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 2wbo_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 STAQQGRVEF 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 0.000 175.890 176.094 -0.341 0.000 1.182 21 V CA 0.000 62.146 62.300 -0.257 0.000 1.235 21 V CB 0.000 31.678 31.823 -0.242 0.000 1.184 22 R N 4.276 124.514 120.500 -0.436 0.000 2.744 22 R HA 0.953 5.317 4.340 0.041 0.000 0.279 22 R C -2.488 173.513 176.300 -0.497 0.000 0.977 22 R CA -0.994 54.690 56.100 -0.693 0.000 0.906 22 R CB 1.222 30.825 30.300 -1.161 0.000 1.197 22 R HN 0.811 nan 8.270 nan 0.000 0.463 23 P HA 0.086 nan 4.420 nan 0.000 0.245 23 P C -0.610 176.792 177.300 0.171 0.000 1.212 23 P CA 0.175 63.177 63.100 -0.163 0.000 0.774 23 P CB -0.277 31.237 31.700 -0.309 0.000 0.999 24 W N -1.615 119.824 121.300 0.232 0.000 2.762 24 W HA 0.745 5.427 4.660 0.037 0.000 0.355 24 W C -0.668 176.003 176.519 0.254 0.000 1.124 24 W CA -1.347 56.118 57.345 0.200 0.000 1.141 24 W CB 0.231 29.814 29.460 0.205 0.000 1.432 24 W HN -0.430 nan 8.180 nan 0.000 0.586 25 S N 0.752 116.679 115.700 0.379 0.000 2.462 25 S HA 0.360 4.855 4.470 0.041 0.000 0.294 25 S C -0.979 173.998 174.600 0.628 0.000 1.144 25 S CA -0.491 57.940 58.200 0.385 0.000 1.088 25 S CB 0.717 63.986 63.200 0.116 0.000 1.009 25 S HN 0.526 nan 8.310 nan 0.000 0.484 26 E N 3.251 123.755 120.200 0.506 0.000 2.222 26 E HA 0.517 4.891 4.350 0.041 0.000 0.267 26 E C -1.761 174.841 176.600 0.003 0.000 0.884 26 E CA -0.654 55.949 56.400 0.338 0.000 0.764 26 E CB 1.125 31.036 29.700 0.352 0.000 1.169 26 E HN 0.538 nan 8.360 nan 0.000 0.413 27 F N 3.296 122.962 119.950 -0.472 0.000 2.529 27 F HA 0.489 5.044 4.527 0.047 0.000 0.320 27 F C -0.972 174.633 175.800 -0.326 0.000 1.118 27 F CA -0.802 56.778 58.000 -0.699 0.000 0.915 27 F CB 1.420 39.522 39.000 -1.497 0.000 1.161 27 F HN 0.371 nan 8.300 nan 0.000 0.445 28 R N 7.095 127.147 120.500 -0.746 0.000 2.360 28 R HA 0.530 4.894 4.340 0.041 0.000 0.318 28 R C -1.379 174.560 176.300 -0.603 0.000 0.950 28 R CA -0.648 55.178 56.100 -0.458 0.000 0.837 28 R CB 0.830 30.962 30.300 -0.281 0.000 1.165 28 R HN 0.821 nan 8.270 nan 0.000 0.458 29 L N 3.801 124.876 121.223 -0.246 0.000 2.525 29 L HA 0.056 4.420 4.340 0.041 0.000 0.278 29 L C 1.017 177.827 176.870 -0.100 0.000 1.218 29 L CA 0.292 55.090 54.840 -0.071 0.000 0.878 29 L CB 0.641 42.755 42.059 0.091 0.000 1.127 29 L HN 0.741 nan 8.230 nan 0.000 0.492 30 T N 0.114 114.626 114.554 -0.070 0.000 2.860 30 T HA 0.159 4.533 4.350 0.041 0.000 0.299 30 T C -1.707 172.993 174.700 -0.001 0.000 1.045 30 T CA -1.519 60.556 62.100 -0.040 0.000 1.071 30 T CB 1.005 69.858 68.868 -0.025 0.000 0.985 30 T HN 0.379 nan 8.240 nan 0.000 0.537 31 P HA -0.134 nan 4.420 nan 0.000 0.216 31 P C 1.700 179.014 177.300 0.023 0.000 1.154 31 P CA 1.829 64.935 63.100 0.010 0.000 0.865 31 P CB -0.318 31.383 31.700 0.003 0.000 0.789 32 A N -0.366 122.468 122.820 0.023 0.000 1.902 32 A HA -0.239 4.106 4.320 0.041 0.000 0.217 32 A C 2.156 179.770 177.584 0.049 0.000 1.181 32 A CA 1.756 53.812 52.037 0.031 0.000 0.623 32 A CB -1.179 17.837 19.000 0.027 0.000 0.818 32 A HN 0.192 nan 8.150 nan 0.000 0.443 33 E N -0.301 119.937 120.200 0.062 0.000 2.072 33 E HA -0.082 4.293 4.350 0.041 0.000 0.191 33 E C 2.340 179.007 176.600 0.111 0.000 0.985 33 E CA 0.919 57.378 56.400 0.098 0.000 0.801 33 E CB -0.289 29.490 29.700 0.131 0.000 0.750 33 E HN 0.610 nan 8.360 nan 0.000 0.452 34 A N 1.468 124.346 122.820 0.097 0.000 1.902 34 A HA -0.146 4.199 4.320 0.041 0.000 0.217 34 A C 2.384 180.016 177.584 0.079 0.000 1.181 34 A CA 1.752 53.851 52.037 0.103 0.000 0.623 34 A CB -0.670 18.374 19.000 0.074 0.000 0.818 34 A HN 0.299 nan 8.150 nan 0.000 0.443 35 A N -0.222 122.631 122.820 0.055 0.000 1.902 35 A HA 0.177 4.521 4.320 0.041 0.000 0.217 35 A C 2.494 180.102 177.584 0.041 0.000 1.181 35 A CA 2.038 54.099 52.037 0.039 0.000 0.623 35 A CB -0.961 18.056 19.000 0.029 0.000 0.818 35 A HN 1.044 nan 8.150 nan 0.000 0.443 36 A N -0.165 122.687 122.820 0.053 0.000 1.898 36 A HA 0.188 4.533 4.320 0.041 0.000 0.216 36 A C 2.494 180.114 177.584 0.060 0.000 1.181 36 A CA 2.003 54.072 52.037 0.054 0.000 0.620 36 A CB -0.960 18.077 19.000 0.062 0.000 0.819 36 A HN 1.007 nan 8.150 nan 0.000 0.442 37 A N -0.084 122.788 122.820 0.087 0.000 1.873 37 A HA 0.180 4.524 4.320 0.041 0.000 0.215 37 A C 2.515 180.114 177.584 0.026 0.000 1.186 37 A CA 2.042 54.133 52.037 0.089 0.000 0.616 37 A CB -1.052 18.064 19.000 0.192 0.000 0.823 37 A HN 1.053 nan 8.150 nan 0.000 0.442 38 A N -0.109 122.728 122.820 0.028 0.000 1.908 38 A HA 0.129 4.473 4.320 0.041 0.000 0.218 38 A C 2.492 180.069 177.584 -0.011 0.000 1.181 38 A CA 2.175 54.211 52.037 -0.001 0.000 0.627 38 A CB -0.988 18.017 19.000 0.008 0.000 0.818 38 A HN 1.064 nan 8.150 nan 0.000 0.445 39 A N -0.687 122.134 122.820 0.002 0.000 1.898 39 A HA -0.004 4.340 4.320 0.041 0.000 0.216 39 A C 2.118 179.696 177.584 -0.011 0.000 1.181 39 A CA 1.670 53.704 52.037 -0.006 0.000 0.620 39 A CB -0.576 18.428 19.000 0.006 0.000 0.819 39 A HN 0.618 nan 8.150 nan 0.000 0.442 40 L N -0.194 121.032 121.223 0.004 0.000 2.017 40 L HA -0.076 4.289 4.340 0.041 0.000 0.208 40 L C 2.706 179.571 176.870 -0.008 0.000 1.073 40 L CA 2.192 57.039 54.840 0.012 0.000 0.745 40 L CB -0.773 41.307 42.059 0.035 0.000 0.894 40 L HN 0.345 nan 8.230 nan 0.000 0.432 41 A N -0.625 122.180 122.820 -0.024 0.000 1.902 41 A HA -0.113 4.231 4.320 0.041 0.000 0.217 41 A C 2.451 179.953 177.584 -0.138 0.000 1.181 41 A CA 1.807 53.820 52.037 -0.041 0.000 0.623 41 A CB -1.171 17.808 19.000 -0.034 0.000 0.818 41 A HN 0.565 nan 8.150 nan 0.000 0.443 42 A N -0.136 122.619 122.820 -0.108 0.000 1.908 42 A HA -0.191 4.154 4.320 0.041 0.000 0.218 42 A C 2.250 179.732 177.584 -0.171 0.000 1.181 42 A CA 1.547 53.501 52.037 -0.137 0.000 0.627 42 A CB -0.506 18.447 19.000 -0.079 0.000 0.818 42 A HN 0.551 nan 8.150 nan 0.000 0.445 43 R N -0.887 119.544 120.500 -0.115 0.000 2.091 43 R HA -0.166 4.199 4.340 0.041 0.000 0.238 43 R C 2.282 178.501 176.300 -0.134 0.000 1.136 43 R CA 1.627 57.670 56.100 -0.095 0.000 0.959 43 R CB -0.872 29.409 30.300 -0.033 0.000 0.856 43 R HN 0.628 nan 8.270 nan 0.000 0.437 44 C N 0.178 119.375 119.300 -0.171 0.000 2.429 44 C HA -0.066 4.419 4.460 0.041 0.000 0.277 44 C C 2.936 177.470 174.990 -0.759 0.000 1.262 44 C CA 0.741 59.611 59.018 -0.246 0.000 1.733 44 C CB -1.007 26.593 27.740 -0.233 0.000 2.010 44 C HN 0.581 nan 8.230 nan 0.000 0.483 45 A N -0.117 122.042 122.820 -1.101 0.000 2.019 45 A HA -0.222 4.123 4.320 0.041 0.000 0.219 45 A C 2.065 179.354 177.584 -0.493 0.000 1.164 45 A CA 1.459 52.783 52.037 -1.189 0.000 0.644 45 A CB -0.520 18.030 19.000 -0.749 0.000 0.805 45 A HN 0.772 nan 8.150 nan 0.000 0.449 46 Q N -1.029 118.579 119.800 -0.321 0.000 2.172 46 Q HA -0.029 4.336 4.340 0.041 0.000 0.200 46 Q C 2.025 177.926 176.000 -0.164 0.000 0.964 46 Q CA 1.161 56.853 55.803 -0.185 0.000 0.855 46 Q CB 0.001 28.658 28.738 -0.135 0.000 0.918 46 Q HN 0.618 nan 8.270 nan 0.000 0.444 47 R N -1.345 119.047 120.500 -0.180 0.000 2.282 47 R HA 0.137 4.502 4.340 0.041 0.000 0.195 47 R C -0.279 175.791 176.300 -0.383 0.000 0.909 47 R CA 0.156 56.111 56.100 -0.242 0.000 1.039 47 R CB 0.695 30.851 30.300 -0.240 0.000 1.015 47 R HN 0.105 nan 8.270 nan 0.000 0.513 48 Y N -0.335 119.883 120.300 -0.136 0.000 2.468 48 Y HA 0.166 4.742 4.550 0.045 0.000 0.342 48 Y C 0.665 176.572 175.900 0.012 0.000 1.021 48 Y CA -1.007 57.081 58.100 -0.019 0.000 1.079 48 Y CB 1.619 40.106 38.460 0.045 0.000 1.226 48 Y HN -0.208 nan 8.280 nan 0.000 0.460 49 D N 0.931 121.449 120.400 0.196 0.000 2.183 49 D HA -0.065 4.600 4.640 0.041 0.000 0.203 49 D C -0.094 176.323 176.300 0.194 0.000 0.969 49 D CA 1.316 55.401 54.000 0.142 0.000 0.842 49 D CB 0.329 41.188 40.800 0.097 0.000 0.957 49 D HN 0.773 nan 8.370 nan 0.000 0.484 50 E N -2.280 118.063 120.200 0.238 0.000 2.390 50 E HA 0.252 4.626 4.350 0.041 0.000 0.280 50 E C 0.362 176.945 176.600 -0.029 0.000 0.992 50 E CA -0.502 55.973 56.400 0.124 0.000 0.790 50 E CB 0.998 30.741 29.700 0.072 0.000 1.248 50 E HN -0.123 nan 8.360 nan 0.000 0.447 51 T N -1.363 112.972 114.554 -0.365 0.000 2.788 51 T HA -0.137 4.237 4.350 0.041 0.000 0.268 51 T C 0.736 175.385 174.700 -0.085 0.000 1.044 51 T CA 1.617 63.412 62.100 -0.508 0.000 1.139 51 T CB -0.388 68.115 68.868 -0.609 0.000 0.867 51 T HN 0.412 nan 8.240 nan 0.000 0.454 52 D N 1.757 122.118 120.400 -0.064 0.000 2.340 52 D HA 0.256 4.921 4.640 0.041 0.000 0.220 52 D C 1.143 177.447 176.300 0.007 0.000 1.039 52 D CA 0.099 54.083 54.000 -0.026 0.000 0.866 52 D CB -0.473 40.311 40.800 -0.026 0.000 0.913 52 D HN 0.600 nan 8.370 nan 0.000 0.523 53 G N 1.493 110.324 108.800 0.051 0.000 2.544 53 G HA2 0.161 4.145 3.960 0.041 0.000 0.242 53 G HA3 0.161 4.145 3.960 0.041 0.000 0.242 53 G C -1.470 173.467 174.900 0.063 0.000 1.247 53 G CA -0.910 44.234 45.100 0.074 0.000 0.840 53 G HN -0.073 nan 8.290 nan 0.000 0.578 54 P HA -0.163 nan 4.420 nan 0.000 0.216 54 P C 1.434 178.761 177.300 0.044 0.000 1.154 54 P CA 1.453 64.562 63.100 0.014 0.000 0.865 54 P CB 0.308 32.016 31.700 0.013 0.000 0.789 55 E N -1.812 118.465 120.200 0.129 0.000 2.028 55 E HA -0.134 4.240 4.350 0.041 0.000 0.191 55 E C 1.780 178.499 176.600 0.198 0.000 0.988 55 E CA 0.922 57.450 56.400 0.212 0.000 0.799 55 E CB -1.015 28.889 29.700 0.341 0.000 0.755 55 E HN 0.175 nan 8.360 nan 0.000 0.447 56 F N 0.793 120.730 119.950 -0.023 0.000 2.234 56 F HA -0.021 4.535 4.527 0.049 0.000 0.299 56 F C 1.665 177.331 175.800 -0.224 0.000 1.087 56 F CA 0.877 58.669 58.000 -0.348 0.000 1.340 56 F CB -0.074 38.682 39.000 -0.405 0.000 1.031 56 F HN -0.047 nan 8.300 nan 0.000 0.500 57 L N -0.510 120.614 121.223 -0.164 0.000 2.042 57 L HA -0.272 4.093 4.340 0.041 0.000 0.210 57 L C 2.387 179.097 176.870 -0.268 0.000 1.076 57 L CA 1.393 56.094 54.840 -0.231 0.000 0.749 57 L CB -0.733 41.246 42.059 -0.134 0.000 0.893 57 L HN 0.179 nan 8.230 nan 0.000 0.432 58 L N -0.994 120.116 121.223 -0.188 0.000 2.179 58 L HA -0.141 4.223 4.340 0.041 0.000 0.208 58 L C 1.880 178.633 176.870 -0.195 0.000 1.096 58 L CA 0.768 55.515 54.840 -0.155 0.000 0.779 58 L CB -0.351 41.661 42.059 -0.077 0.000 0.922 58 L HN 0.215 nan 8.230 nan 0.000 0.443 59 D N -0.194 120.058 120.400 -0.246 0.000 2.271 59 D HA 0.009 4.674 4.640 0.041 0.000 0.206 59 D C 2.236 178.289 176.300 -0.412 0.000 0.967 59 D CA 1.001 54.866 54.000 -0.224 0.000 0.867 59 D CB 0.102 40.878 40.800 -0.040 0.000 0.960 59 D HN 0.186 nan 8.370 nan 0.000 0.509 60 A N 1.757 124.120 122.820 -0.762 0.000 1.917 60 A HA -0.135 4.209 4.320 0.041 0.000 0.219 60 A C -0.278 177.043 177.584 -0.437 0.000 1.182 60 A CA 1.376 52.911 52.037 -0.836 0.000 0.633 60 A CB -1.494 16.819 19.000 -1.146 0.000 0.819 60 A HN 0.197 nan 8.150 nan 0.000 0.448 61 P HA -0.053 nan 4.420 nan 0.000 0.220 61 P C 1.428 178.430 177.300 -0.496 0.000 1.148 61 P CA 1.008 63.923 63.100 -0.309 0.000 0.803 61 P CB -0.042 31.525 31.700 -0.222 0.000 0.782 62 V N -0.644 118.988 119.914 -0.470 0.000 2.446 62 V HA -0.133 4.012 4.120 0.041 0.000 0.244 62 V C 2.300 178.146 176.094 -0.413 0.000 1.039 62 V CA 1.212 63.156 62.300 -0.593 0.000 1.045 62 V CB -0.963 30.707 31.823 -0.254 0.000 0.681 62 V HN 0.022 nan 8.190 nan 0.000 0.459 63 I N 1.122 121.556 120.570 -0.227 0.000 2.286 63 I HA -0.239 3.955 4.170 0.041 0.000 0.248 63 I C 2.637 178.716 176.117 -0.064 0.000 1.115 63 I CA 1.468 62.719 61.300 -0.082 0.000 1.392 63 I CB -0.572 37.430 38.000 0.003 0.000 1.065 63 I HN 0.282 nan 8.210 nan 0.000 0.418 64 A