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 2wbq_1_A DATA FIRST_RESID 21 DATA SEQUENCE VRPWSEFRLT PAEAAAAAAL AARCAQRYDE TDGPEFLLDA PVIAHELPKR DATA SEQUENCE LRTFMARARL DAWPHALVVR GNPVDDAALG STPVHWRTAR TPGSRPLSFL DATA SEQUENCE LMLYAGLLGD VFGWATQQDG RVVTDVLPIK GGEHTLVSSS SRQELGWHTE DATA SEQUENCE DAFSPYRADY VGLLSLRNPD GVATTLAGVP LDDLDERTLD VLFQERFLIR DATA SEQUENCE PDDSHLQVNN SXXXXGRVEF EGIAQAADRP EPVAILTGHR AAPHLRVDGD DATA SEQUENCE FSAPAEGDEE AAAALGTLRK LIDASLYELV LDQGDVAFID NRRAVHGRRA DATA SEQUENCE FQPRYDGRDR WLKRINITRD LHRSRKAWAG DSRVLG 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 0.000 175.888 176.094 -0.343 0.000 1.182 21 V CA 0.000 62.146 62.300 -0.257 0.000 1.235 21 V CB 0.000 31.670 31.823 -0.255 0.000 1.184 22 R N 4.782 125.016 120.500 -0.443 0.000 2.740 22 R HA 0.754 5.120 4.340 0.043 0.000 0.273 22 R C -2.585 173.402 176.300 -0.522 0.000 0.998 22 R CA -1.504 54.185 56.100 -0.685 0.000 0.900 22 R CB 1.395 30.976 30.300 -1.198 0.000 1.223 22 R HN 0.399 nan 8.270 nan 0.000 0.466 23 P HA 0.044 nan 4.420 nan 0.000 0.245 23 P C -1.031 176.357 177.300 0.146 0.000 1.212 23 P CA 0.282 63.263 63.100 -0.198 0.000 0.774 23 P CB -0.064 31.398 31.700 -0.395 0.000 0.999 24 W N -1.321 120.109 121.300 0.217 0.000 2.762 24 W HA 0.732 5.416 4.660 0.040 0.000 0.355 24 W C -0.660 176.006 176.519 0.246 0.000 1.124 24 W CA -1.362 56.094 57.345 0.186 0.000 1.141 24 W CB 0.203 29.782 29.460 0.199 0.000 1.432 24 W HN -0.384 nan 8.180 nan 0.000 0.586 25 S N 0.701 116.618 115.700 0.362 0.000 2.462 25 S HA 0.380 4.875 4.470 0.043 0.000 0.294 25 S C -0.930 174.044 174.600 0.622 0.000 1.144 25 S CA -0.473 57.961 58.200 0.391 0.000 1.088 25 S CB 0.782 64.064 63.200 0.136 0.000 1.009 25 S HN 0.545 nan 8.310 nan 0.000 0.484 26 E N 3.266 123.765 120.200 0.499 0.000 2.238 26 E HA 0.565 4.941 4.350 0.043 0.000 0.267 26 E C -1.748 174.875 176.600 0.037 0.000 0.887 26 E CA -0.712 55.897 56.400 0.348 0.000 0.769 26 E CB 1.202 31.125 29.700 0.372 0.000 1.187 26 E HN 0.558 nan 8.360 nan 0.000 0.416 27 F N 3.472 123.167 119.950 -0.425 0.000 2.556 27 F HA 0.536 5.093 4.527 0.049 0.000 0.314 27 F C -1.190 174.419 175.800 -0.319 0.000 1.106 27 F CA -0.828 56.778 58.000 -0.656 0.000 0.911 27 F CB 1.196 39.298 39.000 -1.496 0.000 1.190 27 F HN 0.337 nan 8.300 nan 0.000 0.448 28 R N 7.034 127.112 120.500 -0.704 0.000 2.360 28 R HA 0.415 4.781 4.340 0.043 0.000 0.318 28 R C -1.175 174.788 176.300 -0.561 0.000 0.950 28 R CA -0.900 54.945 56.100 -0.424 0.000 0.837 28 R CB 1.276 31.412 30.300 -0.273 0.000 1.165 28 R HN 0.740 nan 8.270 nan 0.000 0.458 29 L N 2.433 123.539 121.223 -0.195 0.000 2.490 29 L HA 0.045 4.411 4.340 0.043 0.000 0.274 29 L C 1.370 178.190 176.870 -0.083 0.000 1.201 29 L CA 0.282 55.098 54.840 -0.040 0.000 0.869 29 L CB 0.197 42.325 42.059 0.114 0.000 1.123 29 L HN 0.667 nan 8.230 nan 0.000 0.484 30 T N -0.021 114.497 114.554 -0.060 0.000 2.860 30 T HA 0.151 4.527 4.350 0.043 0.000 0.299 30 T C -1.751 172.950 174.700 0.001 0.000 1.045 30 T CA -1.469 60.608 62.100 -0.037 0.000 1.071 30 T CB 0.956 69.810 68.868 -0.023 0.000 0.985 30 T HN 0.382 nan 8.240 nan 0.000 0.537 31 P HA -0.073 nan 4.420 nan 0.000 0.216 31 P C 1.693 179.007 177.300 0.023 0.000 1.153 31 P CA 1.619 64.726 63.100 0.011 0.000 0.858 31 P CB -0.307 31.395 31.700 0.003 0.000 0.789 32 A N -0.126 122.707 122.820 0.022 0.000 1.902 32 A HA -0.246 4.100 4.320 0.043 0.000 0.217 32 A C 2.155 179.768 177.584 0.048 0.000 1.181 32 A CA 1.775 53.830 52.037 0.030 0.000 0.623 32 A CB -1.236 17.780 19.000 0.026 0.000 0.818 32 A HN 0.182 nan 8.150 nan 0.000 0.443 33 E N -0.313 119.924 120.200 0.061 0.000 2.077 33 E HA -0.103 4.273 4.350 0.043 0.000 0.193 33 E C 2.317 178.983 176.600 0.110 0.000 0.989 33 E CA 0.965 57.423 56.400 0.096 0.000 0.800 33 E CB -0.290 29.489 29.700 0.131 0.000 0.746 33 E HN 0.621 nan 8.360 nan 0.000 0.452 34 A N 1.414 124.292 122.820 0.096 0.000 1.902 34 A HA -0.121 4.225 4.320 0.043 0.000 0.217 34 A C 2.383 180.014 177.584 0.078 0.000 1.181 34 A CA 1.678 53.777 52.037 0.103 0.000 0.623 34 A CB -0.647 18.399 19.000 0.077 0.000 0.818 34 A HN 0.298 nan 8.150 nan 0.000 0.443 35 A N -0.146 122.707 122.820 0.054 0.000 1.902 35 A HA 0.164 4.510 4.320 0.043 0.000 0.217 35 A C 2.502 180.110 177.584 0.040 0.000 1.181 35 A CA 2.079 54.139 52.037 0.038 0.000 0.623 35 A CB -0.995 18.021 19.000 0.028 0.000 0.818 35 A HN 1.042 nan 8.150 nan 0.000 0.443 36 A N -0.141 122.710 122.820 0.052 0.000 1.902 36 A HA 0.165 4.511 4.320 0.043 0.000 0.217 36 A C 2.508 180.127 177.584 0.058 0.000 1.181 36 A CA 2.097 54.165 52.037 0.052 0.000 0.623 36 A CB -1.009 18.028 19.000 0.061 0.000 0.818 36 A HN 1.039 nan 8.150 nan 0.000 0.443 37 A N -0.137 122.734 122.820 0.084 0.000 1.902 37 A HA 0.171 4.517 4.320 0.043 0.000 0.217 37 A C 2.511 180.108 177.584 0.021 0.000 1.181 37 A CA 2.077 54.165 52.037 0.086 0.000 0.623 37 A CB -1.035 18.080 19.000 0.192 0.000 0.818 37 A HN 1.064 nan 8.150 nan 0.000 0.443 38 A N -0.149 122.686 122.820 0.025 0.000 1.902 38 A HA 0.148 4.494 4.320 0.043 0.000 0.217 38 A C 2.485 180.060 177.584 -0.015 0.000 1.181 38 A CA 2.106 54.140 52.037 -0.005 0.000 0.623 38 A CB -0.960 18.044 19.000 0.006 0.000 0.818 38 A HN 1.052 nan 8.150 nan 0.000 0.443 39 A N -0.634 122.185 122.820 -0.002 0.000 1.930 39 A HA 0.004 4.350 4.320 0.043 0.000 0.217 39 A C 2.114 179.689 177.584 -0.015 0.000 1.175 39 A CA 1.649 53.681 52.037 -0.009 0.000 0.627 39 A CB -0.569 18.433 19.000 0.003 0.000 0.815 39 A HN 0.639 nan 8.150 nan 0.000 0.443 40 L N -0.157 121.066 121.223 0.000 0.000 2.017 40 L HA -0.072 4.294 4.340 0.043 0.000 0.208 40 L C 2.679 179.540 176.870 -0.014 0.000 1.073 40 L CA 2.214 57.059 54.840 0.007 0.000 0.745 40 L CB -0.780 41.297 42.059 0.031 0.000 0.894 40 L HN 0.338 nan 8.230 nan 0.000 0.432 41 A N -0.574 122.227 122.820 -0.032 0.000 1.902 41 A HA -0.112 4.234 4.320 0.043 0.000 0.217 41 A C 2.443 179.940 177.584 -0.145 0.000 1.181 41 A CA 1.821 53.827 52.037 -0.051 0.000 0.623 41 A CB -1.161 17.813 19.000 -0.043 0.000 0.818 41 A HN 0.576 nan 8.150 nan 0.000 0.443 42 A N -0.385 122.366 122.820 -0.114 0.000 1.902 42 A HA -0.150 4.196 4.320 0.043 0.000 0.217 42 A C 2.251 179.730 177.584 -0.176 0.000 1.181 42 A CA 1.441 53.393 52.037 -0.142 0.000 0.623 42 A CB -0.462 18.489 19.000 -0.082 0.000 0.818 42 A HN 0.532 nan 8.150 nan 0.000 0.443 43 R N -0.931 119.497 120.500 -0.120 0.000 2.081 43 R HA -0.154 4.212 4.340 0.043 0.000 0.235 43 R C 2.278 178.495 176.300 -0.139 0.000 1.131 43 R CA 1.618 57.659 56.100 -0.098 0.000 0.960 43 R CB -0.754 29.524 30.300 -0.036 0.000 0.856 43 R HN 0.625 nan 8.270 nan 0.000 0.436 44 C N -0.006 119.187 119.300 -0.178 0.000 2.429 44 C HA -0.075 4.411 4.460 0.043 0.000 0.277 44 C C 2.912 177.460 174.990 -0.737 0.000 1.262 44 C CA 0.771 59.642 59.018 -0.245 0.000 1.733 44 C CB -0.982 26.609 27.740 -0.248 0.000 2.010 44 C HN 0.585 nan 8.230 nan 0.000 0.483 45 A N -0.103 122.061 122.820 -1.092 0.000 1.972 45 A HA -0.247 4.099 4.320 0.043 0.000 0.219 45 A C 2.059 179.343 177.584 -0.499 0.000 1.169 45 A CA 1.611 52.929 52.037 -1.198 0.000 0.635 45 A CB -0.563 17.998 19.000 -0.731 0.000 0.810 45 A HN 0.777 nan 8.150 nan 0.000 0.446 46 Q N -1.066 118.541 119.800 -0.322 0.000 2.172 46 Q HA -0.053 4.312 4.340 0.043 0.000 0.200 46 Q C 2.111 178.009 176.000 -0.170 0.000 0.964 46 Q CA 1.235 56.926 55.803 -0.187 0.000 0.855 46 Q CB -0.026 28.630 28.738 -0.136 0.000 0.918 46 Q HN 0.628 nan 8.270 nan 0.000 0.444 47 R N -1.311 119.076 120.500 -0.188 0.000 2.237 47 R HA 0.116 4.482 4.340 0.043 0.000 0.195 47 R C -0.225 175.837 176.300 -0.396 0.000 0.956 47 R CA 0.256 56.204 56.100 -0.254 0.000 1.029 47 R CB 0.626 30.774 30.300 -0.253 0.000 0.972 47 R HN 0.112 nan 8.270 nan 0.000 0.493 48 Y N -0.354 119.867 120.300 -0.132 0.000 2.485 48 Y HA 0.165 4.743 4.550 0.047 0.000 0.345 48 Y C 0.642 176.556 175.900 0.024 0.000 0.998 48 Y CA -1.043 57.053 58.100 -0.008 0.000 1.059 48 Y CB 1.618 40.122 38.460 0.072 0.000 1.234 48 Y HN -0.208 nan 8.280 nan 0.000 0.461 49 D N 0.880 121.400 120.400 0.200 0.000 2.149 49 D HA -0.074 4.592 4.640 0.043 0.000 0.201 49 D C 0.040 176.462 176.300 0.203 0.000 0.972 49 D CA 1.368 55.459 54.000 0.150 0.000 0.835 49 D CB 0.340 41.202 40.800 0.103 0.000 0.966 49 D HN 0.787 nan 8.370 nan 0.000 0.476 50 E N -1.959 118.381 120.200 0.232 0.000 2.413 50 E HA 0.303 4.679 4.350 0.043 0.000 0.277 50 E C 0.356 176.926 176.600 -0.050 0.000 0.958 50 E CA -0.530 55.940 56.400 0.117 0.000 0.779 50 E CB 1.089 30.825 29.700 0.060 0.000 1.278 50 E HN -0.124 nan 8.360 nan 0.000 0.456 51 T N -2.066 112.241 114.554 -0.411 0.000 2.904 51 T HA -0.081 4.295 4.350 0.043 0.000 0.267 51 T C 0.526 175.171 174.700 -0.092 0.000 1.059 51 T CA 1.372 63.140 62.100 -0.553 0.000 1.137 51 T CB -0.317 68.138 68.868 -0.688 0.000 0.879 51 T HN 0.404 nan 8.240 nan 0.000 0.467 52 D N 1.480 121.839 120.400 -0.068 0.000 2.363 52 D HA 0.283 4.949 4.640 0.043 0.000 0.214 52 D C 1.097 177.399 176.300 0.004 0.000 1.093 52 D CA -0.085 53.897 54.000 -0.031 0.000 0.837 52 D CB -0.228 40.550 40.800 -0.036 0.000 0.948 52 D HN 0.574 nan 8.370 nan 0.000 0.507 53 G N 1.730 110.559 108.800 0.049 0.000 2.544 53 G HA2 0.166 4.152 3.960 0.043 0.000 0.242 53 G HA3 0.166 4.152 3.960 0.043 0.000 0.242 53 G C -1.487 173.452 174.900 0.066 0.000 1.247 53 G CA -0.846 44.300 45.100 0.076 0.000 0.840 53 G HN -0.068 nan 8.290 nan 0.000 0.578 54 P HA -0.086 nan 4.420 nan 0.000 0.216 54 P C 1.398 178.722 177.300 0.040 0.000 1.150 54 P CA 1.195 64.304 63.100 0.015 0.000 0.837 54 P CB 0.328 32.035 31.700 0.012 0.000 0.786 55 E N -1.427 118.848 120.200 0.124 0.000 2.028 55 E HA -0.148 4.228 4.350 0.043 0.000 0.191 55 E C 1.764 178.472 176.600 0.179 0.000 0.988 55 E CA 0.976 57.498 56.400 0.203 0.000 0.799 55 E CB -1.030 28.868 29.700 0.331 0.000 0.755 55 E HN 0.155 nan 8.360 nan 0.000 0.447 56 F N 0.804 120.735 119.950 -0.031 0.000 2.234 56 F HA -0.046 4.512 4.527 0.051 0.000 0.299 56 F C 1.696 177.356 175.800 -0.234 0.000 1.087 56 F CA 0.940 58.716 58.000 -0.372 0.000 1.340 56 F CB -0.098 38.657 39.000 -0.408 0.000 1.031 56 F HN -0.045 nan 8.300 nan 0.000 0.500 57 L N -0.532 120.586 121.223 -0.175 0.000 2.042 57 L HA -0.278 4.088 4.340 0.043 0.000 0.210 57 L C 2.453 179.154 176.870 -0.281 0.000 1.076 57 L CA 1.373 56.068 54.840 -0.241 0.000 0.749 57 L CB -0.763 41.212 42.059 -0.140 0.000 0.893 57 L HN 0.184 nan 8.230 nan 0.000 0.432 58 L N -0.832 120.273 121.223 -0.198 0.000 2.109 58 L HA -0.180 4.185 4.340 0.043 0.000 0.207 58 L C 1.954 178.698 176.870 -0.211 0.000 1.086 58 L CA 0.948 55.690 54.840 -0.164 0.000 0.760 58 L CB -0.370 41.640 42.059 -0.081 0.000 0.910 58 L HN 0.251 nan 8.230 nan 0.000 0.437 59 D N -0.351 119.886 120.400 -0.271 0.000 2.240 59 D HA -0.000 4.666 4.640 0.043 0.000 0.206 59 D C 2.229 178.271 176.300 -0.430 0.000 0.963 59 D CA 1.017 54.868 54.000 -0.248 0.000 0.863 59 D CB 0.062 40.815 40.800 -0.078 0.000 0.973 59 D HN 0.190 nan 8.370 nan 0.000 0.501 60 A N 1.723 124.069 122.820 -0.790 0.000 1.917 60 A HA -0.148 4.197 4.320 0.043 0.000 0.219 60 A C -0.253 177.074 177.584 -0.430 0.000 1.182 60 A CA 1.443 52.973 52.037 -0.845 0.000 0.633 60 A CB -1.522 16.786 19.000 -1.155 0.000 0.819 60 A HN 0.199 nan 8.150 nan 0.000 0.448 61 P HA -0.061 nan 4.420 nan 0.000 0.220 61 P C 1.418 178.447 177.300 -0.451 0.000 1.148 61 P CA 1.080 64.007 63.100 -0.289 0.000 