N 1.070 124.018 122.820 0.212 0.000 1.986 135 A HA -0.192 4.157 4.320 0.048 0.000 0.220 135 A C 1.750 179.306 177.584 -0.046 0.000 1.171 135 A CA 2.357 54.427 52.037 0.055 0.000 0.640 135 A CB -0.850 18.151 19.000 0.001 0.000 0.811 135 A HN 0.656 nan 8.150 nan 0.000 0.451 136 T N -3.173 111.346 114.554 -0.058 0.000 3.122 136 T HA 0.320 4.699 4.350 0.048 0.000 0.250 136 T C 0.315 174.994 174.700 -0.035 0.000 1.067 136 T CA 0.163 62.089 62.100 -0.290 0.000 0.966 136 T CB -0.012 68.663 68.868 -0.322 0.000 1.002 136 T HN 0.472 nan 8.240 nan 0.000 0.542 137 Q N 1.146 120.919 119.800 -0.046 0.000 2.292 137 Q HA 0.285 4.653 4.340 0.048 0.000 0.270 137 Q C -0.848 174.988 176.000 -0.274 0.000 1.024 137 Q CA -0.554 55.121 55.803 -0.213 0.000 0.768 137 Q CB 1.013 29.573 28.738 -0.296 0.000 1.250 137 Q HN 0.323 nan 8.270 nan 0.000 0.447 138 Q N 2.922 122.364 119.800 -0.597 0.000 2.423 138 Q HA -0.274 4.094 4.340 0.048 0.000 0.332 138 Q C -0.920 174.850 176.000 -0.382 0.000 1.355 138 Q CA 0.896 56.004 55.803 -1.158 0.000 0.947 138 Q CB -1.090 26.950 28.738 -1.162 0.000 1.189 138 Q HN 0.878 nan 8.270 nan 0.000 0.418 139 D N -2.236 118.134 120.400 -0.051 0.000 2.911 139 D HA -0.223 4.445 4.640 0.048 0.000 0.227 139 D C 0.891 177.238 176.300 0.078 0.000 1.164 139 D CA 2.139 56.223 54.000 0.141 0.000 0.782 139 D CB -1.569 39.408 40.800 0.294 0.000 1.094 139 D HN 0.924 nan 8.370 nan 0.000 0.425 140 G N -0.373 108.445 108.800 0.030 0.000 2.155 140 G HA2 -0.419 3.569 3.960 0.048 0.000 0.257 140 G HA3 -0.419 3.569 3.960 0.048 0.000 0.257 140 G C 0.397 175.302 174.900 0.009 0.000 0.983 140 G CA 0.513 45.633 45.100 0.034 0.000 0.676 140 G HN 0.545 nan 8.290 nan 0.000 0.528 141 R N -0.607 119.888 120.500 -0.008 0.000 2.623 141 R HA 0.361 4.730 4.340 0.048 0.000 0.271 141 R C 1.609 177.882 176.300 -0.045 0.000 1.043 141 R CA 0.124 56.216 56.100 -0.013 0.000 1.083 141 R CB 0.877 31.177 30.300 -0.001 0.000 0.974 141 R HN 0.088 nan 8.270 nan 0.000 0.436 142 V N 2.616 122.497 119.914 -0.056 0.000 2.379 142 V HA -0.060 4.088 4.120 0.048 0.000 0.243 142 V C 0.675 176.713 176.094 -0.092 0.000 1.035 142 V CA 1.003 63.247 62.300 -0.093 0.000 1.035 142 V CB 0.207 31.974 31.823 -0.093 0.000 0.673 142 V HN 0.445 nan 8.190 nan 0.000 0.457 143 V N 2.686 122.557 119.914 -0.071 0.000 2.408 143 V HA 0.353 4.501 4.120 0.048 0.000 0.267 143 V C 0.467 176.543 176.094 -0.030 0.000 1.047 143 V CA 0.073 62.336 62.300 -0.062 0.000 0.937 143 V CB 0.410 32.189 31.823 -0.073 0.000 0.999 143 V HN 0.664 nan 8.190 nan 0.000 0.472 144 T N 1.212 115.744 114.554 -0.036 0.000 2.922 144 T HA 0.560 4.939 4.350 0.048 0.000 0.281 144 T C -0.743 173.982 174.700 0.041 0.000 1.005 144 T CA -0.951 61.135 62.100 -0.025 0.000 0.982 144 T CB 2.143 70.954 68.868 -0.094 0.000 1.158 144 T HN 0.530 nan 8.240 nan 0.000 0.566 145 D N 0.258 120.711 120.400 0.089 0.000 2.498 145 D HA 0.515 5.183 4.640 0.048 0.000 0.247 145 D C -1.078 175.323 176.300 0.169 0.000 1.070 145 D CA -0.378 53.754 54.000 0.221 0.000 0.842 145 D CB 2.635 43.654 40.800 0.365 0.000 1.361 145 D HN 0.354 nan 8.370 nan 0.000 0.484 146 V N 3.340 123.384 119.914 0.217 0.000 2.378 146 V HA 0.491 4.639 4.120 0.048 0.000 0.288 146 V C -0.517 175.719 176.094 0.237 0.000 1.016 146 V CA -0.605 61.798 62.300 0.171 0.000 0.840 146 V CB 0.970 32.862 31.823 0.115 0.000 0.994 146 V HN 0.372 nan 8.190 nan 0.000 0.431 147 L N 3.875 125.198 121.223 0.168 0.000 2.653 147 L HA 0.781 5.150 4.340 0.048 0.000 0.257 147 L C -3.063 173.886 176.870 0.132 0.000 0.969 147 L CA -1.876 53.042 54.840 0.129 0.000 0.869 147 L CB 1.782 43.809 42.059 -0.053 0.000 1.439 147 L HN 0.279 nan 8.230 nan 0.000 0.414 148 P HA 0.410 nan 4.420 nan 0.000 0.281 148 P C -0.853 176.577 177.300 0.218 0.000 1.252 148 P CA 0.269 63.479 63.100 0.184 0.000 0.778 148 P CB 1.026 32.816 31.700 0.150 0.000 0.895 149 I N 2.994 123.649 120.570 0.142 0.000 2.339 149 I HA 0.272 4.471 4.170 0.048 0.000 0.290 149 I C 1.021 177.150 176.117 0.021 0.000 0.994 149 I CA -1.001 60.335 61.300 0.061 0.000 1.191 149 I CB 1.400 39.391 38.000 -0.015 0.000 1.343 149 I HN 0.194 nan 8.210 nan 0.000 0.458 150 K N 4.335 124.603 120.400 -0.220 0.000 2.484 150 K HA 0.183 4.531 4.320 0.048 0.000 0.280 150 K C 1.075 177.567 176.600 -0.179 0.000 1.013 150 K CA 1.271 57.268 56.287 -0.483 0.000 1.029 150 K CB 0.335 32.356 32.500 -0.798 0.000 0.902 150 K HN 0.946 nan 8.250 nan 0.000 0.481 151 G N 2.425 111.171 108.800 -0.091 0.000 2.241 151 G HA2 -0.241 3.747 3.960 0.048 0.000 0.244 151 G HA3 -0.241 3.747 3.960 0.048 0.000 0.244 151 G C 0.565 175.472 174.900 0.012 0.000 0.998 151 G CA 0.056 45.140 45.100 -0.027 0.000 0.621 151 G HN 0.796 nan 8.290 nan 0.000 0.519 152 G N -0.141 108.666 108.800 0.011 0.000 3.707 152 G HA2 0.522 4.511 3.960 0.048 0.000 0.286 152 G HA3 0.522 4.511 3.960 0.048 0.000 0.286 152 G C 0.819 175.707 174.900 -0.019 0.000 1.112 152 G CA 0.941 46.051 45.100 0.017 0.000 0.861 152 G HN 0.423 nan 8.290 nan 0.000 0.534 153 E N 0.272 120.431 120.200 -0.068 0.000 2.150 153 E HA -0.038 4.341 4.350 0.048 0.000 0.193 153 E C 1.149 177.509 176.600 -0.400 0.000 0.985 153 E CA 0.864 57.100 56.400 -0.272 0.000 0.814 153 E CB 0.015 29.482 29.700 -0.390 0.000 0.752 153 E HN 0.456 nan 8.360 nan 0.000 0.466 154 H N -0.067 118.986 119.070 -0.030 0.000 2.503 154 H HA 0.213 4.797 4.556 0.048 0.000 0.296 154 H C 0.168 175.482 175.328 -0.023 0.000 1.097 154 H CA 0.317 56.346 56.048 -0.032 0.000 1.055 154 H CB -0.215 29.529 29.762 -0.031 0.000 1.580 154 H HN 0.129 nan 8.280 nan 0.000 0.546 155 T N -2.027 112.554 114.554 0.045 0.000 2.884 155 T HA 0.359 4.738 4.350 0.048 0.000 0.277 155 T C 1.172 175.889 174.700 0.028 0.000 0.976 155 T CA -0.810 61.314 62.100 0.040 0.000 0.956 155 T CB 1.240 70.130 68.868 0.036 0.000 1.113 155 T HN 0.154 nan 8.240 nan 0.000 0.554 156 L N 0.888 122.136 121.223 0.042 0.000 2.741 156 L HA 0.325 4.693 4.340 0.048 0.000 0.237 156 L C 0.484 177.375 176.870 0.036 0.000 1.178 156 L CA -0.504 54.368 54.840 0.054 0.000 0.973 156 L CB -0.091 42.051 42.059 0.138 0.000 1.255 156 L HN 0.589 nan 8.230 nan 0.000 0.498 157 V N -4.697 115.231 119.914 0.024 0.000 3.177 157 V HA 0.432 4.581 4.120 0.048 0.000 0.319 157 V C 1.267 177.383 176.094 0.037 0.000 1.125 157 V CA -0.130 62.175 62.300 0.008 0.000 1.029 157 V CB 1.528 33.347 31.823 -0.007 0.000 1.119 157 V HN 0.160 nan 8.190 nan 0.000 0.452 158 S N -0.274 115.454 115.700 0.046 0.000 2.555 158 S HA -0.080 4.418 4.470 0.048 0.000 0.230 158 S C 1.392 176.049 174.600 0.096 0.000 0.978 158 S CA 0.767 59.019 58.200 0.086 0.000 0.934 158 S CB -0.808 62.446 63.200 0.089 0.000 0.766 158 S HN 1.396 nan 8.310 nan 0.000 0.533 159 S N 1.451 117.194 115.700 0.072 0.000 2.605 159 S HA 0.207 4.706 4.470 0.048 0.000 0.217 159 S C 0.870 175.500 174.600 0.050 0.000 0.958 159 S CA -0.130 58.117 58.200 0.079 0.000 0.919 159 S CB -0.565 62.676 63.200 0.068 0.000 0.780 159 S HN 0.655 nan 8.310 nan 0.000 0.507 160 S N 1.785 117.501 115.700 0.026 0.000 2.606 160 S HA 0.529 5.027 4.470 0.048 0.000 0.257 160 S C 0.872 175.387 174.600 -0.142 0.000 1.327 160 S CA 0.097 58.266 58.200 -0.051 0.000 0.984 160 S CB 0.987 64.165 63.200 -0.037 0.000 0.941 160 S HN 0.689 nan 8.310 nan 0.000 0.576 161 S N 0.239 115.722 115.700 -0.362 0.000 4.772 161 S HA 0.201 4.699 4.470 0.048 0.000 0.177 161 S C 1.450 175.656 174.600 -0.656 0.000 1.117 161 S CA -0.474 57.200 58.200 -0.876 0.000 1.250 161 S CB -0.400 62.049 63.200 -1.252 0.000 1.749 161 S HN 0.592 nan 8.310 nan 0.000 0.589 162 R N 