N 0.050 122.793 122.820 -0.128 0.000 2.076 64 A HA -0.247 4.097 4.320 0.041 0.000 0.220 64 A C 1.964 179.592 177.584 0.072 0.000 1.160 64 A CA 1.510 53.529 52.037 -0.031 0.000 0.653 64 A CB -1.239 17.728 19.000 -0.055 0.000 0.801 64 A HN 0.553 nan 8.150 nan 0.000 0.455 65 H N -0.608 118.459 119.070 -0.005 0.000 2.518 65 H HA -0.066 4.510 4.556 0.033 0.000 0.289 65 H C 1.375 176.711 175.328 0.014 0.000 1.051 65 H CA 1.000 57.047 56.048 -0.002 0.000 1.280 65 H CB 0.138 29.896 29.762 -0.007 0.000 1.380 65 H HN 0.662 nan 8.280 nan 0.000 0.566 66 E N 0.658 120.937 120.200 0.132 0.000 2.489 66 E HA 0.071 4.445 4.350 0.041 0.000 0.193 66 E C 0.116 176.767 176.600 0.086 0.000 1.057 66 E CA -0.240 56.216 56.400 0.093 0.000 0.866 66 E CB 0.474 30.218 29.700 0.074 0.000 0.916 66 E HN 0.378 nan 8.360 nan 0.000 0.500 67 L N 2.021 123.303 121.223 0.098 0.000 2.479 67 L HA 0.085 4.450 4.340 0.041 0.000 0.270 67 L C -2.015 174.912 176.870 0.093 0.000 1.236 67 L CA -1.807 53.100 54.840 0.111 0.000 0.823 67 L CB -0.222 41.927 42.059 0.150 0.000 1.098 67 L HN -0.201 nan 8.230 nan 0.000 0.500 68 P HA -0.019 nan 4.420 nan 0.000 0.264 68 P C 0.013 177.353 177.300 0.066 0.000 1.183 68 P CA 0.191 63.345 63.100 0.089 0.000 0.763 68 P CB 0.446 32.218 31.700 0.119 0.000 0.807 69 R N 3.739 124.275 120.500 0.059 0.000 2.096 69 R HA -0.164 4.201 4.340 0.041 0.000 0.235 69 R C 2.106 178.431 176.300 0.042 0.000 1.127 69 R CA 1.376 57.500 56.100 0.040 0.000 0.968 69 R CB -0.117 30.206 30.300 0.037 0.000 0.861 69 R HN 0.339 nan 8.270 nan 0.000 0.440 70 R N 0.260 120.813 120.500 0.088 0.000 2.096 70 R HA -0.153 4.211 4.340 0.041 0.000 0.235 70 R C 2.248 178.558 176.300 0.017 0.000 1.127 70 R CA 1.344 57.530 56.100 0.145 0.000 0.968 70 R CB -0.243 30.218 30.300 0.269 0.000 0.861 70 R HN 0.207 nan 8.270 nan 0.000 0.440 71 L N 0.975 122.130 121.223 -0.113 0.000 2.056 71 L HA -0.105 4.260 4.340 0.041 0.000 0.207 71 L C 2.065 178.777 176.870 -0.264 0.000 1.078 71 L CA 1.691 56.230 54.840 -0.503 0.000 0.749 71 L CB -0.328 41.555 42.059 -0.293 0.000 0.901 71 L HN 0.043 nan 8.230 nan 0.000 0.433 72 R N -1.153 119.282 120.500 -0.109 0.000 2.081 72 R HA -0.134 4.231 4.340 0.041 0.000 0.235 72 R C 2.059 178.307 176.300 -0.087 0.000 1.131 72 R CA 1.853 57.907 56.100 -0.078 0.000 0.960 72 R CB -0.835 29.447 30.300 -0.029 0.000 0.856 72 R HN 0.421 nan 8.270 nan 0.000 0.436 73 T N 1.109 115.633 114.554 -0.051 0.000 2.708 73 T HA -0.185 4.189 4.350 0.041 0.000 0.266 73 T C 1.394 176.074 174.700 -0.033 0.000 1.037 73 T CA 1.499 63.584 62.100 -0.025 0.000 1.146 73 T CB -0.362 68.525 68.868 0.030 0.000 0.865 73 T HN 0.225 nan 8.240 nan 0.000 0.435 74 F N 1.806 121.639 119.950 -0.195 0.000 2.095 74 F HA -0.128 4.429 4.527 0.050 0.000 0.298 74 F C 2.144 177.820 175.800 -0.207 0.000 1.104 74 F CA 1.328 59.207 58.000 -0.202 0.000 1.232 74 F CB -0.367 38.376 39.000 -0.429 0.000 0.987 74 F HN -0.007 nan 8.300 nan 0.000 0.475 75 M N 0.456 119.841 119.600 -0.358 0.000 2.132 75 M HA -0.095 4.410 4.480 0.041 0.000 0.263 75 M C 2.553 178.620 176.300 -0.388 0.000 1.065 75 M CA 1.559 56.587 55.300 -0.452 0.000 1.122 75 M CB -1.904 30.518 32.600 -0.297 0.000 1.365 75 M HN 0.361 nan 8.290 nan 0.000 0.411 76 A N 0.390 123.054 122.820 -0.259 0.000 1.902 76 A HA -0.160 4.184 4.320 0.041 0.000 0.217 76 A C 2.360 179.827 177.584 -0.194 0.000 1.181 76 A CA 1.543 53.464 52.037 -0.192 0.000 0.623 76 A CB -0.509 18.415 19.000 -0.127 0.000 0.818 76 A HN 0.463 nan 8.150 nan 0.000 0.443 77 R N -0.951 119.421 120.500 -0.213 0.000 2.080 77 R HA 0.117 4.482 4.340 0.041 0.000 0.222 77 R C 2.476 178.630 176.300 -0.244 0.000 1.107 77 R CA 0.963 56.960 56.100 -0.172 0.000 0.980 77 R CB -0.345 29.894 30.300 -0.102 0.000 0.879 77 R HN 0.472 nan 8.270 nan 0.000 0.439 78 A N 1.181 123.736 122.820 -0.440 0.000 1.969 78 A HA -0.137 4.208 4.320 0.041 0.000 0.218 78 A C 2.073 179.428 177.584 -0.382 0.000 1.169 78 A CA 0.977 52.707 52.037 -0.512 0.000 0.635 78 A CB -0.394 18.021 19.000 -0.974 0.000 0.810 78 A HN 0.170 nan 8.150 nan 0.000 0.445 79 R N -0.491 119.805 120.500 -0.341 0.000 2.152 79 R HA -0.013 4.351 4.340 0.041 0.000 0.232 79 R C 1.324 177.558 176.300 -0.110 0.000 1.117 79 R CA 1.202 57.176 56.100 -0.209 0.000 0.981 79 R CB -0.242 29.922 30.300 -0.227 0.000 0.870 79 R HN 0.537 nan 8.270 nan 0.000 0.451 80 L N 0.249 121.397 121.223 -0.125 0.000 2.567 80 L HA 0.092 4.457 4.340 0.041 0.000 0.225 80 L C 0.034 176.868 176.870 -0.059 0.000 1.119 80 L CA -0.281 54.520 54.840 -0.066 0.000 0.871 80 L CB 0.038 42.063 42.059 -0.056 0.000 1.036 80 L HN 0.054 nan 8.230 nan 0.000 0.459 81 D N 0.180 120.504 120.400 -0.127 0.000 2.382 81 D HA 0.092 4.756 4.640 0.041 0.000 0.240 81 D C 0.881 177.112 176.300 -0.115 0.000 1.146 81 D CA 0.379 54.299 54.000 -0.133 0.000 0.897 81 D CB 1.767 42.362 40.800 -0.342 0.000 1.197 81 D HN 0.039 nan 8.370 nan 0.000 0.432 82 A N 2.511 125.353 122.820 0.036 0.000 2.072 82 A HA -0.055 4.290 4.320 0.041 0.000 0.216 82 A C 1.622 179.292 177.584 0.143 0.000 1.156 82 A CA 0.358 52.464 52.037 0.115 0.000 0.701 82 A CB -0.351 18.758 19.000 0.181 0.000 0.816 82 A HN 0.782 nan 8.150 nan 0.000 0.458 83 W N 0.300 121.635 121.300 0.059 0.000 2.699 83 W HA 0.250 4.942 4.660 0.053 0.000 0.265 83 W C -2.117 174.422 176.519 0.033 0.000 1.210 83 W CA -0.131 57.236 57.345 0.037 0.000 1.414 83 W CB -1.740 27.713 29.460 -0.011 0.000 1.043 83 W HN 0.095 nan 8.180 nan 0.000 0.599 84 P HA 0.051 nan 4.420 nan 0.000 0.271 84 P C 0.075 177.418 177.300 0.071 0.000 1.216 84 P CA 0.753 63.641 63.100 -0.353 0.000 0.776 84 P CB 0.838 32.114 31.700 -0.707 0.000 0.881 85 H N 0.593 119.791 119.070 0.214 0.000 2.535 85 H HA 0.316 4.895 4.556 0.038 0.000 0.273 85 H C 0.698 176.144 175.328 0.198 0.000 0.983 85 H CA 0.058 56.240 56.048 0.223 0.000 1.238 85 H CB 0.504 30.468 29.762 0.338 0.000 1.412 85 H HN 0.535 nan 8.280 nan 0.000 0.562 86 A N 0.564 123.589 122.820 0.341 0.000 2.612 86 A HA 0.496 4.840 4.320 0.041 0.000 0.293 86 A C -2.003 175.732 177.584 0.251 0.000 1.075 86 A CA -0.754 51.441 52.037 0.263 0.000 0.680 86 A CB 1.176 20.288 19.000 0.187 0.000 1.279 86 A HN 0.036 nan 8.150 nan 0.000 0.411 87 L N 0.910 122.272 121.223 0.232 0.000 2.305 87 L HA 0.627 4.992 4.340 0.041 0.000 0.284 87 L C -0.528 176.528 176.870 0.309 0.000 1.013 87 L CA -0.344 54.669 54.840 0.289 0.000 0.819 87 L CB 1.574 43.746 42.059 0.188 0.000 1.227 87 L HN 0.438 nan 8.230 nan 0.000 0.417 88 V N 4.262 124.375 119.914 0.331 0.000 2.448 88 V HA 0.545 4.689 4.120 0.041 0.000 0.295 88 V C -0.366 175.813 176.094 0.141 0.000 1.025 88 V CA -0.759 61.626 62.300 0.142 0.000 0.859 88 V CB 2.178 34.004 31.823 0.004 0.000 0.988 88 V HN 0.376 nan 8.190 nan 0.000 0.431 89 V N 6.075 126.025 119.914 0.060 0.000 2.357 89 V HA 0.544 4.689 4.120 0.041 0.000 0.284 89 V C 0.097 176.197 176.094 0.010 0.000 1.018 89 V CA -0.759 61.558 62.300 0.027 0.000 0.841 89 V CB 1.458 33.241 31.823 -0.065 0.000 0.991 89 V HN 0.767 nan 8.190 nan 0.000 0.437 90 R N 2.979 123.485 120.500 0.010 0.000 2.540 90 R HA 0.689 5.053 4.340 0.041 0.000 0.287 90 R C 0.908 177.210 176.300 0.003 0.000 0.980 90 R CA -0.011 56.087 56.100 -0.005 0.000 0.966 90 R CB 1.505 31.795 30.300 -0.016 0.000 1.106 90 R HN 1.031 nan 8.270 nan 0.000 0.480 91 G N 1.520 110.325 108.800 0.009 0.000 2.141 91 G HA2 -0.205 3.780 3.960 0.041 0.000 0.164 91 G HA3 -0.205 3.780 3.960 0.041 0.000 0.164 91 G C -0.334 174.589 174.900 0.038 0.000 1.009 91 G CA -0.663 44.442 45.100 0.010 0.000 0.677 91 G HN 0.568 nan 8.290 nan 0.000 0.508 92 N N 2.467 121.201 118.700 0.057 0.000 2.411 92 N HA 0.328 5.093 4.740 0.041 0.000 0.259 92 N C -2.344 173.184 175.510 0.029 0.000 1.103 92 N CA -0.698 52.394 53.050 0.069 0.000 0.954 92 N CB 1.584 40.133 38.487 0.103 0.000 1.085 92 N HN 0.234 nan 8.380 nan 0.000 0.485 93 P HA 0.093 nan 4.420 nan 0.000 0.271 93 P C -0.598 176.700 177.300 -0.004 0.000 1.216 93 P CA -0.096 63.008 63.100 0.008 0.000 0.771 93 P CB 0.943 32.648 31.700 0.009 0.000 0.864 94 V N 2.992 122.899 119.914 -0.011 0.000 2.525 94 V HA 0.213 4.357 4.120 0.041 0.000 0.299 94 V C -0.200 175.889 176.094 -0.009 0.000 1.034 94 V CA -0.530 61.757 62.300 -0.021 0.000 0.863 94 V CB 1.934 33.732 31.823 -0.041 0.000 0.999 94 V HN 0.517 nan 8.190 nan 0.000 0.423 95 D N 3.262 123.659 120.400 -0.004 0.000 2.359 95 D HA 0.195 4.860 4.640 0.041 0.000 0.230 95 D C 0.760 177.070 176.300 0.016 0.000 1.118 95 D CA -0.108 53.895 54.000 0.006 0.000 0.844 95 D CB 1.539 42.343 40.800 0.006 0.000 1.059 95 D HN 0.531 nan 8.370 nan 0.000 0.493 96 D N 2.940 123.354 120.400 0.024 0.000 2.178 96 D HA -0.147 4.518 4.640 0.041 0.000 0.201 96 D C 1.610 177.940 176.300 0.049 0.000 0.980 96 D CA 0.875 54.901 54.000 0.043 0.000 0.842 96 D CB 0.326 41.151 40.800 0.043 0.000 0.948 96 D HN 0.582 nan 8.370 nan 0.000 0.472 97 A N 1.170 124.012 122.820 0.036 0.000 1.873 97 A HA -0.026 4.318 4.320 0.041 0.000 0.215 97 A C 2.341 179.948 177.584 0.039 0.000 1.186 97 A CA 1.957 54.016 52.037 0.035 0.000 0.616 97 A CB -0.539 18.477 19.000 0.025 0.000 0.823 97 A HN 0.234 nan 8.150 nan 0.000 0.442 98 A N -0.677 122.163 122.820 0.032 0.000 1.930 98 A HA 0.039 4.384 4.320 0.041 0.000 0.217 98 A C 2.101 179.713 177.584 0.048 0.000 1.175 98 A CA 1.613 53.669 52.037 0.031 0.000 0.627 98 A CB -0.538 18.472 19.000 0.018 0.000 0.815 98 A HN 0.647 nan 8.150 nan 0.000 0.443 99 L N -0.940 120.316 121.223 0.055 0.000 2.056 99 L HA 0.229 4.594 4.340 0.041 0.000 0.207 99 L C 1.294 178.258 176.870 0.157 0.000 1.078 99 L CA 1.880 56.772 54.840 0.085 0.000 0.749 99 L CB -1.006 41.096 42.059 0.072 0.000 0.901 99 L HN 0.919 nan 8.230 nan 0.000 0.433 100 G N -1.546 107.334 108.800 0.134 0.000 2.796 100 G HA2 -0.215 3.770 3.960 0.041 0.000 0.571 100 G HA3 -0.215 3.770 3.960 0.041 0.000 0.571 100 G C -0.292 174.707 174.900 0.164 0.000 1.370 100 G CA -0.306 44.872 45.100 0.130 0.000 0.856 100 G HN 0.474 nan 8.290 nan 0.000 0.538 101 S N -0.070 115.690 115.700 0.099 0.000 2.579 101 S HA 0.510 5.005 4.470 0.041 0.000 0.275 101 S C 0.959 175.555 174.600 -0.007 0.000 1.345 101 S CA 0.447 58.683 58.200 0.059 0.000 1.031 101 S CB 0.855 64.065 63.200 0.017 0.000 0.892 101 S HN 0.951 nan 8.310 nan 0.000 0.529 102 T N 5.043 119.557 114.554 -0.067 0.000 2.853 102 T HA 0.192 4.566 4.350 0.041 0.000 0.298 102 T C -2.128 172.305 174.700 -0.445 0.000 0.978 102 T CA -0.684 61.179 62.100 -0.395 0.000 1.152 102 T CB 0.039 68.788 68.868 -0.198 0.000 0.914 102 T HN 0.355 nan 8.240 nan 0.000 0.539 103 P HA 0.054 nan 4.420 nan 0.000 0.270 103 P C 1.096 178.244 177.300 -0.255 0.000 1.223 103 P CA -0.411 62.452 63.100 -0.395 0.000 0.785 103 P CB 0.387 31.839 31.700 -0.414 0.000 0.923 104 V N -2.179 117.653 119.914 -0.136 0.000 3.406 104 V HA 0.119 4.264 4.120 0.041 0.000 0.263 104 V C 0.645 176.721 176.094 -0.030 0.000 1.172 104 V CA 1.189 63.443 62.300 -0.076 0.000 1.140 104 V CB -0.985 30.795 31.823 -0.072 0.000 0.784 104 V HN 0.551 nan 8.190 nan 0.000 0.467 105 H N -0.771 118.193 119.070 -0.177 0.000 3.042 105 H HA 0.174 4.755 4.556 0.041 0.000 0.346 105 H C 0.150 175.380 175.328 -0.164 0.000 1.294 105 H CA -0.120 55.799 56.048 -0.216 0.000 1.141 105 H CB 1.453 31.013 29.762 -0.336 0.000 1.872 105 H HN 0.234 nan 8.280 nan 0.000 0.541 106 W N 3.212 124.402 121.300 -0.182 0.000 2.392 106 W HA -0.044 4.643 4.660 0.045 0.000 0.279 106 W C 1.054 177.666 176.519 0.155 0.000 1.225 106 W CA 0.228 57.572 57.345 -0.002 0.000 1.233 106 W CB -0.545 28.888 29.460 -0.045 0.000 1.122 106 W HN 0.449 nan 8.180 nan 0.000 0.561 107 R N 0.999 121.423 120.500 -0.128 0.000 