0.803 61 P CB -0.005 31.567 31.700 -0.215 0.000 0.782 62 V N -0.841 118.792 119.914 -0.468 0.000 2.599 62 V HA -0.107 4.039 4.120 0.043 0.000 0.245 62 V C 2.252 178.086 176.094 -0.434 0.000 1.046 62 V CA 1.104 63.018 62.300 -0.644 0.000 1.065 62 V CB -0.917 30.720 31.823 -0.310 0.000 0.703 62 V HN 0.023 nan 8.190 nan 0.000 0.464 63 I N 1.194 121.625 120.570 -0.232 0.000 2.335 63 I HA -0.239 3.957 4.170 0.043 0.000 0.251 63 I C 2.616 178.699 176.117 -0.055 0.000 1.129 63 I CA 1.471 62.721 61.300 -0.083 0.000 1.402 63 I CB -0.547 37.453 38.000 0.000 0.000 1.069 63 I HN 0.286 nan 8.210 nan 0.000 0.424 64 A N 0.007 122.760 122.820 -0.112 0.000 2.070 64 A HA -0.233 4.112 4.320 0.043 0.000 0.220 64 A C 1.963 179.607 177.584 0.099 0.000 1.159 64 A CA 1.391 53.423 52.037 -0.009 0.000 0.656 64 A CB -1.207 17.776 19.000 -0.029 0.000 0.800 64 A HN 0.544 nan 8.150 nan 0.000 0.453 65 H N -0.440 118.626 119.070 -0.006 0.000 2.518 65 H HA -0.065 4.512 4.556 0.035 0.000 0.289 65 H C 1.094 176.431 175.328 0.013 0.000 1.051 65 H CA 0.766 56.813 56.048 -0.002 0.000 1.280 65 H CB 0.277 30.035 29.762 -0.007 0.000 1.380 65 H HN 0.488 nan 8.280 nan 0.000 0.566 66 E N 0.707 120.989 120.200 0.136 0.000 2.479 66 E HA 0.063 4.439 4.350 0.043 0.000 0.193 66 E C 0.581 177.232 176.600 0.086 0.000 1.049 66 E CA -0.014 56.442 56.400 0.094 0.000 0.870 66 E CB 0.350 30.095 29.700 0.074 0.000 0.944 66 E HN 0.456 nan 8.360 nan 0.000 0.492 67 L N 1.935 123.218 121.223 0.099 0.000 2.479 67 L HA 0.073 4.439 4.340 0.043 0.000 0.270 67 L C -1.981 174.946 176.870 0.094 0.000 1.236 67 L CA -1.600 53.307 54.840 0.112 0.000 0.823 67 L CB -0.320 41.831 42.059 0.153 0.000 1.098 67 L HN -0.212 nan 8.230 nan 0.000 0.500 68 P HA -0.042 nan 4.420 nan 0.000 0.262 68 P C -0.079 177.264 177.300 0.071 0.000 1.182 68 P CA 0.251 63.407 63.100 0.093 0.000 0.761 68 P CB 0.490 32.264 31.700 0.123 0.000 0.795 69 K N 3.649 124.087 120.400 0.064 0.000 2.097 69 K HA -0.197 4.149 4.320 0.043 0.000 0.206 69 K C 1.979 178.612 176.600 0.054 0.000 1.049 69 K CA 1.281 57.595 56.287 0.046 0.000 0.933 69 K CB -0.032 32.493 32.500 0.041 0.000 0.717 69 K HN 0.232 nan 8.250 nan 0.000 0.442 70 R N 0.424 120.986 120.500 0.103 0.000 2.096 70 R HA -0.140 4.226 4.340 0.043 0.000 0.235 70 R C 2.289 178.637 176.300 0.080 0.000 1.127 70 R CA 1.194 57.397 56.100 0.172 0.000 0.968 70 R CB -0.189 30.275 30.300 0.274 0.000 0.861 70 R HN 0.178 nan 8.270 nan 0.000 0.440 71 L N 0.999 122.179 121.223 -0.071 0.000 2.056 71 L HA -0.096 4.270 4.340 0.043 0.000 0.207 71 L C 2.076 178.801 176.870 -0.243 0.000 1.078 71 L CA 1.656 56.198 54.840 -0.497 0.000 0.749 71 L CB -0.321 41.548 42.059 -0.317 0.000 0.901 71 L HN 0.040 nan 8.230 nan 0.000 0.433 72 R N -1.106 119.336 120.500 -0.096 0.000 2.091 72 R HA -0.140 4.226 4.340 0.043 0.000 0.238 72 R C 2.072 178.325 176.300 -0.078 0.000 1.136 72 R CA 1.919 57.976 56.100 -0.071 0.000 0.959 72 R CB -0.861 29.422 30.300 -0.028 0.000 0.856 72 R HN 0.417 nan 8.270 nan 0.000 0.437 73 T N 1.093 115.625 114.554 -0.036 0.000 2.708 73 T HA -0.184 4.192 4.350 0.043 0.000 0.266 73 T C 1.397 176.084 174.700 -0.022 0.000 1.037 73 T CA 1.483 63.575 62.100 -0.014 0.000 1.146 73 T CB -0.374 68.520 68.868 0.042 0.000 0.865 73 T HN 0.217 nan 8.240 nan 0.000 0.435 74 F N 1.926 121.778 119.950 -0.162 0.000 2.091 74 F HA -0.164 4.395 4.527 0.052 0.000 0.299 74 F C 2.142 177.822 175.800 -0.200 0.000 1.103 74 F CA 1.385 59.279 58.000 -0.178 0.000 1.228 74 F CB -0.374 38.393 39.000 -0.389 0.000 0.984 74 F HN -0.001 nan 8.300 nan 0.000 0.477 75 M N 0.393 119.786 119.600 -0.345 0.000 2.159 75 M HA -0.111 4.395 4.480 0.043 0.000 0.263 75 M C 2.515 178.583 176.300 -0.387 0.000 1.063 75 M CA 1.612 56.649 55.300 -0.439 0.000 1.110 75 M CB -1.949 30.476 32.600 -0.292 0.000 1.374 75 M HN 0.369 nan 8.290 nan 0.000 0.411 76 A N 0.145 122.809 122.820 -0.260 0.000 1.929 76 A HA -0.115 4.231 4.320 0.043 0.000 0.216 76 A C 2.361 179.830 177.584 -0.192 0.000 1.176 76 A CA 1.262 53.183 52.037 -0.193 0.000 0.628 76 A CB -0.409 18.514 19.000 -0.128 0.000 0.816 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 R N -0.815 119.559 120.500 -0.209 0.000 2.066 77 R HA 0.119 4.484 4.340 0.043 0.000 0.224 77 R C 2.489 178.645 176.300 -0.241 0.000 1.122 77 R CA 0.982 56.982 56.100 -0.168 0.000 0.974 77 R CB -0.370 29.872 30.300 -0.097 0.000 0.871 77 R HN 0.451 nan 8.270 nan 0.000 0.435 78 A N 2.100 124.657 122.820 -0.439 0.000 1.969 78 A HA -0.195 4.150 4.320 0.043 0.000 0.218 78 A C 2.080 179.434 177.584 -0.383 0.000 1.169 78 A CA 1.453 53.186 52.037 -0.506 0.000 0.635 78 A CB -0.463 17.940 19.000 -0.994 0.000 0.810 78 A HN 0.379 nan 8.150 nan 0.000 0.445 79 R N -0.267 120.024 120.500 -0.349 0.000 2.152 79 R HA 0.046 4.412 4.340 0.043 0.000 0.232 79 R C 1.355 177.589 176.300 -0.110 0.000 1.117 79 R CA 1.622 57.590 56.100 -0.220 0.000 0.981 79 R CB -0.570 29.579 30.300 -0.252 0.000 0.870 79 R HN 0.440 nan 8.270 nan 0.000 0.451 80 L N 0.910 122.060 121.223 -0.121 0.000 2.509 80 L HA 0.127 4.493 4.340 0.043 0.000 0.222 80 L C 0.036 176.874 176.870 -0.053 0.000 1.123 80 L CA -0.238 54.565 54.840 -0.062 0.000 0.856 80 L CB -0.254 41.775 42.059 -0.051 0.000 0.985 80 L HN 0.141 nan 8.230 nan 0.000 0.456 81 D N 0.321 120.651 120.400 -0.116 0.000 2.400 81 D HA 0.055 4.721 4.640 0.043 0.000 0.238 81 D C 0.923 177.161 176.300 -0.103 0.000 1.157 81 D CA 0.443 54.373 54.000 -0.118 0.000 0.889 81 D CB 1.626 42.241 40.800 -0.308 0.000 1.199 81 D HN 0.047 nan 8.370 nan 0.000 0.436 82 A N 2.479 125.324 122.820 0.041 0.000 2.072 82 A HA -0.060 4.286 4.320 0.043 0.000 0.216 82 A C 1.616 179.285 177.584 0.142 0.000 1.156 82 A CA 0.393 52.501 52.037 0.118 0.000 0.701 82 A CB -0.353 18.761 19.000 0.190 0.000 0.816 82 A HN 0.790 nan 8.150 nan 0.000 0.458 83 W N -0.062 121.281 121.300 0.070 0.000 2.735 83 W HA 0.273 4.966 4.660 0.055 0.000 0.264 83 W C -2.290 174.266 176.519 0.063 0.000 1.233 83 W CA -0.356 57.023 57.345 0.056 0.000 1.408 83 W CB -1.731 27.731 29.460 0.004 0.000 1.038 83 W HN 0.071 nan 8.180 nan 0.000 0.603 84 P HA 0.069 nan 4.420 nan 0.000 0.271 84 P C 0.189 177.527 177.300 0.063 0.000 1.218 84 P CA 0.760 63.588 63.100 -0.453 0.000 0.780 84 P CB 0.648 31.904 31.700 -0.741 0.000 0.901 85 H N 0.386 119.564 119.070 0.180 0.000 2.535 85 H HA 0.347 4.928 4.556 0.041 0.000 0.273 85 H C 0.559 176.000 175.328 0.190 0.000 0.983 85 H CA -0.006 56.168 56.048 0.210 0.000 1.238 85 H CB 0.530 30.495 29.762 0.339 0.000 1.412 85 H HN 0.492 nan 8.280 nan 0.000 0.562 86 A N 0.610 123.629 122.820 0.332 0.000 2.608 86 A HA 0.478 4.824 4.320 0.043 0.000 0.292 86 A C -2.068 175.667 177.584 0.252 0.000 1.066 86 A CA -0.736 51.458 52.037 0.261 0.000 0.676 86 A CB 1.219 20.333 19.000 0.190 0.000 1.277 86 A HN 0.019 nan 8.150 nan 0.000 0.413 87 L N 0.954 122.321 121.223 0.240 0.000 2.305 87 L HA 0.633 4.999 4.340 0.043 0.000 0.284 87 L C -0.502 176.563 176.870 0.325 0.000 1.013 87 L CA -0.415 54.608 54.840 0.305 0.000 0.819 87 L CB 1.456 43.624 42.059 0.183 0.000 1.227 87 L HN 0.453 nan 8.230 nan 0.000 0.417 88 V N 4.410 124.529 119.914 0.343 0.000 2.448 88 V HA 0.561 4.707 4.120 0.043 0.000 0.295 88 V C -0.392 175.778 176.094 0.127 0.000 1.025 88 V CA -0.754 61.631 62.300 0.142 0.000 0.859 88 V CB 2.177 34.006 31.823 0.009 0.000 0.988 88 V HN 0.377 nan 8.190 nan 0.000 0.431 89 V N 6.044 125.985 119.914 0.046 0.000 2.350 89 V HA 0.543 4.689 4.120 0.043 0.000 0.285 89 V C 0.075 176.174 176.094 0.009 0.000 1.014 89 V CA -0.798 61.511 62.300 0.014 0.000 0.831 89 V CB 1.494 33.266 31.823 -0.085 0.000 1.000 89 V HN 0.764 nan 8.190 nan 0.000 0.433 90 R N 2.872 123.381 120.500 0.016 0.000 2.536 90 R HA 0.679 5.045 4.340 0.043 0.000 0.279 90 R C 1.012 177.319 176.300 0.012 0.000 1.001 90 R CA 0.044 56.145 56.100 0.001 0.000 1.027 90 R CB 1.283 31.577 30.300 -0.010 0.000 1.096 90 R HN 1.048 nan 8.270 nan 0.000 0.502 91 G N 1.326 110.133 108.800 0.012 0.000 2.138 91 G HA2 -0.214 3.772 3.960 0.043 0.000 0.193 91 G HA3 -0.214 3.772 3.960 0.043 0.000 0.193 91 G C -0.263 174.661 174.900 0.041 0.000 0.998 91 G CA -0.595 44.514 45.100 0.016 0.000 0.668 91 G HN 0.561 nan 8.290 nan 0.000 0.516 92 N N 2.404 121.139 118.700 0.059 0.000 2.442 92 N HA 0.338 5.104 4.740 0.043 0.000 0.265 92 N C -2.377 173.151 175.510 0.030 0.000 1.138 92 N CA -0.684 52.409 53.050 0.071 0.000 0.956 92 N CB 1.527 40.076 38.487 0.104 0.000 1.067 92 N HN 0.219 nan 8.380 nan 0.000 0.474 93 P HA 0.121 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 -0.125 62.980 63.100 0.008 0.000 0.776 93 P CB 0.963 32.669 31.700 0.010 0.000 0.881 94 V N 2.774 122.682 119.914 -0.010 0.000 2.623 94 V HA 0.235 4.381 4.120 0.043 0.000 0.304 94 V C -0.361 175.728 176.094 -0.008 0.000 1.054 94 V CA -0.511 61.777 62.300 -0.020 0.000 0.882 94 V CB 2.073 33.873 31.823 -0.039 0.000 1.002 94 V HN 0.516 nan 8.190 nan 0.000 0.424 95 D N 3.106 123.504 120.400 -0.003 0.000 2.373 95 D HA 0.229 4.895 4.640 0.043 0.000 0.227 95 D C 0.733 177.044 176.300 0.018 0.000 1.091 95 D CA -0.165 53.839 54.000 0.007 0.000 0.840 95 D CB 1.641 42.445 40.800 0.007 0.000 1.060 95 D HN 0.532 nan 8.370 nan 0.000 0.502 96 D N 2.908 123.323 120.400 0.025 0.000 2.182 96 D HA -0.154 4.512 4.640 0.043 0.000 0.201 96 D C 1.600 177.930 176.300 0.051 0.000 0.986 96 D CA 0.937 54.964 54.000 0.044 0.000 0.847 96 D CB 0.317 41.144 40.800 0.044 0.000 0.942 96 D HN 0.585 nan 8.370 nan 0.000 0.467 97 A N 1.143 123.985 122.820 0.037 0.000 1.898 97 A HA -0.017 4.329 4.320 0.043 0.000 0.216 97 A C 2.343 179.951 177.584 0.039 0.000 1.181 97 A CA 1.928 53.986 52.037 0.036 0.000 0.620 97 A CB -0.517 18.498 19.000 0.026 0.000 0.819 97 A HN 0.235 nan 8.150 nan 0.000 0.442 98 A N -0.601 122.239 122.820 0.033 0.000 1.930 98 A HA 0.030 4.376 4.320 0.043 0.000 0.217 98 A C 2.101 179.714 177.584 0.049 0.000 1.175 98 A CA 1.615 53.671 52.037 0.032 0.000 0.627 98 A CB -0.569 18.442 19.000 0.018 0.000 0.815 98 A HN 0.651 nan 8.150 nan 0.000 0.443 99 L N -0.903 120.354 121.223 0.057 0.000 2.046 99 L HA 0.199 4.565 4.340 0.043 0.000 0.208 99 L C 1.296 178.263 176.870 0.161 0.000 1.077 99 L CA 1.913 56.806 54.840 0.089 0.000 0.747 99 L CB -1.026 41.078 42.059 0.075 0.000 0.896 99 L HN 0.949 nan 8.230 nan 0.000 0.432 100 G N -1.676 107.206 108.800 0.136 0.000 2.757 100 G HA2 -0.210 3.776 3.960 0.043 0.000 0.638 100 G HA3 -0.210 3.776 3.960 0.043 0.000 0.638 100 G C -0.298 174.698 174.900 0.160 0.000 1.344 100 G CA -0.317 44.862 45.100 0.131 0.000 0.855 100 G HN 0.468 nan 8.290 nan 0.000 0.537 101 S N -0.041 115.715 115.700 0.094 0.000 2.579 101 S HA 0.501 4.997 4.470 0.043 0.000 0.275 101 S C 0.968 175.558 174.600 -0.018 0.000 1.345 101 S CA 0.454 58.685 58.200 0.053 0.000 1.031 101 S CB 0.829 64.036 63.200 0.012 0.000 0.892 101 S HN 0.966 nan 8.310 nan 0.000 0.529 102 T N 5.160 119.672 114.554 -0.069 0.000 2.867 102 T HA 0.169 4.545 4.350 0.043 0.000 0.297 102 T C -2.127 172.306 174.700 -0.444 0.000 0.989 102 T CA -0.645 61.227 62.100 -0.380 0.000 1.159 102 T CB -0.052 68.713 68.868 -0.172 0.000 0.928 102 T HN 0.356 nan 8.240 nan 0.000 0.538 103 P HA 0.051 nan 4.420 nan 0.000 0.270 103 P C 1.105 178.250 177.300 -0.257 0.000 1.223 103 P CA -0.413 62.444 63.100 -0.406 0.000 0.785 103 P CB 0.396 31.837 31.700 -0.431 0.000 0.923 104 V N -1.981 117.851 119.914 -0.137 0.000 3.306 104 V HA 0.116 4.262 4.120 0.043 0.000 0.264 104 V C 0.620 176.699 