1.337 121.499 120.500 -0.563 0.000 2.120 162 R HA 0.130 4.499 4.340 0.048 0.000 0.234 162 R C 1.062 177.218 176.300 -0.240 0.000 1.123 162 R CA 1.060 56.916 56.100 -0.407 0.000 0.975 162 R CB -0.165 29.853 30.300 -0.470 0.000 0.866 162 R HN 0.581 nan 8.270 nan 0.000 0.446 163 Q N 1.658 121.310 119.800 -0.247 0.000 2.274 163 Q HA 0.055 4.423 4.340 0.048 0.000 0.256 163 Q C -0.883 175.096 176.000 -0.036 0.000 0.927 163 Q CA -0.245 55.528 55.803 -0.051 0.000 0.939 163 Q CB 1.275 30.029 28.738 0.026 0.000 1.201 163 Q HN 0.032 nan 8.270 nan 0.000 0.426 164 E N 3.025 123.231 120.200 0.010 0.000 2.502 164 E HA -0.057 4.321 4.350 0.048 0.000 0.261 164 E C -1.029 175.593 176.600 0.037 0.000 0.974 164 E CA -0.245 56.180 56.400 0.042 0.000 0.936 164 E CB 0.500 30.230 29.700 0.050 0.000 0.926 164 E HN 0.492 nan 8.360 nan 0.000 0.459 165 L N 5.617 126.883 121.223 0.072 0.000 2.342 165 L HA 0.337 4.706 4.340 0.048 0.000 0.285 165 L C 0.353 177.273 176.870 0.083 0.000 1.095 165 L CA 0.319 55.208 54.840 0.082 0.000 0.843 165 L CB 0.361 42.499 42.059 0.131 0.000 1.201 165 L HN 0.582 nan 8.230 nan 0.000 0.445 166 G N 5.647 114.459 108.800 0.019 0.000 2.544 166 G HA2 0.061 4.050 3.960 0.048 0.000 0.242 166 G HA3 0.061 4.050 3.960 0.048 0.000 0.242 166 G C -0.228 174.709 174.900 0.062 0.000 1.247 166 G CA -0.579 44.482 45.100 -0.066 0.000 0.840 166 G HN 0.825 nan 8.290 nan 0.000 0.578 167 W N 1.881 123.218 121.300 0.061 0.000 2.158 167 W HA 0.494 5.182 4.660 0.046 0.000 0.339 167 W C -0.001 176.557 176.519 0.065 0.000 1.294 167 W CA -0.201 57.132 57.345 -0.020 0.000 1.231 167 W CB -0.240 29.182 29.460 -0.063 0.000 1.143 167 W HN 0.754 nan 8.180 nan 0.000 0.571 168 H N -1.104 118.056 119.070 0.150 0.000 3.020 168 H HA 0.143 4.728 4.556 0.048 0.000 0.303 168 H C -1.334 173.986 175.328 -0.013 0.000 1.332 168 H CA -0.865 55.240 56.048 0.095 0.000 1.282 168 H CB 0.088 29.845 29.762 -0.008 0.000 1.928 168 H HN 0.232 nan 8.280 nan 0.000 0.519 169 T N 2.022 116.632 114.554 0.093 0.000 2.870 169 T HA 0.047 4.426 4.350 0.048 0.000 0.300 169 T C 0.507 175.295 174.700 0.147 0.000 0.989 169 T CA -0.027 62.109 62.100 0.059 0.000 1.139 169 T CB 0.667 69.578 68.868 0.071 0.000 0.920 169 T HN 0.479 nan 8.240 nan 0.000 0.537 170 E N 3.055 123.354 120.200 0.164 0.000 2.417 170 E HA -0.018 4.360 4.350 0.048 0.000 0.261 170 E C 0.197 176.913 176.600 0.193 0.000 1.000 170 E CA 0.214 56.768 56.400 0.257 0.000 0.919 170 E CB 0.024 29.889 29.700 0.276 0.000 0.955 170 E HN 0.556 nan 8.360 nan 0.000 0.455 171 D N 2.872 123.376 120.400 0.174 0.000 2.708 171 D HA -0.282 4.386 4.640 0.048 0.000 0.236 171 D C 0.664 176.926 176.300 -0.063 0.000 1.146 171 D CA 0.805 54.833 54.000 0.047 0.000 0.662 171 D CB -1.242 39.505 40.800 -0.089 0.000 1.059 171 D HN 0.546 nan 8.370 nan 0.000 0.428 172 A N 0.176 123.036 122.820 0.066 0.000 1.948 172 A HA -0.198 4.151 4.320 0.048 0.000 0.220 172 A C 1.924 179.488 177.584 -0.034 0.000 1.177 172 A CA 1.876 53.932 52.037 0.031 0.000 0.636 172 A CB -0.940 18.119 19.000 0.098 0.000 0.815 172 A HN 0.539 nan 8.150 nan 0.000 0.449 173 F N -0.217 119.668 119.950 -0.108 0.000 2.333 173 F HA 0.107 4.667 4.527 0.055 0.000 0.300 173 F C 1.055 176.786 175.800 -0.116 0.000 1.083 173 F CA 0.870 58.798 58.000 -0.120 0.000 1.395 173 F CB -0.577 38.308 39.000 -0.191 0.000 1.056 173 F HN 0.123 nan 8.300 nan 0.000 0.529 174 S N 1.594 116.632 115.700 -1.103 0.000 2.475 174 S HA 0.379 4.877 4.470 0.048 0.000 0.298 174 S C -1.451 172.846 174.600 -0.505 0.000 1.119 174 S CA -1.752 55.883 58.200 -0.941 0.000 1.085 174 S CB 1.216 63.765 63.200 -1.085 0.000 1.028 174 S HN -0.046 nan 8.310 nan 0.000 0.489 175 P HA -0.026 nan 4.420 nan 0.000 0.230 175 P C -0.041 176.951 177.300 -0.513 0.000 1.158 175 P CA 0.921 63.674 63.100 -0.579 0.000 0.769 175 P CB -0.110 31.143 31.700 -0.745 0.000 0.807 176 Y N 0.275 120.552 120.300 -0.038 0.000 2.524 176 Y HA 0.190 4.763 4.550 0.038 0.000 0.266 176 Y C 1.476 177.411 175.900 0.058 0.000 1.180 176 Y CA -1.370 56.694 58.100 -0.059 0.000 1.244 176 Y CB -0.912 37.477 38.460 -0.119 0.000 1.125 176 Y HN -0.018 nan 8.280 nan 0.000 0.524 177 R N 0.914 121.548 120.500 0.223 0.000 2.811 177 R HA 0.377 4.746 4.340 0.048 0.000 0.265 177 R C 0.378 176.888 176.300 0.349 0.000 1.026 177 R CA 0.087 56.410 56.100 0.372 0.000 1.142 177 R CB 0.399 30.785 30.300 0.142 0.000 1.027 177 R HN 0.117 nan 8.270 nan 0.000 0.465 178 A N 1.739 124.854 122.820 0.492 0.000 2.483 178 A HA 0.003 4.351 4.320 0.048 0.000 0.238 178 A C 0.366 178.024 177.584 0.123 0.000 1.070 178 A CA -0.150 52.124 52.037 0.395 0.000 0.770 178 A CB 0.209 19.381 19.000 0.287 0.000 1.008 178 A HN 0.911 nan 8.150 nan 0.000 0.497 179 D N -0.405 120.022 120.400 0.044 0.000 2.162 179 D HA 0.032 4.701 4.640 0.048 0.000 0.203 179 D C -0.393 175.578 176.300 -0.549 0.000 0.967 179 D CA 1.800 55.638 54.000 -0.270 0.000 0.840 179 D CB -0.026 40.613 40.800 -0.268 0.000 0.972 179 D HN 0.604 nan 8.370 nan 0.000 0.482 180 Y N -0.684 119.663 120.300 0.077 0.000 2.477 180 Y HA 0.436 4.986 4.550 -0.001 0.000 0.347 180 Y C -0.304 175.642 175.900 0.076 0.000 0.981 180 Y CA -1.026 57.120 58.100 0.077 0.000 1.033 180 Y CB 2.269 40.786 38.460 0.095 0.000 1.245 180 Y HN -0.425 nan 8.280 nan 0.000 0.455 181 V N 2.444 122.457 119.914 0.164 0.000 2.378 181 V HA 0.668 4.816 4.120 0.048 0.000 0.288 181 V C 0.245 176.343 176.094 0.006 0.000 1.016 181 V CA -0.797 61.526 62.300 0.038 0.000 0.840 181 V CB 1.389 33.145 31.823 -0.111 0.000 0.994 181 V HN 0.947 nan 8.190 nan 0.000 0.431 182 G N 4.941 113.747 108.800 0.010 0.000 2.377 182 G HA2 0.693 4.681 3.960 0.048 0.000 0.299 182 G HA3 0.693 4.681 3.960 0.048 0.000 0.299 182 G C -0.988 173.719 174.900 -0.321 0.000 1.150 182 G CA -0.439 44.500 45.100 -0.269 0.000 0.847 182 G HN 0.590 nan 8.290 nan 0.000 0.501 183 L N 2.031 122.977 121.223 -0.462 0.000 2.406 183 L HA 0.422 4.790 4.340 0.048 0.000 0.272 183 L C -0.995 175.650 176.870 -0.376 0.000 0.980 183 L CA -0.915 53.725 54.840 -0.333 0.000 0.831 183 L CB 2.211 44.102 42.059 -0.279 0.000 1.253 183 L HN 0.407 nan 8.230 nan 0.000 0.406 184 L N 2.617 123.656 121.223 -0.307 0.000 2.325 184 L HA 0.520 4.888 4.340 0.048 0.000 0.281 184 L C -0.063 176.650 176.870 -0.261 0.000 1.004 184 L CA 0.148 54.804 54.840 -0.307 0.000 0.823 184 L CB 1.985 43.861 42.059 -0.306 0.000 1.236 184 L HN 0.524 nan 8.230 nan 0.000 0.415 185 S N 4.971 120.531 115.700 -0.233 0.000 2.400 185 S HA 0.328 4.826 4.470 0.048 0.000 0.295 185 S C 1.143 175.617 174.600 -0.210 0.000 1.113 185 S CA -0.474 57.609 58.200 -0.194 0.000 1.064 185 S CB 0.017 63.123 63.200 -0.157 0.000 0.990 185 S HN 0.795 nan 8.310 nan 0.000 0.502 186 L N 4.595 125.655 121.223 -0.272 0.000 2.095 186 L HA 0.187 4.555 4.340 0.048 0.000 0.204 186 L C 1.181 177.967 176.870 -0.140 0.000 1.080 186 L CA 0.620 55.272 54.840 -0.312 0.000 0.759 186 L CB -0.128 41.518 42.059 -0.689 0.000 0.914 186 L HN 0.693 nan 8.230 nan 0.000 0.439 187 R N -1.146 119.322 120.500 -0.053 0.000 2.629 187 R HA 0.394 4.763 4.340 0.048 0.000 0.266 187 R C -1.228 175.065 176.300 -0.011 0.000 1.051 187 R CA -0.726 55.374 56.100 0.001 0.000 0.895 187 R CB 0.959 31.299 30.300 0.067 0.000 1.246 187 R HN -0.217 nan 8.270 nan 0.000 0.459 188 N N 2.007 120.683 118.700 -0.039 0.000 2.732 188 N HA 0.189 4.958 4.740 0.048 0.000 0.230 188 N C -2.216 173.253 175.510 -0.067 0.000 1.487 188 N CA -1.502 51.501 53.050 -0.079 0.000 0.765 188 N CB 1.377 39.801 38.487 -0.105 0.000 1.384 188 N HN 0.524 nan 8.380 nan 0.000 0.530 189 