2.091 107 R HA -0.121 4.243 4.340 0.041 0.000 0.238 107 R C 2.107 178.414 176.300 0.012 0.000 1.136 107 R CA 2.615 58.603 56.100 -0.186 0.000 0.959 107 R CB -0.700 29.284 30.300 -0.526 0.000 0.856 107 R HN 0.244 nan 8.270 nan 0.000 0.437 108 T N -3.116 111.434 114.554 -0.006 0.000 3.186 108 T HA 0.351 4.725 4.350 0.041 0.000 0.257 108 T C 1.038 175.769 174.700 0.051 0.000 1.029 108 T CA 0.220 62.322 62.100 0.004 0.000 0.916 108 T CB 1.053 69.893 68.868 -0.048 0.000 1.041 108 T HN 0.127 nan 8.240 nan 0.000 0.562 109 A N 1.512 124.407 122.820 0.123 0.000 2.275 109 A HA 0.279 4.624 4.320 0.041 0.000 0.212 109 A C 1.459 179.221 177.584 0.296 0.000 1.201 109 A CA -0.415 51.730 52.037 0.179 0.000 0.843 109 A CB -0.205 18.936 19.000 0.235 0.000 0.873 109 A HN 0.414 nan 8.150 nan 0.000 0.492 110 R N 1.989 122.615 120.500 0.210 0.000 4.138 110 R HA 0.123 4.488 4.340 0.041 0.000 0.206 110 R C -0.140 176.257 176.300 0.161 0.000 1.667 110 R CA 0.308 56.518 56.100 0.183 0.000 1.481 110 R CB -0.463 29.920 30.300 0.138 0.000 1.388 110 R HN 0.520 nan 8.270 nan 0.000 0.776 111 T N -2.420 112.262 114.554 0.214 0.000 2.913 111 T HA 0.244 4.618 4.350 0.041 0.000 0.287 111 T C -1.714 173.073 174.700 0.144 0.000 1.008 111 T CA -1.979 60.227 62.100 0.178 0.000 1.067 111 T CB 1.779 70.790 68.868 0.237 0.000 0.996 111 T HN -0.017 nan 8.240 nan 0.000 0.513 112 P HA 0.028 nan 4.420 nan 0.000 0.216 112 P C 1.816 179.160 177.300 0.073 0.000 1.150 112 P CA 1.107 64.254 63.100 0.079 0.000 0.837 112 P CB -0.346 31.388 31.700 0.057 0.000 0.786 113 G N -0.105 108.748 108.800 0.089 0.000 2.432 113 G HA2 -0.231 3.754 3.960 0.041 0.000 0.219 113 G HA3 -0.231 3.754 3.960 0.041 0.000 0.219 113 G C 1.559 176.483 174.900 0.039 0.000 1.135 113 G CA 1.190 46.333 45.100 0.071 0.000 0.767 113 G HN 0.441 nan 8.290 nan 0.000 0.550 114 S N -0.474 115.260 115.700 0.057 0.000 2.548 114 S HA 0.146 4.641 4.470 0.041 0.000 0.215 114 S C 1.974 176.566 174.600 -0.014 0.000 0.976 114 S CA 0.439 58.605 58.200 -0.056 0.000 0.908 114 S CB 0.090 63.222 63.200 -0.112 0.000 0.781 114 S HN 0.413 nan 8.310 nan 0.000 0.519 115 R N 2.281 122.815 120.500 0.057 0.000 2.080 115 R HA -0.017 4.347 4.340 0.041 0.000 0.236 115 R C -1.018 175.390 176.300 0.180 0.000 1.137 115 R CA 1.868 58.042 56.100 0.124 0.000 0.943 115 R CB -1.301 29.083 30.300 0.141 0.000 0.846 115 R HN 0.362 nan 8.270 nan 0.000 0.431 116 P HA -0.123 nan 4.420 nan 0.000 0.218 116 P C 1.126 178.456 177.300 0.050 0.000 1.149 116 P CA 1.235 64.369 63.100 0.055 0.000 0.817 116 P CB -0.046 31.642 31.700 -0.020 0.000 0.785 117 L N -1.238 119.977 121.223 -0.012 0.000 2.156 117 L HA -0.096 4.269 4.340 0.041 0.000 0.208 117 L C 2.370 179.196 176.870 -0.073 0.000 1.095 117 L CA 1.192 55.991 54.840 -0.068 0.000 0.770 117 L CB -0.900 41.081 42.059 -0.130 0.000 0.914 117 L HN -0.033 nan 8.230 nan 0.000 0.439 118 S N -0.185 115.479 115.700 -0.060 0.000 2.368 118 S HA -0.142 4.353 4.470 0.041 0.000 0.225 118 S C 1.799 176.322 174.600 -0.129 0.000 1.030 118 S CA 1.371 59.507 58.200 -0.107 0.000 0.999 118 S CB -0.371 62.748 63.200 -0.134 0.000 0.844 118 S HN 0.242 nan 8.310 nan 0.000 0.459 119 F N 1.146 121.027 119.950 -0.115 0.000 2.171 119 F HA -0.058 4.494 4.527 0.042 0.000 0.300 119 F C 2.091 177.846 175.800 -0.074 0.000 1.090 119 F CA 0.617 58.544 58.000 -0.122 0.000 1.293 119 F CB -0.470 38.381 39.000 -0.249 0.000 1.013 119 F HN 0.156 nan 8.300 nan 0.000 0.486 120 L N -0.217 121.014 121.223 0.013 0.000 2.017 120 L HA -0.164 4.200 4.340 0.041 0.000 0.208 120 L C 2.204 178.897 176.870 -0.295 0.000 1.073 120 L CA 1.450 56.164 54.840 -0.209 0.000 0.745 120 L CB -0.962 40.947 42.059 -0.249 0.000 0.894 120 L HN 0.158 nan 8.230 nan 0.000 0.432 121 L N -0.753 120.393 121.223 -0.127 0.000 2.079 121 L HA -0.224 4.141 4.340 0.041 0.000 0.210 121 L C 2.455 179.365 176.870 0.066 0.000 1.081 121 L CA 2.280 57.119 54.840 -0.002 0.000 0.752 121 L CB -0.576 41.473 42.059 -0.017 0.000 0.896 121 L HN 0.467 nan 8.230 nan 0.000 0.433 122 M N -1.753 117.862 119.600 0.024 0.000 2.229 122 M HA -0.157 4.348 4.480 0.041 0.000 0.264 122 M C 2.013 178.323 176.300 0.017 0.000 1.063 122 M CA 1.501 56.823 55.300 0.037 0.000 1.114 122 M CB -0.040 32.605 32.600 0.075 0.000 1.387 122 M HN 0.339 nan 8.290 nan 0.000 0.420 123 L N -0.879 120.363 121.223 0.031 0.000 2.027 123 L HA -0.229 4.135 4.340 0.041 0.000 0.206 123 L C 2.364 179.270 176.870 0.059 0.000 1.074 123 L CA 1.173 56.013 54.840 -0.001 0.000 0.745 123 L CB -0.962 41.090 42.059 -0.012 0.000 0.898 123 L HN 0.265 nan 8.230 nan 0.000 0.433 124 Y N 0.108 120.445 120.300 0.062 0.000 2.128 124 Y HA -0.229 4.343 4.550 0.037 0.000 0.284 124 Y C 2.681 178.513 175.900 -0.112 0.000 1.154 124 Y CA 0.661 58.792 58.100 0.051 0.000 1.149 124 Y CB -1.305 37.316 38.460 0.269 0.000 0.976 124 Y HN 0.138 nan 8.280 nan 0.000 0.505 125 A N 0.137 123.047 122.820 0.149 0.000 1.940 125 A HA -0.153 4.191 4.320 0.041 0.000 0.219 125 A C 2.641 180.138 177.584 -0.146 0.000 1.176 125 A CA 1.861 53.871 52.037 -0.046 0.000 0.631 125 A CB -1.451 17.610 19.000 0.100 0.000 0.814 125 A HN 0.464 nan 8.150 nan 0.000 0.446 126 G N -0.568 108.171 108.800 -0.102 0.000 2.498 126 G HA2 -0.049 3.935 3.960 0.041 0.000 0.219 126 G HA3 -0.049 3.935 3.960 0.041 0.000 0.219 126 G C 1.355 176.180 174.900 -0.124 0.000 1.119 126 G CA 0.815 45.834 45.100 -0.134 0.000 0.766 126 G HN 0.472 nan 8.290 nan 0.000 0.552 127 L N -0.556 120.589 121.223 -0.130 0.000 2.376 127 L HA 0.194 4.558 4.340 0.041 0.000 0.219 127 L C 2.416 179.152 176.870 -0.223 0.000 1.133 127 L CA 0.297 55.054 54.840 -0.139 0.000 0.816 127 L CB -0.062 41.916 42.059 -0.136 0.000 0.933 127 L HN 0.211 nan 8.230 nan 0.000 0.449 128 L N -1.717 119.322 121.223 -0.306 0.000 2.500 128 L HA 0.356 4.720 4.340 0.041 0.000 0.219 128 L C 1.000 177.758 176.870 -0.186 0.000 1.057 128 L CA 0.396 55.012 54.840 -0.372 0.000 0.854 128 L CB 0.464 42.113 42.059 -0.683 0.000 1.078 128 L HN 0.312 nan 8.230 nan 0.000 0.480 129 G N -1.185 107.543 108.800 -0.119 0.000 2.356 129 G HA2 0.082 4.066 3.960 0.041 0.000 0.281 129 G HA3 0.082 4.066 3.960 0.041 0.000 0.281 129 G C -1.981 172.901 174.900 -0.029 0.000 1.246 129 G CA -0.693 44.389 45.100 -0.031 0.000 0.889 129 G HN -0.162 nan 8.290 nan 0.000 0.486 130 D N 1.330 121.736 120.400 0.010 0.000 2.280 130 D HA 0.457 5.122 4.640 0.041 0.000 0.243 130 D C 0.876 177.224 176.300 0.080 0.000 1.129 130 D CA -0.054 53.944 54.000 -0.002 0.000 0.848 130 D CB 1.823 42.605 40.800 -0.031 0.000 1.107 130 D HN 0.660 nan 8.370 nan 0.000 0.471 131 V N 0.324 120.250 119.914 0.019 0.000 2.785 131 V HA 0.835 4.979 4.120 0.041 0.000 0.300 131 V C -0.304 175.838 176.094 0.080 0.000 1.062 131 V CA -0.493 61.817 62.300 0.018 0.000 1.029 131 V CB 0.693 32.476 31.823 -0.067 0.000 1.024 131 V HN 0.475 nan 8.190 nan 0.000 0.477 132 F N 0.658 120.528 119.950 -0.133 0.000 2.713 132 F HA 0.973 5.518 4.527 0.031 0.000 0.311 132 F C -0.101 175.579 175.800 -0.201 0.000 1.141 132 F CA -0.226 57.650 58.000 -0.207 0.000 0.939 132 F CB 1.060 39.894 39.000 -0.277 0.000 1.325 132 F HN 0.943 nan 8.300 nan 0.000 0.453 133 G N -0.479 108.240 108.800 -0.134 0.000 3.140 133 G HA2 0.596 4.581 3.960 0.041 0.000 0.271 133 G HA3 0.596 4.581 3.960 0.041 0.000 0.271 133 G C -2.670 172.125 174.900 -0.176 0.000 1.370 133 G CA -1.039 43.965 45.100 -0.160 0.000 1.014 133 G HN 0.712 nan 8.290 nan 0.000 0.541 134 W N -0.787 120.565 121.300 0.086 0.000 2.656 134 W HA 0.568 5.256 4.660 0.046 0.000 0.327 134 W C 0.817 177.351 176.519 0.025 0.000 1.041 134 W CA -0.193 57.229 57.345 0.129 0.000 1.229 134 W CB 2.307 31.905 29.460 0.230 0.000 1.397 134 W HN 0.719 nan 8.180 nan 0.000 0.479 135 A N 1.122 124.063 122.820 0.202 0.000 2.024 135 A HA -0.174 4.171 4.320 0.041 0.000 0.220 135 A C 1.723 179.272 177.584 -0.058 0.000 1.164 135 A CA 2.266 54.332 52.037 0.049 0.000 0.643 135 A CB -0.813 18.186 19.000 -0.002 0.000 0.806 135 A HN 0.655 nan 8.150 nan 0.000 0.451 136 T N -3.293 111.225 114.554 -0.061 0.000 3.105 136 T HA 0.320 4.695 4.350 0.041 0.000 0.253 136 T C 0.323 175.007 174.700 -0.027 0.000 1.047 136 T CA 0.072 61.986 62.100 -0.310 0.000 0.944 136 T CB 0.022 68.690 68.868 -0.333 0.000 1.016 136 T HN 0.459 nan 8.240 nan 0.000 0.544 137 Q N 1.121 120.899 119.800 -0.037 0.000 2.304 137 Q HA 0.282 4.646 4.340 0.041 0.000 0.270 137 Q C -0.848 174.998 176.000 -0.258 0.000 1.035 137 Q CA -0.565 55.107 55.803 -0.219 0.000 0.781 137 Q CB 1.096 29.615 28.738 -0.366 0.000 1.261 137 Q HN 0.315 nan 8.270 nan 0.000 0.444 138 Q N 2.835 122.293 119.800 -0.570 0.000 2.406 138 Q HA -0.278 4.086 4.340 0.041 0.000 0.339 138 Q C -0.919 174.878 176.000 -0.339 0.000 1.337 138 Q CA 0.909 56.067 55.803 -1.074 0.000 0.985 138 Q CB -1.078 26.989 28.738 -1.119 0.000 1.216 138 Q HN 0.844 nan 8.270 nan 0.000 0.415 139 D N -2.224 118.165 120.400 -0.019 0.000 2.911 139 D HA -0.224 4.441 4.640 0.041 0.000 0.227 139 D C 0.897 177.251 176.300 0.089 0.000 1.164 139 D CA 2.157 56.252 54.000 0.157 0.000 0.782 139 D CB -1.548 39.433 40.800 0.303 0.000 1.094 139 D HN 0.912 nan 8.370 nan 0.000 0.425 140 G N -0.498 108.327 108.800 0.042 0.000 2.148 140 G HA2 -0.416 3.569 3.960 0.041 0.000 0.254 140 G HA3 -0.416 3.569 3.960 0.041 0.000 0.254 140 G C 0.398 175.308 174.900 0.017 0.000 0.981 140 G CA 0.459 45.585 45.100 0.043 0.000 0.670 140 G HN 0.542 nan 8.290 nan 0.000 0.528 141 R N -0.540 119.961 120.500 0.002 0.000 2.623 141 R HA 0.376 4.740 4.340 0.041 0.000 0.271 141 R C 1.613 177.891 176.300 -0.037 0.000 1.043 141 R CA 0.152 56.248 56.100 -0.008 0.000 1.083 141 R CB 0.879 31.180 30.300 0.002 0.000 0.974 141 R HN 0.087 nan 8.270 nan 0.000 0.436 142 V N 2.538 122.422 119.914 -0.051 0.000 2.331 142 V HA -0.056 4.089 4.120 0.041 0.000 0.242 142 V C 0.646 176.688 176.094 -0.087 0.000 1.034 142 V CA 0.981 63.229 62.300 -0.087 0.000 1.027 142 V CB 0.206 31.976 31.823 -0.089 0.000 0.667 142 V HN 0.441 nan 8.190 nan 0.000 0.457 143 V N 2.690 122.562 119.914 -0.070 0.000 2.408 143 V HA 0.353 4.497 4.120 0.041 0.000 0.267 143 V C 0.445 176.524 176.094 -0.026 0.000 1.047 143 V CA 0.096 62.360 62.300 -0.060 0.000 0.937 143 V CB 0.445 32.221 31.823 -0.078 0.000 0.999 143 V HN 0.675 nan 8.190 nan 0.000 0.472 144 T N 1.227 115.765 114.554 -0.026 0.000 2.937 144 T HA 0.665 5.039 4.350 0.041 0.000 0.283 144 T C -0.774 173.958 174.700 0.053 0.000 1.012 144 T CA -0.932 61.159 62.100 -0.016 0.000 0.997 144 T CB 1.980 70.798 68.868 -0.083 0.000 1.136 144 T HN 0.529 nan 8.240 nan 0.000 0.551 145 D N -0.219 120.243 120.400 0.102 0.000 2.362 145 D HA 0.571 5.236 4.640 0.041 0.000 0.247 145 D C -1.089 175.321 176.300 0.183 0.000 1.050 145 D CA -0.519 53.623 54.000 0.237 0.000 0.839 145 D CB 2.000 43.035 40.800 0.393 0.000 1.283 145 D HN 0.445 nan 8.370 nan 0.000 0.477 146 V N 3.202 123.256 119.914 0.234 0.000 2.378 146 V HA 0.673 4.817 4.120 0.041 0.000 0.288 146 V C -0.888 175.359 176.094 0.254 0.000 1.016 146 V CA -0.629 61.784 62.300 0.188 0.000 0.840 146 V CB 0.474 32.378 31.823 0.136 0.000 0.994 146 V HN 0.435 nan 8.190 nan 0.000 0.431 147 L N 3.852 125.183 121.223 0.179 0.000 2.653 147 L HA 0.778 5.143 4.340 0.041 0.000 0.257 147 L C -3.063 173.889 176.870 0.137 0.000 0.969 147 L CA -1.833 53.088 54.840 0.136 0.000 0.869 147 L CB 1.791 43.822 42.059 -0.046 0.000 1.439 147 L HN 0.290 nan 8.230 nan 0.000 0.414 148 P HA 0.410 nan 4.420 nan 0.000 0.276 148 P C -0.878 176.555 177.300 0.221 0.000 1.230 148 P CA 0.266 63.482 63.100 0.193 0.000 0.776 148 P CB 1.083 32.887 31.700 0.173 0.000 0.888 149 I N 2.724 123.384 120.570 0.151 0.000 