176.094 -0.025 0.000 1.149 104 V CA 1.201 63.456 62.300 -0.074 0.000 1.143 104 V CB -0.995 30.786 31.823 -0.071 0.000 0.767 104 V HN 0.561 nan 8.190 nan 0.000 0.476 105 H N -0.801 118.165 119.070 -0.173 0.000 3.042 105 H HA 0.162 4.744 4.556 0.043 0.000 0.346 105 H C 0.109 175.341 175.328 -0.161 0.000 1.294 105 H CA -0.114 55.812 56.048 -0.204 0.000 1.141 105 H CB 1.326 30.895 29.762 -0.323 0.000 1.872 105 H HN 0.228 nan 8.280 nan 0.000 0.541 106 W N 3.331 124.502 121.300 -0.215 0.000 2.392 106 W HA -0.035 4.654 4.660 0.047 0.000 0.279 106 W C 1.004 177.615 176.519 0.154 0.000 1.225 106 W CA 0.237 57.571 57.345 -0.017 0.000 1.233 106 W CB -0.510 28.912 29.460 -0.064 0.000 1.122 106 W HN 0.443 nan 8.180 nan 0.000 0.561 107 R N 1.010 121.388 120.500 -0.203 0.000 2.091 107 R HA -0.116 4.250 4.340 0.043 0.000 0.238 107 R C 2.120 178.417 176.300 -0.006 0.000 1.136 107 R CA 2.598 58.545 56.100 -0.254 0.000 0.959 107 R CB -0.693 29.276 30.300 -0.552 0.000 0.856 107 R HN 0.234 nan 8.270 nan 0.000 0.437 108 T N -3.032 111.510 114.554 -0.020 0.000 3.186 108 T HA 0.349 4.725 4.350 0.043 0.000 0.257 108 T C 1.057 175.784 174.700 0.044 0.000 1.029 108 T CA 0.209 62.308 62.100 -0.001 0.000 0.916 108 T CB 1.049 69.886 68.868 -0.051 0.000 1.041 108 T HN 0.126 nan 8.240 nan 0.000 0.562 109 A N 1.526 124.413 122.820 0.113 0.000 2.251 109 A HA 0.269 4.615 4.320 0.043 0.000 0.209 109 A C 1.464 179.226 177.584 0.296 0.000 1.187 109 A CA -0.389 51.750 52.037 0.170 0.000 0.823 109 A CB -0.259 18.876 19.000 0.224 0.000 0.846 109 A HN 0.425 nan 8.150 nan 0.000 0.486 110 R N 1.968 122.596 120.500 0.213 0.000 4.138 110 R HA 0.122 4.488 4.340 0.043 0.000 0.206 110 R C -0.074 176.325 176.300 0.165 0.000 1.667 110 R CA 0.295 56.507 56.100 0.187 0.000 1.481 110 R CB -0.445 29.939 30.300 0.139 0.000 1.388 110 R HN 0.526 nan 8.270 nan 0.000 0.776 111 T N -2.367 112.318 114.554 0.219 0.000 2.904 111 T HA 0.212 4.588 4.350 0.043 0.000 0.290 111 T C -1.685 173.104 174.700 0.148 0.000 1.018 111 T CA -1.869 60.340 62.100 0.181 0.000 1.075 111 T CB 1.639 70.650 68.868 0.237 0.000 0.986 111 T HN -0.010 nan 8.240 nan 0.000 0.523 112 P HA 0.028 nan 4.420 nan 0.000 0.216 112 P C 1.798 179.145 177.300 0.078 0.000 1.150 112 P CA 1.109 64.258 63.100 0.082 0.000 0.837 112 P CB -0.343 31.392 31.700 0.059 0.000 0.786 113 G N -0.224 108.633 108.800 0.095 0.000 2.443 113 G HA2 -0.212 3.774 3.960 0.043 0.000 0.219 113 G HA3 -0.212 3.774 3.960 0.043 0.000 0.219 113 G C 1.525 176.454 174.900 0.048 0.000 1.131 113 G CA 1.117 46.264 45.100 0.079 0.000 0.775 113 G HN 0.436 nan 8.290 nan 0.000 0.547 114 S N -0.471 115.271 115.700 0.069 0.000 2.548 114 S HA 0.145 4.641 4.470 0.043 0.000 0.215 114 S C 1.952 176.547 174.600 -0.009 0.000 0.976 114 S CA 0.402 58.575 58.200 -0.046 0.000 0.908 114 S CB 0.137 63.272 63.200 -0.109 0.000 0.781 114 S HN 0.426 nan 8.310 nan 0.000 0.519 115 R N 2.258 122.795 120.500 0.061 0.000 2.073 115 R HA 0.025 4.391 4.340 0.043 0.000 0.234 115 R C -1.039 175.372 176.300 0.186 0.000 1.134 115 R CA 1.580 57.756 56.100 0.126 0.000 0.952 115 R CB -1.317 29.072 30.300 0.148 0.000 0.850 115 R HN 0.342 nan 8.270 nan 0.000 0.433 116 P HA -0.138 nan 4.420 nan 0.000 0.216 116 P C 1.151 178.484 177.300 0.055 0.000 1.150 116 P CA 1.272 64.408 63.100 0.060 0.000 0.837 116 P CB -0.046 31.642 31.700 -0.021 0.000 0.786 117 L N -1.236 119.980 121.223 -0.013 0.000 2.141 117 L HA -0.134 4.232 4.340 0.043 0.000 0.209 117 L C 2.372 179.201 176.870 -0.068 0.000 1.094 117 L CA 1.310 56.110 54.840 -0.066 0.000 0.763 117 L CB -0.901 41.081 42.059 -0.129 0.000 0.908 117 L HN -0.025 nan 8.230 nan 0.000 0.437 118 S N -0.403 115.263 115.700 -0.056 0.000 2.368 118 S HA -0.134 4.362 4.470 0.043 0.000 0.225 118 S C 1.786 176.312 174.600 -0.122 0.000 1.030 118 S CA 1.329 59.466 58.200 -0.104 0.000 0.999 118 S CB -0.353 62.768 63.200 -0.131 0.000 0.844 118 S HN 0.251 nan 8.310 nan 0.000 0.459 119 F N 1.128 121.009 119.950 -0.114 0.000 2.171 119 F HA -0.058 4.495 4.527 0.044 0.000 0.300 119 F C 2.098 177.850 175.800 -0.081 0.000 1.090 119 F CA 0.586 58.512 58.000 -0.123 0.000 1.293 119 F CB -0.502 38.342 39.000 -0.259 0.000 1.013 119 F HN 0.156 nan 8.300 nan 0.000 0.486 120 L N -0.180 121.047 121.223 0.006 0.000 2.017 120 L HA -0.181 4.185 4.340 0.043 0.000 0.208 120 L C 2.225 178.927 176.870 -0.281 0.000 1.073 120 L CA 1.468 56.178 54.840 -0.218 0.000 0.745 120 L CB -1.004 40.901 42.059 -0.256 0.000 0.894 120 L HN 0.153 nan 8.230 nan 0.000 0.432 121 L N -0.802 120.357 121.223 -0.107 0.000 2.042 121 L HA -0.229 4.137 4.340 0.043 0.000 0.210 121 L C 2.368 179.284 176.870 0.077 0.000 1.076 121 L CA 2.028 56.881 54.840 0.023 0.000 0.749 121 L CB -0.510 41.546 42.059 -0.006 0.000 0.893 121 L HN 0.334 nan 8.230 nan 0.000 0.432 122 M N -1.519 118.099 119.600 0.031 0.000 2.159 122 M HA -0.224 4.282 4.480 0.043 0.000 0.263 122 M C 2.221 178.535 176.300 0.023 0.000 1.063 122 M CA 1.685 57.010 55.300 0.042 0.000 1.110 122 M CB -0.437 32.222 32.600 0.099 0.000 1.374 122 M HN 0.303 nan 8.290 nan 0.000 0.411 123 L N -1.192 120.052 121.223 0.036 0.000 2.017 123 L HA -0.238 4.128 4.340 0.043 0.000 0.208 123 L C 2.543 179.449 176.870 0.061 0.000 1.073 123 L CA 1.297 56.138 54.840 0.001 0.000 0.745 123 L CB -0.884 41.166 42.059 -0.014 0.000 0.894 123 L HN 0.191 nan 8.230 nan 0.000 0.432 124 Y N 0.130 120.463 120.300 0.055 0.000 2.128 124 Y HA -0.255 4.319 4.550 0.039 0.000 0.284 124 Y C 2.673 178.482 175.900 -0.151 0.000 1.154 124 Y CA 0.724 58.840 58.100 0.027 0.000 1.149 124 Y CB -1.333 37.272 38.460 0.243 0.000 0.976 124 Y HN 0.147 nan 8.280 nan 0.000 0.505 125 A N 0.096 122.980 122.820 0.106 0.000 1.940 125 A HA -0.122 4.224 4.320 0.043 0.000 0.219 125 A C 2.637 180.126 177.584 -0.157 0.000 1.176 125 A CA 1.754 53.741 52.037 -0.084 0.000 0.631 125 A CB -1.430 17.621 19.000 0.086 0.000 0.814 125 A HN 0.461 nan 8.150 nan 0.000 0.446 126 G N -0.513 108.224 108.800 -0.106 0.000 2.498 126 G HA2 -0.049 3.937 3.960 0.043 0.000 0.219 126 G HA3 -0.049 3.937 3.960 0.043 0.000 0.219 126 G C 1.355 176.183 174.900 -0.120 0.000 1.119 126 G CA 0.818 45.840 45.100 -0.130 0.000 0.766 126 G HN 0.470 nan 8.290 nan 0.000 0.552 127 L N -0.561 120.583 121.223 -0.132 0.000 2.395 127 L HA 0.190 4.556 4.340 0.043 0.000 0.218 127 L C 2.390 179.126 176.870 -0.223 0.000 1.130 127 L CA 0.345 55.100 54.840 -0.141 0.000 0.826 127 L CB -0.069 41.908 42.059 -0.137 0.000 0.941 127 L HN 0.205 nan 8.230 nan 0.000 0.451 128 L N -1.615 119.422 121.223 -0.309 0.000 2.575 128 L HA 0.365 4.731 4.340 0.043 0.000 0.228 128 L C 0.978 177.736 176.870 -0.187 0.000 1.075 128 L CA 0.322 54.937 54.840 -0.374 0.000 0.867 128 L CB 0.394 42.038 42.059 -0.692 0.000 1.097 128 L HN 0.313 nan 8.230 nan 0.000 0.485 129 G N -1.058 107.671 108.800 -0.118 0.000 2.360 129 G HA2 0.057 4.043 3.960 0.043 0.000 0.276 129 G HA3 0.057 4.043 3.960 0.043 0.000 0.276 129 G C -1.985 172.897 174.900 -0.031 0.000 1.256 129 G CA -0.724 44.358 45.100 -0.030 0.000 0.890 129 G HN -0.156 nan 8.290 nan 0.000 0.486 130 D N 1.406 121.809 120.400 0.005 0.000 2.274 130 D HA 0.457 5.122 4.640 0.043 0.000 0.239 130 D C 0.950 177.291 176.300 0.068 0.000 1.104 130 D CA -0.068 53.925 54.000 -0.012 0.000 0.840 130 D CB 1.751 42.523 40.800 -0.046 0.000 1.100 130 D HN 0.692 nan 8.370 nan 0.000 0.477 131 V N 0.471 120.390 119.914 0.008 0.000 2.834 131 V HA 0.798 4.943 4.120 0.043 0.000 0.301 131 V C -0.249 175.885 176.094 0.066 0.000 1.066 131 V CA -0.388 61.916 62.300 0.005 0.000 1.052 131 V CB 0.514 32.293 31.823 -0.074 0.000 1.021 131 V HN 0.471 nan 8.190 nan 0.000 0.480 132 F N 0.615 120.476 119.950 -0.148 0.000 2.713 132 F HA 0.963 5.511 4.527 0.034 0.000 0.311 132 F C -0.085 175.586 175.800 -0.214 0.000 1.141 132 F CA -0.250 57.615 58.000 -0.225 0.000 0.939 132 F CB 1.034 39.850 39.000 -0.306 0.000 1.325 132 F HN 0.937 nan 8.300 nan 0.000 0.453 133 G N -0.532 108.160 108.800 -0.180 0.000 3.108 133 G HA2 0.600 4.586 3.960 0.043 0.000 0.268 133 G HA3 0.600 4.586 3.960 0.043 0.000 0.268 133 G C -2.672 172.118 174.900 -0.183 0.000 1.361 133 G CA -1.048 43.937 45.100 -0.192 0.000 1.047 133 G HN 0.723 nan 8.290 nan 0.000 0.540 134 W N -0.890 120.448 121.300 0.063 0.000 2.739 134 W HA 0.562 5.251 4.660 0.048 0.000 0.331 134 W C 0.806 177.329 176.519 0.008 0.000 1.049 134 W CA -0.218 57.195 57.345 0.113 0.000 1.234 134 W CB 2.380 31.966 29.460 0.210 0.000 1.404 134 W HN 0.720 nan 8.180 nan 0.000 0.477 135 A N 0.994 123.932 122.820 0.197 0.000 2.024 135 A HA -0.173 4.173 4.320 0.043 0.000 0.220 135 A C 1.750 179.287 177.584 -0.080 0.000 1.164 135 A CA 2.256 54.316 52.037 0.038 0.000 0.643 135 A CB -0.847 18.149 19.000 -0.007 0.000 0.806 135 A HN 0.658 nan 8.150 nan 0.000 0.451 136 T N -2.887 111.607 114.554 -0.100 0.000 3.086 136 T HA 0.291 4.667 4.350 0.043 0.000 0.250 136 T C 0.373 175.039 174.700 -0.057 0.000 1.074 136 T CA -0.104 61.787 62.100 -0.349 0.000 0.988 136 T CB 0.015 68.670 68.868 -0.354 0.000 0.988 136 T HN 0.485 nan 8.240 nan 0.000 0.530 137 Q N 1.186 120.950 119.800 -0.059 0.000 2.292 137 Q HA 0.343 4.709 4.340 0.043 0.000 0.270 137 Q C -0.736 175.094 176.000 -0.284 0.000 1.024 137 Q CA -0.630 55.042 55.803 -0.218 0.000 0.768 137 Q CB 1.768 30.338 28.738 -0.279 0.000 1.250 137 Q HN 0.323 nan 8.270 nan 0.000 0.447 138 Q N 1.819 121.257 119.800 -0.603 0.000 2.423 138 Q HA -0.274 4.092 4.340 0.043 0.000 0.332 138 Q C -0.909 174.843 176.000 -0.413 0.000 1.355 138 Q CA 0.638 55.721 55.803 -1.199 0.000 0.947 138 Q CB -1.138 26.891 28.738 -1.181 0.000 1.189 138 Q HN 0.793 nan 8.270 nan 0.000 0.418 139 D N -2.245 118.111 120.400 -0.072 0.000 2.911 139 D HA -0.219 4.447 4.640 0.043 0.000 0.227 139 D C 0.882 177.225 176.300 0.071 0.000 1.164 139 D CA 2.167 56.247 54.000 0.133 0.000 0.782 139 D CB -1.571 39.406 40.800 0.295 0.000 1.094 139 D HN 0.923 nan 8.370 nan 0.000 0.425 140 G N -0.334 108.478 108.800 0.020 0.000 2.153 140 G HA2 -0.421 3.565 3.960 0.043 0.000 0.252 140 G HA3 -0.421 3.565 3.960 0.043 0.000 0.252 140 G C 0.401 175.302 174.900 0.001 0.000 0.994 140 G CA 0.521 45.636 45.100 0.025 0.000 0.698 140 G HN 0.547 nan 8.290 nan 0.000 0.521 141 R N -0.671 119.819 120.500 -0.017 0.000 2.623 141 R HA 0.350 4.716 4.340 0.043 0.000 0.271 141 R C 1.619 177.888 176.300 -0.053 0.000 1.043 141 R CA 0.144 56.230 56.100 -0.023 0.000 1.083 141 R CB 0.832 31.126 30.300 -0.011 0.000 0.974 141 R HN 0.091 nan 8.270 nan 0.000 0.436 142 V N 2.579 122.454 119.914 -0.064 0.000 2.331 142 V HA -0.060 4.086 4.120 0.043 0.000 0.242 142 V C 0.667 176.703 176.094 -0.097 0.000 1.034 142 V CA 0.997 63.236 62.300 -0.100 0.000 1.027 142 V CB 0.198 31.959 31.823 -0.102 0.000 0.667 142 V HN 0.446 nan 8.190 nan 0.000 0.457 143 V N 2.745 122.612 119.914 -0.078 0.000 2.389 143 V HA 0.346 4.492 4.120 0.043 0.000 0.264 143 V C 0.474 176.548 176.094 -0.033 0.000 1.049 143 V CA 0.085 62.345 62.300 -0.066 0.000 0.932 143 V CB 0.363 32.136 31.823 -0.083 0.000 1.011 143 V HN 0.671 nan 8.190 nan 0.000 0.475 144 T N 1.215 115.749 114.554 -0.034 0.000 2.922 144 T HA 0.555 4.931 4.350 0.043 0.000 0.281 144 T C -0.732 173.997 174.700 0.048 0.000 1.005 144 T CA -0.952 61.135 62.100 -0.022 0.000 0.982 144 T CB 2.126 70.940 68.868 -0.089 0.000 1.158 144 T HN 0.527 nan 8.240 nan 0.000 0.566 145 D N 0.333 120.791 120.400 0.096 0.000 2.498 145 D HA 0.505 5.171 4.640 0.043 0.000 0.247 145 D C -1.032 