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 2yvy_1_A DATA FIRST_RESID 5 DATA SEQUENCE LAVSLQEALQ EGDTRALREV LEEIHPQDLL ALWDELKGEH RYVVLTLLPK DATA SEQUENCE AKAAEVLSHL SPEEQAEYLK TLPPWRLREI LEELSLDDLA DALQAVRKED DATA SEQUENCE PAYFQRLKDL LDPRTRAEVE ALARYEEDEA GGLMTPEYVA VREGMTVEEV DATA SEQUENCE LRFLRRAAPD AETIYYIYVV DEKGRLKGVL SLRDLIVADP RTRVAEIMNP DATA SEQUENCE KVVYVRTDTD QEEVARLMAD YDFTVLPVVD EEGRLVGIVT VDDVLDVL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.884 176.870 0.024 0.000 1.165 5 L CA 0.000 54.853 54.840 0.022 0.000 0.813 5 L CB 0.000 42.079 42.059 0.033 0.000 0.961 6 A N 0.880 123.714 122.820 0.023 0.000 2.213 6 A HA -0.053 4.271 4.320 0.007 0.000 0.192 6 A C 1.790 179.383 177.584 0.015 0.000 1.296 6 A CA 1.726 53.778 52.037 0.025 0.000 0.703 6 A CB -0.849 18.165 19.000 0.023 0.000 0.941 6 A HN -0.036 nan 8.150 nan 0.000 0.517 7 V N 0.892 120.812 119.914 0.010 0.000 2.688 7 V HA -0.184 3.940 4.120 0.007 0.000 0.256 7 V C 2.617 178.707 176.094 -0.007 0.000 1.084 7 V CA 2.170 64.471 62.300 0.001 0.000 1.103 7 V CB -1.016 30.808 31.823 0.002 0.000 0.688 7 V HN 0.783 nan 8.190 nan 0.000 0.480 8 S N -0.292 115.408 115.700 -0.001 0.000 2.559 8 S HA -0.156 4.318 4.470 0.007 0.000 0.250 8 S C 1.600 176.193 174.600 -0.011 0.000 0.977 8 S CA 1.643 59.840 58.200 -0.004 0.000 0.958 8 S CB -0.288 62.913 63.200 0.003 0.000 0.751 8 S HN 0.590 nan 8.310 nan 0.000 0.534 9 L N 0.796 122.009 121.223 -0.017 0.000 2.262 9 L HA 0.301 4.646 4.340 0.007 0.000 0.197 9 L C 2.171 178.999 176.870 -0.070 0.000 1.073 9 L CA 1.063 55.883 54.840 -0.033 0.000 0.800 9 L CB -0.779 41.266 42.059 -0.023 0.000 0.987 9 L HN 0.182 nan 8.230 nan 0.000 0.470 10 Q N 0.243 119.998 119.800 -0.076 0.000 2.522 10 Q HA -0.219 4.125 4.340 0.007 0.000 0.216 10 Q C 1.625 177.571 176.000 -0.090 0.000 0.986 10 Q CA 1.510 57.244 55.803 -0.115 0.000 0.901 10 Q CB -0.254 28.444 28.738 -0.068 0.000 0.954 10 Q HN 0.697 nan 8.270 nan 0.000 0.502 11 E N 0.736 120.902 120.200 -0.057 0.000 2.033 11 E HA -0.103 4.252 4.350 0.007 0.000 0.189 11 E C 2.035 178.610 176.600 -0.042 0.000 0.979 11 E CA 0.832 57.210 56.400 -0.037 0.000 0.802 11 E CB -0.051 29.636 29.700 -0.021 0.000 0.763 11 E HN 0.367 nan 8.360 nan 0.000 0.449 12 A N 0.950 123.741 122.820 -0.049 0.000 1.930 12 A HA -0.138 4.186 4.320 0.007 0.000 0.217 12 A C 2.061 179.605 177.584 -0.068 0.000 1.175 12 A CA 0.922 52.934 52.037 -0.042 0.000 0.627 12 A CB -0.345 18.636 19.000 -0.033 0.000 0.815 12 A HN 0.060 nan 8.150 nan 0.000 0.443 13 L N -0.423 120.713 121.223 -0.146 0.000 1.961 13 L HA -0.199 4.146 4.340 0.007 0.000 0.210 13 L C 2.667 179.446 176.870 -0.153 0.000 1.072 13 L CA 2.373 57.042 54.840 -0.284 0.000 0.749 13 L CB -1.088 40.557 42.059 -0.691 0.000 0.889 13 L HN 0.574 nan 8.230 nan 0.000 0.432 14 Q N -0.651 119.084 119.800 -0.108 0.000 2.234 14 Q HA -0.239 4.105 4.340 0.007 0.000 0.206 14 Q C 1.952 177.973 176.000 0.035 0.000 0.980 14 Q CA 1.632 57.454 55.803 0.032 0.000 0.869 14 Q CB 0.116 28.871 28.738 0.028 0.000 0.912 14 Q HN 0.574 nan 8.270 nan 0.000 0.436 15 E N -1.342 118.862 120.200 0.006 0.000 2.086 15 E HA 0.008 4.362 4.350 0.007 0.000 0.190 15 E C 0.771 177.386 176.600 0.024 0.000 0.975 15 E CA 0.604 57.012 56.400 0.014 0.000 0.813 15 E CB 0.286 29.987 29.700 0.003 0.000 0.768 15 E HN 0.531 nan 8.360 nan 0.000 0.457 16 G N 1.924 110.739 108.800 0.025 0.000 2.140 16 G HA2 -0.193 3.771 3.960 0.007 0.000 0.211 16 G HA3 -0.193 3.771 3.960 0.007 0.000 0.211 16 G C -0.355 174.560 174.900 0.025 0.000 1.013 16 G CA 0.122 45.244 45.100 0.036 0.000 0.705 16 G HN 0.205 nan 8.290 nan 0.000 0.508 17 D N 0.921 121.329 120.400 0.014 0.000 2.563 17 D HA 0.417 5.061 4.640 0.007 0.000 0.222 17 D C 1.868 178.175 176.300 0.012 0.000 1.145 17 D CA 0.406 54.413 54.000 0.011 0.000 1.001 17 D CB 0.002 40.804 40.800 0.003 0.000 1.049 17 D HN 0.167 nan 8.370 nan 0.000 0.515 18 T N 2.060 116.626 114.554 0.020 0.000 2.699 18 T HA -0.285 4.069 4.350 0.007 0.000 0.268 18 T C 1.876 176.587 174.700 0.018 0.000 1.036 18 T CA 1.808 63.922 62.100 0.024 0.000 1.147 18 T CB 0.021 68.907 68.868 0.031 0.000 0.862 18 T HN 0.484 nan 8.240 nan 0.000 0.446 19 R N 2.604 123.113 120.500 0.014 0.000 2.080 19 R HA 0.109 4.453 4.340 0.007 0.000 0.236 19 R C 2.475 178.780 176.300 0.009 0.000 1.137 19 R CA 1.752 57.858 56.100 0.011 0.000 0.943 19 R CB -1.229 29.077 30.300 0.009 0.000 0.846 19 R HN 0.309 nan 8.270 nan 0.000 0.431 20 A N 1.202 124.026 122.820 0.006 0.000 1.902 20 A HA -0.039 4.285 4.320 0.007 0.000 0.217 20 A C 2.181 179.766 177.584 0.002 0.000 1.181 20 A CA 1.383 53.422 52.037 0.003 0.000 0.623 20 A CB -0.676 18.324 19.000 -0.000 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.443 21 L N 0.057 121.281 121.223 0.002 0.000 1.970 21 L HA -0.173 4.172 4.340 0.007 0.000 0.212 21 L C 2.386 179.261 176.870 0.009 0.000 1.071 21 L CA 2.261 57.102 54.840 0.001 0.000 0.751 21 L CB -0.777 41.284 42.059 0.003 0.000 0.889 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 R N -0.446 120.063 120.500 0.015 0.000 2.139 22 R HA -0.194 4.151 4.340 0.007 0.000 0.243 22 R C 2.140 178.449 176.300 0.015 0.000 1.145 22 R CA 1.849 57.961 56.100 0.018 0.000 0.976 22 R CB -0.353 29.959 30.300 0.020 0.000 0.866 22 R HN 0.594 nan 8.270 nan 0.000 0.449 23 E N -0.181 120.026 120.200 0.012 0.000 2.047 23 E HA -0.144 4.210 4.350 0.007 0.000 0.191 23 E C 1.991 178.599 176.600 0.012 0.000 0.987 23 E CA 1.386 57.793 56.400 0.011 0.000 0.799 23 E CB 0.012 29.717 29.700 0.009 0.000 0.752 23 E HN 0.077 nan 8.360 nan 0.000 0.449 24 V N 1.509 121.429 119.914 0.011 0.000 2.490 24 V HA -0.225 3.900 4.120 0.007 0.000 0.250 24 V C 2.188 178.293 176.094 0.018 0.000 1.061 24 V CA 1.340 63.648 62.300 0.013 0.000 1.064 24 V CB -0.424 31.404 31.823 0.008 0.000 0.670 24 V HN 0.277 nan 8.190 nan 0.000 0.461 25 L N -0.563 120.670 121.223 0.017 0.000 2.291 25 L HA -0.059 4.285 4.340 0.007 0.000 0.214 25 L C 2.577 179.458 176.870 0.017 0.000 1.120 25 L CA 0.880 55.732 54.840 0.020 0.000 0.799 25 L CB -0.488 41.583 42.059 0.020 0.000 0.925 25 L HN 0.309 nan 8.230 nan 0.000 0.446 26 E N 0.806 121.016 120.200 0.016 0.000 2.204 26 E HA -0.198 4.157 4.350 0.007 0.000 0.194 26 E C 1.399 178.008 176.600 0.015 0.000 0.989 26 E CA 1.237 57.645 56.400 0.013 0.000 0.824 26 E CB 0.214 29.922 29.700 0.013 0.000 0.756 26 E HN 0.715 nan 8.360 nan 0.000 0.477 27 E N -0.237 119.977 120.200 0.022 0.000 2.641 27 E HA 0.070 4.424 4.350 0.007 0.000 0.224 27 E C 0.496 177.125 176.600 0.048 0.000 0.951 27 E CA -0.340 56.079 56.400 0.031 0.000 1.102 27 E CB -0.168 29.550 29.700 0.030 0.000 1.091 27 E HN -0.046 nan 8.360 nan 0.000 0.507 28 I N 3.265 123.862 120.570 0.046 0.000 2.587 28 I HA -0.016 4.158 4.170 0.007 0.000 0.284 28 I C 0.043 176.212 176.117 0.087 0.000 1.134 28 I CA -0.240 61.100 61.300 0.067 0.000 1.410 28 I CB 0.225 38.259 38.000 0.057 0.000 1.392 28 I HN 0.139 nan 8.210 nan 0.000 0.545 29 H N 9.534 128.618 119.070 0.023 0.000 2.683 29 H HA 0.202 4.762 4.556 0.006 0.000 0.339 29 H C -1.992 173.353 175.328 0.027 0.000 1.081 29 H CA -1.569 54.492 56.048 0.022 0.000 1.432 29 H CB 1.328 31.102 29.762 0.019 0.000 1.462 29 H HN 0.493 nan 8.280 nan 0.000 0.557 30 P HA -0.214 nan 4.420 nan 0.000 0.218 30 P C 1.344 178.720 177.300 0.127 0.000 1.154 30 P CA 1.596 64.678 63.100 -0.030 0.000 0.872 30 P CB 0.352 31.966 31.700 -0.144 0.000 0.790 31 Q N -0.908 119.097 119.800 0.341 0.000 2.172 31 Q HA -0.118 4.227 4.340 0.007 0.000 0.200 31 Q C 1.746 177.835 176.000 0.149 0.000 