2.362 149 I HA 0.275 4.470 4.170 0.041 0.000 0.289 149 I C 0.954 177.083 176.117 0.020 0.000 0.994 149 I CA -1.110 60.228 61.300 0.063 0.000 1.158 149 I CB 1.601 39.590 38.000 -0.019 0.000 1.315 149 I HN 0.242 nan 8.210 nan 0.000 0.451 150 K N 4.531 124.801 120.400 -0.217 0.000 2.484 150 K HA 0.176 4.520 4.320 0.041 0.000 0.280 150 K C 1.084 177.578 176.600 -0.177 0.000 1.013 150 K CA 1.333 57.341 56.287 -0.465 0.000 1.029 150 K CB 0.283 32.344 32.500 -0.731 0.000 0.902 150 K HN 0.924 nan 8.250 nan 0.000 0.481 151 G N 2.491 111.232 108.800 -0.099 0.000 2.241 151 G HA2 -0.238 3.747 3.960 0.041 0.000 0.244 151 G HA3 -0.238 3.747 3.960 0.041 0.000 0.244 151 G C 0.528 175.432 174.900 0.007 0.000 0.998 151 G CA 0.076 45.156 45.100 -0.033 0.000 0.621 151 G HN 0.834 nan 8.290 nan 0.000 0.519 152 G N -0.210 108.596 108.800 0.010 0.000 3.805 152 G HA2 0.529 4.513 3.960 0.041 0.000 0.290 152 G HA3 0.529 4.513 3.960 0.041 0.000 0.290 152 G C 0.787 175.679 174.900 -0.012 0.000 1.077 152 G CA 0.930 46.041 45.100 0.018 0.000 0.852 152 G HN 0.398 nan 8.290 nan 0.000 0.531 153 E N 0.326 120.495 120.200 -0.051 0.000 2.110 153 E HA -0.052 4.323 4.350 0.041 0.000 0.193 153 E C 1.075 177.459 176.600 -0.360 0.000 0.988 153 E CA 0.908 57.165 56.400 -0.237 0.000 0.804 153 E CB 0.020 29.522 29.700 -0.330 0.000 0.745 153 E HN 0.441 nan 8.360 nan 0.000 0.458 154 H N -0.198 118.855 119.070 -0.028 0.000 2.490 154 H HA 0.218 4.799 4.556 0.041 0.000 0.285 154 H C 0.061 175.375 175.328 -0.023 0.000 1.127 154 H CA 0.251 56.280 56.048 -0.032 0.000 0.993 154 H CB -0.157 29.587 29.762 -0.030 0.000 1.653 154 H HN 0.126 nan 8.280 nan 0.000 0.557 155 T N -2.150 112.431 114.554 0.046 0.000 2.884 155 T HA 0.371 4.746 4.350 0.041 0.000 0.277 155 T C 1.162 175.878 174.700 0.026 0.000 0.976 155 T CA -0.824 61.300 62.100 0.039 0.000 0.956 155 T CB 1.277 70.166 68.868 0.034 0.000 1.113 155 T HN 0.157 nan 8.240 nan 0.000 0.554 156 L N 0.939 122.186 121.223 0.040 0.000 2.685 156 L HA 0.324 4.689 4.340 0.041 0.000 0.233 156 L C 0.461 177.349 176.870 0.030 0.000 1.173 156 L CA -0.491 54.379 54.840 0.049 0.000 0.961 156 L CB -0.119 42.016 42.059 0.127 0.000 1.217 156 L HN 0.587 nan 8.230 nan 0.000 0.478 157 V N -4.791 115.129 119.914 0.010 0.000 3.177 157 V HA 0.439 4.584 4.120 0.041 0.000 0.319 157 V C 1.226 177.324 176.094 0.006 0.000 1.125 157 V CA -0.147 62.142 62.300 -0.019 0.000 1.029 157 V CB 1.544 33.354 31.823 -0.022 0.000 1.119 157 V HN 0.152 nan 8.190 nan 0.000 0.452 158 S N -0.317 115.388 115.700 0.009 0.000 2.561 158 S HA -0.078 4.417 4.470 0.041 0.000 0.225 158 S C 1.428 176.080 174.600 0.087 0.000 0.977 158 S CA 0.737 58.974 58.200 0.062 0.000 0.926 158 S CB -0.768 62.474 63.200 0.071 0.000 0.769 158 S HN 1.392 nan 8.310 nan 0.000 0.533 159 S N 1.617 117.356 115.700 0.066 0.000 2.631 159 S HA 0.179 4.673 4.470 0.041 0.000 0.217 159 S C 0.908 175.540 174.600 0.052 0.000 0.958 159 S CA -0.092 58.156 58.200 0.079 0.000 0.920 159 S CB -0.639 62.604 63.200 0.070 0.000 0.776 159 S HN 0.668 nan 8.310 nan 0.000 0.517 160 S N 1.695 117.410 115.700 0.026 0.000 2.606 160 S HA 0.539 5.033 4.470 0.041 0.000 0.257 160 S C 0.866 175.387 174.600 -0.132 0.000 1.327 160 S CA 0.097 58.269 58.200 -0.048 0.000 0.984 160 S CB 1.039 64.216 63.200 -0.039 0.000 0.941 160 S HN 0.694 nan 8.310 nan 0.000 0.576 161 S N 0.250 115.740 115.700 -0.351 0.000 4.772 161 S HA 0.207 4.701 4.470 0.041 0.000 0.177 161 S C 1.450 175.647 174.600 -0.672 0.000 1.117 161 S CA -0.461 57.223 58.200 -0.859 0.000 1.250 161 S CB -0.408 62.084 63.200 -1.179 0.000 1.749 161 S HN 0.597 nan 8.310 nan 0.000 0.589 162 R N 1.328 121.482 120.500 -0.576 0.000 2.148 162 R HA 0.151 4.515 4.340 0.041 0.000 0.227 162 R C 1.059 177.204 176.300 -0.259 0.000 1.103 162 R CA 0.999 56.842 56.100 -0.428 0.000 0.983 162 R CB -0.143 29.855 30.300 -0.505 0.000 0.874 162 R HN 0.581 nan 8.270 nan 0.000 0.451 163 Q N 1.631 121.272 119.800 -0.266 0.000 2.274 163 Q HA 0.052 4.416 4.340 0.041 0.000 0.256 163 Q C -0.863 175.115 176.000 -0.037 0.000 0.927 163 Q CA -0.240 55.532 55.803 -0.051 0.000 0.939 163 Q CB 1.257 30.014 28.738 0.032 0.000 1.201 163 Q HN 0.034 nan 8.270 nan 0.000 0.426 164 E N 3.017 123.223 120.200 0.009 0.000 2.452 164 E HA -0.054 4.321 4.350 0.041 0.000 0.261 164 E C -1.035 175.585 176.600 0.032 0.000 0.987 164 E CA -0.243 56.180 56.400 0.039 0.000 0.926 164 E CB 0.508 30.236 29.700 0.047 0.000 0.934 164 E HN 0.488 nan 8.360 nan 0.000 0.452 165 L N 5.628 126.892 121.223 0.068 0.000 2.342 165 L HA 0.326 4.690 4.340 0.041 0.000 0.285 165 L C 0.381 177.298 176.870 0.078 0.000 1.095 165 L CA 0.321 55.205 54.840 0.073 0.000 0.843 165 L CB 0.328 42.463 42.059 0.127 0.000 1.201 165 L HN 0.595 nan 8.230 nan 0.000 0.445 166 G N 5.540 114.341 108.800 0.002 0.000 2.554 166 G HA2 0.031 4.015 3.960 0.041 0.000 0.238 166 G HA3 0.031 4.015 3.960 0.041 0.000 0.238 166 G C -0.210 174.707 174.900 0.029 0.000 1.259 166 G CA -0.563 44.481 45.100 -0.093 0.000 0.843 166 G HN 0.812 nan 8.290 nan 0.000 0.582 167 W N 1.885 123.214 121.300 0.049 0.000 2.158 167 W HA 0.456 5.139 4.660 0.039 0.000 0.339 167 W C -0.077 176.454 176.519 0.020 0.000 1.294 167 W CA -0.273 57.047 57.345 -0.041 0.000 1.231 167 W CB -0.246 29.160 29.460 -0.090 0.000 1.143 167 W HN 0.709 nan 8.180 nan 0.000 0.571 168 H N -0.713 118.430 119.070 0.122 0.000 3.094 168 H HA 0.216 4.797 4.556 0.040 0.000 0.346 168 H C -1.158 174.149 175.328 -0.034 0.000 1.238 168 H CA -0.913 55.163 56.048 0.047 0.000 1.209 168 H CB 0.390 30.124 29.762 -0.047 0.000 1.911 168 H HN 0.204 nan 8.280 nan 0.000 0.540 169 T N 2.075 116.700 114.554 0.119 0.000 2.870 169 T HA 0.030 4.405 4.350 0.041 0.000 0.300 169 T C 0.511 175.345 174.700 0.223 0.000 0.989 169 T CA -0.056 62.108 62.100 0.106 0.000 1.139 169 T CB 0.683 69.605 68.868 0.090 0.000 0.920 169 T HN 0.487 nan 8.240 nan 0.000 0.537 170 E N 2.999 123.368 120.200 0.282 0.000 2.415 170 E HA -0.008 4.366 4.350 0.041 0.000 0.263 170 E C 0.223 176.949 176.600 0.210 0.000 0.995 170 E CA 0.226 56.831 56.400 0.340 0.000 0.915 170 E CB 0.048 29.959 29.700 0.352 0.000 0.951 170 E HN 0.567 nan 8.360 nan 0.000 0.449 171 D N 2.792 123.283 120.400 0.151 0.000 2.708 171 D HA -0.285 4.379 4.640 0.041 0.000 0.236 171 D C 0.681 176.941 176.300 -0.068 0.000 1.146 171 D CA 0.785 54.797 54.000 0.019 0.000 0.662 171 D CB -1.268 39.455 40.800 -0.128 0.000 1.059 171 D HN 0.540 nan 8.370 nan 0.000 0.428 172 A N 0.256 123.121 122.820 0.074 0.000 1.948 172 A HA -0.203 4.141 4.320 0.041 0.000 0.220 172 A C 1.929 179.509 177.584 -0.007 0.000 1.177 172 A CA 1.932 53.999 52.037 0.051 0.000 0.636 172 A CB -0.979 18.090 19.000 0.115 0.000 0.815 172 A HN 0.540 nan 8.150 nan 0.000 0.449 173 F N -0.108 119.789 119.950 -0.087 0.000 2.307 173 F HA 0.099 4.655 4.527 0.049 0.000 0.301 173 F C 1.044 176.779 175.800 -0.109 0.000 1.076 173 F CA 0.884 58.822 58.000 -0.104 0.000 1.383 173 F CB -0.551 38.349 39.000 -0.167 0.000 1.055 173 F HN 0.132 nan 8.300 nan 0.000 0.526 174 S N 1.553 116.641 115.700 -1.019 0.000 2.475 174 S HA 0.398 4.892 4.470 0.041 0.000 0.298 174 S C -1.546 172.753 174.600 -0.502 0.000 1.119 174 S CA -1.720 55.913 58.200 -0.945 0.000 1.085 174 S CB 1.256 63.796 63.200 -1.101 0.000 1.028 174 S HN -0.044 nan 8.310 nan 0.000 0.489 175 P HA 0.015 nan 4.420 nan 0.000 0.234 175 P C -0.107 176.956 177.300 -0.395 0.000 1.167 175 P CA 0.751 63.550 63.100 -0.501 0.000 0.763 175 P CB -0.162 31.185 31.700 -0.589 0.000 0.835 176 Y N 0.332 120.603 120.300 -0.050 0.000 2.524 176 Y HA 0.192 4.762 4.550 0.033 0.000 0.266 176 Y C 1.492 177.400 175.900 0.013 0.000 1.180 176 Y CA -1.313 56.733 58.100 -0.090 0.000 1.244 176 Y CB -0.909 37.451 38.460 -0.167 0.000 1.125 176 Y HN -0.019 nan 8.280 nan 0.000 0.524 177 R N 0.865 121.500 120.500 0.225 0.000 2.784 177 R HA 0.488 4.853 4.340 0.041 0.000 0.266 177 R C 0.336 176.852 176.300 0.361 0.000 1.044 177 R CA -0.047 56.287 56.100 0.392 0.000 1.151 177 R CB 0.454 30.857 30.300 0.172 0.000 1.037 177 R HN 0.105 nan 8.270 nan 0.000 0.478 178 A N 1.548 124.676 122.820 0.513 0.000 2.483 178 A HA 0.016 4.361 4.320 0.041 0.000 0.238 178 A C 0.281 177.959 177.584 0.156 0.000 1.070 178 A CA -0.202 52.089 52.037 0.423 0.000 0.770 178 A CB 0.208 19.396 19.000 0.313 0.000 1.008 178 A HN 0.906 nan 8.150 nan 0.000 0.497 179 D N -0.532 119.919 120.400 0.085 0.000 2.183 179 D HA 0.058 4.723 4.640 0.041 0.000 0.205 179 D C -0.445 175.583 176.300 -0.453 0.000 0.962 179 D CA 1.718 55.601 54.000 -0.195 0.000 0.849 179 D CB 0.003 40.681 40.800 -0.203 0.000 0.978 179 D HN 0.590 nan 8.370 nan 0.000 0.488 180 Y N -0.570 119.778 120.300 0.080 0.000 2.477 180 Y HA 0.415 4.964 4.550 -0.002 0.000 0.347 180 Y C -0.284 175.668 175.900 0.086 0.000 0.981 180 Y CA -1.028 57.120 58.100 0.080 0.000 1.033 180 Y CB 2.250 40.767 38.460 0.094 0.000 1.245 180 Y HN -0.427 nan 8.280 nan 0.000 0.455 181 V N 2.601 122.632 119.914 0.196 0.000 2.357 181 V HA 0.628 4.773 4.120 0.041 0.000 0.284 181 V C 0.294 176.419 176.094 0.052 0.000 1.018 181 V CA -0.764 61.579 62.300 0.073 0.000 0.841 181 V CB 1.215 32.994 31.823 -0.073 0.000 0.991 181 V HN 0.940 nan 8.190 nan 0.000 0.437 182 G N 5.173 114.012 108.800 0.065 0.000 2.356 182 G HA2 0.684 4.668 3.960 0.041 0.000 0.298 182 G HA3 0.684 4.668 3.960 0.041 0.000 0.298 182 G C -0.961 173.797 174.900 -0.238 0.000 1.145 182 G CA -0.427 44.579 45.100 -0.158 0.000 0.850 182 G HN 0.589 nan 8.290 nan 0.000 0.487 183 L N 1.960 122.958 121.223 -0.375 0.000 2.409 183 L HA 0.512 4.877 4.340 0.041 0.000 0.272 183 L C -0.645 176.064 176.870 -0.268 0.000 0.980 183 L CA -0.737 53.953 54.840 -0.251 0.000 0.826 183 L CB 2.410 44.340 42.059 -0.214 0.000 1.268 183 L HN 0.387 nan 8.230 nan 0.000 0.407 184 L N 2.268 123.377 121.223 -0.190 0.000 2.325 184 L HA 0.504 4.868 4.340 0.041 0.000 0.281 184 L C -0.063 176.710 176.870 -0.162 0.000 1.004 184 L CA -0.131 54.612 54.840 -0.162 0.000 0.823 184 L CB 1.986 43.967 42.059 -0.131 0.000 1.236 184 L HN 0.619 nan 8.230 nan 0.000 0.415 185 S N 4.602 120.218 115.700 -0.139 0.000 2.416 185 S HA 0.301 4.795 4.470 0.041 0.000 0.287 185 S C 1.037 175.548 174.600 -0.148 0.000 1.139 185 S CA -0.553 57.571 58.200 -0.128 0.000 1.058 185 S CB 0.466 63.606 63.200 -0.100 0.000 0.967 185 S HN 0.764 nan 8.310 nan 0.000 0.495 186 L N 4.673 125.764 121.223 -0.221 0.000 2.131 186 L HA 0.189 4.553 4.340 0.041 0.000 0.206 186 L C 1.153 177.960 176.870 -0.104 0.000 1.087 186 L CA 0.615 55.295 54.840 -0.267 0.000 0.767 186 L CB -0.140 41.535 42.059 -0.638 0.000 0.917 186 L HN 0.701 nan 8.230 nan 0.000 0.441 187 R N -1.413 119.075 120.500 -0.021 0.000 2.664 187 R HA 0.396 4.761 4.340 0.041 0.000 0.266 187 R C -1.208 175.099 176.300 0.011 0.000 1.046 187 R CA -0.757 55.356 56.100 0.022 0.000 0.885 187 R CB 0.857 31.207 30.300 0.084 0.000 1.254 187 R HN -0.231 nan 8.270 nan 0.000 0.465 188 N N 1.483 120.171 118.700 -0.019 0.000 2.732 188 N HA 0.178 4.943 4.740 0.041 0.000 0.230 188 N C -2.140 173.337 175.510 -0.054 0.000 1.487 188 N CA -1.458 51.556 53.050 -0.061 0.000 0.765 188 N CB 1.232 39.668 38.487 -0.085 0.000 1.384 188 N HN 0.536 nan 8.380 nan 0.000 0.530 189 P HA 0.006 nan 4.420 nan 0.000 0.220 189 P C -0.098 177.186 177.300 -0.026 0.000 1.148 189 P CA 1.149 64.237 63.100 -0.019 0.000 0.803 189 P CB 0.513 32.211 31.700 -0.002 0.000 0.782 190 D N -1.211 119.161 120.400 -0.046 0.000 2.363 190 D HA 0.181 4.846 4.640 0.041 0.000 0.214 190 D C 1.058 177.329 176.300 -0.049 0.000 1.093 190 D CA 0.391 54.368 54.000 -0.037 0.000 0.837 190 D CB 0.106 40.890 40.800 -0.027 0.000 0.948 