175.377 176.300 0.183 0.000 1.070 145 D CA -0.370 53.772 54.000 0.235 0.000 0.842 145 D CB 2.604 43.636 40.800 0.386 0.000 1.361 145 D HN 0.359 nan 8.370 nan 0.000 0.484 146 V N 3.427 123.482 119.914 0.234 0.000 2.357 146 V HA 0.499 4.645 4.120 0.043 0.000 0.284 146 V C -0.415 175.839 176.094 0.267 0.000 1.018 146 V CA -0.589 61.827 62.300 0.194 0.000 0.841 146 V CB 0.880 32.784 31.823 0.135 0.000 0.991 146 V HN 0.372 nan 8.190 nan 0.000 0.437 147 L N 3.825 125.161 121.223 0.188 0.000 2.710 147 L HA 0.789 5.155 4.340 0.043 0.000 0.260 147 L C -3.076 173.882 176.870 0.146 0.000 0.993 147 L CA -1.892 53.035 54.840 0.146 0.000 0.877 147 L CB 1.756 43.790 42.059 -0.042 0.000 1.461 147 L HN 0.274 nan 8.230 nan 0.000 0.413 148 P HA 0.435 nan 4.420 nan 0.000 0.281 148 P C -0.881 176.555 177.300 0.226 0.000 1.252 148 P CA 0.231 63.451 63.100 0.200 0.000 0.778 148 P CB 1.099 32.906 31.700 0.178 0.000 0.895 149 I N 2.961 123.620 120.570 0.148 0.000 2.339 149 I HA 0.265 4.461 4.170 0.043 0.000 0.290 149 I C 1.035 177.161 176.117 0.016 0.000 0.994 149 I CA -1.015 60.323 61.300 0.063 0.000 1.191 149 I CB 1.424 39.423 38.000 -0.002 0.000 1.343 149 I HN 0.232 nan 8.210 nan 0.000 0.458 150 K N 4.824 125.083 120.400 -0.234 0.000 2.484 150 K HA 0.170 4.516 4.320 0.043 0.000 0.280 150 K C 1.077 177.563 176.600 -0.191 0.000 1.013 150 K CA 1.223 57.199 56.287 -0.519 0.000 1.029 150 K CB 0.327 32.308 32.500 -0.864 0.000 0.902 150 K HN 0.931 nan 8.250 nan 0.000 0.481 151 G N 2.580 111.321 108.800 -0.098 0.000 2.241 151 G HA2 -0.243 3.743 3.960 0.043 0.000 0.244 151 G HA3 -0.243 3.743 3.960 0.043 0.000 0.244 151 G C 0.519 175.427 174.900 0.014 0.000 0.998 151 G CA 0.088 45.171 45.100 -0.029 0.000 0.621 151 G HN 0.831 nan 8.290 nan 0.000 0.519 152 G N -0.160 108.649 108.800 0.015 0.000 3.820 152 G HA2 0.538 4.524 3.960 0.043 0.000 0.293 152 G HA3 0.538 4.524 3.960 0.043 0.000 0.293 152 G C 0.765 175.660 174.900 -0.009 0.000 1.152 152 G CA 0.890 46.005 45.100 0.024 0.000 0.921 152 G HN 0.410 nan 8.290 nan 0.000 0.544 153 E N 0.210 120.377 120.200 -0.056 0.000 2.150 153 E HA -0.029 4.347 4.350 0.043 0.000 0.193 153 E C 1.059 177.425 176.600 -0.390 0.000 0.985 153 E CA 0.851 57.095 56.400 -0.260 0.000 0.814 153 E CB 0.043 29.519 29.700 -0.373 0.000 0.752 153 E HN 0.449 nan 8.360 nan 0.000 0.466 154 H N -0.036 119.021 119.070 -0.022 0.000 2.490 154 H HA 0.218 4.800 4.556 0.043 0.000 0.285 154 H C 0.113 175.433 175.328 -0.014 0.000 1.127 154 H CA 0.250 56.283 56.048 -0.024 0.000 0.993 154 H CB -0.204 29.543 29.762 -0.025 0.000 1.653 154 H HN 0.123 nan 8.280 nan 0.000 0.557 155 T N -2.174 112.413 114.554 0.055 0.000 2.884 155 T HA 0.373 4.749 4.350 0.043 0.000 0.277 155 T C 1.164 175.889 174.700 0.042 0.000 0.976 155 T CA -0.825 61.304 62.100 0.049 0.000 0.956 155 T CB 1.254 70.148 68.868 0.043 0.000 1.113 155 T HN 0.162 nan 8.240 nan 0.000 0.554 156 L N 0.879 122.134 121.223 0.055 0.000 2.653 156 L HA 0.323 4.689 4.340 0.043 0.000 0.231 156 L C 0.506 177.402 176.870 0.044 0.000 1.153 156 L CA -0.481 54.403 54.840 0.073 0.000 0.933 156 L CB -0.026 42.128 42.059 0.158 0.000 1.175 156 L HN 0.590 nan 8.230 nan 0.000 0.473 157 V N -4.689 115.243 119.914 0.030 0.000 3.177 157 V HA 0.422 4.567 4.120 0.043 0.000 0.319 157 V C 1.277 177.395 176.094 0.041 0.000 1.125 157 V CA -0.140 62.165 62.300 0.008 0.000 1.029 157 V CB 1.549 33.367 31.823 -0.008 0.000 1.119 157 V HN 0.162 nan 8.190 nan 0.000 0.452 158 S N -0.159 115.569 115.700 0.047 0.000 2.555 158 S HA -0.090 4.406 4.470 0.043 0.000 0.230 158 S C 1.400 176.062 174.600 0.105 0.000 0.978 158 S CA 0.816 59.072 58.200 0.093 0.000 0.934 158 S CB -0.839 62.419 63.200 0.097 0.000 0.766 158 S HN 1.417 nan 8.310 nan 0.000 0.533 159 S N 1.479 117.228 115.700 0.081 0.000 2.631 159 S HA 0.208 4.704 4.470 0.043 0.000 0.217 159 S C 0.865 175.502 174.600 0.062 0.000 0.958 159 S CA -0.132 58.123 58.200 0.090 0.000 0.920 159 S CB -0.594 62.651 63.200 0.077 0.000 0.776 159 S HN 0.663 nan 8.310 nan 0.000 0.517 160 S N 1.760 117.483 115.700 0.039 0.000 2.606 160 S HA 0.540 5.036 4.470 0.043 0.000 0.257 160 S C 0.877 175.403 174.600 -0.124 0.000 1.327 160 S CA 0.088 58.265 58.200 -0.038 0.000 0.984 160 S CB 0.996 64.181 63.200 -0.025 0.000 0.941 160 S HN 0.692 nan 8.310 nan 0.000 0.576 161 S N 0.131 115.621 115.700 -0.351 0.000 4.772 161 S HA 0.198 4.693 4.470 0.043 0.000 0.177 161 S C 1.451 175.651 174.600 -0.667 0.000 1.117 161 S CA -0.467 57.203 58.200 -0.884 0.000 1.250 161 S CB -0.409 62.033 63.200 -1.262 0.000 1.749 161 S HN 0.590 nan 8.310 nan 0.000 0.589 162 R N 1.348 121.503 120.500 -0.576 0.000 2.120 162 R HA 0.125 4.491 4.340 0.043 0.000 0.234 162 R C 1.083 177.236 176.300 -0.245 0.000 1.123 162 R CA 1.083 56.931 56.100 -0.420 0.000 0.975 162 R CB -0.179 29.824 30.300 -0.495 0.000 0.866 162 R HN 0.587 nan 8.270 nan 0.000 0.446 163 Q N 1.691 121.341 119.800 -0.251 0.000 2.274 163 Q HA 0.053 4.419 4.340 0.043 0.000 0.256 163 Q C -0.853 175.131 176.000 -0.025 0.000 0.927 163 Q CA -0.235 55.543 55.803 -0.042 0.000 0.939 163 Q CB 1.254 30.016 28.738 0.041 0.000 1.201 163 Q HN 0.038 nan 8.270 nan 0.000 0.426 164 E N 3.002 123.214 120.200 0.021 0.000 2.481 164 E HA -0.060 4.316 4.350 0.043 0.000 0.263 164 E C -1.029 175.601 176.600 0.050 0.000 0.992 164 E CA -0.241 56.189 56.400 0.050 0.000 0.938 164 E CB 0.507 30.241 29.700 0.056 0.000 0.933 164 E HN 0.497 nan 8.360 nan 0.000 0.453 165 L N 5.543 126.814 121.223 0.079 0.000 2.342 165 L HA 0.337 4.703 4.340 0.043 0.000 0.285 165 L C 0.341 177.260 176.870 0.082 0.000 1.095 165 L CA 0.292 55.188 54.840 0.094 0.000 0.843 165 L CB 0.352 42.491 42.059 0.133 0.000 1.201 165 L HN 0.580 nan 8.230 nan 0.000 0.445 166 G N 5.561 114.389 108.800 0.048 0.000 2.554 166 G HA2 0.038 4.024 3.960 0.043 0.000 0.238 166 G HA3 0.038 4.024 3.960 0.043 0.000 0.238 166 G C -0.252 174.664 174.900 0.025 0.000 1.259 166 G CA -0.568 44.504 45.100 -0.046 0.000 0.843 166 G HN 0.827 nan 8.290 nan 0.000 0.582 167 W N 2.410 123.713 121.300 0.005 0.000 2.223 167 W HA 0.424 5.108 4.660 0.041 0.000 0.334 167 W C -0.090 176.408 176.519 -0.036 0.000 1.334 167 W CA -0.302 56.975 57.345 -0.114 0.000 1.246 167 W CB -0.377 29.021 29.460 -0.103 0.000 1.184 167 W HN 0.721 nan 8.180 nan 0.000 0.563 168 H N -0.143 118.993 119.070 0.109 0.000 3.068 168 H HA 0.229 4.810 4.556 0.042 0.000 0.342 168 H C -1.145 174.195 175.328 0.019 0.000 1.284 168 H CA -0.913 55.175 56.048 0.066 0.000 1.181 168 H CB 0.530 30.259 29.762 -0.055 0.000 1.898 168 H HN 0.191 nan 8.280 nan 0.000 0.540 169 T N 1.985 116.656 114.554 0.195 0.000 2.870 169 T HA 0.019 4.395 4.350 0.043 0.000 0.300 169 T C 0.479 175.341 174.700 0.270 0.000 0.989 169 T CA -0.062 62.134 62.100 0.160 0.000 1.139 169 T CB 0.675 69.604 68.868 0.101 0.000 0.920 169 T HN 0.492 nan 8.240 nan 0.000 0.537 170 E N 3.121 123.506 120.200 0.308 0.000 2.417 170 E HA -0.020 4.356 4.350 0.043 0.000 0.261 170 E C 0.187 176.903 176.600 0.193 0.000 1.000 170 E CA 0.232 56.834 56.400 0.337 0.000 0.919 170 E CB -0.002 29.894 29.700 0.327 0.000 0.955 170 E HN 0.563 nan 8.360 nan 0.000 0.455 171 D N 2.839 123.314 120.400 0.125 0.000 2.708 171 D HA -0.277 4.389 4.640 0.043 0.000 0.236 171 D C 0.678 176.928 176.300 -0.084 0.000 1.146 171 D CA 0.796 54.806 54.000 0.016 0.000 0.662 171 D CB -1.264 39.481 40.800 -0.093 0.000 1.059 171 D HN 0.545 nan 8.370 nan 0.000 0.428 172 A N 0.245 123.080 122.820 0.025 0.000 1.948 172 A HA -0.210 4.136 4.320 0.043 0.000 0.220 172 A C 1.950 179.499 177.584 -0.059 0.000 1.177 172 A CA 1.980 54.020 52.037 0.004 0.000 0.636 172 A CB -0.980 18.054 19.000 0.057 0.000 0.815 172 A HN 0.540 nan 8.150 nan 0.000 0.449 173 F N -0.005 119.868 119.950 -0.127 0.000 2.307 173 F HA 0.059 4.616 4.527 0.050 0.000 0.301 173 F C 1.071 176.801 175.800 -0.117 0.000 1.076 173 F CA 0.952 58.875 58.000 -0.128 0.000 1.383 173 F CB -0.605 38.279 39.000 -0.194 0.000 1.055 173 F HN 0.136 nan 8.300 nan 0.000 0.526 174 S N 1.544 116.586 115.700 -1.097 0.000 2.475 174 S HA 0.378 4.874 4.470 0.043 0.000 0.298 174 S C -1.401 172.890 174.600 -0.515 0.000 1.119 174 S CA -1.767 55.848 58.200 -0.976 0.000 1.085 174 S CB 1.232 63.738 63.200 -1.156 0.000 1.028 174 S HN -0.057 nan 8.310 nan 0.000 0.489 175 P HA -0.064 nan 4.420 nan 0.000 0.222 175 P C 0.058 177.068 177.300 -0.483 0.000 1.147 175 P CA 1.102 63.859 63.100 -0.572 0.000 0.790 175 P CB -0.128 31.112 31.700 -0.767 0.000 0.780 176 Y N 0.301 120.573 120.300 -0.047 0.000 2.493 176 Y HA 0.171 4.742 4.550 0.034 0.000 0.275 176 Y C 1.490 177.417 175.900 0.045 0.000 1.183 176 Y CA -1.232 56.825 58.100 -0.073 0.000 1.258 176 Y CB -1.005 37.368 38.460 -0.145 0.000 1.108 176 Y HN -0.011 nan 8.280 nan 0.000 0.521 177 R N 0.908 121.543 120.500 0.224 0.000 2.811 177 R HA 0.398 4.764 4.340 0.043 0.000 0.265 177 R C 0.362 176.872 176.300 0.349 0.000 1.026 177 R CA 0.051 56.375 56.100 0.374 0.000 1.142 177 R CB 0.397 30.784 30.300 0.145 0.000 1.027 177 R HN 0.120 nan 8.270 nan 0.000 0.465 178 A N 1.751 124.872 122.820 0.502 0.000 2.483 178 A HA 0.007 4.353 4.320 0.043 0.000 0.238 178 A C 0.359 178.029 177.584 0.143 0.000 1.070 178 A CA -0.182 52.101 52.037 0.410 0.000 0.770 178 A CB 0.215 19.402 19.000 0.312 0.000 1.008 178 A HN 0.909 nan 8.150 nan 0.000 0.497 179 D N -0.434 120.008 120.400 0.071 0.000 2.162 179 D HA 0.034 4.700 4.640 0.043 0.000 0.203 179 D C -0.402 175.616 176.300 -0.470 0.000 0.967 179 D CA 1.790 55.662 54.000 -0.214 0.000 0.840 179 D CB -0.020 40.653 40.800 -0.212 0.000 0.972 179 D HN 0.601 nan 8.370 nan 0.000 0.482 180 Y N -0.662 119.685 120.300 0.078 0.000 2.477 180 Y HA 0.424 4.973 4.550 -0.001 0.000 0.347 180 Y C -0.306 175.644 175.900 0.083 0.000 0.981 180 Y CA -1.018 57.129 58.100 0.078 0.000 1.033 180 Y CB 2.279 40.795 38.460 0.094 0.000 1.245 180 Y HN -0.426 nan 8.280 nan 0.000 0.455 181 V N 2.525 122.552 119.914 0.188 0.000 2.357 181 V HA 0.645 4.790 4.120 0.043 0.000 0.284 181 V C 0.261 176.374 176.094 0.031 0.000 1.018 181 V CA -0.786 61.550 62.300 0.060 0.000 0.841 181 V CB 1.317 33.085 31.823 -0.091 0.000 0.991 181 V HN 0.944 nan 8.190 nan 0.000 0.437 182 G N 5.093 113.920 108.800 0.045 0.000 2.356 182 G HA2 0.684 4.670 3.960 0.043 0.000 0.298 182 G HA3 0.684 4.670 3.960 0.043 0.000 0.298 182 G C -0.968 173.777 174.900 -0.257 0.000 1.145 182 G CA -0.421 44.554 45.100 -0.209 0.000 0.850 182 G HN 0.589 nan 8.290 nan 0.000 0.487 183 L N 2.067 123.058 121.223 -0.387 0.000 2.409 183 L HA 0.439 4.805 4.340 0.043 0.000 0.272 183 L C -1.005 175.699 176.870 -0.277 0.000 0.980 183 L CA -0.973 53.710 54.840 -0.263 0.000 0.826 183 L CB 2.279 44.203 42.059 -0.225 0.000 1.268 183 L HN 0.377 nan 8.230 nan 0.000 0.407 184 L N 2.560 123.664 121.223 -0.198 0.000 2.325 184 L HA 0.476 4.842 4.340 0.043 0.000 0.281 184 L C -0.027 176.742 176.870 -0.168 0.000 1.004 184 L CA 0.101 54.841 54.840 -0.167 0.000 0.823 184 L CB 1.891 43.871 42.059 -0.131 0.000 1.236 184 L HN 0.535 nan 8.230 nan 0.000 0.415 185 S N 5.006 120.619 115.700 -0.145 0.000 2.405 185 S HA 0.289 4.785 4.470 0.043 0.000 0.291 185 S C 1.201 175.712 174.600 -0.149 0.000 1.137 185 S CA -0.392 57.729 58.200 -0.131 0.000 1.061 185 S CB -0.055 63.082 63.200 -0.105 0.000 1.001 185 S HN 0.777 nan 8.310 nan 0.000 0.507 186 L N 4.654 125.746 121.223 -0.220 0.000 2.131 186 L HA 0.191 4.557 4.340 0.043 0.000 0.206 186 L C 1.186 177.994 176.870 -0.103 0.000 1.087 