0.964 31 Q CA 1.343 57.271 55.803 0.208 0.000 0.855 31 Q CB -0.907 27.942 28.738 0.184 0.000 0.918 31 Q HN 0.204 nan 8.270 nan 0.000 0.444 32 D N -0.344 120.172 120.400 0.193 0.000 2.178 32 D HA -0.143 4.502 4.640 0.007 0.000 0.201 32 D C 1.650 178.020 176.300 0.117 0.000 0.980 32 D CA 0.684 54.750 54.000 0.110 0.000 0.842 32 D CB 0.126 40.988 40.800 0.102 0.000 0.948 32 D HN 0.293 nan 8.370 nan 0.000 0.472 33 L N 0.173 121.480 121.223 0.139 0.000 2.162 33 L HA 0.017 4.362 4.340 0.007 0.000 0.205 33 L C 2.221 179.227 176.870 0.227 0.000 1.086 33 L CA 0.363 55.305 54.840 0.169 0.000 0.778 33 L CB 0.016 42.169 42.059 0.158 0.000 0.928 33 L HN -0.045 nan 8.230 nan 0.000 0.446 34 L N -0.208 121.097 121.223 0.137 0.000 2.353 34 L HA -0.155 4.189 4.340 0.007 0.000 0.220 34 L C 2.524 179.481 176.870 0.145 0.000 1.133 34 L CA 0.698 55.580 54.840 0.068 0.000 0.798 34 L CB -0.516 41.515 42.059 -0.046 0.000 0.922 34 L HN 0.347 nan 8.230 nan 0.000 0.445 35 A N 0.860 123.764 122.820 0.140 0.000 1.823 35 A HA -0.107 4.217 4.320 0.007 0.000 0.214 35 A C 1.855 179.536 177.584 0.162 0.000 1.225 35 A CA 1.139 53.248 52.037 0.120 0.000 0.604 35 A CB -0.771 18.277 19.000 0.080 0.000 0.878 35 A HN 0.407 nan 8.150 nan 0.000 0.450 36 L N -2.574 118.739 121.223 0.150 0.000 2.737 36 L HA -0.020 4.325 4.340 0.007 0.000 0.246 36 L C 1.834 178.801 176.870 0.161 0.000 1.153 36 L CA 0.267 55.182 54.840 0.125 0.000 0.920 36 L CB -0.850 41.256 42.059 0.080 0.000 1.090 36 L HN 0.738 nan 8.230 nan 0.000 0.430 37 W N 2.597 123.918 121.300 0.035 0.000 2.425 37 W HA -0.146 4.521 4.660 0.011 0.000 0.277 37 W C 1.092 177.643 176.519 0.053 0.000 1.231 37 W CA 1.419 58.789 57.345 0.043 0.000 1.248 37 W CB 0.114 29.599 29.460 0.041 0.000 1.117 37 W HN 0.405 nan 8.180 nan 0.000 0.568 38 D N 0.170 120.683 120.400 0.189 0.000 2.317 38 D HA -0.103 4.541 4.640 0.007 0.000 0.211 38 D C 0.819 177.121 176.300 0.004 0.000 0.966 38 D CA 0.955 55.016 54.000 0.102 0.000 0.876 38 D CB -0.367 40.512 40.800 0.131 0.000 0.927 38 D HN 0.419 nan 8.370 nan 0.000 0.519 39 E N 0.174 120.373 120.200 -0.002 0.000 2.394 39 E HA 0.221 4.576 4.350 0.007 0.000 0.191 39 E C 0.058 176.633 176.600 -0.042 0.000 1.044 39 E CA -0.038 56.356 56.400 -0.009 0.000 0.939 39 E CB 0.571 30.282 29.700 0.018 0.000 1.089 39 E HN 0.149 nan 8.360 nan 0.000 0.456 40 L N 1.635 122.782 121.223 -0.127 0.000 2.356 40 L HA 0.361 4.706 4.340 0.007 0.000 0.277 40 L C 0.046 176.828 176.870 -0.147 0.000 0.996 40 L CA -0.904 53.853 54.840 -0.138 0.000 0.822 40 L CB 1.824 43.704 42.059 -0.299 0.000 1.256 40 L HN -0.067 nan 8.230 nan 0.000 0.413 41 K N 1.205 121.566 120.400 -0.065 0.000 2.336 41 K HA 0.079 4.403 4.320 0.007 0.000 0.262 41 K C 1.209 177.723 176.600 -0.144 0.000 0.992 41 K CA 0.410 56.619 56.287 -0.130 0.000 0.927 41 K CB 0.631 32.998 32.500 -0.220 0.000 0.956 41 K HN 0.793 nan 8.250 nan 0.000 0.495 42 G N 1.643 110.379 108.800 -0.106 0.000 2.476 42 G HA2 -0.298 3.667 3.960 0.007 0.000 0.218 42 G HA3 -0.298 3.667 3.960 0.007 0.000 0.218 42 G C 1.028 175.924 174.900 -0.007 0.000 1.164 42 G CA 0.910 45.989 45.100 -0.035 0.000 0.768 42 G HN 0.748 nan 8.290 nan 0.000 0.560 43 E N -0.114 120.023 120.200 -0.106 0.000 2.085 43 E HA -0.185 4.169 4.350 0.007 0.000 0.194 43 E C 2.301 178.929 176.600 0.047 0.000 0.994 43 E CA 1.179 57.533 56.400 -0.076 0.000 0.801 43 E CB -0.245 29.334 29.700 -0.202 0.000 0.743 43 E HN 0.476 nan 8.360 nan 0.000 0.453 44 H N 0.456 119.527 119.070 0.000 0.000 2.423 44 H HA 0.042 4.602 4.556 0.007 0.000 0.297 44 H C 2.149 177.430 175.328 -0.078 0.000 1.075 44 H CA 0.975 57.004 56.048 -0.032 0.000 1.342 44 H CB -0.073 29.644 29.762 -0.075 0.000 1.395 44 H HN 0.026 nan 8.280 nan 0.000 0.530 45 R N -0.367 120.109 120.500 -0.041 0.000 2.092 45 R HA -0.132 4.212 4.340 0.007 0.000 0.231 45 R C 2.050 178.330 176.300 -0.034 0.000 1.119 45 R CA 1.047 56.999 56.100 -0.247 0.000 0.970 45 R CB -0.409 29.662 30.300 -0.382 0.000 0.864 45 R HN 0.289 nan 8.270 nan 0.000 0.440 46 Y N 0.354 120.670 120.300 0.026 0.000 2.163 46 Y HA -0.192 4.362 4.550 0.007 0.000 0.288 46 Y C 2.024 177.954 175.900 0.049 0.000 1.136 46 Y CA 1.355 59.512 58.100 0.095 0.000 1.147 46 Y CB -0.165 38.399 38.460 0.173 0.000 0.987 46 Y HN -0.218 nan 8.280 nan 0.000 0.509 47 V N 0.044 120.079 119.914 0.202 0.000 2.332 47 V HA -0.328 3.796 4.120 0.007 0.000 0.248 47 V C 2.538 178.645 176.094 0.021 0.000 1.055 47 V CA 1.896 64.263 62.300 0.113 0.000 1.038 47 V CB -1.179 30.741 31.823 0.161 0.000 0.651 47 V HN 0.527 nan 8.190 nan 0.000 0.450 48 V N -1.463 118.464 119.914 0.022 0.000 2.343 48 V HA -0.220 3.905 4.120 0.007 0.000 0.247 48 V C 2.181 178.264 176.094 -0.019 0.000 1.051 48 V CA 1.937 64.247 62.300 0.016 0.000 1.036 48 V CB -0.927 30.927 31.823 0.052 0.000 0.654 48 V HN 0.457 nan 8.190 nan 0.000 0.451 49 L N 0.419 121.595 121.223 -0.079 0.000 2.353 49 L HA -0.091 4.253 4.340 0.007 0.000 0.220 49 L C 2.589 179.343 176.870 -0.193 0.000 1.133 49 L CA 1.732 56.483 54.840 -0.150 0.000 0.798 49 L CB -0.751 41.145 42.059 -0.272 0.000 0.922 49 L HN 0.450 nan 8.230 nan 0.000 0.445 50 T N -0.650 113.787 114.554 -0.195 0.000 2.901 50 T HA 0.031 4.385 4.350 0.007 0.000 0.252 50 T C 1.815 176.513 174.700 -0.003 0.000 1.035 50 T CA 0.700 62.700 62.100 -0.167 0.000 1.142 50 T CB 0.082 68.862 68.868 -0.147 0.000 0.869 50 T HN 0.182 nan 8.240 nan 0.000 0.442 51 L N 0.438 121.674 121.223 0.021 0.000 2.375 51 L HA 0.270 4.614 4.340 0.007 0.000 0.215 51 L C 0.544 177.438 176.870 0.039 0.000 1.108 51 L CA -0.243 54.631 54.840 0.056 0.000 0.830 51 L CB -0.266 41.825 42.059 0.053 0.000 0.959 51 L HN 0.208 nan 8.230 nan 0.000 0.457 52 L N 2.244 123.476 121.223 0.016 0.000 2.514 52 L HA 0.106 4.450 4.340 0.007 0.000 0.280 52 L C -1.817 175.060 176.870 0.011 0.000 1.223 52 L CA -1.286 53.560 54.840 0.010 0.000 0.864 52 L CB -0.157 41.900 42.059 -0.002 0.000 1.118 52 L HN -0.161 nan 8.230 nan 0.000 0.494 53 P HA 0.002 nan 4.420 nan 0.000 0.267 53 P C -0.028 177.271 177.300 -0.003 0.000 1.205 53 P CA -0.250 62.855 63.100 0.009 0.000 0.765 53 P CB 0.265 31.966 31.700 0.002 0.000 0.828 54 K N 3.263 123.667 120.400 0.006 0.000 2.127 54 K HA -0.286 4.038 4.320 0.007 0.000 0.212 54 K C 1.662 178.246 176.600 -0.027 0.000 1.050 54 K CA 2.124 58.406 56.287 -0.008 0.000 0.929 54 K CB -1.356 31.148 32.500 0.007 0.000 0.715 54 K HN 0.346 nan 8.250 nan 0.000 0.457 55 A N 1.786 124.590 122.820 -0.027 0.000 1.902 55 A HA -0.152 4.173 4.320 0.007 0.000 0.217 55 A C 2.049 179.601 177.584 -0.054 0.000 1.181 55 A CA 1.775 53.789 52.037 -0.039 0.000 0.623 55 A CB -0.359 18.620 19.000 -0.036 0.000 0.818 55 A HN 0.413 nan 8.150 nan 0.000 0.443 56 K N -0.442 119.927 120.400 -0.052 0.000 2.103 56 K HA 0.021 4.345 4.320 0.007 0.000 0.204 56 K C 2.321 178.883 176.600 -0.064 0.000 1.052 56 K CA 0.930 57.179 56.287 -0.063 0.000 0.945 56 K CB -0.281 32.188 32.500 -0.052 0.000 0.722 56 K HN 0.435 nan 8.250 nan 0.000 0.443 57 A N 1.761 124.547 122.820 -0.057 0.000 1.902 57 A HA -0.124 4.200 4.320 0.007 0.000 0.217 57 A C 2.405 179.935 177.584 -0.090 0.000 1.181 57 A CA 1.853 53.848 52.037 -0.070 0.000 0.623 57 A CB -0.670 18.290 19.000 -0.067 0.000 0.818 57 A HN 0.318 nan 8.150 nan 0.000 0.443 58 A N -0.194 122.577 122.820 -0.081 0.000 1.883 58 A HA -0.184 4.141 4.320 0.007 0.000 0.217 58 A C 1.980 179.488 177.584 -0.126 0.000 1.186 58 A CA 2.256 54.238 52.037 -0.091 0.000 0.624 58 A CB -0.561 18.394 19.000 -0.074 0.000 0.822 58 A HN 0.564 nan 8.150 nan 0.000 0.444 59 E N 0.054 120.184 