190 D HN 0.153 nan 8.370 nan 0.000 0.507 191 G N 1.452 110.211 108.800 -0.068 0.000 2.256 191 G HA2 -0.268 3.716 3.960 0.041 0.000 0.272 191 G HA3 -0.268 3.716 3.960 0.041 0.000 0.272 191 G C 0.329 175.186 174.900 -0.071 0.000 1.076 191 G CA -0.147 44.919 45.100 -0.057 0.000 0.882 191 G HN 0.237 nan 8.290 nan 0.000 0.497 192 V N 0.403 120.234 119.914 -0.138 0.000 2.572 192 V HA 0.519 4.663 4.120 0.041 0.000 0.291 192 V C 1.144 177.177 176.094 -0.101 0.000 1.039 192 V CA 0.250 62.456 62.300 -0.157 0.000 1.055 192 V CB 1.158 32.742 31.823 -0.397 0.000 0.969 192 V HN 1.235 nan 8.190 nan 0.000 0.482 193 A N 4.328 127.125 122.820 -0.039 0.000 2.331 193 A HA 0.583 4.928 4.320 0.041 0.000 0.283 193 A C 0.489 178.064 177.584 -0.015 0.000 1.142 193 A CA -0.323 51.701 52.037 -0.021 0.000 0.812 193 A CB 0.242 19.253 19.000 0.018 0.000 1.074 193 A HN 0.798 nan 8.150 nan 0.000 0.497 194 T N 2.182 116.713 114.554 -0.038 0.000 2.913 194 T HA 0.473 4.847 4.350 0.041 0.000 0.297 194 T C 0.723 175.403 174.700 -0.033 0.000 1.029 194 T CA 0.441 62.526 62.100 -0.025 0.000 1.104 194 T CB 0.588 69.416 68.868 -0.066 0.000 0.964 194 T HN 0.877 nan 8.240 nan 0.000 0.532 195 T N 1.207 115.752 114.554 -0.015 0.000 2.895 195 T HA 0.797 5.172 4.350 0.041 0.000 0.283 195 T C -0.575 174.031 174.700 -0.156 0.000 1.014 195 T CA -0.946 61.112 62.100 -0.070 0.000 1.037 195 T CB 0.735 69.610 68.868 0.012 0.000 1.006 195 T HN 0.398 nan 8.240 nan 0.000 0.468 196 L N 0.863 121.840 121.223 -0.411 0.000 2.424 196 L HA 0.849 5.213 4.340 0.041 0.000 0.258 196 L C -0.684 175.825 176.870 -0.602 0.000 0.995 196 L CA -1.249 53.291 54.840 -0.501 0.000 0.821 196 L CB 2.330 44.031 42.059 -0.596 0.000 1.383 196 L HN 1.071 nan 8.230 nan 0.000 0.410 197 A N 0.704 123.303 122.820 -0.368 0.000 2.547 197 A HA 0.823 5.167 4.320 0.041 0.000 0.297 197 A C -0.566 176.800 177.584 -0.364 0.000 1.056 197 A CA -0.034 51.850 52.037 -0.255 0.000 0.688 197 A CB 1.646 20.454 19.000 -0.321 0.000 1.282 197 A HN 0.751 nan 8.150 nan 0.000 0.400 198 G N -0.463 108.132 108.800 -0.342 0.000 2.568 198 G HA2 0.531 4.515 3.960 0.041 0.000 0.293 198 G HA3 0.531 4.515 3.960 0.041 0.000 0.293 198 G C -0.329 174.482 174.900 -0.148 0.000 1.347 198 G CA -0.549 44.335 45.100 -0.361 0.000 1.039 198 G HN 1.103 nan 8.290 nan 0.000 0.523 199 V N 2.040 121.914 119.914 -0.068 0.000 2.529 199 V HA 0.152 4.296 4.120 0.041 0.000 0.292 199 V C -1.397 174.688 176.094 -0.014 0.000 1.028 199 V CA -0.646 61.623 62.300 -0.052 0.000 1.074 199 V CB 1.126 32.943 31.823 -0.011 0.000 0.958 199 V HN 0.580 nan 8.190 nan 0.000 0.481 200 P HA 0.190 nan 4.420 nan 0.000 0.230 200 P C 0.800 178.105 177.300 0.008 0.000 1.791 200 P CA 0.004 63.097 63.100 -0.012 0.000 1.020 200 P CB 0.310 31.986 31.700 -0.039 0.000 1.977 201 L N 0.239 121.477 121.223 0.025 0.000 2.291 201 L HA -0.088 4.276 4.340 0.041 0.000 0.214 201 L C 1.419 178.301 176.870 0.021 0.000 1.120 201 L CA 1.127 55.984 54.840 0.027 0.000 0.799 201 L CB -0.322 41.758 42.059 0.035 0.000 0.925 201 L HN 0.088 nan 8.230 nan 0.000 0.446 202 D N -0.270 120.143 120.400 0.021 0.000 2.348 202 D HA -0.122 4.543 4.640 0.041 0.000 0.216 202 D C 1.251 177.559 176.300 0.013 0.000 0.970 202 D CA 0.929 54.938 54.000 0.015 0.000 0.889 202 D CB 0.140 40.949 40.800 0.015 0.000 0.912 202 D HN 0.369 nan 8.370 nan 0.000 0.524 203 D N -0.719 119.690 120.400 0.014 0.000 2.473 203 D HA 0.087 4.752 4.640 0.041 0.000 0.242 203 D C 0.565 176.875 176.300 0.016 0.000 1.106 203 D CA -0.116 53.893 54.000 0.014 0.000 0.854 203 D CB 1.423 42.231 40.800 0.012 0.000 1.192 203 D HN 0.145 nan 8.370 nan 0.000 0.503 204 L N 4.076 125.310 121.223 0.019 0.000 2.369 204 L HA 0.073 4.438 4.340 0.041 0.000 0.279 204 L C 0.837 177.725 176.870 0.029 0.000 1.108 204 L CA -0.268 54.588 54.840 0.026 0.000 0.852 204 L CB 0.554 42.633 42.059 0.033 0.000 1.169 204 L HN 0.038 nan 8.230 nan 0.000 0.452 205 D N 2.933 123.351 120.400 0.031 0.000 2.357 205 D HA -0.081 4.584 4.640 0.041 0.000 0.242 205 D C 0.598 176.918 176.300 0.034 0.000 1.153 205 D CA -0.435 53.582 54.000 0.028 0.000 0.918 205 D CB 1.357 42.173 40.800 0.027 0.000 1.181 205 D HN 0.649 nan 8.370 nan 0.000 0.435 206 E N 0.801 121.015 120.200 0.024 0.000 2.110 206 E HA -0.241 4.134 4.350 0.041 0.000 0.193 206 E C 2.114 178.733 176.600 0.033 0.000 0.988 206 E CA 0.637 57.049 56.400 0.020 0.000 0.804 206 E CB 0.109 29.811 29.700 0.003 0.000 0.745 206 E HN 0.520 nan 8.360 nan 0.000 0.458 207 R N -0.215 120.307 120.500 0.035 0.000 2.066 207 R HA -0.094 4.271 4.340 0.041 0.000 0.232 207 R C 2.213 178.556 176.300 0.071 0.000 1.131 207 R CA 1.978 58.105 56.100 0.045 0.000 0.955 207 R CB -0.297 30.026 30.300 0.038 0.000 0.851 207 R HN 0.129 nan 8.270 nan 0.000 0.432 208 T N 1.750 116.347 114.554 0.072 0.000 2.720 208 T HA -0.166 4.209 4.350 0.041 0.000 0.268 208 T C 1.669 176.441 174.700 0.121 0.000 1.037 208 T CA 1.296 63.451 62.100 0.092 0.000 1.144 208 T CB -0.259 68.652 68.868 0.072 0.000 0.864 208 T HN 0.122 nan 8.240 nan 0.000 0.444 209 L N 1.503 122.796 121.223 0.117 0.000 2.012 209 L HA -0.111 4.253 4.340 0.041 0.000 0.210 209 L C 2.127 179.161 176.870 0.273 0.000 1.073 209 L CA 1.931 56.882 54.840 0.185 0.000 0.748 209 L CB -0.741 41.405 42.059 0.145 0.000 0.891 209 L HN 0.180 nan 8.230 nan 0.000 0.431 210 D N -1.552 118.944 120.400 0.161 0.000 2.117 210 D HA -0.176 4.489 4.640 0.041 0.000 0.197 210 D C 2.119 178.549 176.300 0.216 0.000 0.987 210 D CA 1.370 55.458 54.000 0.146 0.000 0.829 210 D CB 0.085 40.922 40.800 0.060 0.000 0.961 210 D HN 0.202 nan 8.370 nan 0.000 0.460 211 V N 0.364 120.396 119.914 0.197 0.000 2.358 211 V HA -0.193 3.952 4.120 0.041 0.000 0.246 211 V C 2.497 178.814 176.094 0.371 0.000 1.047 211 V CA 1.154 63.591 62.300 0.228 0.000 1.035 211 V CB -0.465 31.473 31.823 0.193 0.000 0.658 211 V HN 0.323 nan 8.190 nan 0.000 0.452 212 L N -1.523 119.889 121.223 0.316 0.000 2.275 212 L HA -0.104 4.260 4.340 0.041 0.000 0.215 212 L C 2.144 179.090 176.870 0.127 0.000 1.119 212 L CA 1.367 56.311 54.840 0.174 0.000 0.790 212 L CB -0.464 41.571 42.059 -0.040 0.000 0.919 212 L HN 0.261 nan 8.230 nan 0.000 0.443 213 F N -0.341 119.682 119.950 0.122 0.000 2.748 213 F HA 0.005 4.555 4.527 0.039 0.000 0.299 213 F C 1.434 177.309 175.800 0.124 0.000 1.154 213 F CA 0.257 58.315 58.000 0.096 0.000 1.446 213 F CB 0.052 39.087 39.000 0.058 0.000 1.112 213 F HN 0.125 nan 8.300 nan 0.000 0.584 214 Q N 0.068 120.057 119.800 0.316 0.000 2.205 214 Q HA 0.179 4.544 4.340 0.041 0.000 0.249 214 Q C -0.141 175.981 176.000 0.203 0.000 0.948 214 Q CA -0.566 55.364 55.803 0.212 0.000 0.895 214 Q CB 0.850 29.671 28.738 0.139 0.000 1.249 214 Q HN 0.195 nan 8.270 nan 0.000 0.458 215 E N 1.602 121.868 120.200 0.110 0.000 1.979 215 E HA 0.068 4.443 4.350 0.041 0.000 0.285 215 E C -0.196 176.395 176.600 -0.015 0.000 1.188 215 E CA 0.095 56.547 56.400 0.087 0.000 1.214 215 E CB 0.189 29.925 29.700 0.059 0.000 1.210 215 E HN 0.248 nan 8.360 nan 0.000 0.477 216 R N 1.269 121.684 120.500 -0.142 0.000 2.616 216 R HA 0.222 4.586 4.340 0.041 0.000 0.427 216 R C -0.778 175.027 176.300 -0.825 0.000 1.030 216 R CA -0.194 55.608 56.100 -0.496 0.000 1.133 216 R CB 0.578 30.494 30.300 -0.641 0.000 1.444 216 R HN 0.138 nan 8.270 nan 0.000 0.578 217 F N 0.333 120.298 119.950 0.026 0.000 2.588 217 F HA 0.515 5.067 4.527 0.041 0.000 0.314 217 F C -0.261 175.557 175.800 0.031 0.000 1.069 217 F CA -1.092 56.926 58.000 0.029 0.000 0.931 217 F CB 1.564 40.582 39.000 0.031 0.000 1.260 217 F HN -0.289 nan 8.300 nan 0.000 0.465 218 L N 3.736 125.083 121.223 0.207 0.000 2.341 218 L HA 0.640 5.005 4.340 0.041 0.000 0.278 218 L C -0.908 176.051 176.870 0.149 0.000 1.005 218 L CA -0.541 54.381 54.840 0.137 0.000 0.818 218 L CB 1.885 43.998 42.059 0.090 0.000 1.259 218 L HN 0.505 nan 8.230 nan 0.000 0.418 219 I N 3.323 123.975 120.570 0.136 0.000 2.468 219 I HA 0.421 4.616 4.170 0.041 0.000 0.284 219 I C -0.315 175.890 176.117 0.146 0.000 1.038 219 I CA -0.512 60.876 61.300 0.147 0.000 1.083 219 I CB 1.828 39.910 38.000 0.138 0.000 1.223 219 I HN 0.602 nan 8.210 nan 0.000 0.443 220 R N 5.675 126.255 120.500 0.134 0.000 2.573 220 R HA 0.528 4.892 4.340 0.041 0.000 0.272 220 R C -2.547 173.664 176.300 -0.149 0.000 1.009 220 R CA -1.752 54.370 56.100 0.037 0.000 1.059 220 R CB 0.991 31.339 30.300 0.079 0.000 1.112 220 R HN 0.216 nan 8.270 nan 0.000 0.517 221 P HA -0.022 nan 4.420 nan 0.000 0.268 221 P C -1.038 175.729 177.300 -0.888 0.000 1.205 221 P CA -0.192 62.292 63.100 -1.027 0.000 0.771 221 P CB 0.394 31.208 31.700 -1.477 0.000 0.858 222 D N 0.493 120.327 120.400 -0.944 0.000 2.398 222 D HA 0.049 4.714 4.640 0.041 0.000 0.247 222 D C 0.284 176.185 176.300 -0.666 0.000 1.227 222 D CA -0.324 52.830 54.000 -1.410 0.000 0.980 222 D CB 0.165 40.402 40.800 -0.937 0.000 1.106 222 D HN 0.174 nan 8.370 nan 0.000 0.493 223 D N -1.008 119.132 120.400 -0.434 0.000 2.310 223 D HA -0.119 4.545 4.640 0.041 0.000 0.212 223 D C 1.891 178.122 176.300 -0.115 0.000 0.965 223 D CA 0.974 54.897 54.000 -0.127 0.000 0.879 223 D CB -0.348 40.478 40.800 0.044 0.000 0.921 223 D HN 0.473 nan 8.370 nan 0.000 0.510 224 S N -0.507 115.077 115.700 -0.194 0.000 2.474 224 S HA -0.162 4.333 4.470 0.041 0.000 0.235 224 S C 1.449 175.860 174.600 -0.314 0.000 0.997 224 S CA 0.731 58.782 58.200 -0.248 0.000 0.949 224 S CB -0.387 62.607 63.200 -0.344 0.000 0.766 224 S HN 0.386 nan 8.310 nan 0.000 0.517 225 H N 0.515 119.489 119.070 -0.159 0.000 2.551 225 H HA 0.408 4.987 4.556 0.039 0.000 0.271 225 H C 0.237 175.640 175.328 0.125 0.000 0.984 225 H CA -0.149 55.850 56.048 -0.082 0.000 1.164 225 H CB 0.079 29.674 29.762 -0.280 0.000 1.437 225 H HN 0.399 nan 8.280 nan 0.000 0.550 226 L N 0.955 122.260 121.223 0.136 0.000 2.417 226 L HA 0.031 4.396 4.340 0.041 0.000 0.268 226 L C 1.702 178.613 176.870 0.068 0.000 1.158 226 L CA -0.052 54.850 54.840 0.103 0.000 0.819 226 L CB 1.095 43.166 42.059 0.021 0.000 1.112 226 L HN 0.041 nan 8.230 nan 0.000 0.458 227 Q N 1.060 120.722 119.800 -0.230 0.000 2.135 227 Q HA -0.174 4.190 4.340 0.041 0.000 0.204 227 Q C 1.885 177.782 176.000 -0.171 0.000 0.981 227 Q CA 1.143 56.611 55.803 -0.558 0.000 0.856 227 Q CB -0.060 28.260 28.738 -0.697 0.000 0.902 227 Q HN 0.637 nan 8.270 nan 0.000 0.425 228 V N 1.253 121.122 119.914 -0.075 0.000 2.970 228 V HA -0.114 4.031 4.120 0.041 0.000 0.260 228 V C 0.680 176.824 176.094 0.083 0.000 1.100 228 V CA 1.142 63.440 62.300 -0.003 0.000 1.122 228 V CB -0.153 31.667 31.823 -0.005 0.000 0.721 228 V HN 0.395 nan 8.190 nan 0.000 0.483 229 N N 1.432 120.203 118.700 0.118 0.000 2.276 229 N HA 0.163 4.928 4.740 0.041 0.000 0.212 229 N C -0.078 175.649 175.510 0.361 0.000 1.127 229 N CA 0.103 53.286 53.050 0.222 0.000 0.834 229 N CB 0.016 38.579 38.487 0.128 0.000 1.014 229 N HN 0.601 nan 8.380 nan 0.000 0.491 230 N N -0.550 118.349 118.700 0.332 0.000 2.469 230 N HA 0.285 5.050 4.740 0.041 0.000 0.286 230 N C -0.475 175.239 175.510 0.339 0.000 1.275 230 N CA -0.426 52.901 53.050 0.461 0.000 0.790 230 N CB 1.524 40.265 38.487 0.424 0.000 1.446 230 N HN -0.171 nan 8.380 nan 0.000 0.501 231 S N 0.034 115.949 115.700 0.358 0.000 2.600 231 S HA 0.134 4.628 4.470 0.041 0.000 0.265 231 S C 0.109 174.770 174.600 0.103 0.000 1.325 231 S CA -0.230 58.066 58.200 0.161 0.000 1.002 231 S CB 0.336 63.624 63.200 0.147 0.000 0.921 231 S HN 0.386 nan 8.310 nan 0.000 0.554 232 T N 2.514 117.091 114.554 0.039 0.000 2.784 232 T HA 0.528 4.903 4.350 0.041 0.000 0.291 232 T C 0.272 175.003 174.700 0.051 0.000 0.942 232 T CA 0.192 62.308 62.100 0.027 