P HA 0.049 nan 4.420 nan 0.000 0.221 189 P C -0.096 177.183 177.300 -0.034 0.000 1.150 189 P CA 1.032 64.115 63.100 -0.028 0.000 0.800 189 P CB 0.548 32.242 31.700 -0.010 0.000 0.787 190 D N -0.956 119.412 120.400 -0.054 0.000 2.363 190 D HA 0.167 4.836 4.640 0.048 0.000 0.214 190 D C 1.116 177.381 176.300 -0.057 0.000 1.093 190 D CA 0.340 54.313 54.000 -0.045 0.000 0.837 190 D CB -0.019 40.760 40.800 -0.035 0.000 0.948 190 D HN 0.128 nan 8.370 nan 0.000 0.507 191 G N 1.428 110.182 108.800 -0.076 0.000 2.246 191 G HA2 -0.280 3.709 3.960 0.048 0.000 0.273 191 G HA3 -0.280 3.709 3.960 0.048 0.000 0.273 191 G C 0.397 175.249 174.900 -0.080 0.000 1.055 191 G CA -0.059 45.001 45.100 -0.066 0.000 0.851 191 G HN 0.253 nan 8.290 nan 0.000 0.500 192 V N 0.385 120.211 119.914 -0.147 0.000 2.585 192 V HA 0.490 4.639 4.120 0.048 0.000 0.296 192 V C 1.147 177.174 176.094 -0.113 0.000 1.035 192 V CA 0.257 62.458 62.300 -0.165 0.000 1.084 192 V CB 1.111 32.691 31.823 -0.404 0.000 0.953 192 V HN 1.201 nan 8.190 nan 0.000 0.483 193 A N 4.375 127.166 122.820 -0.049 0.000 2.331 193 A HA 0.575 4.923 4.320 0.048 0.000 0.283 193 A C 0.512 178.081 177.584 -0.025 0.000 1.142 193 A CA -0.332 51.687 52.037 -0.028 0.000 0.812 193 A CB 0.200 19.209 19.000 0.014 0.000 1.074 193 A HN 0.809 nan 8.150 nan 0.000 0.497 194 T N 2.209 116.733 114.554 -0.049 0.000 2.913 194 T HA 0.460 4.839 4.350 0.048 0.000 0.297 194 T C 0.768 175.446 174.700 -0.037 0.000 1.029 194 T CA 0.502 62.581 62.100 -0.035 0.000 1.104 194 T CB 0.570 69.390 68.868 -0.081 0.000 0.964 194 T HN 0.889 nan 8.240 nan 0.000 0.532 195 T N 1.034 115.578 114.554 -0.018 0.000 2.925 195 T HA 0.796 5.175 4.350 0.048 0.000 0.285 195 T C -0.603 174.009 174.700 -0.147 0.000 1.021 195 T CA -0.953 61.104 62.100 -0.071 0.000 1.042 195 T CB 0.719 69.594 68.868 0.010 0.000 1.037 195 T HN 0.406 nan 8.240 nan 0.000 0.481 196 L N 0.827 121.813 121.223 -0.395 0.000 2.424 196 L HA 0.847 5.215 4.340 0.048 0.000 0.258 196 L C -0.689 175.833 176.870 -0.581 0.000 0.995 196 L CA -1.243 53.309 54.840 -0.479 0.000 0.821 196 L CB 2.334 44.066 42.059 -0.545 0.000 1.383 196 L HN 1.081 nan 8.230 nan 0.000 0.410 197 A N 0.715 123.332 122.820 -0.339 0.000 2.547 197 A HA 0.827 5.175 4.320 0.048 0.000 0.297 197 A C -0.580 176.813 177.584 -0.318 0.000 1.056 197 A CA -0.041 51.863 52.037 -0.222 0.000 0.688 197 A CB 1.651 20.459 19.000 -0.320 0.000 1.282 197 A HN 0.751 nan 8.150 nan 0.000 0.400 198 G N -0.434 108.196 108.800 -0.283 0.000 2.557 198 G HA2 0.536 4.524 3.960 0.048 0.000 0.302 198 G HA3 0.536 4.524 3.960 0.048 0.000 0.302 198 G C -0.290 174.525 174.900 -0.141 0.000 1.311 198 G CA -0.559 44.331 45.100 -0.350 0.000 1.030 198 G HN 1.112 nan 8.290 nan 0.000 0.509 199 V N 1.899 121.771 119.914 -0.071 0.000 2.585 199 V HA 0.149 4.298 4.120 0.048 0.000 0.296 199 V C -1.386 174.702 176.094 -0.009 0.000 1.035 199 V CA -0.585 61.686 62.300 -0.049 0.000 1.084 199 V CB 1.151 32.968 31.823 -0.009 0.000 0.953 199 V HN 0.592 nan 8.190 nan 0.000 0.483 200 P HA 0.225 nan 4.420 nan 0.000 0.225 200 P C 0.851 178.159 177.300 0.012 0.000 1.813 200 P CA -0.089 63.007 63.100 -0.006 0.000 1.013 200 P CB 0.350 32.030 31.700 -0.033 0.000 1.961 201 L N 0.156 121.396 121.223 0.028 0.000 2.201 201 L HA -0.119 4.249 4.340 0.048 0.000 0.212 201 L C 1.440 178.325 176.870 0.024 0.000 1.105 201 L CA 1.264 56.123 54.840 0.031 0.000 0.775 201 L CB -0.384 41.699 42.059 0.039 0.000 0.913 201 L HN 0.099 nan 8.230 nan 0.000 0.440 202 D N -0.398 120.017 120.400 0.024 0.000 2.348 202 D HA -0.114 4.554 4.640 0.048 0.000 0.216 202 D C 1.278 177.587 176.300 0.015 0.000 0.970 202 D CA 0.912 54.922 54.000 0.017 0.000 0.889 202 D CB 0.128 40.937 40.800 0.016 0.000 0.912 202 D HN 0.400 nan 8.370 nan 0.000 0.524 203 D N -0.651 119.759 120.400 0.017 0.000 2.489 203 D HA 0.084 4.753 4.640 0.048 0.000 0.231 203 D C 0.512 176.824 176.300 0.020 0.000 1.114 203 D CA -0.110 53.900 54.000 0.017 0.000 0.842 203 D CB 1.532 42.341 40.800 0.015 0.000 1.133 203 D HN 0.137 nan 8.370 nan 0.000 0.506 204 L N 4.027 125.264 121.223 0.023 0.000 2.369 204 L HA 0.076 4.444 4.340 0.048 0.000 0.279 204 L C 0.825 177.715 176.870 0.034 0.000 1.108 204 L CA -0.341 54.517 54.840 0.031 0.000 0.852 204 L CB 0.625 42.706 42.059 0.037 0.000 1.169 204 L HN 0.043 nan 8.230 nan 0.000 0.452 205 D N 2.875 123.296 120.400 0.035 0.000 2.361 205 D HA -0.089 4.580 4.640 0.048 0.000 0.239 205 D C 0.599 176.923 176.300 0.039 0.000 1.200 205 D CA -0.404 53.616 54.000 0.032 0.000 0.915 205 D CB 1.344 42.162 40.800 0.030 0.000 1.170 205 D HN 0.634 nan 8.370 nan 0.000 0.444 206 E N 0.651 120.868 120.200 0.029 0.000 2.110 206 E HA -0.246 4.133 4.350 0.048 0.000 0.193 206 E C 2.169 178.794 176.600 0.041 0.000 0.988 206 E CA 0.691 57.107 56.400 0.027 0.000 0.804 206 E CB 0.093 29.799 29.700 0.010 0.000 0.745 206 E HN 0.529 nan 8.360 nan 0.000 0.458 207 R N -0.174 120.350 120.500 0.041 0.000 2.073 207 R HA -0.110 4.259 4.340 0.048 0.000 0.234 207 R C 2.202 178.547 176.300 0.075 0.000 1.134 207 R CA 2.028 58.159 56.100 0.050 0.000 0.952 207 R CB -0.357 29.968 30.300 0.042 0.000 0.850 207 R HN 0.132 nan 8.270 nan 0.000 0.433 208 T N 1.761 116.361 114.554 0.076 0.000 2.684 208 T HA -0.171 4.207 4.350 0.048 0.000 0.267 208 T C 1.699 176.473 174.700 0.124 0.000 1.036 208 T CA 1.371 63.528 62.100 0.095 0.000 1.148 208 T CB -0.264 68.649 68.868 0.075 0.000 0.863 208 T HN 0.145 nan 8.240 nan 0.000 0.436 209 L N 1.504 122.801 121.223 0.123 0.000 2.012 209 L HA -0.120 4.249 4.340 0.048 0.000 0.210 209 L C 1.973 179.012 176.870 0.282 0.000 1.073 209 L CA 1.853 56.807 54.840 0.191 0.000 0.748 209 L CB -0.665 41.488 42.059 0.157 0.000 0.891 209 L HN 0.096 nan 8.230 nan 0.000 0.431 210 D N -0.945 119.558 120.400 0.172 0.000 2.123 210 D HA -0.184 4.485 4.640 0.048 0.000 0.196 210 D C 2.312 178.745 176.300 0.222 0.000 0.992 210 D CA 1.709 55.802 54.000 0.155 0.000 0.833 210 D CB -0.348 40.497 40.800 0.075 0.000 0.954 210 D HN 0.266 nan 8.370 nan 0.000 0.455 211 V N 0.848 120.884 119.914 0.203 0.000 2.358 211 V HA -0.182 3.967 4.120 0.048 0.000 0.246 211 V C 2.561 178.883 176.094 0.379 0.000 1.047 211 V CA 1.007 63.450 62.300 0.238 0.000 1.035 211 V CB -0.436 31.508 31.823 0.201 0.000 0.658 211 V HN 0.205 nan 8.190 nan 0.000 0.452 212 L N -1.527 119.879 121.223 0.304 0.000 2.265 212 L HA -0.110 4.258 4.340 0.048 0.000 0.215 212 L C 2.141 179.072 176.870 0.101 0.000 1.117 212 L CA 1.359 56.281 54.840 0.135 0.000 0.782 212 L CB -0.457 41.567 42.059 -0.059 0.000 0.914 212 L HN 0.266 nan 8.230 nan 0.000 0.441 213 F N -0.343 119.680 119.950 0.121 0.000 2.780 213 F HA 0.020 4.574 4.527 0.046 0.000 0.299 213 F C 1.442 177.318 175.800 0.127 0.000 1.146 213 F CA 0.230 58.289 58.000 0.098 0.000 1.428 213 F CB 0.074 39.111 39.000 0.063 0.000 1.115 213 F HN 0.112 nan 8.300 nan 0.000 0.583 214 Q N 0.082 120.074 119.800 0.321 0.000 2.221 214 Q HA 0.180 4.548 4.340 0.048 0.000 0.242 214 Q C -0.149 175.979 176.000 0.214 0.000 0.940 214 Q CA -0.540 55.395 55.803 0.219 0.000 0.896 214 Q CB 0.804 29.630 28.738 0.147 0.000 1.226 214 Q HN 0.201 nan 8.270 nan 0.000 0.463 215 E N 1.605 121.875 120.200 0.116 0.000 1.972 215 E HA 0.068 4.447 4.350 0.048 0.000 0.292 215 E C -0.218 176.371 176.600 -0.018 0.000 1.193 215 E CA 0.095 56.549 56.400 0.090 0.000 1.228 215 E CB 0.185 29.922 29.700 0.062 0.000 1.167 215 E HN 0.238 nan 8.360 nan 0.000 0.479 216 R N 1.349 121.754 120.500 -0.159 0.000 2.616 216 R HA 0.229 4.597 4.340 0.048 0.000 0.427 216 R C -0.806 