120.200 -0.118 0.000 2.058 59 E HA -0.144 4.211 4.350 0.007 0.000 0.194 59 E C 1.830 178.341 176.600 -0.148 0.000 0.997 59 E CA 1.833 58.150 56.400 -0.138 0.000 0.801 59 E CB -0.518 29.133 29.700 -0.082 0.000 0.746 59 E HN 0.255 nan 8.360 nan 0.000 0.450 60 V N 0.622 120.466 119.914 -0.116 0.000 2.233 60 V HA -0.244 3.881 4.120 0.007 0.000 0.247 60 V C 2.487 178.438 176.094 -0.238 0.000 1.050 60 V CA 1.815 64.022 62.300 -0.155 0.000 1.010 60 V CB -0.751 30.963 31.823 -0.181 0.000 0.637 60 V HN 0.343 nan 8.190 nan 0.000 0.444 61 L N 1.253 122.346 121.223 -0.216 0.000 2.127 61 L HA -0.173 4.171 4.340 0.007 0.000 0.211 61 L C 2.647 179.420 176.870 -0.162 0.000 1.089 61 L CA 2.440 57.173 54.840 -0.180 0.000 0.757 61 L CB -0.786 41.210 42.059 -0.105 0.000 0.899 61 L HN 0.539 nan 8.230 nan 0.000 0.434 62 S N -2.363 113.204 115.700 -0.221 0.000 2.474 62 S HA -0.196 4.278 4.470 0.007 0.000 0.235 62 S C 1.621 176.034 174.600 -0.313 0.000 0.997 62 S CA 1.281 59.313 58.200 -0.280 0.000 0.949 62 S CB -0.822 62.135 63.200 -0.404 0.000 0.766 62 S HN 0.740 nan 8.310 nan 0.000 0.517 63 H N -0.203 118.795 119.070 -0.120 0.000 2.652 63 H HA 0.480 5.040 4.556 0.007 0.000 0.274 63 H C 0.289 175.524 175.328 -0.155 0.000 1.021 63 H CA -0.517 55.459 56.048 -0.121 0.000 1.187 63 H CB 0.283 29.971 29.762 -0.124 0.000 1.505 63 H HN 0.297 nan 8.280 nan 0.000 0.530 64 L N 0.764 121.929 121.223 -0.098 0.000 2.479 64 L HA 0.167 4.512 4.340 0.007 0.000 0.249 64 L C 0.845 177.704 176.870 -0.018 0.000 1.178 64 L CA -0.783 53.982 54.840 -0.124 0.000 0.811 64 L CB 0.619 42.578 42.059 -0.166 0.000 1.187 64 L HN 0.180 nan 8.230 nan 0.000 0.480 65 S N 0.241 115.954 115.700 0.022 0.000 2.584 65 S HA 0.148 4.623 4.470 0.007 0.000 0.270 65 S C -1.700 172.928 174.600 0.047 0.000 1.346 65 S CA -0.960 57.266 58.200 0.042 0.000 1.018 65 S CB 0.632 63.869 63.200 0.062 0.000 0.899 65 S HN 0.509 nan 8.310 nan 0.000 0.542 66 P HA -0.032 nan 4.420 nan 0.000 0.223 66 P C 0.593 177.919 177.300 0.043 0.000 1.151 66 P CA 0.999 64.120 63.100 0.035 0.000 0.787 66 P CB 0.034 31.747 31.700 0.022 0.000 0.788 67 E N 0.252 120.479 120.200 0.044 0.000 2.158 67 E HA -0.087 4.267 4.350 0.007 0.000 0.191 67 E C 2.111 178.741 176.600 0.050 0.000 0.982 67 E CA 0.819 57.241 56.400 0.037 0.000 0.823 67 E CB -0.472 29.246 29.700 0.031 0.000 0.766 67 E HN 0.376 nan 8.360 nan 0.000 0.468 68 E N 0.546 120.804 120.200 0.097 0.000 2.107 68 E HA -0.150 4.204 4.350 0.007 0.000 0.191 68 E C 2.032 178.757 176.600 0.208 0.000 0.982 68 E CA 0.631 57.133 56.400 0.170 0.000 0.809 68 E CB 0.062 29.932 29.700 0.284 0.000 0.756 68 E HN 0.303 nan 8.360 nan 0.000 0.459 69 Q N 0.099 119.991 119.800 0.154 0.000 2.061 69 Q HA -0.196 4.148 4.340 0.007 0.000 0.204 69 Q C 2.204 178.285 176.000 0.135 0.000 0.984 69 Q CA 1.557 57.446 55.803 0.144 0.000 0.846 69 Q CB -0.198 28.585 28.738 0.075 0.000 0.902 69 Q HN 0.207 nan 8.270 nan 0.000 0.421 70 A N 0.977 123.849 122.820 0.088 0.000 1.969 70 A HA -0.222 4.102 4.320 0.007 0.000 0.218 70 A C 1.893 179.501 177.584 0.040 0.000 1.169 70 A CA 1.476 53.560 52.037 0.078 0.000 0.635 70 A CB -0.435 18.596 19.000 0.052 0.000 0.810 70 A HN 0.450 nan 8.150 nan 0.000 0.445 71 E N -1.442 118.739 120.200 -0.031 0.000 2.106 71 E HA -0.188 4.166 4.350 0.007 0.000 0.192 71 E C 1.520 177.995 176.600 -0.209 0.000 0.984 71 E CA 1.101 57.404 56.400 -0.161 0.000 0.806 71 E CB -0.208 29.321 29.700 -0.285 0.000 0.750 71 E HN 0.776 nan 8.360 nan 0.000 0.458 72 Y N 0.143 120.511 120.300 0.114 0.000 2.475 72 Y HA 0.030 4.584 4.550 0.006 0.000 0.289 72 Y C 1.980 177.943 175.900 0.105 0.000 1.121 72 Y CA 0.397 58.576 58.100 0.131 0.000 1.257 72 Y CB 0.282 38.816 38.460 0.123 0.000 1.026 72 Y HN 0.048 nan 8.280 nan 0.000 0.555 73 L N -0.213 121.139 121.223 0.215 0.000 2.478 73 L HA -0.103 4.242 4.340 0.007 0.000 0.223 73 L C 1.578 178.637 176.870 0.315 0.000 1.140 73 L CA 1.171 56.144 54.840 0.221 0.000 0.842 73 L CB -0.187 41.994 42.059 0.203 0.000 0.953 73 L HN 0.175 nan 8.230 nan 0.000 0.452 74 K N -0.909 119.583 120.400 0.153 0.000 2.354 74 K HA 0.064 4.388 4.320 0.007 0.000 0.194 74 K C 1.652 178.214 176.600 -0.064 0.000 1.038 74 K CA 0.841 57.080 56.287 -0.081 0.000 1.052 74 K CB 0.539 32.876 32.500 -0.272 0.000 0.861 74 K HN 0.305 nan 8.250 nan 0.000 0.535 75 T N -1.942 112.653 114.554 0.069 0.000 2.969 75 T HA 0.259 4.614 4.350 0.007 0.000 0.250 75 T C 0.789 175.682 174.700 0.323 0.000 1.021 75 T CA -0.351 61.828 62.100 0.131 0.000 1.003 75 T CB 0.104 69.032 68.868 0.099 0.000 1.040 75 T HN -0.114 nan 8.240 nan 0.000 0.492 76 L N 3.616 125.008 121.223 0.282 0.000 2.439 76 L HA 0.353 4.697 4.340 0.007 0.000 0.269 76 L C -1.948 174.910 176.870 -0.020 0.000 1.179 76 L CA -2.264 52.627 54.840 0.085 0.000 0.828 76 L CB 0.309 42.316 42.059 -0.086 0.000 1.106 76 L HN 0.084 nan 8.230 nan 0.000 0.467 77 P HA 0.035 nan 4.420 nan 0.000 0.268 77 P C -2.192 174.915 177.300 -0.322 0.000 1.205 77 P CA -1.279 61.676 63.100 -0.242 0.000 0.771 77 P CB 0.253 31.709 31.700 -0.407 0.000 0.858 78 P HA -0.182 nan 4.420 nan 0.000 0.216 78 P C 1.739 179.023 177.300 -0.026 0.000 1.150 78 P CA 1.903 64.990 63.100 -0.022 0.000 0.843 78 P CB -0.575 31.166 31.700 0.068 0.000 0.787 79 W N 1.109 122.429 121.300 0.033 0.000 2.358 79 W HA -0.079 4.586 4.660 0.009 0.000 0.303 79 W C 1.904 178.429 176.519 0.011 0.000 1.208 79 W CA 0.676 58.031 57.345 0.017 0.000 1.274 79 W CB -1.713 27.757 29.460 0.017 0.000 1.138 79 W HN -0.099 nan 8.180 nan 0.000 0.515 80 R N 1.313 121.317 120.500 -0.828 0.000 2.073 80 R HA -0.004 4.340 4.340 0.007 0.000 0.229 80 R C 2.465 178.581 176.300 -0.307 0.000 1.120 80 R CA 1.700 57.348 56.100 -0.754 0.000 0.967 80 R CB -1.150 28.385 30.300 -1.274 0.000 0.862 80 R HN 0.312 nan 8.270 nan 0.000 0.436 81 L N 0.344 121.417 121.223 -0.251 0.000 2.012 81 L HA -0.189 4.155 4.340 0.007 0.000 0.210 81 L C 2.546 179.375 176.870 -0.070 0.000 1.073 81 L CA 1.673 56.444 54.840 -0.116 0.000 0.748 81 L CB -0.589 41.430 42.059 -0.066 0.000 0.891 81 L HN 0.163 nan 8.230 nan 0.000 0.431 82 R N 0.943 121.417 120.500 -0.043 0.000 2.112 82 R HA -0.224 4.121 4.340 0.007 0.000 0.242 82 R C 1.985 178.283 176.300 -0.003 0.000 1.137 82 R CA 1.998 58.094 56.100 -0.007 0.000 0.944 82 R CB -0.622 29.703 30.300 0.041 0.000 0.857 82 R HN 0.418 nan 8.270 nan 0.000 0.435 83 E N -0.344 119.862 120.200 0.011 0.000 2.023 83 E HA -0.178 4.177 4.350 0.007 0.000 0.196 83 E C 2.013 178.603 176.600 -0.018 0.000 1.003 83 E CA 1.485 57.895 56.400 0.016 0.000 0.809 83 E CB -0.233 29.500 29.700 0.056 0.000 0.755 83 E HN 0.215 nan 8.360 nan 0.000 0.449 84 I N 1.263 121.806 120.570 -0.046 0.000 2.118 84 I HA -0.289 3.886 4.170 0.007 0.000 0.241 84 I C 2.523 178.615 176.117 -0.041 0.000 1.070 84 I CA 1.444 62.714 61.300 -0.051 0.000 1.327 84 I CB -1.347 36.614 38.000 -0.066 0.000 1.034 84 I HN 0.176 nan 8.210 nan 0.000 0.405 85 L N 0.152 121.353 121.223 -0.037 0.000 2.079 85 L HA -0.198 4.146 4.340 0.007 0.000 0.210 85 L C 2.367 179.220 176.870 -0.029 0.000 1.081 85 L CA 1.260 56.082 54.840 -0.031 0.000 0.752 85 L CB -0.670 41.369 42.059 -0.032 0.000 0.896 85 L HN 0.265 nan 8.230 nan 0.000 0.433 86 E N -0.135 120.050 120.200 -0.025 0.000 2.418 86 E HA -0.128 4.226 4.350 0.007 0.000 0.197 86 E C 1.747 178.332 176.600 -0.025 0.000 1.026 86 E CA 0.564 56.951 56.400 -0.023 0.000 0.862 86 E CB 0.073 29.764 29.700 -0.015 0.000 0.799 86 E HN 0.462 nan 8.360 nan 0.000 0.518 87 E N -0.003 120.180 120.200 -0.029 0.000 2.447 87 E HA 0.038 4.392 4.350 0.007 