0.000 1.161 232 T CB -0.123 68.744 68.868 -0.002 0.000 0.885 232 T HN 0.803 nan 8.240 nan 0.000 0.534 233 A N 3.623 126.484 122.820 0.068 0.000 2.552 233 A HA 0.641 4.986 4.320 0.041 0.000 0.308 233 A C -1.628 176.010 177.584 0.090 0.000 1.114 233 A CA -0.954 51.132 52.037 0.081 0.000 0.610 233 A CB 0.796 19.860 19.000 0.107 0.000 1.402 233 A HN 0.487 nan 8.150 nan 0.000 0.563 234 Q N 0.202 120.059 119.800 0.095 0.000 2.721 234 Q HA 0.535 4.900 4.340 0.041 0.000 0.257 234 Q C 0.105 176.180 176.000 0.124 0.000 1.070 234 Q CA 0.610 56.485 55.803 0.119 0.000 0.910 234 Q CB 1.142 29.937 28.738 0.094 0.000 1.163 234 Q HN 0.883 nan 8.270 nan 0.000 0.501 235 Q N 0.721 120.616 119.800 0.159 0.000 2.375 235 Q HA 0.523 4.887 4.340 0.041 0.000 0.316 235 Q C 0.733 176.822 176.000 0.149 0.000 0.927 235 Q CA 0.118 56.009 55.803 0.146 0.000 1.029 235 Q CB 0.235 29.069 28.738 0.161 0.000 1.202 235 Q HN 0.736 nan 8.270 nan 0.000 0.431 236 G N -0.029 108.855 108.800 0.141 0.000 2.223 236 G HA2 -0.118 3.866 3.960 0.041 0.000 0.200 236 G HA3 -0.118 3.866 3.960 0.041 0.000 0.200 236 G C 0.686 175.679 174.900 0.156 0.000 1.061 236 G CA 0.204 45.352 45.100 0.079 0.000 0.790 236 G HN 0.465 nan 8.290 nan 0.000 0.498 237 R N -0.092 120.540 120.500 0.219 0.000 2.088 237 R HA -0.033 4.331 4.340 0.041 0.000 0.232 237 R C 2.348 178.813 176.300 0.275 0.000 1.136 237 R CA 2.461 58.735 56.100 0.290 0.000 0.926 237 R CB -0.329 30.075 30.300 0.173 0.000 0.837 237 R HN 0.335 nan 8.270 nan 0.000 0.429 238 V N 1.107 121.113 119.914 0.154 0.000 2.667 238 V HA -0.128 4.016 4.120 0.041 0.000 0.252 238 V C 1.772 177.932 176.094 0.109 0.000 1.065 238 V CA 1.741 64.116 62.300 0.125 0.000 1.083 238 V CB -0.482 31.394 31.823 0.087 0.000 0.692 238 V HN 0.349 nan 8.190 nan 0.000 0.468 239 E N 0.085 120.311 120.200 0.044 0.000 2.268 239 E HA -0.099 4.275 4.350 0.041 0.000 0.195 239 E C 1.771 178.337 176.600 -0.057 0.000 0.995 239 E CA 0.975 57.362 56.400 -0.021 0.000 0.836 239 E CB -0.391 29.260 29.700 -0.082 0.000 0.763 239 E HN 0.669 nan 8.360 nan 0.000 0.491 240 F N 1.026 121.034 119.950 0.096 0.000 2.451 240 F HA -0.091 4.463 4.527 0.044 0.000 0.299 240 F C 2.098 177.926 175.800 0.046 0.000 1.101 240 F CA 0.529 58.570 58.000 0.068 0.000 1.436 240 F CB 0.126 39.161 39.000 0.058 0.000 1.074 240 F HN -0.010 nan 8.300 nan 0.000 0.553 241 E N 0.197 120.518 120.200 0.201 0.000 2.047 241 E HA -0.136 4.238 4.350 0.041 0.000 0.191 241 E C 2.609 179.269 176.600 0.099 0.000 0.987 241 E CA 1.205 57.682 56.400 0.130 0.000 0.799 241 E CB -0.958 28.805 29.700 0.105 0.000 0.752 241 E HN 0.429 nan 8.360 nan 0.000 0.449 242 G N 1.693 110.552 108.800 0.098 0.000 2.422 242 G HA2 -0.197 3.787 3.960 0.041 0.000 0.218 242 G HA3 -0.197 3.787 3.960 0.041 0.000 0.218 242 G C 1.588 176.533 174.900 0.074 0.000 1.146 242 G CA 0.393 45.552 45.100 0.098 0.000 0.769 242 G HN 0.122 nan 8.290 nan 0.000 0.547 243 I N 1.895 122.489 120.570 0.041 0.000 2.226 243 I HA -0.118 4.077 4.170 0.041 0.000 0.245 243 I C 3.224 179.306 176.117 -0.059 0.000 1.100 243 I CA 1.110 62.363 61.300 -0.079 0.000 1.374 243 I CB -1.338 36.628 38.000 -0.056 0.000 1.057 243 I HN 0.259 nan 8.210 nan 0.000 0.413 244 A N 0.290 123.124 122.820 0.023 0.000 1.933 244 A HA -0.228 4.117 4.320 0.041 0.000 0.218 244 A C 2.261 179.852 177.584 0.011 0.000 1.175 244 A CA 1.388 53.437 52.037 0.019 0.000 0.628 244 A CB -0.561 18.468 19.000 0.047 0.000 0.814 244 A HN 0.519 nan 8.150 nan 0.000 0.444 245 Q N -0.767 119.049 119.800 0.027 0.000 2.046 245 Q HA -0.083 4.282 4.340 0.041 0.000 0.200 245 Q C 2.448 178.463 176.000 0.026 0.000 0.975 245 Q CA 1.294 57.116 55.803 0.032 0.000 0.836 245 Q CB -0.376 28.391 28.738 0.049 0.000 0.896 245 Q HN 0.673 nan 8.270 nan 0.000 0.428 246 A N 1.105 123.938 122.820 0.021 0.000 1.972 246 A HA -0.105 4.239 4.320 0.041 0.000 0.219 246 A C 2.237 179.809 177.584 -0.020 0.000 1.169 246 A CA 1.597 53.649 52.037 0.024 0.000 0.635 246 A CB -0.553 18.481 19.000 0.056 0.000 0.810 246 A HN 0.391 nan 8.150 nan 0.000 0.446 247 A N -0.250 122.536 122.820 -0.057 0.000 1.874 247 A HA -0.066 4.278 4.320 0.041 0.000 0.214 247 A C 1.773 179.355 177.584 -0.002 0.000 1.189 247 A CA 1.671 53.681 52.037 -0.043 0.000 0.615 247 A CB -0.354 18.611 19.000 -0.058 0.000 0.830 247 A HN 0.413 nan 8.150 nan 0.000 0.443 248 D N -0.671 119.731 120.400 0.003 0.000 2.183 248 D HA 0.028 4.692 4.640 0.041 0.000 0.205 248 D C 0.747 177.057 176.300 0.017 0.000 0.962 248 D CA 0.873 54.880 54.000 0.012 0.000 0.849 248 D CB -0.008 40.800 40.800 0.013 0.000 0.978 248 D HN 0.338 nan 8.370 nan 0.000 0.488 249 R N 0.922 121.434 120.500 0.020 0.000 2.681 249 R HA 0.245 4.610 4.340 0.041 0.000 0.277 249 R C -2.470 173.849 176.300 0.030 0.000 1.563 249 R CA -1.154 54.961 56.100 0.024 0.000 1.673 249 R CB 1.688 32.002 30.300 0.023 0.000 1.258 249 R HN 0.077 nan 8.270 nan 0.000 0.650 250 P HA -0.048 nan 4.420 nan 0.000 0.268 250 P C -0.559 176.766 177.300 0.041 0.000 1.204 250 P CA 0.002 63.130 63.100 0.047 0.000 0.768 250 P CB 0.739 32.473 31.700 0.057 0.000 0.842 251 E N 4.219 124.444 120.200 0.042 0.000 2.313 251 E HA 0.388 4.763 4.350 0.041 0.000 0.276 251 E C -2.368 174.257 176.600 0.040 0.000 1.031 251 E CA -2.484 53.936 56.400 0.033 0.000 0.857 251 E CB -0.226 29.489 29.700 0.025 0.000 1.040 251 E HN 0.271 nan 8.360 nan 0.000 0.408 252 P HA -0.017 nan 4.420 nan 0.000 0.268 252 P C -0.705 176.629 177.300 0.057 0.000 1.204 252 P CA -0.169 62.953 63.100 0.037 0.000 0.768 252 P CB 0.781 32.481 31.700 0.000 0.000 0.842 253 V N -0.427 119.550 119.914 0.105 0.000 3.160 253 V HA 0.915 5.060 4.120 0.041 0.000 0.310 253 V C -0.454 175.767 176.094 0.212 0.000 1.181 253 V CA -1.622 60.746 62.300 0.113 0.000 1.047 253 V CB 1.586 33.455 31.823 0.078 0.000 1.068 253 V HN 0.552 nan 8.190 nan 0.000 0.441 254 A N 0.775 123.690 122.820 0.158 0.000 2.302 254 A HA 0.748 5.093 4.320 0.041 0.000 0.285 254 A C 0.690 178.284 177.584 0.015 0.000 1.105 254 A CA -0.510 51.631 52.037 0.173 0.000 0.816 254 A CB 0.396 19.449 19.000 0.088 0.000 1.067 254 A HN 0.926 nan 8.150 nan 0.000 0.489 255 I N 0.186 120.657 120.570 -0.164 0.000 2.400 255 I HA 0.014 4.208 4.170 0.041 0.000 0.248 255 I C 0.132 176.078 176.117 -0.286 0.000 1.109 255 I CA 0.858 61.977 61.300 -0.302 0.000 1.425 255 I CB -0.043 37.612 38.000 -0.575 0.000 1.094 255 I HN 0.431 nan 8.210 nan 0.000 0.425 256 L N 0.685 121.653 121.223 -0.426 0.000 2.325 256 L HA 0.426 4.790 4.340 0.041 0.000 0.278 256 L C -0.164 176.213 176.870 -0.821 0.000 1.023 256 L CA -0.403 54.019 54.840 -0.697 0.000 0.811 256 L CB 1.721 43.115 42.059 -1.108 0.000 1.249 256 L HN 0.138 nan 8.230 nan 0.000 0.431 257 T N -1.319 112.933 114.554 -0.504 0.000 2.865 257 T HA 0.854 5.228 4.350 0.041 0.000 0.294 257 T C 0.155 174.904 174.700 0.082 0.000 1.119 257 T CA -0.064 61.956 62.100 -0.135 0.000 1.007 257 T CB 2.049 70.913 68.868 -0.007 0.000 1.225 257 T HN 1.054 nan 8.240 nan 0.000 0.515 258 G N 1.232 110.170 108.800 0.229 0.000 2.498 258 G HA2 -0.134 3.851 3.960 0.041 0.000 0.251 258 G HA3 -0.134 3.851 3.960 0.041 0.000 0.251 258 G C -0.473 174.596 174.900 0.282 0.000 1.170 258 G CA 0.262 45.450 45.100 0.147 0.000 0.944 258 G HN 1.366 nan 8.290 nan 0.000 0.567 259 H N 2.454 121.554 119.070 0.049 0.000 2.722 259 H HA 0.550 5.130 4.556 0.040 0.000 0.328 259 H C 2.086 177.481 175.328 0.112 0.000 1.067 259 H CA -0.100 55.971 56.048 0.038 0.000 1.447 259 H CB 0.690 30.447 29.762 -0.008 0.000 1.469 259 H HN 0.484 nan 8.280 nan 0.000 0.544 260 R N 3.483 123.879 120.500 -0.174 0.000 2.152 260 R HA -0.071 4.293 4.340 0.041 0.000 0.232 260 R C 1.497 177.628 176.300 -0.281 0.000 1.117 260 R CA 1.163 57.125 56.100 -0.229 0.000 0.981 260 R CB -0.216 29.885 30.300 -0.331 0.000 0.870 260 R HN 0.620 nan 8.270 nan 0.000 0.451 261 A N 0.474 122.848 122.820 -0.743 0.000 2.208 261 A HA 0.303 4.648 4.320 0.041 0.000 0.209 261 A C 1.021 178.485 177.584 -0.201 0.000 1.161 261 A CA 0.851 52.608 52.037 -0.467 0.000 0.782 261 A CB 0.363 19.065 19.000 -0.497 0.000 0.816 261 A HN 0.232 nan 8.150 nan 0.000 0.477 262 A N 0.115 122.853 122.820 -0.136 0.000 3.399 262 A HA 0.569 4.913 4.320 0.041 0.000 0.262 262 A C -3.140 174.489 177.584 0.075 0.000 1.145 262 A CA -0.909 51.161 52.037 0.055 0.000 0.916 262 A CB 0.162 19.246 19.000 0.141 0.000 1.360 262 A HN 0.126 nan 8.150 nan 0.000 0.628 263 P HA 0.279 nan 4.420 nan 0.000 0.272 263 P C -0.250 177.108 177.300 0.097 0.000 1.223 263 P CA 0.295 63.444 63.100 0.083 0.000 0.784 263 P CB 0.327 32.067 31.700 0.066 0.000 0.923 264 H N 0.180 119.241 119.070 -0.015 0.000 2.505 264 H HA 0.463 5.040 4.556 0.035 0.000 0.351 264 H C -0.498 174.757 175.328 -0.121 0.000 1.151 264 H CA -0.840 55.176 56.048 -0.052 0.000 1.339 264 H CB 0.938 30.681 29.762 -0.032 0.000 1.483 264 H HN 0.249 nan 8.280 nan 0.000 0.558 265 L N 2.244 123.478 121.223 0.018 0.000 2.362 265 L HA 0.381 4.745 4.340 0.041 0.000 0.275 265 L C -0.823 176.014 176.870 -0.055 0.000 0.998 265 L CA -0.498 54.304 54.840 -0.064 0.000 0.820 265 L CB 1.458 43.472 42.059 -0.075 0.000 1.270 265 L HN 0.620 nan 8.230 nan 0.000 0.415 266 R N 4.798 125.258 120.500 -0.066 0.000 2.575 266 R HA 0.747 5.112 4.340 0.041 0.000 0.292 266 R C -2.350 173.943 176.300 -0.013 0.000 1.246 266 R CA -0.338 55.744 56.100 -0.030 0.000 0.973 266 R CB 1.481 31.760 30.300 -0.036 0.000 1.187 266 R HN 0.584 nan 8.270 nan 0.000 0.478 267 V N 3.017 122.963 119.914 0.054 0.000 3.077 267 V HA 0.426 4.571 4.120 0.041 0.000 0.299 267 V C -2.049 174.164 176.094 0.200 0.000 1.276 267 V CA -0.669 61.698 62.300 0.111 0.000 0.993 267 V CB 2.352 34.254 31.823 0.131 0.000 1.076 267 V HN 0.800 nan 8.190 nan 0.000 0.434 268 D N 3.006 123.511 120.400 0.176 0.000 2.696 268 D HA 0.441 5.105 4.640 0.041 0.000 0.251 268 D C 0.916 177.187 176.300 -0.049 0.000 1.188 268 D CA 0.343 54.433 54.000 0.150 0.000 0.876 268 D CB 2.333 43.259 40.800 0.210 0.000 1.334 268 D HN 0.748 nan 8.370 nan 0.000 0.540 269 G N 2.770 111.320 108.800 -0.417 0.000 2.450 269 G HA2 -0.232 3.752 3.960 0.041 0.000 0.220 269 G HA3 -0.232 3.752 3.960 0.041 0.000 0.220 269 G C 0.893 175.512 174.900 -0.468 0.000 1.130 269 G CA 0.622 45.199 45.100 -0.872 0.000 0.760 269 G HN 0.543 nan 8.290 nan 0.000 0.557 270 D N -1.003 119.183 120.400 -0.357 0.000 2.379 270 D HA 0.146 4.810 4.640 0.041 0.000 0.208 270 D C 0.495 176.383 176.300 -0.687 0.000 1.065 270 D CA 0.088 53.793 54.000 -0.492 0.000 0.848 270 D CB 0.348 40.805 40.800 -0.573 0.000 0.949 270 D HN 0.386 nan 8.370 nan 0.000 0.509 271 F N 0.242 120.131 119.950 -0.103 0.000 2.825 271 F HA 0.216 4.768 4.527 0.042 0.000 0.322 271 F C 0.550 176.339 175.800 -0.018 0.000 1.127 271 F CA -0.232 57.733 58.000 -0.058 0.000 1.164 271 F CB 0.801 39.767 39.000 -0.057 0.000 1.101 271 F HN -0.356 nan 8.300 nan 0.000 0.529 272 S N 0.756 116.508 115.700 0.087 0.000 2.593 272 S HA 0.905 5.400 4.470 0.041 0.000 0.297 272 S C -0.186 174.463 174.600 0.082 0.000 1.112 272 S CA -0.493 57.768 58.200 0.101 0.000 1.043 272 S CB 1.811 65.067 63.200 0.092 0.000 1.054 272 S HN 0.193 nan 8.310 nan 0.000 0.516 273 A N 2.630 125.527 122.820 0.129 0.000 2.609 273 A HA 0.880 5.224 4.320 0.041 0.000 0.291 273 A C -3.116 174.579 177.584 0.185 0.000 1.096 273 A CA -1.679 50.430 52.037 0.119 0.000 0.684 273 A CB 1.036 20.077 19.000 0.069 0.000 1.282 273 A HN 0.522 nan 8.150 nan 0.000 0.412 274 P HA 0.430 nan 4.420 nan 0.000 0.274 274 P C 0.144 177.434 177.300 -0.016 0.000 1.237 274 P CA 0.211 63.347 63.100 0.059 0.000 0.793 274 P CB 0.845 32.559 31.700 0.023 0.000 0.977 275 A N 1.992 124.741 122.820 -0.119 0.000 2.547 275 A HA -0.020 4.324 4.320 0.041 0.000 0.233 275 A C 0.430 177.981 177.584 -0.056 0.000 1.067 275 A CA -0.044 51.942 52.037 -0.085 0.000 0.763 275 A CB -0.677 18.244 19.000 -0.132 0.000 1.007 275 A HN 0.568 nan 8.150 nan 0.000 0.506 276 E N 0.266 120.447 120.200 -0.032 0.000 2.493 276 E HA 0.292 4.666 4.350 0.041 0.000 0.255 276 E C 1.212 177.797 176.600 -0.025 0.000 0.999 276 E CA 1.038 57.426 56.400 -0.020 0.000 0.934 276 E CB 0.088 29.781 29.700 -0.012 0.000 0.940 276 E HN 1.272 nan 8.360 nan 0.000 0.473 277 G N 3.999 112.788 108.800 -0.019 0.000 2.168 277 G HA2 -0.282 3.702 3.960 0.041 0.000 0.263 277 G HA3 -0.282 3.702 3.960 0.041 0.000 0.263 277 G C 0.049 174.933 174.900 -0.026 0.000 0.977 277 G CA 0.317 45.406 45.100 -0.018 0.000 0.659 277 G HN 0.629 nan 8.290 nan 0.000 0.533 278 D N 0.715 121.090 120.400 -0.042 0.000 2.468 278 D HA 0.353 5.018 4.640 0.041 0.000 0.218 278 D C 1.444 177.718 176.300 -0.043 0.000 1.155 278 D CA -0.304 53.660 54.000 -0.060 0.000 0.924 278 D CB 0.129 40.860 40.800 -0.115 0.000 1.029 278 D HN 0.532 nan 8.370 nan 0.000 0.515 279 E N 1.863 122.051 120.200 -0.020 0.000 2.208 279 E HA -0.145 4.229 4.350 0.041 0.000 0.193 279 E C 1.297 177.904 176.600 0.011 0.000 0.988 279 E CA 0.440 56.840 56.400 0.000 0.000 0.828 279 E CB 0.444 30.146 29.700 0.004 0.000 0.763 279 E HN 0.595 nan 8.360 nan 0.000 0.478 280 E N 0.933 121.133 120.200 0.001 0.000 2.047 280 E HA -0.161 4.214 4.350 0.041 0.000 0.191 280 E C 2.069 178.692 176.600 0.037 0.000 0.987 280 E CA 0.908 57.319 56.400 0.019 0.000 0.799 280 E CB -0.022 29.683 29.700 0.010 0.000 0.752 280 E HN 0.194 nan 8.360 nan 0.000 0.449 281 A N 1.269 124.072 122.820 -0.028 0.000 1.908 281 A HA -0.170 4.174 4.320 0.041 0.000 0.218 281 A C 2.403 180.077 177.584 0.150 0.000 1.181 281 A CA 1.966 53.967 52.037 -0.061 0.000 0.627 281 A CB -0.884 17.826 19.000 -0.482 0.000 0.818 281 A HN 0.424 nan 8.150 nan 0.000 0.445 282 A N -0.192 122.674 122.820 0.077 0.000 1.902 282 A HA 0.142 4.487 4.320 0.041 0.000 0.217 282 A C 2.522 180.179 177.584 0.121 0.000 1.181 282 A CA 2.183 54.286 52.037 0.111 0.000 0.623 282 A CB -1.058 17.976 19.000 0.057 0.000 0.818 282 A HN 1.112 nan 8.150 nan 0.000 0.443 283 A N -0.209 122.668 122.820 0.095 0.000 1.902 283 A HA 0.146 4.490 4.320 0.041 0.000 0.217 283 A C 2.492 180.142 177.584 0.109 0.000 1.181 283 A CA 2.151 54.239 52.037 0.086 0.000 0.623 283 A CB -0.960 18.079 19.000 0.065 0.000 0.818 283 A HN 1.044 nan 8.150 nan 0.000 0.443 284 A N -0.583 122.328 122.820 0.153 0.000 1.898 284 A HA 0.015 4.360 4.320 0.041 0.000 0.216 284 A C 2.118 179.787 177.584 0.141 0.000 1.181 284 A CA 1.665 53.800 52.037 0.164 0.000 0.620 284 A CB -0.607 18.542 19.000 0.247 0.000 0.819 284 A HN 0.689 nan 8.150 nan 0.000 0.442 285 L N 0.247 121.594 121.223 0.208 0.000 2.046 285 L HA -0.010 4.354 4.340 0.041 0.000 0.208 285 L C 2.342 179.280 176.870 0.115 0.000 1.077 285 L CA 2.346 57.267 54.840 0.135 0.000 0.747 285 L CB -1.117 41.075 42.059 0.221 0.000 0.896 285 L HN 0.290 nan 8.230 nan 0.000 0.432 286 G N -2.005 106.863 108.800 0.113 0.000 2.422 286 G HA2 -0.226 3.758 3.960 0.041 0.000 0.218 286 G HA3 -0.226 3.758 3.960 0.041 0.000 0.218 286 G C 1.435 176.386 174.900 0.085 0.000 1.146 286 G CA 1.109 46.265 45.100 0.093 0.000 0.769 286 G HN 0.431 nan 8.290 nan 0.000 0.547 287 T N 1.053 115.652 114.554 0.076 0.000 2.746 287 T HA -0.113 4.262 4.350 0.041 0.000 0.267 287 T C 2.245 176.975 174.700 0.049 0.000 1.039 287 T CA 1.147 63.282 62.100 0.059 0.000 1.142 287 T CB -0.227 68.674 68.868 0.054 0.000 0.866 287 T HN 0.126 nan 8.240 nan 0.000 0.444 288 L N 1.273 122.523 121.223 0.044 0.000 2.046 288 L HA -0.040 4.325 4.340 0.041 0.000 0.208 288 L C 2.471 179.367 176.870 0.044 0.000 1.077 288 L CA 1.687 56.533 54.840 0.011 0.000 0.747 288 L CB -0.446 41.601 42.059 -0.020 0.000 0.896 288 L HN 0.091 nan 8.230 nan 0.000 0.432 289 R N -0.446 120.148 120.500 0.157 0.000 2.094 289 R HA -0.232 4.133 4.340 0.041 0.000 0.239 289 R C 2.403 178.829 176.300 0.211 0.000 1.137 289 R CA 1.968 58.256 56.100 0.314 0.000 0.943 289 R CB -0.503 29.960 30.300 0.272 0.000 0.850 289 R HN 0.360 nan 8.270 nan 0.000 0.433 290 K N 0.995 121.469 120.400 0.123 0.000 2.063 290 K HA -0.154 4.190 4.320 0.041 0.000 0.208 290 K C 2.055 178.684 176.600 0.048 0.000 1.048 290 K CA 1.363 57.701 56.287 0.086 0.000 0.928 290 K CB -0.054 32.485 32.500 0.064 0.000 0.713 290 K HN 0.152 nan 8.250 nan 0.000 0.442 291 L N 0.609 121.840 121.223 0.014 0.000 2.109 291 L HA -0.111 4.254 4.340 0.041 0.000 0.207 291 L C 2.383 179.206 176.870 -0.079 0.000 1.086 291 L CA 0.703 55.531 54.840 -0.020 0.000 0.760 291 L CB -0.247 41.798 42.059 -0.023 0.000 0.910 291 L HN 0.209 nan 8.230 nan 0.000 0.437 292 I N -0.172 120.293 120.570 -0.175 0.000 2.202 292 I HA -0.281 3.913 4.170 0.041 0.000 0.242 292 I C 2.090 178.044 176.117 -0.271 0.000 1.091 292 I CA 1.148 62.210 61.300 -0.397 0.000 1.368 292 I CB -0.391 37.034 38.000 -0.959 0.000 1.058 292 I HN 0.244 nan 8.210 nan 0.000 0.410 293 D N 1.230 121.606 120.400 -0.040 0.000 2.123 293 D HA -0.175 4.490 4.640 0.041 0.000 0.196 293 D C 2.168 178.502 176.300 0.057 0.000 0.992 293 D CA 1.657 55.727 54.000 0.116 0.000 0.833 293 D CB -0.120 40.800 40.800 0.200 0.000 0.954 293 D HN 0.355 nan 8.370 nan 0.000 0.455 294 A N 0.174 123.014 122.820 0.033 0.000 2.119 294 A HA -0.048 4.297 4.320 0.041 0.000 0.217 294 A C 2.002 179.611 177.584 0.042 0.000 1.153 294 A CA 1.564 53.625 52.037 0.040 0.000 0.692 294 A CB -0.085 18.936 19.000 0.033 0.000 0.799 294 A HN 0.271 nan 8.150 nan 0.000 0.458 295 S N -1.621 114.091 115.700 0.020 0.000 2.559 295 S HA 0.356 4.851 4.470 0.041 0.000 0.226 295 S C 0.161 174.832 174.600 0.117 0.000 1.000 295 S CA -0.464 57.774 58.200 0.064 0.000 0.948 295 S CB -0.451 62.775 63.200 0.043 0.000 0.870 295 S HN 0.232 nan 8.310 nan 0.000 0.497 296 L N 3.565 124.814 121.223 0.043 0.000 2.490 296 L HA 0.360 4.724 4.340 0.041 0.000 0.274 296 L C -0.401 176.554 176.870 0.142 0.000 1.201 296 L CA 0.070 54.917 54.840 0.011 0.000 0.869 296 L CB -0.082 41.976 42.059 -0.002 0.000 1.123 296 L HN 0.486 nan 8.230 nan 0.000 0.484 297 Y N 1.180 121.536 120.300 0.094 0.000 2.665 297 Y HA 0.749 5.322 4.550 0.039 0.000 0.336 297 Y C -0.840 175.141 175.900 0.135 0.000 1.085 297 Y CA -1.328 56.849 58.100 0.130 0.000 1.096 297 Y CB 0.938 39.503 38.460 0.175 0.000 1.301 297 Y HN 0.559 nan 8.280 nan 0.000 0.493 298 E N 1.261 121.674 120.200 0.354 0.000 2.191 298 E HA 0.524 4.899 4.350 0.041 0.000 0.274 298 E C -1.903 174.834 176.600 0.229 0.000 0.948 298 E CA -1.072 55.442 56.400 0.190 0.000 0.802 298 E CB 2.616 32.407 29.700 0.151 0.000 1.137 298 E HN 0.575 nan 8.360 nan 0.000 0.397 299 L N 3.177 124.409 121.223 0.016 0.000 2.404 299 L HA 0.335 4.700 4.340 0.041 0.000 0.272 299 L C -1.553 175.237 176.870 -0.134 0.000 0.980 299 L CA -0.755 53.983 54.840 -0.169 0.000 0.836 299 L CB 1.738 43.547 42.059 -0.418 0.000 1.238 299 L HN 0.292 nan 8.230 nan 0.000 0.408 300 V N 6.555 126.412 119.914 -0.094 0.000 2.364 300 V HA 0.327 4.472 4.120 0.041 0.000 0.272 300 V C 0.268 176.298 176.094 -0.108 0.000 1.036 300 V CA -0.397 61.858 62.300 -0.076 0.000 0.880 300 V CB 1.227 33.033 31.823 -0.030 0.000 0.991 300 V HN 0.590 nan 8.190 nan 0.000 0.460 301 L N 5.448 126.600 121.223 -0.118 0.000 2.302 301 L HA 0.369 4.734 4.340 0.041 0.000 0.285 301 L C 0.240 177.056 176.870 -0.089 0.000 1.090 301 L CA -0.336 54.432 54.840 -0.119 0.000 0.866 301 L CB 0.234 42.212 42.059 -0.135 0.000 1.244 301 L HN 0.590 nan 8.230 nan 0.000 0.435 302 D N 2.148 122.506 120.400 -0.069 0.000 2.371 302 D HA -0.004 4.661 4.640 0.041 0.000 0.242 302 D C 0.242 176.512 176.300 -0.051 0.000 1.218 302 D CA -0.225 53.745 54.000 -0.050 0.000 0.945 302 D CB 0.809 41.590 40.800 -0.032 0.000 1.137 302 D HN 0.423 nan 8.370 nan 0.000 0.464 303 Q N -0.275 119.501 119.800 -0.040 0.000 2.269 303 Q HA 0.176 4.540 4.340 0.041 0.000 0.300 303 Q C 0.799 176.777 176.000 -0.037 0.000 1.070 303 Q CA 0.887 56.666 55.803 -0.041 0.000 0.957 303 Q CB 0.034 28.757 28.738 -0.026 0.000 1.131 303 Q HN 0.722 nan 8.270 nan 0.000 0.377 304 G N 3.466 112.238 108.800 -0.046 0.000 2.195 304 G HA2 -0.207 3.777 3.960 0.041 0.000 0.246 304 G HA3 -0.207 3.777 3.960 0.041 0.000 0.246 304 G C -0.512 174.379 174.900 -0.015 0.000 0.984 304 G CA 0.083 45.168 45.100 -0.025 0.000 0.633 304 G HN 0.702 nan 8.290 nan 0.000 0.525 305 D N 0.242 120.617 120.400 -0.041 0.000 2.302 305 D HA 0.548 5.213 4.640 0.041 0.000 0.248 305 D C 0.302 176.552 176.300 -0.083 0.000 1.094 305 D CA 0.049 54.018 54.000 -0.053 0.000 0.897 305 D CB 1.969 42.724 40.800 -0.076 0.000 1.200 305 D HN 0.182 nan 8.370 nan 0.000 0.429 306 V N 0.998 120.856 119.914 -0.092 0.000 2.540 306 V HA 0.727 4.871 4.120 0.041 0.000 0.302 306 V C -0.134 175.791 176.094 -0.283 0.000 1.035 306 V CA -0.820 61.366 62.300 -0.191 0.000 0.873 306 V CB 1.692 33.458 31.823 -0.095 0.000 0.992 306 V HN 0.692 nan 8.190 nan 0.000 0.428 307 A N 4.167 126.730 122.820 -0.429 0.000 2.371 307 A HA 0.916 5.261 4.320 0.041 0.000 0.311 307 A C -1.324 175.897 177.584 -0.606 0.000 1.068 307 A CA -0.378 51.439 52.037 -0.367 0.000 0.744 307 A CB 1.008 19.851 19.000 -0.262 0.000 1.239 307 A HN 0.622 nan 8.150 nan 0.000 0.435 308 F N 2.405 122.342 119.950 -0.022 0.000 2.347 308 F HA 0.437 4.997 4.527 0.056 0.000 0.366 308 F C 0.130 175.978 175.800 0.080 0.000 1.107 308 F CA -0.388 57.614 58.000 0.003 0.000 1.058 308 F CB 1.216 40.163 39.000 -0.087 0.000 1.236 308 F HN 0.351 nan 8.300 nan 0.000 0.456 309 I N 2.933 123.597 120.570 0.157 0.000 2.371 309 I HA 0.086 4.280 4.170 0.041 0.000 0.290 309 I C 0.284 176.508 176.117 0.178 0.000 1.028 309 I CA -0.370 60.986 61.300 0.093 0.000 1.345 309 I CB 0.672 38.593 38.000 -0.132 0.000 1.407 309 I HN 0.440 nan 8.210 nan 0.000 0.501 310 D N 5.828 126.323 120.400 0.158 0.000 2.344 310 D HA -0.037 4.627 4.640 0.041 0.000 0.253 310 D C 0.647 176.881 176.300 -0.110 0.000 1.255 310 D CA 0.208 54.187 54.000 -0.036 0.000 0.894 310 D CB 0.444 41.257 40.800 0.023 0.000 1.067 310 D HN 0.421 nan 8.370 nan 0.000 0.492 311 N N 3.102 121.695 118.700 -0.177 0.000 2.461 311 N HA 0.007 4.772 4.740 0.041 0.000 0.188 311 N C 1.214 176.642 175.510 -0.137 0.000 1.134 311 N CA 0.463 53.463 53.050 -0.083 0.000 0.878 311 N CB 0.247 38.725 38.487 -0.016 0.000 0.972 311 N HN 0.352 nan 8.380 nan 0.000 0.456 312 R N -0.972 119.366 120.500 -0.270 0.000 2.225 312 R HA 0.271 4.636 4.340 0.041 0.000 0.194 312 R C 1.528 177.673 176.300 -0.260 0.000 0.957 312 R CA 0.287 56.168 56.100 -0.366 0.000 1.042 312 R CB 0.317 30.145 30.300 -0.788 0.000 1.004 312 R HN 0.120 nan 8.270 nan 0.000 0.509 313 R N 0.030 120.429 120.500 -0.169 0.000 2.223 313 R HA 0.261 4.625 4.340 0.041 0.000 0.198 313 R C 0.113 176.360 176.300 -0.087 0.000 0.984 313 R CA 0.428 56.515 56.100 -0.023 0.000 1.018 313 R CB 0.863 31.219 30.300 0.093 0.000 0.945 313 R HN 0.003 nan 8.270 nan 0.000 0.479 314 A N 0.519 123.270 122.820 -0.116 0.000 2.539 314 A HA 0.539 4.884 4.320 0.041 0.000 0.296 314 A C -0.571 176.955 177.584 -0.097 0.000 1.073 314 A CA -0.766 51.159 52.037 -0.187 0.000 0.700 314 A CB 1.465 20.343 19.000 -0.203 0.000 1.296 314 A HN -0.014 nan 8.150 nan 0.000 0.405 315 V N 0.354 120.186 119.914 -0.136 0.000 2.834 315 V HA 0.899 5.043 4.120 0.041 0.000 0.313 315 V C -0.164 175.880 176.094 -0.083 0.000 1.060 315 V CA -0.415 61.831 62.300 -0.089 0.000 0.989 315 V CB 1.390 33.179 31.823 -0.056 0.000 1.041 315 V HN 1.268 nan 8.190 nan 0.000 0.459 316 H N 0.901 119.844 119.070 -0.212 0.000 