186 L CA 0.589 55.271 54.840 -0.263 0.000 0.767 186 L CB -0.108 41.579 42.059 -0.621 0.000 0.917 186 L HN 0.689 nan 8.230 nan 0.000 0.441 187 R N -1.292 119.194 120.500 -0.023 0.000 2.629 187 R HA 0.379 4.745 4.340 0.043 0.000 0.266 187 R C -1.226 175.079 176.300 0.007 0.000 1.051 187 R CA -0.735 55.378 56.100 0.021 0.000 0.895 187 R CB 0.894 31.243 30.300 0.082 0.000 1.246 187 R HN -0.222 nan 8.270 nan 0.000 0.459 188 N N 1.709 120.396 118.700 -0.022 0.000 2.732 188 N HA 0.178 4.944 4.740 0.043 0.000 0.230 188 N C -2.184 173.292 175.510 -0.057 0.000 1.487 188 N CA -1.434 51.577 53.050 -0.065 0.000 0.765 188 N CB 1.255 39.688 38.487 -0.089 0.000 1.384 188 N HN 0.529 nan 8.380 nan 0.000 0.530 189 P HA 0.029 nan 4.420 nan 0.000 0.220 189 P C -0.114 177.170 177.300 -0.027 0.000 1.148 189 P CA 1.080 64.168 63.100 -0.020 0.000 0.803 189 P CB 0.514 32.213 31.700 -0.002 0.000 0.782 190 D N -1.017 119.354 120.400 -0.047 0.000 2.363 190 D HA 0.171 4.837 4.640 0.043 0.000 0.214 190 D C 1.108 177.377 176.300 -0.052 0.000 1.093 190 D CA 0.322 54.299 54.000 -0.038 0.000 0.837 190 D CB -0.007 40.776 40.800 -0.028 0.000 0.948 190 D HN 0.130 nan 8.370 nan 0.000 0.507 191 G N 1.449 110.208 108.800 -0.069 0.000 2.272 191 G HA2 -0.280 3.705 3.960 0.043 0.000 0.280 191 G HA3 -0.280 3.705 3.960 0.043 0.000 0.280 191 G C 0.409 175.263 174.900 -0.075 0.000 1.067 191 G CA -0.048 45.016 45.100 -0.060 0.000 0.902 191 G HN 0.253 nan 8.290 nan 0.000 0.500 192 V N 0.346 120.174 119.914 -0.142 0.000 2.585 192 V HA 0.493 4.639 4.120 0.043 0.000 0.296 192 V C 1.151 177.179 176.094 -0.109 0.000 1.035 192 V CA 0.256 62.460 62.300 -0.160 0.000 1.084 192 V CB 1.155 32.739 31.823 -0.398 0.000 0.953 192 V HN 1.202 nan 8.190 nan 0.000 0.483 193 A N 4.286 127.078 122.820 -0.048 0.000 2.331 193 A HA 0.576 4.922 4.320 0.043 0.000 0.283 193 A C 0.492 178.060 177.584 -0.026 0.000 1.142 193 A CA -0.338 51.682 52.037 -0.029 0.000 0.812 193 A CB 0.206 19.213 19.000 0.012 0.000 1.074 193 A HN 0.812 nan 8.150 nan 0.000 0.497 194 T N 2.238 116.762 114.554 -0.050 0.000 2.907 194 T HA 0.463 4.839 4.350 0.043 0.000 0.298 194 T C 0.740 175.413 174.700 -0.046 0.000 1.017 194 T CA 0.479 62.555 62.100 -0.039 0.000 1.118 194 T CB 0.565 69.385 68.868 -0.081 0.000 0.948 194 T HN 0.885 nan 8.240 nan 0.000 0.531 195 T N 1.171 115.706 114.554 -0.032 0.000 2.888 195 T HA 0.799 5.175 4.350 0.043 0.000 0.284 195 T C -0.602 173.999 174.700 -0.165 0.000 1.017 195 T CA -0.951 61.097 62.100 -0.087 0.000 1.022 195 T CB 0.716 69.578 68.868 -0.009 0.000 1.013 195 T HN 0.409 nan 8.240 nan 0.000 0.465 196 L N 0.833 121.807 121.223 -0.415 0.000 2.424 196 L HA 0.855 5.220 4.340 0.043 0.000 0.258 196 L C -0.693 175.815 176.870 -0.603 0.000 0.995 196 L CA -1.262 53.282 54.840 -0.493 0.000 0.821 196 L CB 2.336 44.062 42.059 -0.555 0.000 1.383 196 L HN 1.080 nan 8.230 nan 0.000 0.410 197 A N 0.626 123.238 122.820 -0.346 0.000 2.566 197 A HA 0.826 5.172 4.320 0.043 0.000 0.297 197 A C -0.600 176.791 177.584 -0.321 0.000 1.059 197 A CA -0.033 51.869 52.037 -0.225 0.000 0.691 197 A CB 1.647 20.461 19.000 -0.310 0.000 1.282 197 A HN 0.755 nan 8.150 nan 0.000 0.401 198 G N -0.443 108.185 108.800 -0.286 0.000 2.557 198 G HA2 0.536 4.522 3.960 0.043 0.000 0.302 198 G HA3 0.536 4.522 3.960 0.043 0.000 0.302 198 G C -0.281 174.535 174.900 -0.140 0.000 1.311 198 G CA -0.573 44.316 45.100 -0.352 0.000 1.030 198 G HN 1.119 nan 8.290 nan 0.000 0.509 199 V N 1.978 121.848 119.914 -0.073 0.000 2.540 199 V HA 0.131 4.277 4.120 0.043 0.000 0.297 199 V C -1.365 174.721 176.094 -0.013 0.000 1.024 199 V CA -0.516 61.754 62.300 -0.051 0.000 1.105 199 V CB 1.166 32.982 31.823 -0.012 0.000 0.938 199 V HN 0.587 nan 8.190 nan 0.000 0.482 200 P HA 0.130 nan 4.420 nan 0.000 0.220 200 P C 0.610 177.916 177.300 0.009 0.000 1.806 200 P CA -0.227 62.867 63.100 -0.010 0.000 0.976 200 P CB 0.632 32.309 31.700 -0.038 0.000 1.952 201 L N 1.190 122.429 121.223 0.026 0.000 2.275 201 L HA -0.072 4.293 4.340 0.043 0.000 0.215 201 L C 1.489 178.372 176.870 0.022 0.000 1.119 201 L CA 1.739 56.596 54.840 0.028 0.000 0.790 201 L CB -0.603 41.478 42.059 0.036 0.000 0.919 201 L HN -0.009 nan 8.230 nan 0.000 0.443 202 D N -0.493 119.920 120.400 0.021 0.000 2.350 202 D HA -0.112 4.554 4.640 0.043 0.000 0.216 202 D C 1.148 177.456 176.300 0.013 0.000 0.968 202 D CA 0.992 55.001 54.000 0.015 0.000 0.894 202 D CB 0.116 40.925 40.800 0.013 0.000 0.909 202 D HN 0.489 nan 8.370 nan 0.000 0.520 203 D N -0.623 119.786 120.400 0.015 0.000 2.498 203 D HA 0.089 4.755 4.640 0.043 0.000 0.223 203 D C 0.448 176.759 176.300 0.019 0.000 1.125 203 D CA -0.105 53.904 54.000 0.015 0.000 0.835 203 D CB 1.561 42.369 40.800 0.013 0.000 1.086 203 D HN 0.136 nan 8.370 nan 0.000 0.510 204 L N 3.882 125.118 121.223 0.021 0.000 2.315 204 L HA 0.098 4.464 4.340 0.043 0.000 0.283 204 L C 0.819 177.709 176.870 0.033 0.000 1.089 204 L CA -0.411 54.447 54.840 0.030 0.000 0.833 204 L CB 0.737 42.818 42.059 0.036 0.000 1.170 204 L HN 0.023 nan 8.230 nan 0.000 0.442 205 D N 2.730 123.150 120.400 0.034 0.000 2.360 205 D HA -0.025 4.641 4.640 0.043 0.000 0.242 205 D C 0.372 176.695 176.300 0.039 0.000 1.184 205 D CA -0.408 53.611 54.000 0.031 0.000 0.930 205 D CB 1.294 42.112 40.800 0.030 0.000 1.161 205 D HN 0.541 nan 8.370 nan 0.000 0.447 206 E N -0.130 120.088 120.200 0.029 0.000 2.150 206 E HA -0.170 4.206 4.350 0.043 0.000 0.193 206 E C 2.147 178.772 176.600 0.041 0.000 0.985 206 E CA 0.553 56.970 56.400 0.028 0.000 0.814 206 E CB 0.059 29.765 29.700 0.009 0.000 0.752 206 E HN 0.463 nan 8.360 nan 0.000 0.466 207 R N 0.683 121.208 120.500 0.041 0.000 2.073 207 R HA -0.122 4.244 4.340 0.043 0.000 0.234 207 R C 2.169 178.514 176.300 0.076 0.000 1.134 207 R CA 1.876 58.006 56.100 0.051 0.000 0.952 207 R CB -0.211 30.114 30.300 0.042 0.000 0.850 207 R HN 0.041 nan 8.270 nan 0.000 0.433 208 T N 1.661 116.261 114.554 0.076 0.000 2.708 208 T HA -0.161 4.215 4.350 0.043 0.000 0.266 208 T C 1.688 176.463 174.700 0.125 0.000 1.037 208 T CA 1.329 63.487 62.100 0.096 0.000 1.146 208 T CB -0.279 68.635 68.868 0.076 0.000 0.865 208 T HN 0.141 nan 8.240 nan 0.000 0.435 209 L N 1.507 122.804 121.223 0.122 0.000 2.013 209 L HA -0.149 4.217 4.340 0.043 0.000 0.212 209 L C 2.159 179.198 176.870 0.281 0.000 1.073 209 L CA 2.048 57.002 54.840 0.190 0.000 0.753 209 L CB -0.694 41.458 42.059 0.155 0.000 0.890 209 L HN 0.207 nan 8.230 nan 0.000 0.432 210 D N -1.579 118.924 120.400 0.172 0.000 2.144 210 D HA -0.178 4.488 4.640 0.043 0.000 0.199 210 D C 2.088 178.521 176.300 0.222 0.000 0.984 210 D CA 1.380 55.476 54.000 0.159 0.000 0.834 210 D CB 0.068 40.909 40.800 0.069 0.000 0.955 210 D HN 0.210 nan 8.370 nan 0.000 0.465 211 V N 0.383 120.418 119.914 0.202 0.000 2.427 211 V HA -0.191 3.955 4.120 0.043 0.000 0.248 211 V C 2.508 178.829 176.094 0.379 0.000 1.051 211 V CA 1.151 63.592 62.300 0.235 0.000 1.048 211 V CB -0.466 31.476 31.823 0.199 0.000 0.666 211 V HN 0.335 nan 8.190 nan 0.000 0.456 212 L N -1.545 119.866 121.223 0.313 0.000 2.201 212 L HA -0.111 4.255 4.340 0.043 0.000 0.212 212 L C 2.160 179.104 176.870 0.124 0.000 1.105 212 L CA 1.390 56.325 54.840 0.157 0.000 0.775 212 L CB -0.459 41.574 42.059 -0.043 0.000 0.913 212 L HN 0.265 nan 8.230 nan 0.000 0.440 213 F N -0.312 119.713 119.950 0.126 0.000 2.748 213 F HA 0.005 4.557 4.527 0.041 0.000 0.299 213 F C 1.441 177.320 175.800 0.131 0.000 1.154 213 F CA 0.270 58.331 58.000 0.102 0.000 1.446 213 F CB 0.058 39.097 39.000 0.064 0.000 1.112 213 F HN 0.121 nan 8.300 nan 0.000 0.584 214 Q N 0.038 120.034 119.800 0.326 0.000 2.221 214 Q HA 0.180 4.546 4.340 0.043 0.000 0.242 214 Q C -0.131 175.997 176.000 0.212 0.000 0.940 214 Q CA -0.560 55.375 55.803 0.219 0.000 0.896 214 Q CB 0.812 29.636 28.738 0.143 0.000 1.226 214 Q HN 0.198 nan 8.270 nan 0.000 0.463 215 E N 1.614 121.883 120.200 0.114 0.000 1.972 215 E HA 0.069 4.444 4.350 0.043 0.000 0.292 215 E C -0.207 176.378 176.600 -0.025 0.000 1.193 215 E CA 0.098 56.550 56.400 0.087 0.000 1.228 215 E CB 0.186 29.922 29.700 0.060 0.000 1.167 215 E HN 0.238 nan 8.360 nan 0.000 0.479 216 R N 1.297 121.691 120.500 -0.176 0.000 2.616 216 R HA 0.226 4.592 4.340 0.043 0.000 0.427 216 R C -0.776 174.963 176.300 -0.934 0.000 1.030 216 R CA -0.190 55.586 56.100 -0.541 0.000 1.133 216 R CB 0.546 30.451 30.300 -0.659 0.000 1.444 216 R HN 0.148 nan 8.270 nan 0.000 0.578 217 F N 0.156 120.122 119.950 0.027 0.000 2.603 217 F HA 0.554 5.108 4.527 0.043 0.000 0.317 217 F C -0.220 175.599 175.800 0.031 0.000 1.066 217 F CA -1.108 56.910 58.000 0.030 0.000 0.941 217 F CB 1.527 40.546 39.000 0.033 0.000 1.291 217 F HN -0.304 nan 8.300 nan 0.000 0.472 218 L N 3.363 124.717 121.223 0.218 0.000 2.354 218 L HA 0.646 5.012 4.340 0.043 0.000 0.269 218 L C -0.165 176.795 176.870 0.151 0.000 1.005 218 L CA -0.928 53.997 54.840 0.141 0.000 0.819 218 L CB 2.057 44.171 42.059 0.092 0.000 1.311 218 L HN 0.610 nan 8.230 nan 0.000 0.423 219 I N -0.703 119.945 120.570 0.130 0.000 3.861 219 I HA 0.737 4.933 4.170 0.043 0.000 0.262 219 I C -0.794 175.404 176.117 0.135 0.000 1.269 219 I CA -0.962 60.421 61.300 0.138 0.000 1.140 219 I CB 2.185 40.264 38.000 0.132 0.000 1.424 219 I HN 0.672 nan 8.210 nan 0.000 0.527 220 R N 0.074 120.653 120.500 0.130 0.000 2.739 220 R HA 0.382 4.748 4.340 0.043 0.000 0.266 220 R C -2.937 173.289 176.300 -0.124 0.000 1.044 220 R CA -1.184 54.950 56.100 0.058 0.000 0.885 220 R CB 2.220 32.597 30.300 0.129 0.000 1.260 220 R HN 0.452 nan 8.270 nan 0.000 0.477 221 P HA -0.009 nan 4.420 nan 0.000 0.268 221 P C -1.002 175.886 177.300 -0.686 0.000 1.205 221 P CA 0.022 62.571 63.100 -0.919 0.000 0.771 221 P CB 0.363 31.157 31.700 -1.511 0.000 0.858 222 D N 0.767 120.715 120.400 -0.754 0.000 2.377 222 D HA 0.034 4.700 4.640 0.043 0.000 0.245 222 D C 0.432 176.489 176.300 -0.405 0.000 1.196 222 D CA -0.315 53.076 54.000 -1.014 0.000 0.962 222 D CB 0.037 40.283 40.800 -0.925 0.000 1.127 222 D HN 0.148 nan 8.370 nan 0.000 0.471 223 D N -1.001 119.271 120.400 -0.213 0.000 2.350 223 D HA -0.116 4.549 4.640 0.043 0.000 0.216 223 D C 1.799 178.059 176.300 -0.066 0.000 0.968 223 D CA 0.886 54.868 54.000 -0.030 0.000 0.894 223 D CB -0.343 40.504 40.800 0.079 0.000 0.909 223 D HN 0.470 nan 8.370 nan 0.000 0.520 224 S N -0.576 115.027 115.700 -0.162 0.000 2.507 224 S HA -0.153 4.342 4.470 0.043 0.000 0.235 224 S C 1.388 175.807 174.600 -0.301 0.000 0.988 224 S CA 0.695 58.754 58.200 -0.235 0.000 0.944 224 S CB -0.334 62.667 63.200 -0.332 0.000 0.762 224 S HN 0.379 nan 8.310 nan 0.000 0.526 225 H N 0.380 119.369 119.070 -0.135 0.000 2.549 225 H HA 0.420 5.001 4.556 0.041 0.000 0.279 225 H C 0.067 175.477 175.328 0.138 0.000 1.018 225 H CA -0.219 55.783 56.048 -0.077 0.000 1.175 225 H CB 0.140 29.728 29.762 -0.290 0.000 1.485 225 H HN 0.390 nan 8.280 nan 0.000 0.543 226 L N 1.072 122.398 121.223 0.171 0.000 2.371 226 L HA 0.046 4.412 4.340 0.043 0.000 0.272 226 L C 1.705 178.644 176.870 0.116 0.000 1.124 226 L CA -0.063 54.860 54.840 0.138 0.000 0.816 226 L CB 1.247 43.338 42.059 0.052 0.000 1.129 226 L HN 0.053 nan 8.230 nan 0.000 0.448 227 Q N 1.284 120.975 119.800 -0.182 0.000 2.152 227 Q HA -0.207 4.159 4.340 0.043 0.000 0.206 227 Q C 1.946 177.868 176.000 -0.129 0.000 0.985 227 Q CA 1.396 56.906 55.803 -0.488 0.000 0.863 227 Q CB -0.102 28.243 28.738 -0.655 0.000 0.904 227 Q HN 0.664 nan 