0.000 0.195 87 E C 0.325 176.899 176.600 -0.043 0.000 1.028 87 E CA -0.119 56.260 56.400 -0.035 0.000 0.876 87 E CB 0.174 29.851 29.700 -0.037 0.000 0.885 87 E HN 0.093 nan 8.360 nan 0.000 0.500 88 L N 1.350 122.548 121.223 -0.043 0.000 2.426 88 L HA 0.062 4.407 4.340 0.007 0.000 0.271 88 L C 0.727 177.573 176.870 -0.039 0.000 1.169 88 L CA 0.267 55.078 54.840 -0.049 0.000 0.836 88 L CB 0.807 42.841 42.059 -0.042 0.000 1.112 88 L HN -0.220 nan 8.230 nan 0.000 0.465 89 S N 2.470 118.145 115.700 -0.043 0.000 2.584 89 S HA 0.199 4.673 4.470 0.007 0.000 0.270 89 S C 1.616 176.205 174.600 -0.018 0.000 1.346 89 S CA -0.592 57.590 58.200 -0.030 0.000 1.018 89 S CB 0.478 63.662 63.200 -0.027 0.000 0.899 89 S HN 0.497 nan 8.310 nan 0.000 0.542 90 L N 1.464 122.682 121.223 -0.007 0.000 2.046 90 L HA -0.173 4.172 4.340 0.007 0.000 0.208 90 L C 2.412 179.294 176.870 0.019 0.000 1.077 90 L CA 1.408 56.253 54.840 0.008 0.000 0.747 90 L CB -0.746 41.322 42.059 0.015 0.000 0.896 90 L HN 0.734 nan 8.230 nan 0.000 0.432 91 D N -0.601 119.810 120.400 0.017 0.000 2.178 91 D HA -0.222 4.422 4.640 0.007 0.000 0.201 91 D C 1.383 177.690 176.300 0.010 0.000 0.980 91 D CA 1.277 55.290 54.000 0.021 0.000 0.842 91 D CB -0.468 40.343 40.800 0.017 0.000 0.948 91 D HN 0.302 nan 8.370 nan 0.000 0.472 92 D N 0.449 120.844 120.400 -0.009 0.000 2.224 92 D HA -0.023 4.622 4.640 0.007 0.000 0.205 92 D C 2.221 178.515 176.300 -0.010 0.000 0.965 92 D CA 0.065 54.049 54.000 -0.026 0.000 0.852 92 D CB -0.096 40.664 40.800 -0.066 0.000 0.947 92 D HN 0.241 nan 8.370 nan 0.000 0.494 93 L N 0.673 121.897 121.223 0.002 0.000 2.005 93 L HA -0.146 4.198 4.340 0.007 0.000 0.207 93 L C 2.304 179.203 176.870 0.047 0.000 1.072 93 L CA 1.219 56.069 54.840 0.017 0.000 0.744 93 L CB -0.302 41.765 42.059 0.013 0.000 0.895 93 L HN -0.027 nan 8.230 nan 0.000 0.433 94 A N -0.012 122.842 122.820 0.056 0.000 1.873 94 A HA -0.294 4.031 4.320 0.007 0.000 0.218 94 A C 1.837 179.458 177.584 0.061 0.000 1.193 94 A CA 2.240 54.325 52.037 0.081 0.000 0.629 94 A CB -0.772 18.277 19.000 0.082 0.000 0.826 94 A HN 0.511 nan 8.150 nan 0.000 0.447 95 D N -0.090 120.332 120.400 0.037 0.000 2.144 95 D HA -0.057 4.587 4.640 0.007 0.000 0.199 95 D C 2.184 178.499 176.300 0.025 0.000 0.984 95 D CA 1.473 55.487 54.000 0.022 0.000 0.834 95 D CB -0.421 40.386 40.800 0.012 0.000 0.955 95 D HN 0.471 nan 8.370 nan 0.000 0.465 96 A N 0.763 123.603 122.820 0.032 0.000 1.930 96 A HA -0.076 4.248 4.320 0.007 0.000 0.217 96 A C 2.403 180.033 177.584 0.077 0.000 1.175 96 A CA 0.690 52.753 52.037 0.044 0.000 0.627 96 A CB -0.585 18.436 19.000 0.034 0.000 0.815 96 A HN 0.162 nan 8.150 nan 0.000 0.443 97 L N -0.912 120.377 121.223 0.110 0.000 2.027 97 L HA -0.228 4.116 4.340 0.007 0.000 0.206 97 L C 2.848 179.752 176.870 0.057 0.000 1.074 97 L CA 1.548 56.516 54.840 0.213 0.000 0.745 97 L CB -0.812 41.474 42.059 0.377 0.000 0.898 97 L HN 0.476 nan 8.230 nan 0.000 0.433 98 Q N -0.041 119.738 119.800 -0.035 0.000 2.181 98 Q HA -0.209 4.135 4.340 0.007 0.000 0.205 98 Q C 2.364 178.303 176.000 -0.102 0.000 0.980 98 Q CA 1.512 57.222 55.803 -0.155 0.000 0.862 98 Q CB -0.303 28.384 28.738 -0.084 0.000 0.905 98 Q HN 0.557 nan 8.270 nan 0.000 0.429 99 A N 0.478 123.282 122.820 -0.026 0.000 1.858 99 A HA -0.161 4.163 4.320 0.007 0.000 0.216 99 A C 2.357 179.944 177.584 0.004 0.000 1.190 99 A CA 1.559 53.594 52.037 -0.003 0.000 0.617 99 A CB -0.842 18.174 19.000 0.027 0.000 0.827 99 A HN 0.214 nan 8.150 nan 0.000 0.443 100 V N 0.096 120.037 119.914 0.046 0.000 2.295 100 V HA -0.272 3.853 4.120 0.007 0.000 0.246 100 V C 2.646 178.765 176.094 0.041 0.000 1.049 100 V CA 2.296 64.655 62.300 0.098 0.000 1.024 100 V CB -0.861 31.094 31.823 0.220 0.000 0.648 100 V HN 0.643 nan 8.190 nan 0.000 0.447 101 R N 0.279 120.721 120.500 -0.097 0.000 2.119 101 R HA -0.279 4.066 4.340 0.007 0.000 0.246 101 R C 2.447 178.658 176.300 -0.148 0.000 1.146 101 R CA 2.347 58.279 56.100 -0.280 0.000 0.962 101 R CB -0.318 29.491 30.300 -0.818 0.000 0.863 101 R HN 0.498 nan 8.270 nan 0.000 0.442 102 K N 0.257 120.587 120.400 -0.118 0.000 2.063 102 K HA -0.189 4.136 4.320 0.007 0.000 0.208 102 K C 1.625 178.205 176.600 -0.033 0.000 1.048 102 K CA 2.053 58.297 56.287 -0.071 0.000 0.928 102 K CB 0.069 32.536 32.500 -0.054 0.000 0.713 102 K HN 0.385 nan 8.250 nan 0.000 0.442 103 E N -0.592 119.600 120.200 -0.014 0.000 2.102 103 E HA -0.069 4.286 4.350 0.007 0.000 0.190 103 E C 0.168 176.778 176.600 0.016 0.000 0.971 103 E CA 0.533 56.933 56.400 0.000 0.000 0.821 103 E CB 0.290 29.992 29.700 0.003 0.000 0.777 103 E HN 0.139 nan 8.360 nan 0.000 0.460 104 D N -0.206 120.222 120.400 0.047 0.000 2.381 104 D HA 0.080 4.724 4.640 0.007 0.000 0.245 104 D C -2.087 174.296 176.300 0.139 0.000 1.297 104 D CA -1.973 52.078 54.000 0.085 0.000 0.931 104 D CB 1.253 42.113 40.800 0.101 0.000 1.334 104 D HN -0.179 nan 8.370 nan 0.000 0.535 105 P HA -0.096 nan 4.420 nan 0.000 0.220 105 P C 1.167 178.608 177.300 0.235 0.000 1.148 105 P CA 0.609 63.796 63.100 0.145 0.000 0.803 105 P CB 0.440 32.185 31.700 0.076 0.000 0.782 106 A N -0.578 122.348 122.820 0.177 0.000 1.898 106 A HA -0.200 4.124 4.320 0.007 0.000 0.216 106 A C 2.302 179.999 177.584 0.188 0.000 1.181 106 A CA 1.172 53.303 52.037 0.156 0.000 0.620 106 A CB -1.877 17.195 19.000 0.119 0.000 0.819 106 A HN 0.111 nan 8.150 nan 0.000 0.442 107 Y N -0.744 119.612 120.300 0.092 0.000 2.421 107 Y HA -0.127 4.427 4.550 0.006 0.000 0.292 107 Y C 1.816 177.787 175.900 0.119 0.000 1.136 107 Y CA 1.060 59.207 58.100 0.079 0.000 1.255 107 Y CB -0.427 38.073 38.460 0.066 0.000 0.991 107 Y HN 0.396 nan 8.280 nan 0.000 0.552 108 F N 1.021 120.990 119.950 0.030 0.000 2.134 108 F HA -0.225 4.307 4.527 0.008 0.000 0.299 108 F C 2.454 178.201 175.800 -0.088 0.000 1.097 108 F CA 2.292 60.270 58.000 -0.037 0.000 1.264 108 F CB -0.859 38.146 39.000 0.009 0.000 1.001 108 F HN 0.166 nan 8.300 nan 0.000 0.479 109 Q N 0.266 119.954 119.800 -0.188 0.000 2.124 109 Q HA -0.185 4.160 4.340 0.007 0.000 0.202 109 Q C 2.369 178.203 176.000 -0.277 0.000 0.977 109 Q CA 1.397 57.015 55.803 -0.308 0.000 0.850 109 Q CB -0.092 28.585 28.738 -0.102 0.000 0.901 109 Q HN 0.382 nan 8.270 nan 0.000 0.429 110 R N 0.237 120.596 120.500 -0.236 0.000 2.070 110 R HA -0.118 4.226 4.340 0.007 0.000 0.233 110 R C 2.505 178.598 176.300 -0.344 0.000 1.137 110 R CA 1.185 57.124 56.100 -0.267 0.000 0.945 110 R CB -0.884 29.225 30.300 -0.319 0.000 0.845 110 R HN 0.350 nan 8.270 nan 0.000 0.430 111 L N 1.058 121.997 121.223 -0.474 0.000 2.021 111 L HA -0.248 4.096 4.340 0.007 0.000 0.215 111 L C 2.554 179.264 176.870 -0.267 0.000 1.074 111 L CA 1.718 56.341 54.840 -0.360 0.000 0.760 111 L CB -0.496 41.394 42.059 -0.282 0.000 0.889 111 L HN 0.204 nan 8.230 nan 0.000 0.433 112 K N -0.316 119.877 120.400 -0.345 0.000 2.147 112 K HA -0.166 4.159 4.320 0.007 0.000 0.205 112 K C 1.658 178.133 176.600 -0.208 0.000 1.049 112 K CA 1.376 57.480 56.287 -0.305 0.000 0.936 112 K CB -0.123 32.102 32.500 -0.459 0.000 0.722 112 K HN 0.309 nan 8.250 nan 0.000 0.446 113 D N 0.769 121.049 120.400 -0.199 0.000 2.264 113 D HA -0.102 4.542 4.640 0.007 0.000 0.208 113 D C 1.679 177.917 176.300 -0.103 0.000 0.966 113 D CA 0.830 54.750 54.000 -0.135 0.000 0.864 113 D CB 0.040 40.770 40.800 -0.118 0.000 0.933 113 D HN 0.181 nan 8.370 nan 0.000 0.499 114 L N 0.097 121.251 121.223 -0.115 0.000 2.291 114 L HA -0.060 4.285 4.340 0.007 0.000 0.214 114 L C 0.578 177.412 176.870 -0.061 0.000 1.120 114 