174.944 176.300 -0.918 0.000 1.030 216 R CA -0.200 55.584 56.100 -0.527 0.000 1.133 216 R CB 0.536 30.450 30.300 -0.643 0.000 1.444 216 R HN 0.151 nan 8.270 nan 0.000 0.578 217 F N 0.202 120.166 119.950 0.024 0.000 2.588 217 F HA 0.538 5.094 4.527 0.048 0.000 0.314 217 F C -0.232 175.584 175.800 0.027 0.000 1.069 217 F CA -1.100 56.916 58.000 0.027 0.000 0.931 217 F CB 1.544 40.562 39.000 0.029 0.000 1.260 217 F HN -0.299 nan 8.300 nan 0.000 0.465 218 L N 2.833 124.180 121.223 0.207 0.000 2.342 218 L HA 0.758 5.127 4.340 0.048 0.000 0.271 218 L C -1.403 175.555 176.870 0.146 0.000 1.008 218 L CA -0.969 53.951 54.840 0.134 0.000 0.818 218 L CB 2.445 44.557 42.059 0.087 0.000 1.296 218 L HN 0.560 nan 8.230 nan 0.000 0.427 219 I N 2.881 123.527 120.570 0.127 0.000 2.637 219 I HA 0.294 4.493 4.170 0.048 0.000 0.285 219 I C -0.675 175.522 176.117 0.133 0.000 1.222 219 I CA -0.162 61.219 61.300 0.135 0.000 1.067 219 I CB 0.972 39.045 38.000 0.122 0.000 1.279 219 I HN 0.615 nan 8.210 nan 0.000 0.441 220 R N 7.358 127.930 120.500 0.120 0.000 2.674 220 R HA 0.739 5.107 4.340 0.048 0.000 0.266 220 R C -2.816 173.397 176.300 -0.145 0.000 1.016 220 R CA -1.916 54.204 56.100 0.032 0.000 1.062 220 R CB 0.664 31.001 30.300 0.062 0.000 1.142 220 R HN 0.230 nan 8.270 nan 0.000 0.517 221 P HA -0.019 nan 4.420 nan 0.000 0.268 221 P C -0.959 175.852 177.300 -0.816 0.000 1.205 221 P CA 0.025 62.535 63.100 -0.982 0.000 0.771 221 P CB 0.504 31.337 31.700 -1.445 0.000 0.858 222 D N 0.949 120.835 120.400 -0.856 0.000 2.398 222 D HA 0.027 4.696 4.640 0.048 0.000 0.247 222 D C 0.422 176.381 176.300 -0.567 0.000 1.227 222 D CA -0.323 52.948 54.000 -1.215 0.000 0.980 222 D CB 0.102 40.368 40.800 -0.891 0.000 1.106 222 D HN 0.145 nan 8.370 nan 0.000 0.493 223 D N -1.187 118.993 120.400 -0.366 0.000 2.348 223 D HA -0.105 4.563 4.640 0.048 0.000 0.216 223 D C 1.873 178.113 176.300 -0.099 0.000 0.970 223 D CA 0.884 54.823 54.000 -0.101 0.000 0.889 223 D CB -0.316 40.515 40.800 0.051 0.000 0.912 223 D HN 0.462 nan 8.370 nan 0.000 0.524 224 S N -0.609 114.985 115.700 -0.176 0.000 2.474 224 S HA -0.150 4.349 4.470 0.048 0.000 0.235 224 S C 1.423 175.837 174.600 -0.310 0.000 0.997 224 S CA 0.695 58.754 58.200 -0.234 0.000 0.949 224 S CB -0.363 62.649 63.200 -0.313 0.000 0.766 224 S HN 0.379 nan 8.310 nan 0.000 0.517 225 H N 0.478 119.457 119.070 -0.151 0.000 2.529 225 H HA 0.420 5.003 4.556 0.046 0.000 0.277 225 H C 0.148 175.543 175.328 0.112 0.000 1.004 225 H CA -0.174 55.820 56.048 -0.090 0.000 1.167 225 H CB 0.082 29.659 29.762 -0.309 0.000 1.445 225 H HN 0.390 nan 8.280 nan 0.000 0.554 226 L N 0.898 122.202 121.223 0.135 0.000 2.395 226 L HA 0.049 4.418 4.340 0.048 0.000 0.269 226 L C 1.744 178.656 176.870 0.069 0.000 1.133 226 L CA -0.077 54.825 54.840 0.103 0.000 0.812 226 L CB 1.232 43.306 42.059 0.026 0.000 1.125 226 L HN 0.038 nan 8.230 nan 0.000 0.452 227 Q N 1.062 120.736 119.800 -0.211 0.000 2.197 227 Q HA -0.199 4.170 4.340 0.048 0.000 0.207 227 Q C 1.903 177.815 176.000 -0.148 0.000 0.984 227 Q CA 1.310 56.822 55.803 -0.485 0.000 0.869 227 Q CB -0.077 28.304 28.738 -0.595 0.000 0.906 227 Q HN 0.645 nan 8.270 nan 0.000 0.426 228 V N 1.189 121.067 119.914 -0.061 0.000 2.913 228 V HA -0.143 4.006 4.120 0.048 0.000 0.260 228 V C 0.614 176.755 176.094 0.079 0.000 1.098 228 V CA 1.307 63.608 62.300 0.001 0.000 1.121 228 V CB -0.124 31.701 31.823 0.004 0.000 0.714 228 V HN 0.404 nan 8.190 nan 0.000 0.487 229 N N 1.114 119.881 118.700 0.112 0.000 2.238 229 N HA 0.213 4.981 4.740 0.048 0.000 0.222 229 N C -0.142 175.563 175.510 0.325 0.000 1.133 229 N CA 0.034 53.207 53.050 0.205 0.000 0.854 229 N CB 0.146 38.703 38.487 0.116 0.000 1.041 229 N HN 0.592 nan 8.380 nan 0.000 0.510 230 N N -0.565 118.325 118.700 0.317 0.000 2.545 230 N HA 0.322 5.090 4.740 0.048 0.000 0.289 230 N C -0.337 175.397 175.510 0.374 0.000 1.279 230 N CA -0.426 52.898 53.050 0.458 0.000 0.824 230 N CB 1.461 40.187 38.487 0.398 0.000 1.395 230 N HN -0.170 nan 8.380 nan 0.000 0.526 231 S N -0.124 115.812 115.700 0.394 0.000 2.617 231 S HA 0.162 4.660 4.470 0.048 0.000 0.259 231 S C 0.684 175.351 174.600 0.111 0.000 1.301 231 S CA -0.325 57.983 58.200 0.180 0.000 0.984 231 S CB 0.550 63.847 63.200 0.162 0.000 0.954 231 S HN 0.415 nan 8.310 nan 0.000 0.572 238 V N 2.257 122.266 119.914 0.157 0.000 2.759 238 V HA -0.069 4.080 4.120 0.048 0.000 0.256 238 V C 1.911 178.070 176.094 0.108 0.000 1.080 238 V CA 2.811 65.187 62.300 0.126 0.000 1.101 238 V CB -0.051 31.825 31.823 0.088 0.000 0.698 238 V HN 0.713 nan 8.190 nan 0.000 0.477 239 E N -0.255 119.973 120.200 0.046 0.000 2.268 239 E HA -0.104 4.275 4.350 0.048 0.000 0.195 239 E C 1.685 178.246 176.600 -0.066 0.000 0.995 239 E CA 1.045 57.430 56.400 -0.024 0.000 0.836 239 E CB -0.304 29.341 29.700 -0.091 0.000 0.763 239 E HN 0.743 nan 8.360 nan 0.000 0.491 240 F N 1.129 121.134 119.950 0.092 0.000 2.451 240 F HA -0.090 4.467 4.527 0.051 0.000 0.299 240 F C 2.075 177.902 175.800 0.045 0.000 1.101 240 F CA 0.601 58.640 58.000 0.066 0.000 1.436 240 F CB 0.145 39.178 39.000 0.056 0.000 1.074 240 F HN -0.001 nan 8.300 nan 0.000 0.553 241 E N 0.087 120.404 120.200 0.196 0.000 2.106 241 E HA -0.138 4.241 4.350 0.048 0.000 0.192 241 E C 2.583 179.241 176.600 0.097 0.000 0.984 241 E CA 1.173 57.650 56.400 0.128 0.000 0.806 241 E CB -0.813 28.950 29.700 0.105 0.000 0.750 241 E HN 0.453 nan 8.360 nan 0.000 0.458 242 G N 1.536 110.392 108.800 0.095 0.000 2.408 242 G HA2 -0.173 3.815 3.960 0.048 0.000 0.217 242 G HA3 -0.173 3.815 3.960 0.048 0.000 0.217 242 G C 1.606 176.548 174.900 0.070 0.000 1.150 242 G CA 0.236 45.393 45.100 0.096 0.000 0.776 242 G HN 0.108 nan 8.290 nan 0.000 0.542 243 I N 1.937 122.527 120.570 0.034 0.000 2.226 243 I HA -0.122 4.077 4.170 0.048 0.000 0.245 243 I C 3.257 179.343 176.117 -0.051 0.000 1.100 243 I CA 1.181 62.431 61.300 -0.083 0.000 1.374 243 I CB -1.345 36.615 38.000 -0.066 0.000 1.057 243 I HN 0.256 nan 8.210 nan 0.000 0.413 244 A N 0.428 123.265 122.820 0.028 0.000 1.908 244 A HA -0.258 4.090 4.320 0.048 0.000 0.218 244 A C 2.263 179.857 177.584 0.018 0.000 1.181 244 A CA 1.679 53.731 52.037 0.025 0.000 0.627 244 A CB -0.726 18.305 19.000 0.052 0.000 0.818 244 A HN 0.527 nan 8.150 nan 0.000 0.445 245 Q N -0.796 119.024 119.800 0.033 0.000 2.124 245 Q HA -0.089 4.279 4.340 0.048 0.000 0.202 245 Q C 2.357 178.376 176.000 0.032 0.000 0.977 245 Q CA 1.405 57.231 55.803 0.037 0.000 0.850 245 Q CB -0.373 28.397 28.738 0.052 0.000 0.901 245 Q HN 0.696 nan 8.270 nan 0.000 0.429 246 A N 0.715 123.552 122.820 0.027 0.000 2.014 246 A HA 0.013 4.362 4.320 0.048 0.000 0.218 246 A C 2.184 179.766 177.584 -0.004 0.000 1.163 246 A CA 1.320 53.380 52.037 0.037 0.000 0.652 246 A CB -0.449 18.601 19.000 0.084 0.000 0.808 246 A HN 0.373 nan 8.150 nan 0.000 0.449 247 A N -0.079 122.716 122.820 -0.042 0.000 1.898 247 A HA -0.052 4.297 4.320 0.048 0.000 0.214 247 A C 1.732 179.319 177.584 0.004 0.000 1.183 247 A CA 1.583 53.601 52.037 -0.031 0.000 0.622 247 A CB -0.312 18.660 19.000 -0.047 0.000 0.824 247 A HN 0.401 nan 8.150 nan 0.000 0.444 248 D N -0.561 119.844 120.400 0.008 0.000 2.162 248 D HA 0.017 4.686 4.640 0.048 0.000 0.203 248 D C 0.639 176.950 176.300 0.018 0.000 0.967 248 D CA 0.911 54.919 54.000 0.014 0.000 0.840 248 D CB -0.003 40.806 40.800 0.015 0.000 0.972 248 D HN 0.337 nan 8.370 nan 0.000 0.482 249 R N 0.774 121.287 120.500 0.022 0.000 2.681 249 R HA 0.243 4.611 4.340 0.048 0.000 0.277 249 R C -2.474 173.845 176.300 