2.977 316 H HA 0.924 5.504 4.556 0.041 0.000 0.350 316 H C -0.332 174.863 175.328 -0.221 0.000 1.238 316 H CA -0.303 55.622 56.048 -0.206 0.000 1.124 316 H CB 1.781 31.424 29.762 -0.198 0.000 1.866 316 H HN 1.125 nan 8.280 nan 0.000 0.550 317 G N -0.162 108.620 108.800 -0.031 0.000 2.664 317 G HA2 0.455 4.440 3.960 0.041 0.000 0.303 317 G HA3 0.455 4.440 3.960 0.041 0.000 0.303 317 G C -1.518 173.463 174.900 0.134 0.000 1.243 317 G CA -1.018 44.129 45.100 0.079 0.000 0.826 317 G HN 0.700 nan 8.290 nan 0.000 0.498 318 R N 0.293 120.876 120.500 0.138 0.000 2.535 318 R HA 0.348 4.713 4.340 0.041 0.000 0.274 318 R C -0.693 175.687 176.300 0.133 0.000 1.090 318 R CA -0.796 55.379 56.100 0.126 0.000 0.930 318 R CB 1.511 31.902 30.300 0.153 0.000 1.223 318 R HN 0.487 nan 8.270 nan 0.000 0.441 319 R N 1.324 121.896 120.500 0.119 0.000 2.734 319 R HA 0.137 4.502 4.340 0.041 0.000 0.266 319 R C -0.026 176.391 176.300 0.194 0.000 1.044 319 R CA 0.256 56.434 56.100 0.130 0.000 1.128 319 R CB 0.244 30.606 30.300 0.105 0.000 1.010 319 R HN 0.689 nan 8.270 nan 0.000 0.461 320 A N 2.998 125.902 122.820 0.139 0.000 2.498 320 A HA 0.370 4.715 4.320 0.041 0.000 0.239 320 A C -0.109 177.599 177.584 0.207 0.000 1.068 320 A CA 0.160 52.263 52.037 0.109 0.000 0.766 320 A CB -0.264 18.759 19.000 0.038 0.000 1.003 320 A HN 0.600 nan 8.150 nan 0.000 0.497 321 F N -0.762 119.169 119.950 -0.031 0.000 2.645 321 F HA 0.639 5.190 4.527 0.041 0.000 0.310 321 F C -0.694 175.065 175.800 -0.069 0.000 1.102 321 F CA -1.310 56.666 58.000 -0.040 0.000 0.952 321 F CB 1.551 40.528 39.000 -0.039 0.000 1.326 321 F HN 0.449 nan 8.300 nan 0.000 0.456 322 Q N 4.465 124.277 119.800 0.020 0.000 2.307 322 Q HA 0.428 4.793 4.340 0.041 0.000 0.259 322 Q C -2.529 173.419 176.000 -0.087 0.000 0.998 322 Q CA -2.156 53.587 55.803 -0.100 0.000 0.923 322 Q CB 0.983 29.708 28.738 -0.021 0.000 1.196 322 Q HN 0.434 nan 8.270 nan 0.000 0.416 323 P HA 0.094 nan 4.420 nan 0.000 0.272 323 P C -0.566 176.484 177.300 -0.417 0.000 1.223 323 P CA -0.041 62.797 63.100 -0.436 0.000 0.784 323 P CB 1.263 32.371 31.700 -0.987 0.000 0.923 324 R N 0.708 121.009 120.500 -0.332 0.000 2.074 324 R HA 0.045 4.410 4.340 0.041 0.000 0.218 324 R C 0.223 176.467 176.300 -0.093 0.000 1.137 324 R CA 0.462 56.468 56.100 -0.155 0.000 0.998 324 R CB -0.554 29.721 30.300 -0.042 0.000 0.895 324 R HN 0.366 nan 8.270 nan 0.000 0.442 325 Y N 1.152 121.468 120.300 0.027 0.000 3.825 325 Y HA -0.204 4.371 4.550 0.041 0.000 0.221 325 Y C 0.282 176.181 175.900 -0.001 0.000 1.195 325 Y CA 0.690 58.792 58.100 0.003 0.000 1.699 325 Y CB -2.471 35.984 38.460 -0.008 0.000 1.531 325 Y HN 0.427 nan 8.280 nan 0.000 0.640 326 D N -1.445 119.024 120.400 0.114 0.000 2.431 326 D HA 0.411 5.075 4.640 0.041 0.000 0.213 326 D C 1.773 178.104 176.300 0.052 0.000 1.130 326 D CA 0.617 54.660 54.000 0.071 0.000 0.834 326 D CB 0.231 41.061 40.800 0.050 0.000 0.985 326 D HN 0.551 nan 8.370 nan 0.000 0.504 327 G N 1.087 109.919 108.800 0.052 0.000 2.194 327 G HA2 -0.245 3.740 3.960 0.041 0.000 0.236 327 G HA3 -0.245 3.740 3.960 0.041 0.000 0.236 327 G C 0.865 175.790 174.900 0.041 0.000 0.987 327 G CA -0.266 44.853 45.100 0.032 0.000 0.635 327 G HN 0.287 nan 8.290 nan 0.000 0.520 328 R N 1.008 121.537 120.500 0.047 0.000 2.662 328 R HA 0.231 4.596 4.340 0.041 0.000 0.396 328 R C -0.252 176.081 176.300 0.056 0.000 1.096 328 R CA -0.480 55.655 56.100 0.060 0.000 1.081 328 R CB 0.096 30.426 30.300 0.049 0.000 1.382 328 R HN 0.396 nan 8.270 nan 0.000 0.580 329 D N 1.700 122.130 120.400 0.050 0.000 2.400 329 D HA -0.028 4.637 4.640 0.041 0.000 0.238 329 D C 0.549 176.898 176.300 0.081 0.000 1.157 329 D CA 0.165 54.194 54.000 0.049 0.000 0.889 329 D CB 1.119 41.951 40.800 0.053 0.000 1.199 329 D HN -0.105 nan 8.370 nan 0.000 0.436 330 R N 1.103 121.613 120.500 0.016 0.000 2.500 330 R HA -0.106 4.259 4.340 0.041 0.000 0.281 330 R C -1.023 175.387 176.300 0.183 0.000 0.953 330 R CA 0.507 56.611 56.100 0.007 0.000 1.108 330 R CB 0.279 30.441 30.300 -0.231 0.000 0.901 330 R HN 0.393 nan 8.270 nan 0.000 0.410 331 W N 7.243 128.520 121.300 -0.039 0.000 3.216 331 W HA 0.329 5.014 4.660 0.042 0.000 0.335 331 W C -2.122 174.385 176.519 -0.019 0.000 1.077 331 W CA -1.020 56.323 57.345 -0.004 0.000 1.252 331 W CB 0.615 30.083 29.460 0.013 0.000 1.312 331 W HN 0.440 nan 8.180 nan 0.000 0.446 332 L N 5.832 127.177 121.223 0.203 0.000 2.334 332 L HA 0.593 4.957 4.340 0.041 0.000 0.273 332 L C 0.476 177.319 176.870 -0.046 0.000 1.013 332 L CA -1.259 53.563 54.840 -0.030 0.000 0.816 332 L CB 1.457 43.512 42.059 -0.008 0.000 1.278 332 L HN 0.091 nan 8.230 nan 0.000 0.431 333 K N 2.223 122.525 120.400 -0.163 0.000 2.118 333 K HA 0.548 4.892 4.320 0.041 0.000 0.267 333 K C -0.778 175.778 176.600 -0.074 0.000 0.991 333 K CA -0.529 55.701 56.287 -0.095 0.000 0.916 333 K CB 2.337 34.749 32.500 -0.147 0.000 1.041 333 K HN 0.556 nan 8.250 nan 0.000 0.455 334 R N 1.876 122.349 120.500 -0.044 0.000 2.725 334 R HA 0.593 4.957 4.340 0.041 0.000 0.277 334 R C -1.358 174.912 176.300 -0.051 0.000 0.987 334 R CA -0.646 55.424 56.100 -0.050 0.000 0.901 334 R CB 1.433 31.718 30.300 -0.025 0.000 1.207 334 R HN 0.723 nan 8.270 nan 0.000 0.463 335 I N 2.360 122.901 120.570 -0.049 0.000 2.692 335 I HA 0.340 4.534 4.170 0.041 0.000 0.293 335 I C -1.466 174.602 176.117 -0.082 0.000 1.200 335 I CA -0.816 60.445 61.300 -0.066 0.000 1.036 335 I CB 2.445 40.429 38.000 -0.028 0.000 1.258 335 I HN 0.735 nan 8.210 nan 0.000 0.421 336 N N 7.036 125.592 118.700 -0.240 0.000 2.479 336 N HA 0.620 5.385 4.740 0.041 0.000 0.285 336 N C -1.326 173.982 175.510 -0.336 0.000 1.075 336 N CA -0.269 52.554 53.050 -0.378 0.000 0.967 336 N CB 1.357 39.303 38.487 -0.901 0.000 1.137 336 N HN 0.340 nan 8.380 nan 0.000 0.472 337 I N 0.624 121.205 120.570 0.018 0.000 2.498 337 I HA 0.317 4.511 4.170 0.041 0.000 0.290 337 I C -0.168 176.165 176.117 0.361 0.000 1.032 337 I CA -0.618 60.797 61.300 0.193 0.000 1.073 337 I CB 2.241 40.358 38.000 0.194 0.000 1.251 337 I HN 0.357 nan 8.210 nan 0.000 0.426 338 T N 3.913 118.681 114.554 0.357 0.000 2.887 338 T HA 0.388 4.763 4.350 0.041 0.000 0.288 338 T C 0.918 175.696 174.700 0.131 0.000 1.021 338 T CA -0.592 61.642 62.100 0.224 0.000 1.000 338 T CB 1.418 70.346 68.868 0.100 0.000 1.034 338 T HN 0.500 nan 8.240 nan 0.000 0.467 339 R N 1.829 122.392 120.500 0.104 0.000 2.235 339 R HA 0.123 4.488 4.340 0.041 0.000 0.213 339 R C -0.171 176.150 176.300 0.035 0.000 1.059 339 R CA 0.587 56.733 56.100 0.075 0.000 0.997 339 R CB -0.121 30.227 30.300 0.080 0.000 0.884 339 R HN 0.603 nan 8.270 nan 0.000 0.462 340 D N -0.473 119.937 120.400 0.016 0.000 2.365 340 D HA 0.035 4.700 4.640 0.041 0.000 0.235 340 D C 0.438 176.707 176.300 -0.053 0.000 1.368 340 D CA -0.325 53.672 54.000 -0.005 0.000 1.001 340 D CB 0.921 41.740 40.800 0.031 0.000 1.364 340 D HN -0.213 nan 8.370 nan 0.000 0.577 341 L N 3.730 124.882 121.223 -0.118 0.000 2.187 341 L HA -0.120 4.244 4.340 0.041 0.000 0.213 341 L C 1.865 178.741 176.870 0.010 0.000 1.100 341 L CA 1.780 56.554 54.840 -0.110 0.000 0.765 341 L CB -0.401 41.555 42.059 -0.172 0.000 0.904 341 L HN 0.538 nan 8.230 nan 0.000 0.437 342 H N -1.035 118.098 119.070 0.106 0.000 2.524 342 H HA 0.070 4.649 4.556 0.037 0.000 0.282 342 H C 2.095 177.312 175.328 -0.185 0.000 1.016 342 H CA 0.402 56.416 56.048 -0.057 0.000 1.270 342 H CB 0.096 29.832 29.762 -0.043 0.000 1.394 342 H HN 0.262 nan 8.280 nan 0.000 0.568 343 R N 0.815 121.308 120.500 -0.012 0.000 2.127 343 R HA -0.066 4.299 4.340 0.041 0.000 0.238 343 R C 1.789 178.036 176.300 -0.087 0.000 1.134 343 R CA 1.165 57.248 56.100 -0.029 0.000 0.975 343 R CB -0.383 29.924 30.300 0.012 0.000 0.865 343 R HN 0.340 nan 8.270 nan 0.000 0.447 344 S N 0.713 116.271 115.700 -0.237 0.000 2.582 344 S HA 0.071 4.566 4.470 0.041 0.000 0.234 344 S C 1.511 175.589 174.600 -0.869 0.000 0.961 344 S CA -0.575 57.270 58.200 -0.591 0.000 0.953 344 S CB 0.105 62.998 63.200 -0.512 0.000 0.800 344 S HN 0.316 nan 8.310 nan 0.000 0.471 345 R N 0.935 120.846 120.500 -0.981 0.000 2.148 345 R HA -0.022 4.342 4.340 0.041 0.000 0.227 345 R C 2.060 177.822 176.300 -0.897 0.000 1.103 345 R CA 1.314 56.401 56.100 -1.688 0.000 0.983 345 R CB -1.155 28.254 30.300 -1.485 0.000 0.874 345 R HN 0.444 nan 8.270 nan 0.000 0.451 346 K N 1.450 121.506 120.400 -0.573 0.000 2.152 346 K HA 0.028 4.373 4.320 0.041 0.000 0.206 346 K C 2.084 178.516 176.600 -0.280 0.000 1.048 346 K CA 1.616 57.712 56.287 -0.317 0.000 0.933 346 K CB -0.670 31.746 32.500 -0.140 0.000 0.721 346 K HN 0.530 nan 8.250 nan 0.000 0.447 347 A N -0.999 121.515 122.820 -0.510 0.000 2.275 347 A HA 0.290 4.634 4.320 0.041 0.000 0.212 347 A C 0.045 177.598 177.584 -0.053 0.000 1.201 347 A CA -0.497 51.355 52.037 -0.307 0.000 0.843 347 A CB -0.296 18.344 19.000 -0.599 0.000 0.873 347 A HN 0.598 nan 8.150 nan 0.000 0.492 348 W N 0.732 121.872 121.300 -0.268 0.000 2.771 348 W HA 0.375 5.047 4.660 0.020 0.000 0.407 348 W C 1.050 177.502 176.519 -0.113 0.000 1.221 348 W CA -0.286 56.946 57.345 -0.189 0.000 1.539 348 W CB -0.919 28.449 29.460 -0.154 0.000 1.647 348 W HN 0.399 nan 8.180 nan 0.000 0.469 349 A N 3.074 125.941 122.820 0.079 0.000 1.941 349 A HA 0.367 4.711 4.320 0.041 0.000 0.214 349 A C 1.516 179.115 177.584 0.026 0.000 1.368 349 A CA 0.697 52.764 52.037 0.050 0.000 0.651 349 A CB -0.746 18.278 19.000 0.041 0.000 1.064 349 A HN 0.435 nan 8.150 nan 0.000 0.492 350 G N 0.581 109.378 108.800 -0.005 0.000 3.286 350 G HA2 0.457 4.442 3.960 0.041 0.000 0.303 350 G HA3 0.457 4.442 3.960 0.041 0.000 0.303 350 G C -0.469 174.384 174.900 -0.079 0.000 0.974 350 G CA 0.559 45.645 45.100 -0.023 0.000 1.635 350 G HN 0.582 nan 8.290 nan 0.000 0.535 351 D N 0.382 120.728 120.400 -0.089 0.000 4.658 351 D HA -0.285 4.380 4.640 0.041 0.000 0.304 351 D C 1.888 177.934 176.300 -0.424 0.000 2.363 351 D CA 1.418 55.297 54.000 -0.200 0.000 1.179 351 D CB -0.578 40.103 40.800 -0.198 0.000 1.091 351 D HN 0.457 nan 8.370 nan 0.000 1.274 352 S N -0.773 114.426 115.700 -0.836 0.000 2.481 352 S HA -0.076 4.418 4.470 0.041 0.000 0.231 352 S C 1.436 175.483 174.600 -0.923 0.000 0.996 352 S CA 0.793 57.958 58.200 -1.725 0.000 0.942 352 S CB -0.021 61.874 63.200 -2.174 0.000 0.768 352 S HN 0.474 nan 8.310 nan 0.000 0.520 353 R N 0.622 120.826 120.500 -0.492 0.000 2.334 353 R HA 0.392 4.757 4.340 0.041 0.000 0.212 353 R C -0.380 175.829 176.300 -0.152 0.000 0.897 353 R CA 0.066 56.009 56.100 -0.262 0.000 1.056 353 R CB -0.177 30.005 30.300 -0.197 0.000 1.046 353 R HN 0.364 nan 8.270 nan 0.000 0.513 354 V N 3.056 122.870 119.914 -0.166 0.000 2.380 354 V HA 0.351 4.496 4.120 0.041 0.000 0.286 354 V C -0.108 175.934 176.094 -0.087 0.000 1.015 354 V CA -0.665 61.579 62.300 -0.093 0.000 0.834 354 V CB 2.080 33.875 31.823 -0.047 0.000 1.009 354 V HN 0.014 nan 8.190 nan 0.000 0.428 355 L N 3.731 124.878 121.223 -0.127 0.000 2.357 355 L HA 0.839 5.203 4.340 0.041 0.000 0.273 355 L C 1.183 178.109 176.870 0.094 0.000 1.080 355 L CA 0.163 54.924 54.840 -0.132 0.000 0.803 355 L CB 1.446 43.216 42.059 -0.481 0.000 1.174 355 L HN 0.823 nan 8.230 nan 0.000 0.443 356 G N 0.358 109.226 108.800 0.113 0.000 3.987 356 G HA2 0.320 4.305 3.960 0.041 0.000 0.220 356 G HA3 0.320 4.305 3.960 0.041 0.000 0.220 356 G C -0.300 174.678 174.900 0.130 0.000 0.871 356 G CA 0.531 45.754 45.100 0.204 0.000 0.881 356 G HN 0.906 nan 8.290 nan 0.000 0.674 357 Q N 0.000 119.847 119.800 0.078 0.000 2.315 357 Q HA 0.000 4.365 4.340 0.041 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