L CA 0.011 54.804 54.840 -0.078 0.000 0.799 114 L CB -0.088 41.920 42.059 -0.084 0.000 0.925 114 L HN -0.012 nan 8.230 nan 0.000 0.446 115 L N -0.193 120.985 121.223 -0.075 0.000 2.476 115 L HA 0.021 4.366 4.340 0.007 0.000 0.255 115 L C 0.604 177.446 176.870 -0.046 0.000 1.218 115 L CA 0.279 55.084 54.840 -0.058 0.000 0.819 115 L CB -0.143 41.876 42.059 -0.067 0.000 1.119 115 L HN -0.005 nan 8.230 nan 0.000 0.485 116 D N 1.099 121.478 120.400 -0.036 0.000 2.308 116 D HA 0.101 4.746 4.640 0.007 0.000 0.251 116 D C -1.858 174.422 176.300 -0.033 0.000 1.127 116 D CA -1.514 52.469 54.000 -0.029 0.000 0.876 116 D CB 1.907 42.694 40.800 -0.022 0.000 1.176 116 D HN 0.220 nan 8.370 nan 0.000 0.446 117 P HA -0.218 nan 4.420 nan 0.000 0.220 117 P C 1.060 178.343 177.300 -0.028 0.000 1.155 117 P CA 1.747 64.828 63.100 -0.032 0.000 0.880 117 P CB 0.155 31.839 31.700 -0.026 0.000 0.790 118 R N -1.515 118.971 120.500 -0.024 0.000 2.092 118 R HA -0.037 4.308 4.340 0.007 0.000 0.231 118 R C 2.194 178.481 176.300 -0.022 0.000 1.119 118 R CA 1.714 57.801 56.100 -0.021 0.000 0.970 118 R CB -1.594 28.695 30.300 -0.019 0.000 0.864 118 R HN 0.217 nan 8.270 nan 0.000 0.440 119 T N 1.002 115.541 114.554 -0.025 0.000 2.737 119 T HA -0.099 4.255 4.350 0.007 0.000 0.265 119 T C 1.822 176.506 174.700 -0.028 0.000 1.038 119 T CA 0.856 62.941 62.100 -0.025 0.000 1.144 119 T CB -0.154 68.697 68.868 -0.028 0.000 0.866 119 T HN 0.211 nan 8.240 nan 0.000 0.434 120 R N 1.030 121.506 120.500 -0.040 0.000 2.091 120 R HA -0.085 4.259 4.340 0.007 0.000 0.238 120 R C 2.542 178.815 176.300 -0.045 0.000 1.136 120 R CA 1.639 57.705 56.100 -0.056 0.000 0.959 120 R CB -0.533 29.723 30.300 -0.073 0.000 0.856 120 R HN 0.396 nan 8.270 nan 0.000 0.437 121 A N 0.347 123.147 122.820 -0.033 0.000 1.969 121 A HA -0.172 4.152 4.320 0.007 0.000 0.218 121 A C 1.943 179.522 177.584 -0.008 0.000 1.169 121 A CA 1.547 53.570 52.037 -0.023 0.000 0.635 121 A CB -0.320 18.669 19.000 -0.019 0.000 0.810 121 A HN 0.439 nan 8.150 nan 0.000 0.445 122 E N -0.147 120.052 120.200 -0.002 0.000 2.047 122 E HA -0.106 4.248 4.350 0.007 0.000 0.191 122 E C 1.810 178.430 176.600 0.034 0.000 0.987 122 E CA 1.510 57.920 56.400 0.016 0.000 0.799 122 E CB -0.203 29.502 29.700 0.009 0.000 0.752 122 E HN 0.280 nan 8.360 nan 0.000 0.449 123 V N 1.179 121.108 119.914 0.024 0.000 2.427 123 V HA -0.211 3.914 4.120 0.007 0.000 0.248 123 V C 2.061 178.190 176.094 0.059 0.000 1.051 123 V CA 2.009 64.337 62.300 0.047 0.000 1.048 123 V CB -0.609 31.235 31.823 0.036 0.000 0.666 123 V HN 0.275 nan 8.190 nan 0.000 0.456 124 E N 0.831 121.046 120.200 0.026 0.000 2.085 124 E HA -0.234 4.120 4.350 0.007 0.000 0.194 124 E C 2.356 178.957 176.600 0.003 0.000 0.994 124 E CA 1.475 57.889 56.400 0.023 0.000 0.801 124 E CB -0.329 29.364 29.700 -0.012 0.000 0.743 124 E HN 0.616 nan 8.360 nan 0.000 0.453 125 A N 0.793 123.611 122.820 -0.004 0.000 1.969 125 A HA -0.135 4.189 4.320 0.007 0.000 0.218 125 A C 2.081 179.632 177.584 -0.054 0.000 1.169 125 A CA 0.844 52.849 52.037 -0.053 0.000 0.635 125 A CB -0.311 18.696 19.000 0.011 0.000 0.810 125 A HN 0.111 nan 8.150 nan 0.000 0.445 126 L N -0.399 120.888 121.223 0.106 0.000 1.993 126 L HA 0.038 4.382 4.340 0.007 0.000 0.206 126 L C 2.834 179.822 176.870 0.197 0.000 1.074 126 L CA 1.974 56.963 54.840 0.248 0.000 0.746 126 L CB -0.888 41.277 42.059 0.176 0.000 0.896 126 L HN 0.333 nan 8.230 nan 0.000 0.435 127 A N -0.073 122.822 122.820 0.124 0.000 2.148 127 A HA -0.265 4.059 4.320 0.007 0.000 0.222 127 A C 2.288 179.905 177.584 0.056 0.000 1.161 127 A CA 1.960 54.063 52.037 0.110 0.000 0.662 127 A CB -0.779 18.332 19.000 0.185 0.000 0.799 127 A HN 0.633 nan 8.150 nan 0.000 0.466 128 R N -1.867 118.629 120.500 -0.007 0.000 2.057 128 R HA 0.013 4.357 4.340 0.007 0.000 0.224 128 R C 0.329 176.594 176.300 -0.058 0.000 1.136 128 R CA 0.342 56.394 56.100 -0.079 0.000 0.968 128 R CB -0.737 29.453 30.300 -0.184 0.000 0.863 128 R HN 0.374 nan 8.270 nan 0.000 0.433 129 Y N 2.471 122.778 120.300 0.012 0.000 2.960 129 Y HA -0.121 4.435 4.550 0.009 0.000 0.345 129 Y C 0.718 176.618 175.900 -0.001 0.000 1.277 129 Y CA 0.039 58.142 58.100 0.005 0.000 1.508 129 Y CB 0.089 38.552 38.460 0.005 0.000 1.317 129 Y HN 0.186 nan 8.280 nan 0.000 0.639 130 E N 2.368 122.679 120.200 0.184 0.000 2.415 130 E HA -0.089 4.265 4.350 0.007 0.000 0.263 130 E C 0.766 177.415 176.600 0.081 0.000 0.995 130 E CA 0.144 56.599 56.400 0.092 0.000 0.915 130 E CB 0.324 30.065 29.700 0.068 0.000 0.951 130 E HN 0.622 nan 8.360 nan 0.000 0.449 131 E N 2.284 122.514 120.200 0.050 0.000 2.516 131 E HA -0.147 4.207 4.350 0.007 0.000 0.199 131 E C -0.314 176.300 176.600 0.023 0.000 1.069 131 E CA 0.841 57.264 56.400 0.038 0.000 0.876 131 E CB -0.005 29.708 29.700 0.022 0.000 0.843 131 E HN 0.436 nan 8.360 nan 0.000 0.530 132 D N 0.048 120.460 120.400 0.021 0.000 2.593 132 D HA 0.156 4.800 4.640 0.007 0.000 0.241 132 D C -0.203 176.102 176.300 0.008 0.000 1.257 132 D CA -0.443 53.564 54.000 0.012 0.000 0.828 132 D CB 0.264 41.071 40.800 0.011 0.000 1.049 132 D HN 0.130 nan 8.370 nan 0.000 0.490 133 E N -0.521 119.683 120.200 0.006 0.000 2.393 133 E HA 0.600 4.954 4.350 0.007 0.000 0.265 133 E C 0.667 177.242 176.600 -0.043 0.000 0.941 133 E CA -1.135 55.260 56.400 -0.009 0.000 0.801 133 E CB 1.353 31.058 29.700 0.009 0.000 1.313 133 E HN -0.018 nan 8.360 nan 0.000 0.435 134 A N 0.840 123.617 122.820 -0.071 0.000 1.892 134 A HA -0.199 4.125 4.320 0.007 0.000 0.218 134 A C 2.014 179.485 177.584 -0.189 0.000 1.188 134 A CA 2.468 54.437 52.037 -0.114 0.000 0.631 134 A CB -1.477 17.449 19.000 -0.123 0.000 0.822 134 A HN 0.738 nan 8.150 nan 0.000 0.447 135 G N -0.799 107.814 108.800 -0.313 0.000 2.440 135 G HA2 -0.012 3.952 3.960 0.007 0.000 0.218 135 G HA3 -0.012 3.952 3.960 0.007 0.000 0.218 135 G C 1.402 176.180 174.900 -0.204 0.000 1.154 135 G CA 1.201 45.928 45.100 -0.621 0.000 0.767 135 G HN 0.867 nan 8.290 nan 0.000 0.552 136 G N -0.264 108.516 108.800 -0.033 0.000 2.848 136 G HA2 0.225 4.190 3.960 0.007 0.000 0.208 136 G HA3 0.225 4.190 3.960 0.007 0.000 0.208 136 G C 1.419 176.323 174.900 0.007 0.000 1.152 136 G CA 0.208 45.331 45.100 0.038 0.000 0.789 136 G HN 0.444 nan 8.290 nan 0.000 0.531 137 L N -0.363 120.842 121.223 -0.029 0.000 2.653 137 L HA 0.356 4.700 4.340 0.007 0.000 0.230 137 L C 1.684 178.539 176.870 -0.025 0.000 1.055 137 L CA -0.157 54.672 54.840 -0.020 0.000 0.880 137 L CB -0.108 41.936 42.059 -0.025 0.000 1.195 137 L HN 0.284 nan 8.230 nan 0.000 0.492 138 M N -0.650 118.916 119.600 -0.058 0.000 2.198 138 M HA 0.319 4.804 4.480 0.007 0.000 0.315 138 M C 0.062 176.361 176.300 -0.002 0.000 1.134 138 M CA 0.582 55.853 55.300 -0.049 0.000 1.171 138 M CB 0.796 33.330 32.600 -0.109 0.000 1.413 138 M HN -0.127 nan 8.290 nan 0.000 0.467 139 T N 0.128 114.701 114.554 0.032 0.000 2.893 139 T HA 0.567 4.922 4.350 0.007 0.000 0.293 139 T C -2.372 172.405 174.700 0.130 0.000 1.027 139 T CA -1.665 60.472 62.100 0.061 0.000 0.988 139 T CB 1.902 70.799 68.868 0.048 0.000 1.043 139 T HN 0.673 nan 8.240 nan 0.000 0.461 140 P HA 0.181 nan 4.420 nan 0.000 0.249 140 P C -0.099 177.118 177.300 -0.139 0.000 1.229 140 P CA 0.118 63.291 63.100 0.120 0.000 0.788 140 P CB 0.072 31.810 31.700 0.064 0.000 1.072 141 E N 0.790 120.961 120.200 -0.048 0.000 2.261 141 E HA 0.099 4.454 4.350 0.007 0.000 0.308 141 E C -0.197 176.371 176.600 -0.052 0.000 1.400 141 E CA -0.435 55.897 56.400 -0.114 0.000 1.542 141 E CB -0.605 29.064 29.700 -0.052 