0.032 0.000 1.563 249 R CA -1.080 55.035 56.100 0.025 0.000 1.673 249 R CB 1.734 32.049 30.300 0.024 0.000 1.258 249 R HN 0.061 nan 8.270 nan 0.000 0.650 250 P HA -0.033 nan 4.420 nan 0.000 0.271 250 P C -0.646 176.677 177.300 0.039 0.000 1.216 250 P CA -0.081 63.047 63.100 0.047 0.000 0.776 250 P CB 0.822 32.556 31.700 0.056 0.000 0.881 251 E N 3.917 124.141 120.200 0.039 0.000 2.266 251 E HA 0.465 4.843 4.350 0.048 0.000 0.277 251 E C -2.450 174.172 176.600 0.036 0.000 1.018 251 E CA -2.583 53.835 56.400 0.030 0.000 0.840 251 E CB -0.085 29.629 29.700 0.023 0.000 1.082 251 E HN 0.260 nan 8.360 nan 0.000 0.395 252 P HA 0.018 nan 4.420 nan 0.000 0.271 252 P C -0.743 176.589 177.300 0.053 0.000 1.216 252 P CA -0.278 62.842 63.100 0.033 0.000 0.771 252 P CB 0.857 32.554 31.700 -0.006 0.000 0.864 253 V N -0.418 119.557 119.914 0.101 0.000 3.130 253 V HA 0.918 5.067 4.120 0.048 0.000 0.310 253 V C -0.408 175.815 176.094 0.215 0.000 1.158 253 V CA -1.558 60.809 62.300 0.111 0.000 1.029 253 V CB 1.591 33.457 31.823 0.071 0.000 1.057 253 V HN 0.573 nan 8.190 nan 0.000 0.436 254 A N 1.078 123.995 122.820 0.163 0.000 2.304 254 A HA 0.740 5.088 4.320 0.048 0.000 0.271 254 A C 0.686 178.283 177.584 0.022 0.000 1.091 254 A CA -0.393 51.753 52.037 0.181 0.000 0.812 254 A CB 0.361 19.411 19.000 0.083 0.000 1.056 254 A HN 0.956 nan 8.150 nan 0.000 0.489 255 I N -0.350 120.114 120.570 -0.176 0.000 2.731 255 I HA 0.060 4.259 4.170 0.048 0.000 0.260 255 I C 0.048 175.991 176.117 -0.290 0.000 1.138 255 I CA 0.719 61.836 61.300 -0.305 0.000 1.461 255 I CB 0.008 37.661 38.000 -0.579 0.000 1.128 255 I HN 0.409 nan 8.210 nan 0.000 0.438 256 L N 0.615 121.578 121.223 -0.433 0.000 2.334 256 L HA 0.455 4.824 4.340 0.048 0.000 0.276 256 L C -0.241 176.127 176.870 -0.837 0.000 1.014 256 L CA -0.417 53.998 54.840 -0.707 0.000 0.815 256 L CB 1.780 43.164 42.059 -1.124 0.000 1.268 256 L HN 0.115 nan 8.230 nan 0.000 0.428 257 T N -1.427 112.817 114.554 -0.516 0.000 2.865 257 T HA 0.847 5.226 4.350 0.048 0.000 0.294 257 T C 0.136 174.896 174.700 0.099 0.000 1.119 257 T CA -0.070 61.955 62.100 -0.125 0.000 1.007 257 T CB 2.052 70.917 68.868 -0.004 0.000 1.225 257 T HN 1.067 nan 8.240 nan 0.000 0.515 258 G N 1.235 110.184 108.800 0.248 0.000 2.498 258 G HA2 -0.137 3.852 3.960 0.048 0.000 0.251 258 G HA3 -0.137 3.852 3.960 0.048 0.000 0.251 258 G C -0.491 174.585 174.900 0.293 0.000 1.170 258 G CA 0.237 45.428 45.100 0.151 0.000 0.944 258 G HN 1.345 nan 8.290 nan 0.000 0.567 259 H N 2.507 121.612 119.070 0.059 0.000 2.690 259 H HA 0.556 5.140 4.556 0.047 0.000 0.314 259 H C 2.045 177.448 175.328 0.125 0.000 1.069 259 H CA -0.274 55.800 56.048 0.044 0.000 1.436 259 H CB 0.758 30.521 29.762 0.001 0.000 1.462 259 H HN 0.458 nan 8.280 nan 0.000 0.511 260 R N 3.561 124.028 120.500 -0.055 0.000 2.152 260 R HA -0.056 4.312 4.340 0.048 0.000 0.232 260 R C 1.443 177.625 176.300 -0.196 0.000 1.117 260 R CA 1.112 57.125 56.100 -0.145 0.000 0.981 260 R CB -0.360 29.768 30.300 -0.287 0.000 0.870 260 R HN 0.622 nan 8.270 nan 0.000 0.451 261 A N 0.249 122.702 122.820 -0.613 0.000 2.238 261 A HA 0.344 4.692 4.320 0.048 0.000 0.208 261 A C 0.927 178.374 177.584 -0.227 0.000 1.177 261 A CA 0.811 52.576 52.037 -0.453 0.000 0.804 261 A CB 0.341 19.008 19.000 -0.554 0.000 0.823 261 A HN 0.205 nan 8.150 nan 0.000 0.482 262 A N 0.060 122.796 122.820 -0.140 0.000 3.411 262 A HA 0.554 4.903 4.320 0.048 0.000 0.238 262 A C -3.151 174.494 177.584 0.101 0.000 1.140 262 A CA -0.829 51.243 52.037 0.059 0.000 0.980 262 A CB 0.110 19.196 19.000 0.142 0.000 1.371 262 A HN 0.132 nan 8.150 nan 0.000 0.700 263 P HA 0.303 nan 4.420 nan 0.000 0.274 263 P C -0.251 177.128 177.300 0.132 0.000 1.231 263 P CA 0.254 63.419 63.100 0.108 0.000 0.790 263 P CB 0.339 32.079 31.700 0.067 0.000 0.951 264 H N 0.105 119.168 119.070 -0.011 0.000 2.505 264 H HA 0.462 5.043 4.556 0.041 0.000 0.351 264 H C -0.502 174.754 175.328 -0.120 0.000 1.151 264 H CA -0.823 55.195 56.048 -0.050 0.000 1.339 264 H CB 0.969 30.713 29.762 -0.031 0.000 1.483 264 H HN 0.244 nan 8.280 nan 0.000 0.558 265 L N 2.205 123.434 121.223 0.011 0.000 2.362 265 L HA 0.387 4.755 4.340 0.048 0.000 0.275 265 L C -0.853 175.982 176.870 -0.059 0.000 0.998 265 L CA -0.498 54.302 54.840 -0.066 0.000 0.820 265 L CB 1.514 43.527 42.059 -0.076 0.000 1.270 265 L HN 0.611 nan 8.230 nan 0.000 0.415 266 R N 4.711 125.171 120.500 -0.066 0.000 2.575 266 R HA 0.759 5.127 4.340 0.048 0.000 0.292 266 R C -2.306 173.985 176.300 -0.014 0.000 1.246 266 R CA -0.332 55.748 56.100 -0.033 0.000 0.973 266 R CB 1.509 31.785 30.300 -0.041 0.000 1.187 266 R HN 0.599 nan 8.270 nan 0.000 0.478 267 V N 2.775 122.721 119.914 0.053 0.000 3.225 267 V HA 0.437 4.585 4.120 0.048 0.000 0.293 267 V C -2.059 174.154 176.094 0.198 0.000 1.405 267 V CA -0.670 61.696 62.300 0.110 0.000 1.038 267 V CB 2.403 34.307 31.823 0.136 0.000 1.123 267 V HN 0.803 nan 8.190 nan 0.000 0.447 268 D N 2.602 123.106 120.400 0.174 0.000 2.788 268 D HA 0.419 5.087 4.640 0.048 0.000 0.247 268 D C 0.824 177.081 176.300 -0.072 0.000 1.236 268 D CA 0.313 54.402 54.000 0.149 0.000 0.898 268 D CB 2.302 43.215 40.800 0.190 0.000 1.401 268 D HN 0.794 nan 8.370 nan 0.000 0.549 269 G N 2.565 111.086 108.800 -0.466 0.000 2.498 269 G HA2 -0.187 3.801 3.960 0.048 0.000 0.219 269 G HA3 -0.187 3.801 3.960 0.048 0.000 0.219 269 G C 0.829 175.396 174.900 -0.556 0.000 1.119 269 G CA 0.525 44.984 45.100 -1.068 0.000 0.766 269 G HN 0.517 nan 8.290 nan 0.000 0.552 270 D N -1.193 118.990 120.400 -0.363 0.000 2.473 270 D HA 0.131 4.799 4.640 0.048 0.000 0.230 270 D C 0.599 176.608 176.300 -0.484 0.000 1.097 270 D CA -0.054 53.698 54.000 -0.414 0.000 0.861 270 D CB 0.382 40.892 40.800 -0.484 0.000 1.114 270 D HN 0.352 nan 8.370 nan 0.000 0.500 271 F N 0.765 120.633 119.950 -0.136 0.000 2.683 271 F HA 0.258 4.815 4.527 0.049 0.000 0.306 271 F C 0.591 176.371 175.800 -0.034 0.000 1.102 271 F CA -0.119 57.831 58.000 -0.083 0.000 1.244 271 F CB 0.883 39.831 39.000 -0.087 0.000 1.029 271 F HN -0.355 nan 8.300 nan 0.000 0.545 272 S N 0.617 116.370 115.700 0.088 0.000 2.593 272 S HA 0.905 5.404 4.470 0.048 0.000 0.297 272 S C -0.245 174.406 174.600 0.085 0.000 1.112 272 S CA -0.552 57.709 58.200 0.101 0.000 1.043 272 S CB 1.852 65.107 63.200 0.092 0.000 1.054 272 S HN 0.179 nan 8.310 nan 0.000 0.516 273 A N 2.443 125.344 122.820 0.135 0.000 2.610 273 A HA 0.861 5.210 4.320 0.048 0.000 0.291 273 A C -3.159 174.536 177.584 0.186 0.000 1.086 273 A CA -1.605 50.505 52.037 0.122 0.000 0.677 273 A CB 1.004 20.045 19.000 0.068 0.000 1.278 273 A HN 0.513 nan 8.150 nan 0.000 0.414 274 P HA 0.438 nan 4.420 nan 0.000 0.274 274 P C 0.160 177.444 177.300 -0.026 0.000 1.237 274 P CA 0.227 63.354 63.100 0.045 0.000 0.793 274 P CB 0.812 32.521 31.700 0.014 0.000 0.977 275 A N 1.370 124.114 122.820 -0.128 0.000 2.507 275 A HA 0.008 4.356 4.320 0.048 0.000 0.235 275 A C 0.594 178.143 177.584 -0.059 0.000 1.070 275 A CA 0.028 52.011 52.037 -0.089 0.000 0.768 275 A CB -0.663 18.258 19.000 -0.132 0.000 1.011 275 A HN 0.588 nan 8.150 nan 0.000 0.502 276 E N 0.861 121.040 120.200 -0.035 0.000 2.585 276 E HA 0.304 4.683 4.350 0.048 0.000 0.252 276 E C 1.268 177.852 176.600 -0.027 0.000 0.981 276 E CA 1.527 57.913 56.400 -0.023 0.000 0.943 276 E CB -0.567 29.124 29.700 -0.015 0.000 0.923 276 E HN 1.741 nan 8.360 nan 0.000 0.486 277 G N 4.458 113.245 108.800 -0.021 0.000 2.175 277 G HA2 -0.327 3.662 3.960 0.048 0.000 0.265 277 G HA3 -0.327 3.662 3.960 0.048 