8.270 nan 0.000 0.422 228 V N 1.379 121.263 119.914 -0.051 0.000 2.720 228 V HA -0.168 3.978 4.120 0.043 0.000 0.256 228 V C 0.790 176.941 176.094 0.094 0.000 1.082 228 V CA 1.405 63.712 62.300 0.012 0.000 1.101 228 V CB -0.162 31.668 31.823 0.011 0.000 0.693 228 V HN 0.415 nan 8.190 nan 0.000 0.479 229 N N 1.337 120.113 118.700 0.127 0.000 2.295 229 N HA 0.163 4.928 4.740 0.043 0.000 0.221 229 N C -0.084 175.627 175.510 0.334 0.000 1.129 229 N CA 0.101 53.280 53.050 0.215 0.000 0.836 229 N CB -0.044 38.518 38.487 0.126 0.000 1.040 229 N HN 0.610 nan 8.380 nan 0.000 0.494 230 N N -0.707 118.191 118.700 0.331 0.000 2.577 230 N HA 0.294 5.060 4.740 0.043 0.000 0.285 230 N C -0.327 175.414 175.510 0.385 0.000 1.309 230 N CA -0.437 52.895 53.050 0.470 0.000 0.798 230 N CB 1.526 40.268 38.487 0.425 0.000 1.463 230 N HN -0.167 nan 8.380 nan 0.000 0.518 237 R N -0.566 120.144 120.500 0.350 0.000 2.643 237 R HA 0.243 4.609 4.340 0.043 0.000 0.270 237 R C 1.282 177.740 176.300 0.264 0.000 1.061 237 R CA -0.178 56.081 56.100 0.265 0.000 1.107 237 R CB 1.678 32.092 30.300 0.190 0.000 0.999 237 R HN 0.316 nan 8.270 nan 0.000 0.460 238 V N 2.437 122.444 119.914 0.154 0.000 2.970 238 V HA -0.159 3.987 4.120 0.043 0.000 0.260 238 V C 1.190 177.357 176.094 0.121 0.000 1.100 238 V CA 1.826 64.206 62.300 0.133 0.000 1.122 238 V CB -0.273 31.606 31.823 0.093 0.000 0.721 238 V HN 0.687 nan 8.190 nan 0.000 0.483 239 E N -0.208 120.031 120.200 0.064 0.000 2.338 239 E HA -0.092 4.284 4.350 0.043 0.000 0.197 239 E C 1.671 178.251 176.600 -0.034 0.000 1.007 239 E CA 1.072 57.473 56.400 0.003 0.000 0.849 239 E CB -0.285 29.386 29.700 -0.047 0.000 0.774 239 E HN 0.762 nan 8.360 nan 0.000 0.506 240 F N 1.145 121.153 119.950 0.097 0.000 2.365 240 F HA -0.109 4.446 4.527 0.046 0.000 0.300 240 F C 2.129 177.957 175.800 0.048 0.000 1.090 240 F CA 0.619 58.661 58.000 0.070 0.000 1.408 240 F CB 0.129 39.165 39.000 0.061 0.000 1.060 240 F HN 0.005 nan 8.300 nan 0.000 0.534 241 E N 0.133 120.458 120.200 0.209 0.000 2.077 241 E HA -0.162 4.214 4.350 0.043 0.000 0.193 241 E C 2.583 179.245 176.600 0.103 0.000 0.989 241 E CA 1.269 57.749 56.400 0.134 0.000 0.800 241 E CB -0.871 28.895 29.700 0.110 0.000 0.746 241 E HN 0.462 nan 8.360 nan 0.000 0.452 242 G N 1.531 110.393 108.800 0.102 0.000 2.408 242 G HA2 -0.175 3.811 3.960 0.043 0.000 0.217 242 G HA3 -0.175 3.811 3.960 0.043 0.000 0.217 242 G C 1.604 176.549 174.900 0.075 0.000 1.150 242 G CA 0.252 45.413 45.100 0.102 0.000 0.776 242 G HN 0.100 nan 8.290 nan 0.000 0.542 243 I N 2.020 122.611 120.570 0.035 0.000 2.179 243 I HA -0.146 4.050 4.170 0.043 0.000 0.242 243 I C 3.240 179.325 176.117 -0.053 0.000 1.088 243 I CA 1.177 62.422 61.300 -0.091 0.000 1.357 243 I CB -1.367 36.589 38.000 -0.074 0.000 1.051 243 I HN 0.258 nan 8.210 nan 0.000 0.409 244 A N 0.316 123.153 122.820 0.028 0.000 1.902 244 A HA -0.236 4.110 4.320 0.043 0.000 0.217 244 A C 2.253 179.849 177.584 0.020 0.000 1.181 244 A CA 1.446 53.498 52.037 0.026 0.000 0.623 244 A CB -0.662 18.369 19.000 0.050 0.000 0.818 244 A HN 0.514 nan 8.150 nan 0.000 0.443 245 Q N -0.735 119.086 119.800 0.036 0.000 2.096 245 Q HA -0.184 4.182 4.340 0.043 0.000 0.204 245 Q C 2.442 178.464 176.000 0.036 0.000 0.982 245 Q CA 1.551 57.378 55.803 0.040 0.000 0.850 245 Q CB -0.414 28.358 28.738 0.056 0.000 0.901 245 Q HN 0.693 nan 8.270 nan 0.000 0.422 246 A N 0.939 123.780 122.820 0.035 0.000 1.972 246 A HA -0.068 4.278 4.320 0.043 0.000 0.219 246 A C 2.243 179.830 177.584 0.005 0.000 1.169 246 A CA 1.568 53.632 52.037 0.045 0.000 0.635 246 A CB -0.504 18.550 19.000 0.091 0.000 0.810 246 A HN 0.394 nan 8.150 nan 0.000 0.446 247 A N -0.283 122.516 122.820 -0.034 0.000 1.898 247 A HA -0.052 4.294 4.320 0.043 0.000 0.214 247 A C 1.737 179.327 177.584 0.010 0.000 1.183 247 A CA 1.611 53.635 52.037 -0.021 0.000 0.622 247 A CB -0.315 18.663 19.000 -0.036 0.000 0.824 247 A HN 0.411 nan 8.150 nan 0.000 0.444 248 D N -0.624 119.783 120.400 0.012 0.000 2.183 248 D HA 0.027 4.693 4.640 0.043 0.000 0.205 248 D C 0.697 177.009 176.300 0.021 0.000 0.962 248 D CA 0.852 54.862 54.000 0.017 0.000 0.849 248 D CB 0.008 40.818 40.800 0.017 0.000 0.978 248 D HN 0.343 nan 8.370 nan 0.000 0.488 249 R N 0.883 121.399 120.500 0.025 0.000 2.681 249 R HA 0.239 4.604 4.340 0.043 0.000 0.277 249 R C -2.498 173.823 176.300 0.035 0.000 1.563 249 R CA -1.133 54.984 56.100 0.027 0.000 1.673 249 R CB 1.765 32.081 30.300 0.026 0.000 1.258 249 R HN 0.068 nan 8.270 nan 0.000 0.650 250 P HA -0.042 nan 4.420 nan 0.000 0.268 250 P C -0.634 176.692 177.300 0.043 0.000 1.205 250 P CA -0.002 63.129 63.100 0.051 0.000 0.771 250 P CB 0.784 32.520 31.700 0.061 0.000 0.858 251 E N 3.911 124.136 120.200 0.043 0.000 2.266 251 E HA 0.491 4.867 4.350 0.043 0.000 0.277 251 E C -2.483 174.140 176.600 0.038 0.000 1.018 251 E CA -2.654 53.765 56.400 0.032 0.000 0.840 251 E CB -0.101 29.614 29.700 0.025 0.000 1.082 251 E HN 0.260 nan 8.360 nan 0.000 0.395 252 P HA 0.028 nan 4.420 nan 0.000 0.271 252 P C -0.750 176.582 177.300 0.055 0.000 1.216 252 P CA -0.306 62.814 63.100 0.034 0.000 0.771 252 P CB 0.836 32.533 31.700 -0.004 0.000 0.864 253 V N -0.519 119.457 119.914 0.103 0.000 3.130 253 V HA 0.919 5.064 4.120 0.043 0.000 0.310 253 V C -0.393 175.833 176.094 0.220 0.000 1.158 253 V CA -1.577 60.791 62.300 0.114 0.000 1.029 253 V CB 1.544 33.413 31.823 0.077 0.000 1.057 253 V HN 0.581 nan 8.190 nan 0.000 0.436 254 A N 0.963 123.885 122.820 0.171 0.000 2.304 254 A HA 0.757 5.103 4.320 0.043 0.000 0.271 254 A C 0.657 178.263 177.584 0.037 0.000 1.091 254 A CA -0.387 51.769 52.037 0.197 0.000 0.812 254 A CB 0.390 19.449 19.000 0.097 0.000 1.056 254 A HN 0.954 nan 8.150 nan 0.000 0.489 255 I N -0.465 120.007 120.570 -0.164 0.000 2.731 255 I HA 0.078 4.274 4.170 0.043 0.000 0.260 255 I C 0.021 175.966 176.117 -0.286 0.000 1.138 255 I CA 0.660 61.781 61.300 -0.299 0.000 1.461 255 I CB 0.028 37.681 38.000 -0.578 0.000 1.128 255 I HN 0.401 nan 8.210 nan 0.000 0.438 256 L N 0.690 121.659 121.223 -0.423 0.000 2.325 256 L HA 0.461 4.827 4.340 0.043 0.000 0.278 256 L C -0.222 176.155 176.870 -0.822 0.000 1.023 256 L CA -0.394 54.026 54.840 -0.701 0.000 0.811 256 L CB 1.764 43.154 42.059 -1.115 0.000 1.249 256 L HN 0.122 nan 8.230 nan 0.000 0.431 257 T N -1.423 112.821 114.554 -0.517 0.000 2.865 257 T HA 0.848 5.224 4.350 0.043 0.000 0.294 257 T C 0.128 174.882 174.700 0.090 0.000 1.119 257 T CA -0.081 61.945 62.100 -0.122 0.000 1.007 257 T CB 2.010 70.876 68.868 -0.003 0.000 1.225 257 T HN 1.064 nan 8.240 nan 0.000 0.515 258 G N 1.157 110.094 108.800 0.229 0.000 2.498 258 G HA2 -0.131 3.855 3.960 0.043 0.000 0.251 258 G HA3 -0.131 3.855 3.960 0.043 0.000 0.251 258 G C -0.495 174.575 174.900 0.283 0.000 1.170 258 G CA 0.241 45.422 45.100 0.135 0.000 0.944 258 G HN 1.344 nan 8.290 nan 0.000 0.567 259 H N 2.013 121.115 119.070 0.052 0.000 2.767 259 H HA 0.554 5.135 4.556 0.042 0.000 0.316 259 H C 1.955 177.360 175.328 0.128 0.000 1.059 259 H CA -0.003 56.071 56.048 0.044 0.000 1.461 259 H CB 0.666 30.428 29.762 -0.001 0.000 1.475 259 H HN 0.519 nan 8.280 nan 0.000 0.531 260 R N 3.128 123.615 120.500 -0.021 0.000 2.152 260 R HA -0.054 4.312 4.340 0.043 0.000 0.232 260 R C 1.538 177.724 176.300 -0.190 0.000 1.117 260 R CA 1.198 57.224 56.100 -0.125 0.000 0.981 260 R CB 0.156 30.283 30.300 -0.290 0.000 0.870 260 R HN 0.621 nan 8.270 nan 0.000 0.451 261 A N 0.040 122.493 122.820 -0.613 0.000 2.251 261 A HA 0.316 4.662 4.320 0.043 0.000 0.209 261 A C 0.847 178.288 177.584 -0.239 0.000 1.187 261 A CA 0.785 52.545 52.037 -0.462 0.000 0.823 261 A CB 0.440 19.095 19.000 -0.574 0.000 0.846 261 A HN 0.231 nan 8.150 nan 0.000 0.486 262 A N 0.122 122.852 122.820 -0.150 0.000 3.330 262 A HA 0.559 4.904 4.320 0.043 0.000 0.256 262 A C -3.168 174.469 177.584 0.088 0.000 1.185 262 A CA -0.855 51.210 52.037 0.046 0.000 0.940 262 A CB 0.148 19.221 19.000 0.123 0.000 1.397 262 A HN 0.127 nan 8.150 nan 0.000 0.678 263 P HA 0.296 nan 4.420 nan 0.000 0.274 263 P C -0.249 177.119 177.300 0.113 0.000 1.231 263 P CA 0.260 63.414 63.100 0.091 0.000 0.790 263 P CB 0.339 32.067 31.700 0.047 0.000 0.951 264 H N 0.139 119.197 119.070 -0.020 0.000 2.505 264 H HA 0.454 5.032 4.556 0.037 0.000 0.351 264 H C -0.474 174.780 175.328 -0.124 0.000 1.151 264 H CA -0.800 55.215 56.048 -0.055 0.000 1.339 264 H CB 0.938 30.679 29.762 -0.035 0.000 1.483 264 H HN 0.249 nan 8.280 nan 0.000 0.558 265 L N 2.221 123.452 121.223 0.012 0.000 2.385 265 L HA 0.386 4.752 4.340 0.043 0.000 0.273 265 L C -0.873 175.965 176.870 -0.054 0.000 0.990 265 L CA -0.497 54.305 54.840 -0.064 0.000 0.821 265 L CB 1.508 43.523 42.059 -0.074 0.000 1.279 265 L HN 0.612 nan 8.230 nan 0.000 0.412 266 R N 4.774 125.236 120.500 -0.062 0.000 2.575 266 R HA 0.756 5.122 4.340 0.043 0.000 0.292 266 R C -2.331 173.960 176.300 -0.014 0.000 1.246 266 R CA -0.336 55.745 56.100 -0.030 0.000 0.973 266 R CB 1.512 31.788 30.300 -0.039 0.000 1.187 266 R HN 0.599 nan 8.270 nan 0.000 0.478 267 V N 2.829 122.775 119.914 0.054 0.000 3.167 267 V HA 0.426 4.572 4.120 0.043 0.000 0.293 267 V C -2.079 174.129 176.094 0.190 0.000 1.379 267 V CA -0.672 61.693 62.300 0.109 0.000 1.019 267 V CB 2.389 34.293 31.823 0.136 0.000 1.115 267 V HN 0.799 nan 8.190 nan 0.000 0.442 268 D N 2.720 123.219 120.400 0.165 0.000 2.686 268 D HA 0.433 5.098 4.640 0.043 0.000 0.249 268 D C 0.862 177.132 176.300 -0.050 0.000 1.260 268 D CA 0.345 54.426 54.000 0.135 0.000 0.910 268 D CB 2.239 43.122 40.800 0.139 0.000 1.323 268 D HN 0.771 nan 8.370 nan 0.000 0.561 269 G N 2.962 111.486 108.800 -0.459 0.000 2.448 269 G HA2 -0.234 3.752 3.960 0.043 0.000 0.219 269 G HA3 -0.234 3.752 3.960 0.043 0.000 0.219 269 G C 1.000 175.606 174.900 -0.491 0.000 1.127 269 G CA 0.572 45.046 45.100 -1.042 0.000 0.766 269 G HN 0.512 nan 8.290 nan 0.000 0.552 270 D N -0.260 119.978 120.400 -0.269 0.000 2.162 270 D HA 0.038 4.704 4.640 0.043 0.000 0.205 270 D C 1.656 177.812 176.300 -0.241 0.000 0.964 270 D CA 0.567 54.411 54.000 -0.261 0.000 0.847 270 D CB -0.012 40.621 40.800 -0.279 0.000 0.988 270 D HN 0.408 nan 8.370 nan 0.000 0.480 271 F N 0.616 120.490 119.950 -0.127 0.000 2.720 271 F HA 0.168 4.722 4.527 0.046 0.000 0.301 271 F C 1.164 176.947 175.800 -0.029 0.000 1.103 271 F CA -0.125 57.831 58.000 -0.074 0.000 1.291 271 F CB 0.611 39.566 39.000 -0.076 0.000 1.086 271 F HN -0.362 nan 8.300 nan 0.000 0.592 272 S N 0.651 116.427 115.700 0.126 0.000 2.584 272 S HA 0.720 5.216 4.470 0.043 0.000 0.273 272 S C 0.024 174.686 174.600 0.103 0.000 1.311 272 S CA -0.397 57.876 58.200 0.121 0.000 1.034 272 S CB 1.145 64.407 63.200 0.104 0.000 0.939 272 S HN 0.204 nan 8.310 nan 0.000 0.513 273 A N 3.252 126.159 122.820 0.144 0.000 2.587 273 A HA 0.848 5.194 4.320 0.043 0.000 0.293 273 A C -3.032 174.666 177.584 0.191 0.000 1.087 273 A CA -1.735 50.379 52.037 0.128 0.000 0.692 273 A CB 1.179 20.223 19.000 0.073 0.000 1.291 273 A HN 0.528 nan 8.150 nan 0.000 0.407 274 P HA 0.423 nan 4.420 nan 0.000 0.274 274 P C 0.170 177.458 177.300 -0.019 0.000 1.237 274 P CA 0.179 63.313 63.100 0.057 0.000 0.793 274 P CB 0.836 32.551 31.700 0.025 0.000 0.977 275 A N 2.097 124.843 122.820 -0.123 0.000 2.547 275 A HA 0.004 4.350 4.320 0.043 0.000 0.233 275 A C 0.627 178.176 177.584 -0.057 0.000 1.067 275 A CA -0.216 51.769 52.037 -0.088 0.000 0.763 275 A CB -0.688 18.230 