0.000 1.369 141 E HN 0.409 nan 8.360 nan 0.000 0.493 142 Y N -1.847 118.477 120.300 0.041 0.000 2.650 142 Y HA 0.649 5.203 4.550 0.007 0.000 0.331 142 Y C -0.174 175.787 175.900 0.103 0.000 1.082 142 Y CA -1.906 56.243 58.100 0.083 0.000 1.171 142 Y CB 0.449 38.981 38.460 0.120 0.000 1.326 142 Y HN -0.146 nan 8.280 nan 0.000 0.513 143 V N -0.598 119.544 119.914 0.380 0.000 2.448 143 V HA 0.985 5.109 4.120 0.007 0.000 0.295 143 V C -0.345 176.047 176.094 0.496 0.000 1.025 143 V CA -0.820 61.682 62.300 0.336 0.000 0.859 143 V CB 0.348 32.277 31.823 0.177 0.000 0.988 143 V HN 1.257 nan 8.190 nan 0.000 0.431 144 A N 4.357 127.458 122.820 0.467 0.000 2.401 144 A HA 1.028 5.353 4.320 0.007 0.000 0.310 144 A C -0.385 177.292 177.584 0.155 0.000 1.075 144 A CA -0.217 52.024 52.037 0.341 0.000 0.746 144 A CB 2.132 21.361 19.000 0.383 0.000 1.277 144 A HN 2.230 nan 8.150 nan 0.000 0.425 145 V N -1.219 118.740 119.914 0.074 0.000 3.156 145 V HA 0.818 4.942 4.120 0.007 0.000 0.310 145 V C -0.756 175.321 176.094 -0.028 0.000 1.234 145 V CA -1.341 60.930 62.300 -0.049 0.000 1.065 145 V CB 1.648 33.450 31.823 -0.035 0.000 1.088 145 V HN 0.873 nan 8.190 nan 0.000 0.451 146 R N 0.853 121.318 120.500 -0.058 0.000 2.596 146 R HA 0.448 4.792 4.340 0.007 0.000 0.267 146 R C 1.075 177.362 176.300 -0.022 0.000 1.026 146 R CA -0.021 56.058 56.100 -0.035 0.000 1.087 146 R CB 1.028 31.299 30.300 -0.049 0.000 1.132 146 R HN 1.030 nan 8.270 nan 0.000 0.531 147 E N -0.151 120.043 120.200 -0.011 0.000 2.435 147 E HA 0.016 4.371 4.350 0.007 0.000 0.195 147 E C 1.140 177.735 176.600 -0.008 0.000 1.029 147 E CA 0.818 57.215 56.400 -0.005 0.000 0.865 147 E CB 0.079 29.781 29.700 0.002 0.000 0.833 147 E HN 0.749 nan 8.360 nan 0.000 0.510 148 G N 0.983 109.774 108.800 -0.015 0.000 2.623 148 G HA2 0.054 4.019 3.960 0.007 0.000 0.214 148 G HA3 0.054 4.019 3.960 0.007 0.000 0.214 148 G C 0.711 175.601 174.900 -0.017 0.000 1.138 148 G CA -0.316 44.776 45.100 -0.014 0.000 0.794 148 G HN 0.075 nan 8.290 nan 0.000 0.535 149 M N 1.990 121.575 119.600 -0.025 0.000 2.248 149 M HA 0.228 4.713 4.480 0.007 0.000 0.337 149 M C 1.150 177.443 176.300 -0.012 0.000 1.121 149 M CA -0.038 55.246 55.300 -0.027 0.000 1.155 149 M CB 0.842 33.414 32.600 -0.047 0.000 1.514 149 M HN 0.153 nan 8.290 nan 0.000 0.452 150 T N -1.012 113.538 114.554 -0.006 0.000 2.824 150 T HA 0.295 4.649 4.350 0.007 0.000 0.277 150 T C 1.042 175.747 174.700 0.009 0.000 0.975 150 T CA -1.116 60.985 62.100 0.002 0.000 0.966 150 T CB 0.874 69.744 68.868 0.003 0.000 1.054 150 T HN 0.412 nan 8.240 nan 0.000 0.533 151 V N 0.799 120.720 119.914 0.012 0.000 2.358 151 V HA -0.074 4.050 4.120 0.007 0.000 0.246 151 V C 2.885 178.994 176.094 0.025 0.000 1.047 151 V CA 2.295 64.605 62.300 0.017 0.000 1.035 151 V CB -1.111 30.719 31.823 0.012 0.000 0.658 151 V HN 1.022 nan 8.190 nan 0.000 0.452 152 E N 0.936 121.148 120.200 0.020 0.000 2.058 152 E HA -0.261 4.093 4.350 0.007 0.000 0.194 152 E C 2.055 178.676 176.600 0.036 0.000 0.997 152 E CA 1.995 58.409 56.400 0.024 0.000 0.801 152 E CB -0.277 29.433 29.700 0.017 0.000 0.746 152 E HN 0.681 nan 8.360 nan 0.000 0.450 153 E N -0.732 119.487 120.200 0.031 0.000 2.110 153 E HA -0.129 4.226 4.350 0.007 0.000 0.193 153 E C 2.122 178.771 176.600 0.083 0.000 0.988 153 E CA 1.260 57.684 56.400 0.039 0.000 0.804 153 E CB 0.036 29.740 29.700 0.006 0.000 0.745 153 E HN 0.132 nan 8.360 nan 0.000 0.458 154 V N 1.087 121.050 119.914 0.080 0.000 2.379 154 V HA -0.214 3.910 4.120 0.007 0.000 0.245 154 V C 2.203 178.398 176.094 0.169 0.000 1.044 154 V CA 1.285 63.674 62.300 0.149 0.000 1.036 154 V CB -0.306 31.574 31.823 0.096 0.000 0.664 154 V HN 0.272 nan 8.190 nan 0.000 0.453 155 L N -0.274 121.003 121.223 0.091 0.000 2.017 155 L HA -0.199 4.146 4.340 0.007 0.000 0.208 155 L C 2.728 179.633 176.870 0.060 0.000 1.073 155 L CA 2.002 56.877 54.840 0.058 0.000 0.745 155 L CB -0.584 41.496 42.059 0.034 0.000 0.894 155 L HN 0.297 nan 8.230 nan 0.000 0.432 156 R N -0.025 120.522 120.500 0.077 0.000 2.080 156 R HA -0.266 4.078 4.340 0.007 0.000 0.236 156 R C 2.399 178.766 176.300 0.112 0.000 1.137 156 R CA 2.048 58.193 56.100 0.075 0.000 0.943 156 R CB -0.588 29.757 30.300 0.073 0.000 0.846 156 R HN 0.192 nan 8.270 nan 0.000 0.431 157 F N 1.056 121.001 119.950 -0.008 0.000 2.043 157 F HA -0.238 4.293 4.527 0.007 0.000 0.297 157 F C 1.743 177.534 175.800 -0.015 0.000 1.121 157 F CA 1.538 59.532 58.000 -0.010 0.000 1.199 157 F CB -0.740 38.256 39.000 -0.007 0.000 0.968 157 F HN 0.065 nan 8.300 nan 0.000 0.478 158 L N 0.928 122.031 121.223 -0.201 0.000 2.043 158 L HA -0.229 4.115 4.340 0.007 0.000 0.212 158 L C 2.611 179.333 176.870 -0.246 0.000 1.075 158 L CA 1.768 56.418 54.840 -0.318 0.000 0.752 158 L CB -1.171 40.821 42.059 -0.111 0.000 0.891 158 L HN 0.156 nan 8.230 nan 0.000 0.432 159 R N -1.213 119.208 120.500 -0.132 0.000 2.103 159 R HA -0.202 4.143 4.340 0.007 0.000 0.242 159 R C 2.366 178.590 176.300 -0.127 0.000 1.142 159 R CA 1.554 57.595 56.100 -0.098 0.000 0.960 159 R CB -0.425 29.846 30.300 -0.047 0.000 0.858 159 R HN 0.347 nan 8.270 nan 0.000 0.439 160 R N 0.494 120.902 120.500 -0.153 0.000 2.090 160 R HA -0.034 4.310 4.340 0.007 0.000 0.228 160 R C 1.959 178.126 176.300 -0.221 0.000 1.110 160 R CA 1.345 57.359 56.100 -0.143 0.000 0.973 160 R CB -0.058 30.195 30.300 -0.079 0.000 0.869 160 R HN 0.214 nan 8.270 nan 0.000 0.440 161 A N 0.427 123.001 122.820 -0.409 0.000 2.072 161 A HA 0.152 4.476 4.320 0.007 0.000 0.216 161 A C 2.183 179.601 177.584 -0.276 0.000 1.156 161 A CA 0.912 52.698 52.037 -0.419 0.000 0.701 161 A CB -0.285 18.245 19.000 -0.782 0.000 0.816 161 A HN 0.475 nan 8.150 nan 0.000 0.458 162 A N 1.346 124.022 122.820 -0.241 0.000 1.881 162 A HA -0.171 4.153 4.320 0.007 0.000 0.219 162 A C 0.293 177.794 177.584 -0.138 0.000 1.215 162 A CA 2.211 54.141 52.037 -0.179 0.000 0.648 162 A CB -1.990 16.925 19.000 -0.142 0.000 0.832 162 A HN 0.433 nan 8.150 nan 0.000 0.455 163 P HA -0.162 nan 4.420 nan 0.000 0.218 163 P C 0.456 177.708 177.300 -0.080 0.000 1.150 163 P CA 1.758 64.808 63.100 -0.083 0.000 0.841 163 P CB -0.076 31.582 31.700 -0.071 0.000 0.784 164 D N -1.966 118.377 120.400 -0.094 0.000 2.423 164 D HA 0.135 4.779 4.640 0.007 0.000 0.212 164 D C 0.886 177.133 176.300 -0.088 0.000 1.060 164 D CA 0.060 54.010 54.000 -0.083 0.000 0.872 164 D CB -0.136 40.615 40.800 -0.082 0.000 1.012 164 D HN 0.065 nan 8.370 nan 0.000 0.503 165 A N 1.543 124.297 122.820 -0.109 0.000 2.498 165 A HA 0.013 4.337 4.320 0.007 0.000 0.239 165 A C 1.361 178.903 177.584 -0.070 0.000 1.068 165 A CA 0.055 52.034 52.037 -0.096 0.000 0.766 165 A CB 0.777 19.705 19.000 -0.121 0.000 1.003 165 A HN -0.060 nan 8.150 nan 0.000 0.497 166 E N 0.784 120.967 120.200 -0.029 0.000 2.110 166 E HA -0.048 4.307 4.350 0.007 0.000 0.193 166 E C 0.696 177.277 176.600 -0.032 0.000 0.988 166 E CA 1.937 58.333 56.400 -0.006 0.000 0.804 166 E CB 0.090 29.815 29.700 0.042 0.000 0.745 166 E HN 0.797 nan 8.360 nan 0.000 0.458 167 T N -1.731 112.793 114.554 -0.050 0.000 2.786 167 T HA 0.379 4.734 4.350 0.007 0.000 0.316 167 T C -0.748 173.844 174.700 -0.179 0.000 1.503 167 T CA -0.296 61.707 62.100 -0.162 0.000 1.019 167 T CB 0.682 69.526 68.868 -0.039 0.000 1.415 167 T HN 0.154 nan 8.240 nan 0.000 0.496 168 I N 0.802 121.145 120.570 -0.379 0.000 4.160 168 I HA 0.337 4.512 4.170 0.007 0.000 0.325 168 I C 0.363 176.366 176.117 -0.190 0.000 1.455 168 I CA -0.093 61.065 61.300 -0.237 0.000 1.142 168 I CB -1.223 36.639 