0.000 0.265 277 G C 0.068 174.952 174.900 -0.027 0.000 0.979 277 G CA 0.339 45.427 45.100 -0.019 0.000 0.663 277 G HN 0.692 nan 8.290 nan 0.000 0.533 278 D N 0.724 121.097 120.400 -0.044 0.000 2.453 278 D HA 0.317 4.985 4.640 0.048 0.000 0.223 278 D C 1.476 177.751 176.300 -0.042 0.000 1.183 278 D CA -0.218 53.745 54.000 -0.060 0.000 0.933 278 D CB 0.048 40.778 40.800 -0.117 0.000 1.038 278 D HN 0.559 nan 8.370 nan 0.000 0.513 279 E N 1.867 122.056 120.200 -0.018 0.000 2.208 279 E HA -0.154 4.225 4.350 0.048 0.000 0.193 279 E C 1.349 177.957 176.600 0.014 0.000 0.988 279 E CA 0.464 56.864 56.400 0.001 0.000 0.828 279 E CB 0.388 30.092 29.700 0.005 0.000 0.763 279 E HN 0.596 nan 8.360 nan 0.000 0.478 280 E N 0.849 121.053 120.200 0.006 0.000 2.072 280 E HA -0.178 4.200 4.350 0.048 0.000 0.191 280 E C 2.064 178.693 176.600 0.047 0.000 0.985 280 E CA 0.927 57.342 56.400 0.025 0.000 0.801 280 E CB -0.027 29.683 29.700 0.016 0.000 0.750 280 E HN 0.205 nan 8.360 nan 0.000 0.452 281 A N 1.273 124.085 122.820 -0.013 0.000 1.908 281 A HA -0.164 4.185 4.320 0.048 0.000 0.218 281 A C 2.406 180.086 177.584 0.161 0.000 1.181 281 A CA 1.952 53.973 52.037 -0.026 0.000 0.627 281 A CB -0.879 17.857 19.000 -0.440 0.000 0.818 281 A HN 0.422 nan 8.150 nan 0.000 0.445 282 A N -0.149 122.720 122.820 0.081 0.000 1.883 282 A HA 0.119 4.468 4.320 0.048 0.000 0.217 282 A C 2.531 180.188 177.584 0.122 0.000 1.186 282 A CA 2.277 54.380 52.037 0.109 0.000 0.624 282 A CB -1.091 17.942 19.000 0.055 0.000 0.822 282 A HN 1.120 nan 8.150 nan 0.000 0.444 283 A N -0.195 122.683 122.820 0.097 0.000 1.902 283 A HA 0.132 4.480 4.320 0.048 0.000 0.217 283 A C 2.515 180.165 177.584 0.110 0.000 1.181 283 A CA 2.228 54.317 52.037 0.087 0.000 0.623 283 A CB -1.034 18.006 19.000 0.067 0.000 0.818 283 A HN 1.089 nan 8.150 nan 0.000 0.443 284 A N -0.605 122.305 122.820 0.151 0.000 1.902 284 A HA -0.018 4.331 4.320 0.048 0.000 0.217 284 A C 2.132 179.798 177.584 0.137 0.000 1.181 284 A CA 1.736 53.868 52.037 0.159 0.000 0.623 284 A CB -0.596 18.546 19.000 0.236 0.000 0.818 284 A HN 0.720 nan 8.150 nan 0.000 0.443 285 L N 0.166 121.508 121.223 0.199 0.000 2.056 285 L HA 0.023 4.392 4.340 0.048 0.000 0.207 285 L C 2.347 179.286 176.870 0.115 0.000 1.078 285 L CA 2.275 57.194 54.840 0.133 0.000 0.749 285 L CB -1.130 41.061 42.059 0.220 0.000 0.901 285 L HN 0.285 nan 8.230 nan 0.000 0.433 286 G N -1.771 107.097 108.800 0.113 0.000 2.418 286 G HA2 -0.253 3.736 3.960 0.048 0.000 0.217 286 G HA3 -0.253 3.736 3.960 0.048 0.000 0.217 286 G C 1.442 176.395 174.900 0.088 0.000 1.158 286 G CA 1.206 46.362 45.100 0.093 0.000 0.771 286 G HN 0.431 nan 8.290 nan 0.000 0.545 287 T N 0.954 115.555 114.554 0.079 0.000 2.777 287 T HA -0.097 4.281 4.350 0.048 0.000 0.266 287 T C 2.252 176.986 174.700 0.057 0.000 1.040 287 T CA 1.121 63.259 62.100 0.063 0.000 1.141 287 T CB -0.231 68.671 68.868 0.058 0.000 0.868 287 T HN 0.124 nan 8.240 nan 0.000 0.444 288 L N 1.306 122.562 121.223 0.054 0.000 2.042 288 L HA -0.048 4.321 4.340 0.048 0.000 0.210 288 L C 2.486 179.399 176.870 0.070 0.000 1.076 288 L CA 1.719 56.575 54.840 0.028 0.000 0.749 288 L CB -0.437 41.621 42.059 -0.001 0.000 0.893 288 L HN 0.086 nan 8.230 nan 0.000 0.432 289 R N -0.488 120.119 120.500 0.179 0.000 2.083 289 R HA -0.177 4.191 4.340 0.048 0.000 0.237 289 R C 2.298 178.739 176.300 0.236 0.000 1.137 289 R CA 1.853 58.159 56.100 0.343 0.000 0.951 289 R CB -0.358 30.108 30.300 0.277 0.000 0.851 289 R HN 0.402 nan 8.270 nan 0.000 0.434 290 K N 0.545 121.026 120.400 0.136 0.000 2.063 290 K HA -0.135 4.214 4.320 0.048 0.000 0.208 290 K C 2.167 178.803 176.600 0.059 0.000 1.048 290 K CA 1.223 57.568 56.287 0.097 0.000 0.928 290 K CB -0.166 32.377 32.500 0.072 0.000 0.713 290 K HN 0.195 nan 8.250 nan 0.000 0.442 291 L N 0.605 121.843 121.223 0.026 0.000 2.109 291 L HA -0.113 4.256 4.340 0.048 0.000 0.207 291 L C 2.335 179.161 176.870 -0.073 0.000 1.086 291 L CA 0.815 55.648 54.840 -0.011 0.000 0.760 291 L CB -0.281 41.769 42.059 -0.015 0.000 0.910 291 L HN 0.148 nan 8.230 nan 0.000 0.437 292 I N -0.310 120.159 120.570 -0.167 0.000 2.353 292 I HA -0.250 3.949 4.170 0.048 0.000 0.248 292 I C 2.030 177.973 176.117 -0.291 0.000 1.119 292 I CA 0.967 62.026 61.300 -0.402 0.000 1.417 292 I CB -0.322 37.091 38.000 -0.979 0.000 1.078 292 I HN 0.232 nan 8.210 nan 0.000 0.421 293 D N 1.271 121.650 120.400 -0.035 0.000 2.123 293 D HA -0.166 4.502 4.640 0.048 0.000 0.196 293 D C 2.190 178.525 176.300 0.058 0.000 0.992 293 D CA 1.608 55.681 54.000 0.122 0.000 0.833 293 D CB -0.087 40.841 40.800 0.213 0.000 0.954 293 D HN 0.344 nan 8.370 nan 0.000 0.455 294 A N 0.270 123.111 122.820 0.035 0.000 2.066 294 A HA -0.052 4.296 4.320 0.048 0.000 0.218 294 A C 2.059 179.668 177.584 0.042 0.000 1.157 294 A CA 1.572 53.633 52.037 0.041 0.000 0.670 294 A CB -0.085 18.936 19.000 0.035 0.000 0.804 294 A HN 0.275 nan 8.150 nan 0.000 0.453 295 S N -1.559 114.152 115.700 0.018 0.000 2.559 295 S HA 0.330 4.829 4.470 0.048 0.000 0.226 295 S C 0.245 174.915 174.600 0.117 0.000 1.000 295 S CA -0.451 57.786 58.200 0.063 0.000 0.948 295 S CB -0.490 62.737 63.200 0.045 0.000 0.870 295 S HN 0.249 nan 8.310 nan 0.000 0.497 296 L N 3.607 124.850 121.223 0.033 0.000 2.525 296 L HA 0.284 4.653 4.340 0.048 0.000 0.278 296 L C -0.367 176.587 176.870 0.139 0.000 1.218 296 L CA 0.212 55.054 54.840 0.003 0.000 0.878 296 L CB -0.163 41.888 42.059 -0.013 0.000 1.127 296 L HN 0.488 nan 8.230 nan 0.000 0.492 297 Y N 1.345 121.701 120.300 0.095 0.000 2.665 297 Y HA 0.757 5.334 4.550 0.046 0.000 0.336 297 Y C -0.776 175.209 175.900 0.141 0.000 1.085 297 Y CA -1.333 56.846 58.100 0.131 0.000 1.096 297 Y CB 0.935 39.499 38.460 0.172 0.000 1.301 297 Y HN 0.562 nan 8.280 nan 0.000 0.493 298 E N 1.266 121.666 120.200 0.332 0.000 2.191 298 E HA 0.520 4.899 4.350 0.048 0.000 0.274 298 E C -1.883 174.867 176.600 0.251 0.000 0.948 298 E CA -1.095 55.417 56.400 0.186 0.000 0.802 298 E CB 2.646 32.437 29.700 0.151 0.000 1.137 298 E HN 0.584 nan 8.360 nan 0.000 0.397 299 L N 2.994 124.236 121.223 0.031 0.000 2.406 299 L HA 0.326 4.694 4.340 0.048 0.000 0.270 299 L C -1.566 175.223 176.870 -0.135 0.000 0.982 299 L CA -0.730 54.012 54.840 -0.163 0.000 0.843 299 L CB 1.687 43.490 42.059 -0.427 0.000 1.225 299 L HN 0.287 nan 8.230 nan 0.000 0.412 300 V N 6.623 126.484 119.914 -0.088 0.000 2.385 300 V HA 0.311 4.460 4.120 0.048 0.000 0.269 300 V C 0.305 176.331 176.094 -0.113 0.000 1.043 300 V CA -0.364 61.889 62.300 -0.078 0.000 0.906 300 V CB 1.168 32.974 31.823 -0.028 0.000 0.995 300 V HN 0.596 nan 8.190 nan 0.000 0.467 301 L N 4.635 125.778 121.223 -0.133 0.000 2.302 301 L HA 0.338 4.706 4.340 0.048 0.000 0.285 301 L C 0.385 177.187 176.870 -0.113 0.000 1.090 301 L CA -0.268 54.487 54.840 -0.142 0.000 0.866 301 L CB 0.339 42.295 42.059 -0.171 0.000 1.244 301 L HN 0.580 nan 8.230 nan 0.000 0.435 302 D N 2.220 122.568 120.400 -0.088 0.000 2.360 302 D HA -0.037 4.632 4.640 0.048 0.000 0.242 302 D C 0.217 176.469 176.300 -0.080 0.000 1.184 302 D CA -0.123 53.835 54.000 -0.070 0.000 0.930 302 D CB 0.781 41.554 40.800 -0.045 0.000 1.161 302 D HN 0.413 nan 8.370 nan 0.000 0.447 303 Q N 0.609 120.368 119.800 -0.069 0.000 2.398 303 Q HA 0.131 4.500 4.340 0.048 0.000 0.329 303 Q C 0.849 176.802 176.000 -0.078 0.000 1.079 303 Q CA 1.113 56.871 55.803 -0.075 0.000 1.041 303 Q CB -0.198 28.509 28.738 -0.052 0.000 1.084 303 Q HN 0.738 nan 8.270 nan 0.000 0.386 304 G N 3.413 112.150 108.800 -0.105 0.000 2.199 