19.000 -0.136 0.000 1.007 275 A HN 0.672 nan 8.150 nan 0.000 0.506 276 E N 1.170 121.350 120.200 -0.033 0.000 2.585 276 E HA 0.309 4.685 4.350 0.043 0.000 0.252 276 E C 0.920 177.504 176.600 -0.026 0.000 0.981 276 E CA 0.180 56.567 56.400 -0.021 0.000 0.943 276 E CB -0.351 29.341 29.700 -0.013 0.000 0.923 276 E HN 1.810 nan 8.360 nan 0.000 0.486 277 G N 3.391 112.179 108.800 -0.020 0.000 2.175 277 G HA2 -0.326 3.660 3.960 0.043 0.000 0.265 277 G HA3 -0.326 3.660 3.960 0.043 0.000 0.265 277 G C -0.056 174.829 174.900 -0.025 0.000 0.979 277 G CA 0.361 45.450 45.100 -0.018 0.000 0.663 277 G HN 0.760 nan 8.290 nan 0.000 0.533 278 D N 0.674 121.049 120.400 -0.042 0.000 2.453 278 D HA 0.336 5.002 4.640 0.043 0.000 0.223 278 D C 1.438 177.714 176.300 -0.039 0.000 1.183 278 D CA -0.243 53.721 54.000 -0.058 0.000 0.933 278 D CB 0.118 40.850 40.800 -0.114 0.000 1.038 278 D HN 0.547 nan 8.370 nan 0.000 0.513 279 E N 1.978 122.168 120.200 -0.017 0.000 2.208 279 E HA -0.136 4.240 4.350 0.043 0.000 0.193 279 E C 1.339 177.948 176.600 0.015 0.000 0.988 279 E CA 0.404 56.806 56.400 0.003 0.000 0.828 279 E CB 0.412 30.116 29.700 0.007 0.000 0.763 279 E HN 0.599 nan 8.360 nan 0.000 0.478 280 E N 0.912 121.116 120.200 0.006 0.000 2.072 280 E HA -0.171 4.205 4.350 0.043 0.000 0.191 280 E C 2.066 178.694 176.600 0.046 0.000 0.985 280 E CA 0.900 57.315 56.400 0.025 0.000 0.801 280 E CB -0.024 29.686 29.700 0.016 0.000 0.750 280 E HN 0.198 nan 8.360 nan 0.000 0.452 281 A N 1.319 124.130 122.820 -0.015 0.000 1.908 281 A HA -0.169 4.177 4.320 0.043 0.000 0.218 281 A C 2.407 180.089 177.584 0.163 0.000 1.181 281 A CA 1.979 53.997 52.037 -0.032 0.000 0.627 281 A CB -0.872 17.862 19.000 -0.443 0.000 0.818 281 A HN 0.424 nan 8.150 nan 0.000 0.445 282 A N -0.191 122.679 122.820 0.084 0.000 1.902 282 A HA 0.137 4.483 4.320 0.043 0.000 0.217 282 A C 2.527 180.187 177.584 0.127 0.000 1.181 282 A CA 2.214 54.320 52.037 0.115 0.000 0.623 282 A CB -1.071 17.966 19.000 0.060 0.000 0.818 282 A HN 1.112 nan 8.150 nan 0.000 0.443 283 A N -0.158 122.723 122.820 0.100 0.000 1.902 283 A HA 0.133 4.479 4.320 0.043 0.000 0.217 283 A C 2.512 180.165 177.584 0.114 0.000 1.181 283 A CA 2.207 54.298 52.037 0.091 0.000 0.623 283 A CB -1.029 18.013 19.000 0.070 0.000 0.818 283 A HN 1.079 nan 8.150 nan 0.000 0.443 284 A N -0.576 122.338 122.820 0.156 0.000 1.902 284 A HA -0.022 4.324 4.320 0.043 0.000 0.217 284 A C 2.133 179.803 177.584 0.142 0.000 1.181 284 A CA 1.741 53.877 52.037 0.165 0.000 0.623 284 A CB -0.604 18.541 19.000 0.242 0.000 0.818 284 A HN 0.731 nan 8.150 nan 0.000 0.443 285 L N 0.170 121.516 121.223 0.206 0.000 2.056 285 L HA 0.016 4.382 4.340 0.043 0.000 0.207 285 L C 2.347 179.291 176.870 0.123 0.000 1.078 285 L CA 2.303 57.226 54.840 0.139 0.000 0.749 285 L CB -1.139 41.058 42.059 0.229 0.000 0.901 285 L HN 0.285 nan 8.230 nan 0.000 0.433 286 G N -1.740 107.132 108.800 0.120 0.000 2.418 286 G HA2 -0.257 3.729 3.960 0.043 0.000 0.217 286 G HA3 -0.257 3.729 3.960 0.043 0.000 0.217 286 G C 1.445 176.401 174.900 0.093 0.000 1.158 286 G CA 1.210 46.370 45.100 0.100 0.000 0.771 286 G HN 0.429 nan 8.290 nan 0.000 0.545 287 T N 1.018 115.621 114.554 0.082 0.000 2.708 287 T HA -0.116 4.260 4.350 0.043 0.000 0.266 287 T C 2.262 176.996 174.700 0.056 0.000 1.037 287 T CA 1.175 63.313 62.100 0.065 0.000 1.146 287 T CB -0.272 68.632 68.868 0.059 0.000 0.865 287 T HN 0.120 nan 8.240 nan 0.000 0.435 288 L N 1.314 122.568 121.223 0.052 0.000 2.013 288 L HA -0.091 4.275 4.340 0.043 0.000 0.212 288 L C 2.501 179.407 176.870 0.059 0.000 1.073 288 L CA 1.764 56.617 54.840 0.022 0.000 0.753 288 L CB -0.442 41.612 42.059 -0.007 0.000 0.890 288 L HN 0.100 nan 8.230 nan 0.000 0.432 289 R N -0.547 120.060 120.500 0.178 0.000 2.083 289 R HA -0.180 4.186 4.340 0.043 0.000 0.237 289 R C 2.308 178.750 176.300 0.236 0.000 1.137 289 R CA 1.889 58.200 56.100 0.352 0.000 0.951 289 R CB -0.337 30.143 30.300 0.299 0.000 0.851 289 R HN 0.413 nan 8.270 nan 0.000 0.434 290 K N 0.481 120.964 120.400 0.137 0.000 2.057 290 K HA -0.109 4.237 4.320 0.043 0.000 0.207 290 K C 2.160 178.793 176.600 0.054 0.000 1.049 290 K CA 1.128 57.474 56.287 0.098 0.000 0.931 290 K CB -0.113 32.431 32.500 0.073 0.000 0.714 290 K HN 0.177 nan 8.250 nan 0.000 0.440 291 L N 0.652 121.886 121.223 0.019 0.000 2.109 291 L HA -0.123 4.243 4.340 0.043 0.000 0.207 291 L C 2.327 179.147 176.870 -0.082 0.000 1.086 291 L CA 0.893 55.721 54.840 -0.019 0.000 0.760 291 L CB -0.294 41.752 42.059 -0.022 0.000 0.910 291 L HN 0.154 nan 8.230 nan 0.000 0.437 292 I N -0.300 120.158 120.570 -0.186 0.000 2.252 292 I HA -0.261 3.935 4.170 0.043 0.000 0.245 292 I C 2.066 178.000 176.117 -0.305 0.000 1.102 292 I CA 1.011 62.055 61.300 -0.426 0.000 1.385 292 I CB -0.355 37.028 38.000 -1.029 0.000 1.064 292 I HN 0.235 nan 8.210 nan 0.000 0.414 293 D N 1.299 121.672 120.400 -0.046 0.000 2.133 293 D HA -0.186 4.480 4.640 0.043 0.000 0.195 293 D C 2.184 178.518 176.300 0.058 0.000 0.997 293 D CA 1.696 55.770 54.000 0.125 0.000 0.840 293 D CB -0.133 40.797 40.800 0.216 0.000 0.947 293 D HN 0.352 nan 8.370 nan 0.000 0.452 294 A N 0.204 123.045 122.820 0.034 0.000 2.066 294 A HA -0.055 4.290 4.320 0.043 0.000 0.218 294 A C 2.071 179.680 177.584 0.041 0.000 1.157 294 A CA 1.641 53.702 52.037 0.040 0.000 0.670 294 A CB -0.116 18.904 19.000 0.034 0.000 0.804 294 A HN 0.285 nan 8.150 nan 0.000 0.453 295 S N -1.570 114.141 115.700 0.017 0.000 2.559 295 S HA 0.320 4.816 4.470 0.043 0.000 0.226 295 S C 0.277 174.943 174.600 0.110 0.000 1.000 295 S CA -0.441 57.796 58.200 0.060 0.000 0.948 295 S CB -0.496 62.729 63.200 0.041 0.000 0.870 295 S HN 0.248 nan 8.310 nan 0.000 0.497 296 L N 3.601 124.840 121.223 0.026 0.000 2.525 296 L HA 0.269 4.635 4.340 0.043 0.000 0.278 296 L C -0.357 176.590 176.870 0.128 0.000 1.218 296 L CA 0.252 55.089 54.840 -0.006 0.000 0.878 296 L CB -0.201 41.848 42.059 -0.018 0.000 1.127 296 L HN 0.494 nan 8.230 nan 0.000 0.492 297 Y N 1.323 121.677 120.300 0.090 0.000 2.665 297 Y HA 0.756 5.331 4.550 0.041 0.000 0.336 297 Y C -0.768 175.212 175.900 0.133 0.000 1.085 297 Y CA -1.322 56.854 58.100 0.126 0.000 1.096 297 Y CB 0.956 39.519 38.460 0.171 0.000 1.301 297 Y HN 0.560 nan 8.280 nan 0.000 0.493 298 E N 1.255 121.657 120.200 0.336 0.000 2.191 298 E HA 0.519 4.895 4.350 0.043 0.000 0.274 298 E C -1.905 174.835 176.600 0.234 0.000 0.948 298 E CA -1.095 55.413 56.400 0.180 0.000 0.802 298 E CB 2.648 32.436 29.700 0.147 0.000 1.137 298 E HN 0.582 nan 8.360 nan 0.000 0.397 299 L N 3.082 124.314 121.223 0.014 0.000 2.404 299 L HA 0.338 4.704 4.340 0.043 0.000 0.272 299 L C -1.548 175.237 176.870 -0.141 0.000 0.980 299 L CA -0.752 53.977 54.840 -0.185 0.000 0.836 299 L CB 1.728 43.521 42.059 -0.443 0.000 1.238 299 L HN 0.281 nan 8.230 nan 0.000 0.408 300 V N 6.598 126.454 119.914 -0.097 0.000 2.364 300 V HA 0.333 4.478 4.120 0.043 0.000 0.272 300 V C 0.237 176.266 176.094 -0.109 0.000 1.036 300 V CA -0.404 61.849 62.300 -0.079 0.000 0.880 300 V CB 1.185 32.991 31.823 -0.029 0.000 0.991 300 V HN 0.593 nan 8.190 nan 0.000 0.460 301 L N 4.579 125.729 121.223 -0.122 0.000 2.302 301 L HA 0.364 4.730 4.340 0.043 0.000 0.285 301 L C 0.368 177.184 176.870 -0.091 0.000 1.090 301 L CA -0.281 54.486 54.840 -0.122 0.000 0.866 301 L CB 0.423 42.396 42.059 -0.142 0.000 1.244 301 L HN 0.575 nan 8.230 nan 0.000 0.435 302 D N 2.199 122.558 120.400 -0.069 0.000 2.360 302 D HA -0.036 4.630 4.640 0.043 0.000 0.242 302 D C 0.183 176.452 176.300 -0.052 0.000 1.184 302 D CA -0.157 53.812 54.000 -0.051 0.000 0.930 302 D CB 0.782 41.563 40.800 -0.031 0.000 1.161 302 D HN 0.431 nan 8.370 nan 0.000 0.447 303 Q N 0.307 120.081 119.800 -0.042 0.000 2.308 303 Q HA 0.175 4.541 4.340 0.043 0.000 0.313 303 Q C 0.796 176.773 176.000 -0.038 0.000 1.075 303 Q CA 1.058 56.835 55.803 -0.042 0.000 0.995 303 Q CB -0.216 28.506 28.738 -0.027 0.000 1.107 303 Q HN 0.720 nan 8.270 nan 0.000 0.380 304 G N 3.437 112.208 108.800 -0.048 0.000 2.195 304 G HA2 -0.208 3.778 3.960 0.043 0.000 0.246 304 G HA3 -0.208 3.778 3.960 0.043 0.000 0.246 304 G C -0.505 174.385 174.900 -0.018 0.000 0.984 304 G CA 0.061 45.145 45.100 -0.027 0.000 0.633 304 G HN 0.700 nan 8.290 nan 0.000 0.525 305 D N 0.269 120.643 120.400 -0.044 0.000 2.302 305 D HA 0.547 5.212 4.640 0.043 0.000 0.248 305 D C 0.340 176.588 176.300 -0.086 0.000 1.094 305 D CA 0.070 54.037 54.000 -0.055 0.000 0.897 305 D CB 1.938 42.692 40.800 -0.076 0.000 1.200 305 D HN 0.203 nan 8.370 nan 0.000 0.429 306 V N 0.931 120.787 119.914 -0.096 0.000 2.604 306 V HA 0.737 4.883 4.120 0.043 0.000 0.305 306 V C -0.115 175.813 176.094 -0.277 0.000 1.043 306 V CA -0.851 61.333 62.300 -0.194 0.000 0.888 306 V CB 1.685 33.446 31.823 -0.104 0.000 0.995 306 V HN 0.687 nan 8.190 nan 0.000 0.429 307 A N 4.040 126.608 122.820 -0.420 0.000 2.371 307 A HA 0.917 5.262 4.320 0.043 0.000 0.311 307 A C -1.324 175.892 177.584 -0.613 0.000 1.068 307 A CA -0.376 51.441 52.037 -0.366 0.000 0.744 307 A CB 1.007 19.845 19.000 -0.270 0.000 1.239 307 A HN 0.626 nan 8.150 nan 0.000 0.435 308 F N 2.432 122.370 119.950 -0.021 0.000 2.325 308 F HA 0.430 4.991 4.527 0.057 0.000 0.369 308 F C 0.148 175.999 175.800 0.085 0.000 1.095 308 F CA -0.383 57.622 58.000 0.009 0.000 1.082 308 F CB 1.176 40.135 39.000 -0.069 0.000 1.289 308 F HN 0.358 nan 8.300 nan 0.000 0.462 309 I N 2.855 123.511 120.570 0.144 0.000 2.441 309 I HA 0.064 4.259 4.170 0.043 0.000 0.287 309 I C 0.380 176.604 176.117 0.178 0.000 1.049 309 I CA -0.265 61.093 61.300 0.096 0.000 1.381 309 I CB 0.608 38.545 38.000 -0.105 0.000 1.409 309 I HN 0.439 nan 8.210 nan 0.000 0.523 310 D N 5.859 126.349 120.400 0.150 0.000 2.359 310 D HA -0.034 4.631 4.640 0.043 0.000 0.250 310 D C 0.699 176.925 176.300 -0.124 0.000 1.264 310 D CA 0.168 54.140 54.000 -0.047 0.000 0.911 310 D CB 0.322 41.132 40.800 0.015 0.000 1.056 310 D HN 0.419 nan 8.370 nan 0.000 0.499 311 N N 3.068 121.658 118.700 -0.183 0.000 2.521 311 N HA -0.024 4.742 4.740 0.043 0.000 0.188 311 N C 1.291 176.711 175.510 -0.150 0.000 1.146 311 N CA 0.569 53.559 53.050 -0.100 0.000 0.893 311 N CB 0.247 38.711 38.487 -0.038 0.000 0.975 311 N HN 0.356 nan 8.380 nan 0.000 0.451 312 R N -0.805 119.526 120.500 -0.282 0.000 2.156 312 R HA 0.229 4.595 4.340 0.043 0.000 0.207 312 R C 1.591 177.730 176.300 -0.268 0.000 1.040 312 R CA 0.497 56.361 56.100 -0.393 0.000 1.013 312 R CB 0.171 29.950 30.300 -0.869 0.000 0.931 312 R HN 0.161 nan 8.270 nan 0.000 0.465 313 R N 0.144 120.534 120.500 -0.184 0.000 2.223 313 R HA 0.258 4.624 4.340 0.043 0.000 0.198 313 R C 0.180 176.401 176.300 -0.133 0.000 0.984 313 R CA 0.451 56.517 56.100 -0.055 0.000 1.018 313 R CB 0.783 31.119 30.300 0.060 0.000 0.945 313 R HN 0.016 nan 8.270 nan 0.000 0.479 314 A N 0.728 123.462 122.820 -0.144 0.000 2.475 314 A HA 0.523 4.869 4.320 0.043 0.000 0.301 314 A C -0.405 177.123 177.584 -0.092 0.000 1.059 314 A CA -0.787 51.129 52.037 -0.203 0.000 0.710 314 A CB 1.439 20.320 19.000 -0.198 0.000 1.288 314 A HN -0.003 nan 8.150 nan 0.000 0.408 315 V N 0.645 120.490 119.914 -0.114 0.000 2.863 315 V HA 0.865 5.011 4.120 0.043 0.000 0.307 315 V C -0.076 176.001 176.094 -0.029 0.000 1.061 315 V CA -0.323 61.955 62.300 -0.037 0.000 1.024 315 V CB 1.290 33.120 31.823 0.011 0.000 1.049 315 V HN 1.266 nan 8.190 nan 0.000 0.471 316 H N 0.979 119.954 119.070 -0.158 0.000 