38.000 -0.229 0.000 1.262 168 I HN 0.752 nan 8.210 nan 0.000 0.483 169 Y N 0.818 121.066 120.300 -0.087 0.000 2.395 169 Y HA 0.091 4.644 4.550 0.005 0.000 0.293 169 Y C 0.156 175.640 175.900 -0.694 0.000 1.123 169 Y CA 0.521 58.451 58.100 -0.283 0.000 1.227 169 Y CB 0.192 38.557 38.460 -0.158 0.000 1.012 169 Y HN 0.098 nan 8.280 nan 0.000 0.552 170 Y N 0.208 120.531 120.300 0.039 0.000 2.326 170 Y HA 0.410 4.967 4.550 0.011 0.000 0.329 170 Y C -1.028 174.681 175.900 -0.317 0.000 0.973 170 Y CA -1.384 56.620 58.100 -0.160 0.000 1.162 170 Y CB 0.942 39.299 38.460 -0.171 0.000 1.147 170 Y HN -0.198 nan 8.280 nan 0.000 0.456 171 I N 4.323 124.706 120.570 -0.311 0.000 2.330 171 I HA 0.285 4.460 4.170 0.007 0.000 0.289 171 I C -0.714 175.176 176.117 -0.379 0.000 1.001 171 I CA -0.830 60.340 61.300 -0.216 0.000 1.193 171 I CB 0.240 38.207 38.000 -0.054 0.000 1.345 171 I HN 0.421 nan 8.210 nan 0.000 0.461 172 Y N 4.664 125.015 120.300 0.085 0.000 2.301 172 Y HA 0.555 5.108 4.550 0.005 0.000 0.328 172 Y C 0.323 176.242 175.900 0.032 0.000 1.242 172 Y CA -0.617 57.498 58.100 0.025 0.000 1.323 172 Y CB 0.942 39.364 38.460 -0.063 0.000 1.266 172 Y HN 0.195 nan 8.280 nan 0.000 0.527 173 V N 3.788 123.790 119.914 0.147 0.000 2.459 173 V HA 0.609 4.733 4.120 0.007 0.000 0.295 173 V C -0.311 175.821 176.094 0.064 0.000 1.029 173 V CA -0.797 61.551 62.300 0.080 0.000 0.874 173 V CB 1.191 33.041 31.823 0.046 0.000 0.985 173 V HN 0.641 nan 8.190 nan 0.000 0.438 174 V N 0.934 120.874 119.914 0.043 0.000 3.155 174 V HA 0.909 5.033 4.120 0.007 0.000 0.313 174 V C -0.908 175.188 176.094 0.005 0.000 1.162 174 V CA -0.793 61.518 62.300 0.019 0.000 1.048 174 V CB 2.261 34.100 31.823 0.028 0.000 1.092 174 V HN 0.835 nan 8.190 nan 0.000 0.447 175 D N -0.908 119.489 120.400 -0.005 0.000 2.592 175 D HA 0.367 5.012 4.640 0.007 0.000 0.259 175 D C 0.678 176.973 176.300 -0.009 0.000 1.144 175 D CA -0.487 53.507 54.000 -0.009 0.000 1.080 175 D CB 0.959 41.752 40.800 -0.011 0.000 1.225 175 D HN 0.626 nan 8.370 nan 0.000 0.619 176 E N -0.899 119.294 120.200 -0.011 0.000 2.233 176 E HA -0.228 4.126 4.350 0.007 0.000 0.199 176 E C 0.956 177.551 176.600 -0.008 0.000 1.004 176 E CA 1.393 57.787 56.400 -0.011 0.000 0.819 176 E CB -0.044 29.649 29.700 -0.011 0.000 0.738 176 E HN 0.216 nan 8.360 nan 0.000 0.478 177 K N -1.146 119.248 120.400 -0.010 0.000 2.404 177 K HA 0.132 4.456 4.320 0.007 0.000 0.194 177 K C 0.843 177.437 176.600 -0.010 0.000 1.023 177 K CA 0.640 56.920 56.287 -0.011 0.000 1.094 177 K CB 0.788 33.279 32.500 -0.015 0.000 0.841 177 K HN 0.213 nan 8.250 nan 0.000 0.523 178 G N 2.046 110.842 108.800 -0.007 0.000 2.136 178 G HA2 -0.311 3.654 3.960 0.007 0.000 0.242 178 G HA3 -0.311 3.654 3.960 0.007 0.000 0.242 178 G C -0.386 174.499 174.900 -0.026 0.000 0.989 178 G CA 0.269 45.368 45.100 -0.001 0.000 0.682 178 G HN 0.347 nan 8.290 nan 0.000 0.522 179 R N -0.073 120.403 120.500 -0.040 0.000 2.428 179 R HA 0.642 4.986 4.340 0.007 0.000 0.294 179 R C 0.358 176.612 176.300 -0.077 0.000 1.000 179 R CA -1.151 54.905 56.100 -0.075 0.000 0.960 179 R CB 1.483 31.737 30.300 -0.077 0.000 1.076 179 R HN 0.194 nan 8.270 nan 0.000 0.475 180 L N 3.294 124.441 121.223 -0.127 0.000 2.700 180 L HA -0.069 4.276 4.340 0.007 0.000 0.272 180 L C 0.856 177.692 176.870 -0.057 0.000 1.176 180 L CA 0.462 55.238 54.840 -0.107 0.000 0.961 180 L CB 0.494 42.434 42.059 -0.199 0.000 1.249 180 L HN 0.685 nan 8.230 nan 0.000 0.487 181 K N 2.878 123.275 120.400 -0.005 0.000 2.335 181 K HA 0.311 4.636 4.320 0.007 0.000 0.195 181 K C 0.533 177.157 176.600 0.041 0.000 1.058 181 K CA 0.590 56.885 56.287 0.012 0.000 0.988 181 K CB 1.133 33.640 32.500 0.012 0.000 0.880 181 K HN 0.800 nan 8.250 nan 0.000 0.513 182 G N -0.387 108.453 108.800 0.067 0.000 2.321 182 G HA2 0.312 4.276 3.960 0.007 0.000 0.296 182 G HA3 0.312 4.276 3.960 0.007 0.000 0.296 182 G C -1.915 173.052 174.900 0.113 0.000 1.287 182 G CA -0.363 44.788 45.100 0.084 0.000 0.846 182 G HN -0.073 nan 8.290 nan 0.000 0.508 183 V N -0.533 119.422 119.914 0.067 0.000 2.962 183 V HA 0.924 5.048 4.120 0.007 0.000 0.313 183 V C -1.446 174.624 176.094 -0.042 0.000 1.099 183 V CA -0.703 61.581 62.300 -0.027 0.000 0.971 183 V CB 1.878 33.699 31.823 -0.003 0.000 1.028 183 V HN 1.163 nan 8.190 nan 0.000 0.430 184 L N 3.898 125.049 121.223 -0.120 0.000 2.415 184 L HA 0.895 5.239 4.340 0.007 0.000 0.256 184 L C -0.400 176.398 176.870 -0.120 0.000 1.010 184 L CA 0.179 54.977 54.840 -0.071 0.000 0.826 184 L CB 2.516 44.538 42.059 -0.063 0.000 1.405 184 L HN 0.911 nan 8.230 nan 0.000 0.410 185 S N 1.761 117.390 115.700 -0.120 0.000 2.566 185 S HA 0.441 4.915 4.470 0.007 0.000 0.298 185 S C 0.484 174.971 174.600 -0.189 0.000 1.083 185 S CA -0.609 57.424 58.200 -0.278 0.000 0.978 185 S CB 1.430 64.482 63.200 -0.247 0.000 1.073 185 S HN 0.696 nan 8.310 nan 0.000 0.491 186 L N 1.755 122.853 121.223 -0.208 0.000 2.131 186 L HA 0.094 4.439 4.340 0.007 0.000 0.210 186 L C 2.578 179.408 176.870 -0.067 0.000 1.092 186 L CA 1.733 56.528 54.840 -0.074 0.000 0.759 186 L CB -0.996 41.091 42.059 0.047 0.000 0.903 186 L HN 0.967 nan 8.230 nan 0.000 0.435 187 R N -0.484 119.953 120.500 -0.104 0.000 2.070 187 R HA -0.170 4.175 4.340 0.007 0.000 0.233 187 R C 1.913 178.188 176.300 -0.041 0.000 1.137 187 R CA 1.984 58.042 56.100 -0.070 0.000 0.945 187 R CB -0.362 29.895 30.300 -0.071 0.000 0.845 187 R HN 0.435 nan 8.270 nan 0.000 0.430 188 D N 0.822 121.199 120.400 -0.038 0.000 2.104 188 D HA -0.200 4.444 4.640 0.007 0.000 0.194 188 D C 2.097 178.388 176.300 -0.015 0.000 0.994 188 D CA 1.284 55.273 54.000 -0.017 0.000 0.830 188 D CB -0.266 40.528 40.800 -0.009 0.000 0.959 188 D HN 0.305 nan 8.370 nan 0.000 0.452 189 L N 0.708 121.919 121.223 -0.021 0.000 2.043 189 L HA -0.190 4.154 4.340 0.007 0.000 0.212 189 L C 2.617 179.484 176.870 -0.005 0.000 1.075 189 L CA 0.863 55.698 54.840 -0.009 0.000 0.752 189 L CB -0.366 41.689 42.059 -0.007 0.000 0.891 189 L HN 0.033 nan 8.230 nan 0.000 0.432 190 I N -0.469 120.095 120.570 -0.010 0.000 2.394 190 I HA -0.210 3.964 4.170 0.007 0.000 0.251 190 I C 2.267 178.381 176.117 -0.005 0.000 1.136 190 I CA 1.199 62.496 61.300 -0.006 0.000 1.425 190 I CB -0.128 37.865 38.000 -0.011 0.000 1.079 190 I HN 0.218 nan 8.210 nan 0.000 0.425 191 V N -1.559 118.351 119.914 -0.006 0.000 3.354 191 V HA 0.348 4.472 4.120 0.007 0.000 0.258 191 V C 1.246 177.339 176.094 -0.000 0.000 1.159 191 V CA 0.051 62.348 62.300 -0.004 0.000 1.125 191 V CB -0.964 30.857 31.823 -0.004 0.000 0.774 191 V HN 0.161 nan 8.190 nan 0.000 0.464 192 A N 1.219 124.039 122.820 0.000 0.000 2.366 192 A HA 0.396 4.721 4.320 0.007 0.000 0.249 192 A C -0.049 177.537 177.584 0.004 0.000 1.084 192 A CA 0.171 52.209 52.037 0.003 0.000 0.794 192 A CB 0.061 19.063 19.000 0.003 0.000 1.034 192 A HN 0.572 nan 8.150 nan 0.000 0.491 193 D N 1.008 121.411 120.400 0.004 0.000 2.390 193 D HA 0.234 4.878 4.640 0.007 0.000 0.249 193 D C -1.169 175.134 176.300 0.006 0.000 1.144 193 D CA -1.227 52.775 54.000 0.005 0.000 0.880 193 D CB 0.848 41.651 40.800 0.004 0.000 1.182 193 D HN 0.202 nan 8.370 nan 0.000 0.451 194 P HA -0.188 nan 4.420 nan 0.000 0.220 194 P C 0.606 177.910 177.300 0.007 0.000 1.144 194 P CA 1.158 64.263 63.100 0.008 0.000 0.800 194 P CB 0.199 31.904 31.700 0.008 0.000 0.772 195 R N -0.875 119.628 120.500 0.006 0.000 2.246 195 R HA 0.103 4.448 4.340 0.007 0.000 0.199 195 R C 0.748 177.050 176.300 0.004 0.000 0.984 195 R CA 0.290 56.392 56.100 0.005 0.000 1.015 195 R