304 G HA2 -0.211 3.777 3.960 0.048 0.000 0.254 304 G HA3 -0.211 3.777 3.960 0.048 0.000 0.254 304 G C -0.540 174.291 174.900 -0.115 0.000 0.982 304 G CA 0.091 45.130 45.100 -0.103 0.000 0.632 304 G HN 0.711 nan 8.290 nan 0.000 0.529 305 D N 0.338 120.665 120.400 -0.122 0.000 2.302 305 D HA 0.535 5.204 4.640 0.048 0.000 0.248 305 D C 0.354 176.530 176.300 -0.207 0.000 1.094 305 D CA 0.070 53.991 54.000 -0.132 0.000 0.897 305 D CB 1.976 42.705 40.800 -0.120 0.000 1.200 305 D HN 0.212 nan 8.370 nan 0.000 0.429 306 V N 0.893 120.668 119.914 -0.231 0.000 2.540 306 V HA 0.723 4.871 4.120 0.048 0.000 0.302 306 V C -0.052 175.836 176.094 -0.342 0.000 1.035 306 V CA -0.889 61.192 62.300 -0.364 0.000 0.873 306 V CB 1.659 33.192 31.823 -0.483 0.000 0.992 306 V HN 0.688 nan 8.190 nan 0.000 0.428 307 A N 4.055 126.590 122.820 -0.474 0.000 2.355 307 A HA 0.922 5.271 4.320 0.048 0.000 0.317 307 A C -1.298 175.909 177.584 -0.628 0.000 1.094 307 A CA -0.373 51.433 52.037 -0.385 0.000 0.764 307 A CB 0.967 19.790 19.000 -0.295 0.000 1.230 307 A HN 0.632 nan 8.150 nan 0.000 0.448 308 F N 2.352 122.295 119.950 -0.012 0.000 2.366 308 F HA 0.435 4.999 4.527 0.061 0.000 0.366 308 F C 0.108 175.955 175.800 0.078 0.000 1.096 308 F CA -0.353 57.658 58.000 0.018 0.000 1.060 308 F CB 1.244 40.236 39.000 -0.014 0.000 1.282 308 F HN 0.356 nan 8.300 nan 0.000 0.450 309 I N 2.850 123.499 120.570 0.130 0.000 2.441 309 I HA 0.084 4.283 4.170 0.048 0.000 0.287 309 I C 0.307 176.524 176.117 0.168 0.000 1.049 309 I CA -0.334 61.019 61.300 0.088 0.000 1.381 309 I CB 0.686 38.624 38.000 -0.103 0.000 1.409 309 I HN 0.436 nan 8.210 nan 0.000 0.523 310 D N 5.788 126.283 120.400 0.158 0.000 2.359 310 D HA -0.032 4.637 4.640 0.048 0.000 0.250 310 D C 0.663 176.897 176.300 -0.110 0.000 1.264 310 D CA 0.155 54.151 54.000 -0.006 0.000 0.911 310 D CB 0.353 41.188 40.800 0.058 0.000 1.056 310 D HN 0.416 nan 8.370 nan 0.000 0.499 311 N N 2.933 121.525 118.700 -0.180 0.000 2.521 311 N HA -0.031 4.738 4.740 0.048 0.000 0.188 311 N C 1.208 176.622 175.510 -0.160 0.000 1.146 311 N CA 0.499 53.485 53.050 -0.106 0.000 0.893 311 N CB 0.228 38.684 38.487 -0.051 0.000 0.975 311 N HN 0.256 nan 8.380 nan 0.000 0.451 312 R N -0.782 119.545 120.500 -0.289 0.000 2.156 312 R HA 0.299 4.668 4.340 0.048 0.000 0.207 312 R C 1.705 177.837 176.300 -0.280 0.000 1.040 312 R CA 0.674 56.530 56.100 -0.407 0.000 1.013 312 R CB 0.232 29.989 30.300 -0.906 0.000 0.931 312 R HN 0.113 nan 8.270 nan 0.000 0.465 313 R N -0.657 119.733 120.500 -0.184 0.000 2.237 313 R HA 0.362 4.731 4.340 0.048 0.000 0.195 313 R C -0.121 176.103 176.300 -0.127 0.000 0.956 313 R CA 0.601 56.669 56.100 -0.054 0.000 1.029 313 R CB 0.835 31.174 30.300 0.065 0.000 0.972 313 R HN 0.035 nan 8.270 nan 0.000 0.493 314 A N 0.698 123.433 122.820 -0.141 0.000 2.475 314 A HA 0.539 4.887 4.320 0.048 0.000 0.301 314 A C -0.484 177.037 177.584 -0.104 0.000 1.059 314 A CA -0.767 51.147 52.037 -0.205 0.000 0.710 314 A CB 1.478 20.358 19.000 -0.200 0.000 1.288 314 A HN -0.008 nan 8.150 nan 0.000 0.408 315 V N 0.476 120.311 119.914 -0.131 0.000 2.837 315 V HA 0.883 5.032 4.120 0.048 0.000 0.310 315 V C -0.136 175.925 176.094 -0.055 0.000 1.059 315 V CA -0.400 61.859 62.300 -0.070 0.000 1.004 315 V CB 1.382 33.194 31.823 -0.018 0.000 1.045 315 V HN 1.254 nan 8.190 nan 0.000 0.465 316 H N 0.926 119.917 119.070 -0.132 0.000 2.985 316 H HA 0.917 5.502 4.556 0.048 0.000 0.360 316 H C -0.365 174.905 175.328 -0.096 0.000 1.221 316 H CA -0.275 55.694 56.048 -0.132 0.000 1.121 316 H CB 1.835 31.505 29.762 -0.153 0.000 1.854 316 H HN 1.121 nan 8.280 nan 0.000 0.551 317 G N 0.101 108.890 108.800 -0.019 0.000 2.664 317 G HA2 0.450 4.438 3.960 0.048 0.000 0.303 317 G HA3 0.450 4.438 3.960 0.048 0.000 0.303 317 G C -1.514 173.451 174.900 0.109 0.000 1.243 317 G CA -1.020 44.106 45.100 0.043 0.000 0.826 317 G HN 0.703 nan 8.290 nan 0.000 0.498 318 R N 0.309 120.879 120.500 0.116 0.000 2.535 318 R HA 0.355 4.724 4.340 0.048 0.000 0.274 318 R C -0.703 175.672 176.300 0.124 0.000 1.090 318 R CA -0.783 55.384 56.100 0.111 0.000 0.930 318 R CB 1.575 31.955 30.300 0.133 0.000 1.223 318 R HN 0.494 nan 8.270 nan 0.000 0.441 319 R N 1.284 121.851 120.500 0.112 0.000 2.734 319 R HA 0.163 4.531 4.340 0.048 0.000 0.266 319 R C -0.023 176.393 176.300 0.193 0.000 1.044 319 R CA 0.218 56.393 56.100 0.126 0.000 1.128 319 R CB 0.304 30.664 30.300 0.100 0.000 1.010 319 R HN 0.694 nan 8.270 nan 0.000 0.461 320 A N 2.819 125.723 122.820 0.141 0.000 2.498 320 A HA 0.365 4.713 4.320 0.048 0.000 0.239 320 A C -0.117 177.598 177.584 0.217 0.000 1.068 320 A CA 0.208 52.312 52.037 0.112 0.000 0.766 320 A CB -0.273 18.753 19.000 0.045 0.000 1.003 320 A HN 0.600 nan 8.150 nan 0.000 0.497 321 F N -0.863 119.067 119.950 -0.033 0.000 2.668 321 F HA 0.562 5.118 4.527 0.047 0.000 0.309 321 F C -0.650 175.108 175.800 -0.070 0.000 1.117 321 F CA -1.217 56.758 58.000 -0.042 0.000 0.951 321 F CB 1.376 40.351 39.000 -0.042 0.000 1.323 321 F HN 0.371 nan 8.300 nan 0.000 0.451 322 Q N 3.814 123.635 119.800 0.035 0.000 2.314 322 Q HA 0.355 4.723 4.340 0.048 0.000 0.257 322 Q C -2.447 173.498 176.000 -0.092 0.000 0.975 322 Q CA -1.831 53.913 55.803 -0.100 0.000 0.933 322 Q CB 1.487 30.212 28.738 -0.023 0.000 1.195 322 Q HN 0.427 nan 8.270 nan 0.000 0.426 323 P HA 0.166 nan 4.420 nan 0.000 0.274 323 P C -0.043 177.002 177.300 -0.424 0.000 1.231 323 P CA -0.122 62.711 63.100 -0.445 0.000 0.790 323 P CB 1.362 32.473 31.700 -0.981 0.000 0.951 324 R N 0.711 121.007 120.500 -0.341 0.000 2.074 324 R HA 0.052 4.421 4.340 0.048 0.000 0.218 324 R C 0.185 176.424 176.300 -0.103 0.000 1.137 324 R CA 0.451 56.454 56.100 -0.162 0.000 0.998 324 R CB -0.541 29.731 30.300 -0.046 0.000 0.895 324 R HN 0.368 nan 8.270 nan 0.000 0.442 325 Y N 1.175 121.488 120.300 0.022 0.000 3.929 325 Y HA -0.195 4.383 4.550 0.047 0.000 0.225 325 Y C 0.150 176.049 175.900 -0.003 0.000 1.200 325 Y CA 0.633 58.732 58.100 -0.000 0.000 1.791 325 Y CB -2.505 35.949 38.460 -0.011 0.000 1.561 325 Y HN 0.431 nan 8.280 nan 0.000 0.657 326 D N -1.530 118.936 120.400 0.110 0.000 2.479 326 D HA 0.423 5.091 4.640 0.048 0.000 0.218 326 D C 1.725 178.054 176.300 0.049 0.000 1.177 326 D CA 0.533 54.574 54.000 0.068 0.000 0.830 326 D CB 0.233 41.061 40.800 0.047 0.000 1.014 326 D HN 0.560 nan 8.370 nan 0.000 0.503 327 G N 1.176 110.006 108.800 0.050 0.000 2.194 327 G HA2 -0.257 3.731 3.960 0.048 0.000 0.236 327 G HA3 -0.257 3.731 3.960 0.048 0.000 0.236 327 G C 0.864 175.787 174.900 0.038 0.000 0.987 327 G CA -0.243 44.874 45.100 0.029 0.000 0.635 327 G HN 0.289 nan 8.290 nan 0.000 0.520 328 R N 1.062 121.588 120.500 0.044 0.000 2.662 328 R HA 0.241 4.610 4.340 0.048 0.000 0.396 328 R C -0.180 176.151 176.300 0.052 0.000 1.096 328 R CA -0.498 55.635 56.100 0.055 0.000 1.081 328 R CB 0.021 30.347 30.300 0.044 0.000 1.382 328 R HN 0.412 nan 8.270 nan 0.000 0.580 329 D N 1.602 122.031 120.400 0.049 0.000 2.400 329 D HA -0.020 4.648 4.640 0.048 0.000 0.238 329 D C 0.536 176.886 176.300 0.082 0.000 1.157 329 D CA 0.116 54.147 54.000 0.052 0.000 0.889 329 D CB 1.196 42.031 40.800 0.059 0.000 1.199 329 D HN -0.105 nan 8.370 nan 0.000 0.436 330 R N 1.019 121.532 120.500 0.021 0.000 2.566 330 R HA -0.064 4.304 4.340 0.048 0.000 0.273 330 R C -1.040 175.363 176.300 0.172 0.000 0.981 330 R CA 0.406 56.506 56.100 0.001 0.000 1.091 330 R CB 0.327 30.480 30.300 -0.245 0.000 0.924 330 R HN 0.404 nan 8.270 nan 0.000 0.411 331 W N 6.449 127.717 121.300 -0.054 0.000 