2.985 316 H HA 0.902 5.485 4.556 0.044 0.000 0.360 316 H C -0.382 174.815 175.328 -0.219 0.000 1.221 316 H CA -0.253 55.688 56.048 -0.180 0.000 1.121 316 H CB 1.757 31.413 29.762 -0.176 0.000 1.854 316 H HN 1.102 nan 8.280 nan 0.000 0.551 317 G N 0.134 108.850 108.800 -0.140 0.000 2.753 317 G HA2 0.476 4.461 3.960 0.043 0.000 0.303 317 G HA3 0.476 4.461 3.960 0.043 0.000 0.303 317 G C -1.467 173.464 174.900 0.051 0.000 1.242 317 G CA -1.036 44.011 45.100 -0.087 0.000 0.810 317 G HN 0.699 nan 8.290 nan 0.000 0.515 318 R N 0.322 120.868 120.500 0.077 0.000 2.535 318 R HA 0.324 4.690 4.340 0.043 0.000 0.274 318 R C -0.733 175.636 176.300 0.115 0.000 1.090 318 R CA -0.774 55.383 56.100 0.094 0.000 0.930 318 R CB 1.531 31.906 30.300 0.124 0.000 1.223 318 R HN 0.487 nan 8.270 nan 0.000 0.441 319 R N 1.343 121.907 120.500 0.106 0.000 2.734 319 R HA 0.144 4.510 4.340 0.043 0.000 0.266 319 R C 0.008 176.425 176.300 0.194 0.000 1.044 319 R CA 0.285 56.459 56.100 0.123 0.000 1.128 319 R CB 0.241 30.601 30.300 0.099 0.000 1.010 319 R HN 0.697 nan 8.270 nan 0.000 0.461 320 A N 2.883 125.789 122.820 0.143 0.000 2.531 320 A HA 0.342 4.688 4.320 0.043 0.000 0.236 320 A C -0.097 177.621 177.584 0.224 0.000 1.062 320 A CA 0.270 52.378 52.037 0.118 0.000 0.760 320 A CB -0.300 18.729 19.000 0.049 0.000 0.995 320 A HN 0.598 nan 8.150 nan 0.000 0.501 321 F N -0.862 119.071 119.950 -0.029 0.000 2.668 321 F HA 0.549 5.101 4.527 0.043 0.000 0.309 321 F C -0.639 175.122 175.800 -0.066 0.000 1.117 321 F CA -1.223 56.754 58.000 -0.038 0.000 0.951 321 F CB 1.358 40.336 39.000 -0.037 0.000 1.323 321 F HN 0.380 nan 8.300 nan 0.000 0.451 322 Q N 3.935 123.755 119.800 0.033 0.000 2.314 322 Q HA 0.342 4.708 4.340 0.043 0.000 0.257 322 Q C -2.422 173.524 176.000 -0.090 0.000 0.975 322 Q CA -1.778 53.966 55.803 -0.099 0.000 0.933 322 Q CB 1.395 30.121 28.738 -0.021 0.000 1.195 322 Q HN 0.428 nan 8.270 nan 0.000 0.426 323 P HA 0.170 nan 4.420 nan 0.000 0.274 323 P C -0.036 177.011 177.300 -0.422 0.000 1.237 323 P CA -0.143 62.693 63.100 -0.440 0.000 0.793 323 P CB 1.356 32.468 31.700 -0.980 0.000 0.977 324 R N 0.570 120.861 120.500 -0.348 0.000 2.074 324 R HA 0.054 4.420 4.340 0.043 0.000 0.218 324 R C 0.195 176.425 176.300 -0.116 0.000 1.137 324 R CA 0.445 56.444 56.100 -0.167 0.000 0.998 324 R CB -0.556 29.716 30.300 -0.046 0.000 0.895 324 R HN 0.368 nan 8.270 nan 0.000 0.442 325 Y N 1.234 121.549 120.300 0.026 0.000 3.825 325 Y HA -0.199 4.376 4.550 0.043 0.000 0.221 325 Y C 0.193 176.093 175.900 0.000 0.000 1.195 325 Y CA 0.658 58.760 58.100 0.003 0.000 1.699 325 Y CB -2.482 35.973 38.460 -0.008 0.000 1.531 325 Y HN 0.431 nan 8.280 nan 0.000 0.640 326 D N -1.560 118.906 120.400 0.110 0.000 2.440 326 D HA 0.416 5.081 4.640 0.043 0.000 0.216 326 D C 1.745 178.075 176.300 0.051 0.000 1.150 326 D CA 0.555 54.597 54.000 0.070 0.000 0.832 326 D CB 0.245 41.074 40.800 0.048 0.000 0.992 326 D HN 0.558 nan 8.370 nan 0.000 0.502 327 G N 1.119 109.950 108.800 0.052 0.000 2.194 327 G HA2 -0.253 3.733 3.960 0.043 0.000 0.236 327 G HA3 -0.253 3.733 3.960 0.043 0.000 0.236 327 G C 0.876 175.800 174.900 0.041 0.000 0.987 327 G CA -0.242 44.877 45.100 0.031 0.000 0.635 327 G HN 0.284 nan 8.290 nan 0.000 0.520 328 R N 1.019 121.547 120.500 0.048 0.000 2.662 328 R HA 0.232 4.598 4.340 0.043 0.000 0.396 328 R C -0.175 176.160 176.300 0.059 0.000 1.096 328 R CA -0.502 55.634 56.100 0.060 0.000 1.081 328 R CB 0.031 30.360 30.300 0.049 0.000 1.382 328 R HN 0.413 nan 8.270 nan 0.000 0.580 329 D N 1.737 122.170 120.400 0.054 0.000 2.423 329 D HA -0.039 4.627 4.640 0.043 0.000 0.238 329 D C 0.558 176.913 176.300 0.092 0.000 1.142 329 D CA 0.213 54.248 54.000 0.060 0.000 0.884 329 D CB 1.154 41.993 40.800 0.066 0.000 1.199 329 D HN -0.095 nan 8.370 nan 0.000 0.438 330 R N 1.248 121.767 120.500 0.031 0.000 2.500 330 R HA -0.080 4.286 4.340 0.043 0.000 0.281 330 R C -1.047 175.362 176.300 0.182 0.000 0.953 330 R CA 0.442 56.549 56.100 0.011 0.000 1.108 330 R CB 0.310 30.467 30.300 -0.238 0.000 0.901 330 R HN 0.406 nan 8.270 nan 0.000 0.410 331 W N 6.419 127.697 121.300 -0.037 0.000 3.326 331 W HA 0.365 5.052 4.660 0.044 0.000 0.333 331 W C -2.326 174.181 176.519 -0.020 0.000 1.108 331 W CA -1.033 56.310 57.345 -0.003 0.000 1.245 331 W CB 0.623 30.093 29.460 0.015 0.000 1.331 331 W HN 0.431 nan 8.180 nan 0.000 0.464 332 L N 5.647 126.982 121.223 0.186 0.000 2.354 332 L HA 0.577 4.943 4.340 0.043 0.000 0.264 332 L C 0.316 177.142 176.870 -0.073 0.000 1.008 332 L CA -0.952 53.852 54.840 -0.061 0.000 0.819 332 L CB 1.506 43.547 42.059 -0.030 0.000 1.339 332 L HN 0.080 nan 8.230 nan 0.000 0.420 333 K N 1.839 122.129 120.400 -0.182 0.000 2.118 333 K HA 0.622 4.968 4.320 0.043 0.000 0.267 333 K C -0.748 175.803 176.600 -0.083 0.000 0.991 333 K CA -0.590 55.632 56.287 -0.109 0.000 0.916 333 K CB 2.015 34.422 32.500 -0.155 0.000 1.041 333 K HN 0.538 nan 8.250 nan 0.000 0.455 334 R N 1.507 121.974 120.500 -0.054 0.000 2.698 334 R HA 0.606 4.972 4.340 0.043 0.000 0.275 334 R C -1.471 174.793 176.300 -0.059 0.000 1.001 334 R CA -0.648 55.415 56.100 -0.062 0.000 0.896 334 R CB 1.507 31.783 30.300 -0.039 0.000 1.218 334 R HN 0.722 nan 8.270 nan 0.000 0.462 335 I N 2.322 122.858 120.570 -0.057 0.000 2.775 335 I HA 0.351 4.547 4.170 0.043 0.000 0.295 335 I C -1.532 174.534 176.117 -0.084 0.000 1.287 335 I CA -0.884 60.373 61.300 -0.071 0.000 1.029 335 I CB 2.403 40.386 38.000 -0.029 0.000 1.282 335 I HN 0.655 nan 8.210 nan 0.000 0.426 336 N N 7.365 125.919 118.700 -0.244 0.000 2.479 336 N HA 0.596 5.362 4.740 0.043 0.000 0.285 336 N C -1.164 174.152 175.510 -0.323 0.000 1.075 336 N CA -0.035 52.789 53.050 -0.376 0.000 0.967 336 N CB 1.837 39.788 38.487 -0.892 0.000 1.137 336 N HN 0.406 nan 8.380 nan 0.000 0.472 337 I N 0.269 120.854 120.570 0.025 0.000 2.533 337 I HA 0.208 4.404 4.170 0.043 0.000 0.290 337 I C 0.222 176.566 176.117 0.378 0.000 1.056 337 I CA -0.606 60.816 61.300 0.203 0.000 1.057 337 I CB 2.338 40.455 38.000 0.196 0.000 1.240 337 I HN 0.225 nan 8.210 nan 0.000 0.423 338 T N 4.056 118.833 114.554 0.371 0.000 2.856 338 T HA 0.364 4.740 4.350 0.043 0.000 0.283 338 T C 1.000 175.776 174.700 0.127 0.000 1.008 338 T CA -0.577 61.651 62.100 0.213 0.000 0.997 338 T CB 1.244 70.137 68.868 0.042 0.000 0.992 338 T HN 0.491 nan 8.240 nan 0.000 0.454 339 R N 2.088 122.651 120.500 0.104 0.000 2.237 339 R HA 0.088 4.454 4.340 0.043 0.000 0.219 339 R C -0.147 176.174 176.300 0.035 0.000 1.080 339 R CA 0.596 56.742 56.100 0.077 0.000 0.995 339 R CB -0.230 30.119 30.300 0.082 0.000 0.875 339 R HN 0.625 nan 8.270 nan 0.000 0.462 340 D N -0.604 119.803 120.400 0.012 0.000 2.365 340 D HA 0.035 4.701 4.640 0.043 0.000 0.235 340 D C 0.440 176.702 176.300 -0.063 0.000 1.368 340 D CA -0.324 53.671 54.000 -0.008 0.000 1.001 340 D CB 0.689 41.508 40.800 0.032 0.000 1.364 340 D HN -0.207 nan 8.370 nan 0.000 0.577 341 L N 3.671 124.809 121.223 -0.142 0.000 2.129 341 L HA -0.101 4.265 4.340 0.043 0.000 0.212 341 L C 1.493 178.369 176.870 0.011 0.000 1.087 341 L CA 2.095 56.849 54.840 -0.143 0.000 0.757 341 L CB -0.491 41.422 42.059 -0.244 0.000 0.896 341 L HN 0.563 nan 8.230 nan 0.000 0.434 342 H N -1.652 117.513 119.070 0.158 0.000 2.521 342 H HA 0.018 4.597 4.556 0.039 0.000 0.286 342 H C 2.027 177.271 175.328 -0.140 0.000 1.034 342 H CA 0.557 56.608 56.048 0.004 0.000 1.278 342 H CB 0.042 29.794 29.762 -0.016 0.000 1.386 342 H HN 0.280 nan 8.280 nan 0.000 0.567 343 R N 0.304 120.807 120.500 0.005 0.000 2.189 343 R HA -0.045 4.321 4.340 0.043 0.000 0.223 343 R C 1.412 177.676 176.300 -0.060 0.000 1.092 343 R CA 1.331 57.427 56.100 -0.006 0.000 0.989 343 R CB 0.126 30.444 30.300 0.030 0.000 0.876 343 R HN 0.315 nan 8.270 nan 0.000 0.457 344 S N 0.407 115.977 115.700 -0.217 0.000 2.575 344 S HA 0.066 4.562 4.470 0.043 0.000 0.237 344 S C 1.510 175.644 174.600 -0.776 0.000 0.975 344 S CA -0.653 57.178 58.200 -0.614 0.000 0.960 344 S CB 0.151 63.036 63.200 -0.525 0.000 0.822 344 S HN 0.303 nan 8.310 nan 0.000 0.472 345 R N 2.013 121.937 120.500 -0.959 0.000 2.193 345 R HA -0.007 4.359 4.340 0.043 0.000 0.229 345 R C 1.876 177.649 176.300 -0.878 0.000 1.110 345 R CA 1.391 56.430 56.100 -1.769 0.000 0.988 345 R CB -0.535 28.783 30.300 -1.637 0.000 0.871 345 R HN 0.455 nan 8.270 nan 0.000 0.458 346 K N 1.036 121.106 120.400 -0.549 0.000 2.152 346 K HA -0.082 4.264 4.320 0.043 0.000 0.206 346 K C 1.627 178.081 176.600 -0.244 0.000 1.048 346 K CA 1.552 57.661 56.287 -0.296 0.000 0.933 346 K CB -0.066 32.353 32.500 -0.135 0.000 0.721 346 K HN 0.328 nan 8.250 nan 0.000 0.447 347 A N -0.296 122.279 122.820 -0.409 0.000 2.348 347 A HA 0.099 4.444 4.320 0.043 0.000 0.224 347 A C -0.696 176.873 177.584 -0.025 0.000 1.227 347 A CA -0.570 51.323 52.037 -0.241 0.000 0.885 347 A CB -0.133 18.568 19.000 -0.498 0.000 0.933 347 A HN 0.305 nan 8.150 nan 0.000 0.506 348 W N 0.929 122.078 121.300 -0.252 0.000 2.774 348 W HA 0.383 5.055 4.660 0.021 0.000 0.353 348 W C 0.581 177.035 176.519 -0.109 0.000 1.373 348 W CA -0.597 56.639 57.345 -0.182 0.000 1.432 348 W CB -0.721 28.649 29.460 -0.149 0.000 1.545 348 W HN 0.362 nan 8.180 nan 0.000 0.531 349 A N 3.616 126.487 122.820 0.086 0.000 2.807 349 A HA 0.539 4.885 4.320 0.043 0.000 0.307 349 A C 1.440 179.047 177.584 0.037 0.000 1.532 349 A CA 0.394 52.464 52.037 0.055 0.000 1.215 349 A CB -0.555 18.468 19.000 0.039 0.000 1.127 349 A HN 1.291 nan 8.150 nan 0.000 0.543 350 G N 1.992 110.826 108.800 0.056 0.000 2.562 350 G HA2 -0.325 3.661 3.960 0.043 0.000 0.241 350 G HA3 -0.325 3.661 3.960 0.043 0.000 0.241 350 G C 0.070 174.978 174.900 0.013 0.000 1.120 350 G CA 0.971 46.095 45.100 0.039 0.000 0.673 350 G HN 1.294 nan 8.290 nan 0.000 0.519 351 D N -0.875 119.503 120.400 -0.037 0.000 2.645 351 D HA 0.572 5.238 4.640 0.043 0.000 0.228 351 D C 1.042 177.138 176.300 -0.339 0.000 1.148 351 D CA 0.210 54.123 54.000 -0.145 0.000 0.860 351 D CB 0.890 41.609 40.800 -0.135 0.000 1.548 351 D HN 0.542 nan 8.370 nan 0.000 0.460 352 S N 0.589 115.868 115.700 -0.701 0.000 2.507 352 S HA -0.106 4.390 4.470 0.043 0.000 0.235 352 S C 1.087 175.117 174.600 -0.951 0.000 0.988 352 S CA 0.259 57.505 58.200 -1.591 0.000 0.944 352 S CB -0.186 61.684 63.200 -2.216 0.000 0.762 352 S HN 0.423 nan 8.310 nan 0.000 0.526 353 R N 0.534 120.733 120.500 -0.502 0.000 2.334 353 R HA 0.408 4.774 4.340 0.043 0.000 0.212 353 R C -0.363 175.833 176.300 -0.173 0.000 0.897 353 R CA 0.035 55.962 56.100 -0.288 0.000 1.056 353 R CB -0.164 30.008 30.300 -0.213 0.000 1.046 353 R HN 0.371 nan 8.270 nan 0.000 0.513 354 V N 2.931 122.739 119.914 -0.176 0.000 2.407 354 V HA 0.375 4.521 4.120 0.043 0.000 0.291 354 V C -0.060 175.975 176.094 -0.098 0.000 1.018 354 V CA -0.696 61.543 62.300 -0.101 0.000 0.842 354 V CB 2.205 33.998 31.823 -0.051 0.000 0.996 354 V HN -0.001 nan 8.190 nan 0.000 0.426 355 L N 4.392 125.536 121.223 -0.131 0.000 2.343 355 L HA 0.991 5.357 4.340 0.043 0.000 0.275 355 L C 0.737 177.660 176.870 0.088 0.000 1.056 355 L CA -0.048 54.711 54.840 -0.135 0.000 0.804 355 L CB 1.698 43.468 42.059 -0.483 0.000 1.203 355 L HN 0.832 nan 8.230 nan 0.000 0.440 356 G N 0.000 108.865 108.800 0.108 0.000 5.446 356 G HA2 0.000 3.986 3.960 0.043 0.000 0.244 356 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 356 G CA 0.000 45.223 45.100 0.204 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925