3.326 331 W HA 0.352 5.041 4.660 0.048 0.000 0.333 331 W C -2.355 174.137 176.519 -0.045 0.000 1.108 331 W CA -1.022 56.310 57.345 -0.021 0.000 1.245 331 W CB 0.576 30.035 29.460 -0.001 0.000 1.331 331 W HN 0.414 nan 8.180 nan 0.000 0.464 332 L N 5.636 126.964 121.223 0.175 0.000 2.341 332 L HA 0.588 4.957 4.340 0.048 0.000 0.267 332 L C 0.291 177.119 176.870 -0.069 0.000 1.009 332 L CA -0.920 53.878 54.840 -0.070 0.000 0.819 332 L CB 1.489 43.512 42.059 -0.060 0.000 1.323 332 L HN 0.088 nan 8.230 nan 0.000 0.425 333 K N 1.810 122.095 120.400 -0.190 0.000 2.110 333 K HA 0.623 4.971 4.320 0.048 0.000 0.263 333 K C -0.795 175.734 176.600 -0.117 0.000 0.975 333 K CA -0.620 55.592 56.287 -0.124 0.000 0.895 333 K CB 2.161 34.555 32.500 -0.175 0.000 1.060 333 K HN 0.523 nan 8.250 nan 0.000 0.448 334 R N 1.764 122.217 120.500 -0.079 0.000 2.725 334 R HA 0.606 4.974 4.340 0.048 0.000 0.277 334 R C -1.401 174.850 176.300 -0.083 0.000 0.987 334 R CA -0.652 55.393 56.100 -0.091 0.000 0.901 334 R CB 1.481 31.743 30.300 -0.064 0.000 1.207 334 R HN 0.721 nan 8.270 nan 0.000 0.463 335 I N 2.422 122.942 120.570 -0.083 0.000 2.692 335 I HA 0.348 4.546 4.170 0.048 0.000 0.293 335 I C -1.492 174.566 176.117 -0.099 0.000 1.200 335 I CA -0.884 60.364 61.300 -0.087 0.000 1.036 335 I CB 2.388 40.364 38.000 -0.041 0.000 1.258 335 I HN 0.650 nan 8.210 nan 0.000 0.421 336 N N 7.536 126.087 118.700 -0.247 0.000 2.479 336 N HA 0.587 5.356 4.740 0.048 0.000 0.285 336 N C -1.167 174.147 175.510 -0.327 0.000 1.075 336 N CA -0.056 52.765 53.050 -0.380 0.000 0.967 336 N CB 1.862 39.808 38.487 -0.902 0.000 1.137 336 N HN 0.403 nan 8.380 nan 0.000 0.472 337 I N 0.355 120.937 120.570 0.021 0.000 2.533 337 I HA 0.214 4.413 4.170 0.048 0.000 0.290 337 I C 0.238 176.579 176.117 0.373 0.000 1.056 337 I CA -0.593 60.831 61.300 0.208 0.000 1.057 337 I CB 2.309 40.433 38.000 0.206 0.000 1.240 337 I HN 0.231 nan 8.210 nan 0.000 0.423 338 T N 4.033 118.806 114.554 0.365 0.000 2.885 338 T HA 0.376 4.754 4.350 0.048 0.000 0.285 338 T C 0.997 175.776 174.700 0.132 0.000 1.019 338 T CA -0.581 61.647 62.100 0.213 0.000 1.010 338 T CB 1.344 70.238 68.868 0.042 0.000 1.022 338 T HN 0.495 nan 8.240 nan 0.000 0.466 339 R N 1.938 122.505 120.500 0.112 0.000 2.237 339 R HA 0.101 4.470 4.340 0.048 0.000 0.219 339 R C -0.156 176.168 176.300 0.039 0.000 1.080 339 R CA 0.612 56.764 56.100 0.086 0.000 0.995 339 R CB -0.223 30.135 30.300 0.096 0.000 0.875 339 R HN 0.621 nan 8.270 nan 0.000 0.462 340 D N -0.568 119.840 120.400 0.014 0.000 2.319 340 D HA 0.036 4.705 4.640 0.048 0.000 0.237 340 D C 0.394 176.657 176.300 -0.062 0.000 1.353 340 D CA -0.315 53.681 54.000 -0.007 0.000 0.992 340 D CB 0.727 41.548 40.800 0.035 0.000 1.368 340 D HN -0.204 nan 8.370 nan 0.000 0.564 341 L N 3.654 124.791 121.223 -0.143 0.000 2.187 341 L HA -0.074 4.294 4.340 0.048 0.000 0.213 341 L C 1.514 178.386 176.870 0.003 0.000 1.100 341 L CA 2.063 56.813 54.840 -0.150 0.000 0.765 341 L CB -0.479 41.432 42.059 -0.248 0.000 0.904 341 L HN 0.547 nan 8.230 nan 0.000 0.437 342 H N -1.472 117.692 119.070 0.157 0.000 2.521 342 H HA 0.015 4.597 4.556 0.043 0.000 0.286 342 H C 1.933 177.183 175.328 -0.129 0.000 1.034 342 H CA 0.677 56.738 56.048 0.021 0.000 1.278 342 H CB 0.048 29.808 29.762 -0.003 0.000 1.386 342 H HN 0.275 nan 8.280 nan 0.000 0.567 343 R N -0.053 120.454 120.500 0.012 0.000 2.235 343 R HA 0.033 4.401 4.340 0.048 0.000 0.213 343 R C 0.890 177.155 176.300 -0.057 0.000 1.059 343 R CA 0.846 56.944 56.100 -0.003 0.000 0.997 343 R CB 0.251 30.573 30.300 0.035 0.000 0.884 343 R HN 0.138 nan 8.270 nan 0.000 0.462 344 S N 0.713 116.291 115.700 -0.204 0.000 2.575 344 S HA 0.076 4.575 4.470 0.048 0.000 0.237 344 S C 1.457 175.592 174.600 -0.775 0.000 0.975 344 S CA -0.386 57.468 58.200 -0.577 0.000 0.960 344 S CB 0.349 63.266 63.200 -0.471 0.000 0.822 344 S HN 0.363 nan 8.310 nan 0.000 0.472 345 R N 2.195 122.142 120.500 -0.921 0.000 2.193 345 R HA 0.043 4.412 4.340 0.048 0.000 0.229 345 R C 1.780 177.510 176.300 -0.949 0.000 1.110 345 R CA 1.145 56.193 56.100 -1.754 0.000 0.988 345 R CB -0.356 28.961 30.300 -1.638 0.000 0.871 345 R HN 0.230 nan 8.270 nan 0.000 0.458 346 K N 0.894 120.940 120.400 -0.591 0.000 2.152 346 K HA -0.083 4.266 4.320 0.048 0.000 0.206 346 K C 1.590 178.019 176.600 -0.285 0.000 1.048 346 K CA 1.512 57.598 56.287 -0.336 0.000 0.933 346 K CB -0.058 32.335 32.500 -0.179 0.000 0.721 346 K HN 0.339 nan 8.250 nan 0.000 0.447 347 A N -0.063 122.482 122.820 -0.459 0.000 2.308 347 A HA 0.059 4.407 4.320 0.048 0.000 0.217 347 A C -0.596 176.967 177.584 -0.033 0.000 1.216 347 A CA -0.540 51.338 52.037 -0.266 0.000 0.864 347 A CB -0.116 18.582 19.000 -0.503 0.000 0.902 347 A HN 0.274 nan 8.150 nan 0.000 0.499 348 W N 0.600 121.747 121.300 -0.254 0.000 2.607 348 W HA 0.358 5.034 4.660 0.026 0.000 0.336 348 W C 0.631 177.084 176.519 -0.111 0.000 1.439 348 W CA -0.478 56.757 57.345 -0.183 0.000 1.346 348 W CB -0.480 28.891 29.460 -0.148 0.000 1.425 348 W HN 0.341 nan 8.180 nan 0.000 0.565 349 A N 3.814 126.695 122.820 0.100 0.000 3.078 349 A HA 0.521 4.870 4.320 0.048 0.000 0.279 349 A C 1.436 179.046 177.584 0.044 0.000 1.594 349 A CA 0.204 52.277 52.037 0.061 0.000 1.301 349 A CB -0.754 18.271 19.000 0.040 0.000 1.162 349 A HN 1.363 nan 8.150 nan 0.000 0.585 350 G N 0.910 109.750 108.800 0.067 0.000 2.205 350 G HA2 -0.294 3.694 3.960 0.048 0.000 0.269 350 G HA3 -0.294 3.694 3.960 0.048 0.000 0.269 350 G C 0.036 174.941 174.900 0.007 0.000 0.977 350 G CA 0.874 46.001 45.100 0.046 0.000 0.652 350 G HN 1.248 nan 8.290 nan 0.000 0.539 351 D N -1.876 118.501 120.400 -0.038 0.000 2.599 351 D HA 0.411 5.080 4.640 0.048 0.000 0.252 351 D C 1.177 177.258 176.300 -0.364 0.000 1.232 351 D CA 0.254 54.162 54.000 -0.153 0.000 0.819 351 D CB 0.475 41.182 40.800 -0.155 0.000 1.401 351 D HN 0.455 nan 8.370 nan 0.000 0.429 352 S N 0.182 115.414 115.700 -0.780 0.000 2.481 352 S HA -0.065 4.434 4.470 0.048 0.000 0.231 352 S C 1.194 175.232 174.600 -0.937 0.000 0.996 352 S CA 0.276 57.459 58.200 -1.695 0.000 0.942 352 S CB -0.164 61.664 63.200 -2.286 0.000 0.768 352 S HN 0.430 nan 8.310 nan 0.000 0.520 353 R N 0.588 120.788 120.500 -0.500 0.000 2.334 353 R HA 0.379 4.748 4.340 0.048 0.000 0.212 353 R C -0.380 175.824 176.300 -0.161 0.000 0.897 353 R CA 0.135 56.071 56.100 -0.274 0.000 1.056 353 R CB 0.116 30.297 30.300 -0.199 0.000 1.046 353 R HN 0.357 nan 8.270 nan 0.000 0.513 354 V N 2.712 122.525 119.914 -0.168 0.000 2.407 354 V HA 0.377 4.526 4.120 0.048 0.000 0.291 354 V C 0.076 176.117 176.094 -0.090 0.000 1.018 354 V CA -0.674 61.571 62.300 -0.092 0.000 0.842 354 V CB 2.289 34.086 31.823 -0.043 0.000 0.996 354 V HN -0.015 nan 8.190 nan 0.000 0.426 355 L N 3.370 124.525 121.223 -0.113 0.000 2.358 355 L HA 0.918 5.287 4.340 0.048 0.000 0.268 355 L C 0.749 177.681 176.870 0.104 0.000 1.032 355 L CA -0.469 54.303 54.840 -0.115 0.000 0.805 355 L CB 1.642 43.428 42.059 -0.454 0.000 1.253 355 L HN 0.896 nan 8.230 nan 0.000 0.452 356 G N 0.671 109.552 108.800 0.136 0.000 3.391 356 G HA2 0.377 4.366 3.960 0.048 0.000 0.683 356 G HA3 0.377 4.366 3.960 0.048 0.000 0.683 356 G C -0.856 174.097 174.900 0.089 0.000 1.071 356 G CA -0.015 45.190 45.100 0.175 0.000 0.904 356 G HN 1.051 nan 8.290 nan 0.000 0.452 357 Q N 0.000 119.846 119.800 0.077 0.000 2.315 357 Q HA 0.000 4.369 4.340 0.048 0.000 0.214 357 Q CA 0.000 nan 55.803 nan 0.000 1.022 357 Q CB 0.000 nan 28.738 nan 0.000 1.108 357 Q HN 0.000 nan 8.270 nan 0.000 0.481