CB -0.627 29.675 30.300 0.004 0.000 0.930 195 R HN 0.158 nan 8.270 nan 0.000 0.475 196 T N 2.284 116.841 114.554 0.005 0.000 2.928 196 T HA 0.064 4.419 4.350 0.007 0.000 0.305 196 T C 0.532 175.235 174.700 0.004 0.000 1.035 196 T CA -0.077 62.026 62.100 0.005 0.000 1.145 196 T CB 0.752 69.623 68.868 0.006 0.000 0.963 196 T HN 0.003 nan 8.240 nan 0.000 0.545 197 R N 2.221 122.723 120.500 0.004 0.000 2.582 197 R HA 0.195 4.539 4.340 0.007 0.000 0.271 197 R C 1.373 177.676 176.300 0.004 0.000 1.078 197 R CA -0.496 55.605 56.100 0.002 0.000 1.127 197 R CB 0.274 30.575 30.300 0.002 0.000 1.038 197 R HN 0.432 nan 8.270 nan 0.000 0.500 198 V N 1.735 121.650 119.914 0.003 0.000 2.515 198 V HA -0.203 3.921 4.120 0.007 0.000 0.250 198 V C 2.143 178.242 176.094 0.007 0.000 1.058 198 V CA 2.257 64.560 62.300 0.004 0.000 1.064 198 V CB -0.578 31.246 31.823 0.002 0.000 0.675 198 V HN 0.876 nan 8.190 nan 0.000 0.461 199 A N -0.634 122.190 122.820 0.007 0.000 2.066 199 A HA -0.108 4.217 4.320 0.007 0.000 0.218 199 A C 1.966 179.558 177.584 0.013 0.000 1.157 199 A CA 1.051 53.095 52.037 0.011 0.000 0.670 199 A CB -0.219 18.786 19.000 0.009 0.000 0.804 199 A HN 0.501 nan 8.150 nan 0.000 0.453 200 E N -0.557 119.649 120.200 0.011 0.000 2.489 200 E HA 0.066 4.420 4.350 0.007 0.000 0.193 200 E C 0.901 177.510 176.600 0.014 0.000 1.057 200 E CA 0.295 56.702 56.400 0.012 0.000 0.866 200 E CB 0.226 29.931 29.700 0.009 0.000 0.916 200 E HN 0.596 nan 8.360 nan 0.000 0.500 201 I N -0.145 120.434 120.570 0.014 0.000 4.607 201 I HA 0.083 4.257 4.170 0.007 0.000 0.324 201 I C 1.249 177.378 176.117 0.020 0.000 1.279 201 I CA 0.178 61.487 61.300 0.015 0.000 1.286 201 I CB -0.447 37.559 38.000 0.010 0.000 1.265 201 I HN 0.078 nan 8.210 nan 0.000 0.446 202 M N 1.070 120.682 119.600 0.020 0.000 2.207 202 M HA 0.221 4.705 4.480 0.007 0.000 0.311 202 M C 0.090 176.415 176.300 0.041 0.000 1.127 202 M CA 0.350 55.666 55.300 0.026 0.000 1.181 202 M CB 0.208 32.822 32.600 0.023 0.000 1.409 202 M HN 0.008 nan 8.290 nan 0.000 0.461 203 N N 2.411 121.144 118.700 0.054 0.000 2.527 203 N HA 0.356 5.101 4.740 0.007 0.000 0.236 203 N C -2.119 173.435 175.510 0.073 0.000 0.999 203 N CA -2.448 50.645 53.050 0.072 0.000 0.935 203 N CB 0.867 39.414 38.487 0.100 0.000 1.132 203 N HN 0.423 nan 8.380 nan 0.000 0.511 204 P HA -0.132 nan 4.420 nan 0.000 0.221 204 P C -0.282 177.065 177.300 0.079 0.000 1.145 204 P CA 1.094 64.232 63.100 0.063 0.000 0.795 204 P CB 0.283 32.013 31.700 0.051 0.000 0.775 205 K N 0.569 121.022 120.400 0.088 0.000 3.129 205 K HA 0.208 4.533 4.320 0.007 0.000 0.241 205 K C 0.105 176.772 176.600 0.110 0.000 1.239 205 K CA -0.446 55.900 56.287 0.098 0.000 1.239 205 K CB 0.010 32.567 32.500 0.095 0.000 1.347 205 K HN -0.062 nan 8.250 nan 0.000 0.435 206 V N 1.300 121.282 119.914 0.115 0.000 2.673 206 V HA 0.056 4.181 4.120 0.007 0.000 0.303 206 V C 0.120 176.260 176.094 0.077 0.000 1.046 206 V CA -0.472 61.890 62.300 0.104 0.000 1.126 206 V CB 0.666 32.568 31.823 0.132 0.000 0.934 206 V HN 0.245 nan 8.190 nan 0.000 0.487 207 V N 7.079 126.968 119.914 -0.041 0.000 2.567 207 V HA 0.763 4.887 4.120 0.007 0.000 0.289 207 V C -0.515 175.467 176.094 -0.185 0.000 1.049 207 V CA -0.137 62.036 62.300 -0.212 0.000 0.969 207 V CB 0.766 32.370 31.823 -0.365 0.000 0.995 207 V HN 1.130 nan 8.190 nan 0.000 0.471 208 Y N 2.550 122.750 120.300 -0.166 0.000 2.715 208 Y HA 0.936 5.491 4.550 0.008 0.000 0.331 208 Y C -0.915 174.894 175.900 -0.151 0.000 1.197 208 Y CA -1.371 56.617 58.100 -0.187 0.000 1.079 208 Y CB 1.548 39.902 38.460 -0.176 0.000 1.298 208 Y HN 0.553 nan 8.280 nan 0.000 0.477 209 V N 1.134 121.130 119.914 0.138 0.000 3.102 209 V HA 0.601 4.725 4.120 0.007 0.000 0.312 209 V C -0.529 175.627 176.094 0.105 0.000 1.135 209 V CA -1.284 61.052 62.300 0.060 0.000 1.022 209 V CB 2.080 33.878 31.823 -0.043 0.000 1.056 209 V HN 0.743 nan 8.190 nan 0.000 0.436 210 R N 0.669 121.201 120.500 0.052 0.000 2.596 210 R HA 0.372 4.716 4.340 0.007 0.000 0.267 210 R C 1.312 177.581 176.300 -0.052 0.000 1.026 210 R CA 0.242 56.350 56.100 0.014 0.000 1.087 210 R CB 0.983 31.303 30.300 0.033 0.000 1.132 210 R HN 0.977 nan 8.270 nan 0.000 0.531 211 T N -2.452 112.054 114.554 -0.080 0.000 2.962 211 T HA -0.133 4.221 4.350 0.007 0.000 0.270 211 T C 0.911 175.559 174.700 -0.085 0.000 1.088 211 T CA 1.403 63.401 62.100 -0.171 0.000 1.127 211 T CB -0.095 68.653 68.868 -0.201 0.000 0.883 211 T HN 0.633 nan 8.240 nan 0.000 0.493 212 D N 0.516 120.911 120.400 -0.010 0.000 2.369 212 D HA 0.033 4.678 4.640 0.007 0.000 0.211 212 D C 0.110 176.413 176.300 0.004 0.000 1.077 212 D CA -0.134 53.878 54.000 0.020 0.000 0.842 212 D CB -0.797 40.028 40.800 0.042 0.000 0.947 212 D HN 0.245 nan 8.370 nan 0.000 0.509 213 T N 1.608 116.156 114.554 -0.011 0.000 2.934 213 T HA -0.002 4.352 4.350 0.007 0.000 0.306 213 T C 0.010 174.703 174.700 -0.012 0.000 1.042 213 T CA 0.037 62.131 62.100 -0.011 0.000 1.145 213 T CB 0.786 69.642 68.868 -0.019 0.000 0.982 213 T HN 0.053 nan 8.240 nan 0.000 0.544 214 D N 1.479 121.876 120.400 -0.005 0.000 2.423 214 D HA 0.014 4.659 4.640 0.007 0.000 0.238 214 D C 1.621 177.917 176.300 -0.007 0.000 1.142 214 D CA 0.044 54.042 54.000 -0.003 0.000 0.884 214 D CB 0.743 41.543 40.800 0.001 0.000 1.199 214 D HN 0.657 nan 8.370 nan 0.000 0.438 215 Q N 1.419 121.216 119.800 -0.004 0.000 2.291 215 Q HA -0.187 4.158 4.340 0.007 0.000 0.205 215 Q C 1.220 177.220 176.000 0.000 0.000 0.970 215 Q CA 1.026 56.826 55.803 -0.004 0.000 0.876 215 Q CB 0.042 28.779 28.738 -0.001 0.000 0.935 215 Q HN 0.452 nan 8.270 nan 0.000 0.455 216 E N 1.456 121.657 120.200 0.002 0.000 2.047 216 E HA -0.220 4.135 4.350 0.007 0.000 0.191 216 E C 1.782 178.385 176.600 0.005 0.000 0.987 216 E CA 1.525 57.928 56.400 0.004 0.000 0.799 216 E CB 0.006 29.709 29.700 0.004 0.000 0.752 216 E HN 0.508 nan 8.360 nan 0.000 0.449 217 E N -0.414 119.787 120.200 0.001 0.000 2.110 217 E HA -0.128 4.227 4.350 0.007 0.000 0.193 217 E C 1.839 178.439 176.600 -0.001 0.000 0.988 217 E CA 1.093 57.493 56.400 0.000 0.000 0.804 217 E CB -0.138 29.558 29.700 -0.007 0.000 0.745 217 E HN 0.124 nan 8.360 nan 0.000 0.458 218 V N 0.717 120.628 119.914 -0.006 0.000 2.358 218 V HA -0.221 3.904 4.120 0.007 0.000 0.246 218 V C 2.365 178.466 176.094 0.011 0.000 1.047 218 V CA 1.727 64.023 62.300 -0.007 0.000 1.035 218 V CB -0.883 30.930 31.823 -0.017 0.000 0.658 218 V HN 0.478 nan 8.190 nan 0.000 0.452 219 A N 0.328 123.156 122.820 0.013 0.000 1.877 219 A HA -0.255 4.069 4.320 0.007 0.000 0.216 219 A C 2.425 180.025 177.584 0.028 0.000 1.186 219 A CA 2.073 54.122 52.037 0.021 0.000 0.620 219 A CB -0.584 18.426 19.000 0.015 0.000 0.822 219 A HN 0.505 nan 8.150 nan 0.000 0.443 220 R N -0.837 119.677 120.500 0.024 0.000 2.081 220 R HA -0.117 4.228 4.340 0.007 0.000 0.235 220 R C 1.980 178.314 176.300 0.057 0.000 1.131 220 R CA 1.707 57.825 56.100 0.031 0.000 0.960 220 R CB -0.437 29.877 30.300 0.024 0.000 0.856 220 R HN 0.382 nan 8.270 nan 0.000 0.436 221 L N 0.839 122.098 121.223 0.060 0.000 2.046 221 L HA -0.088 4.256 4.340 0.007 0.000 0.208 221 L C 2.444 179.398 176.870 0.140 0.000 1.077 221 L CA 1.729 56.627 54.840 0.096 0.000 0.747 221 L CB -0.359 41.711 42.059 0.018 0.000 0.896 221 L HN 0.276 nan 8.230 nan 0.000 0.432 222 M N -1.601 118.062 119.600 0.104 0.000 2.254 222 M HA -0.040 4.445 4.480 0.007 0.000 0.265 222 M C 2.009 178.352 176.300 0.071 0.000 1.066 222 M CA 1.587 56.962 55.300 0.124 0.000 1.123 222 M CB -0.111 32.545 32.600 0.093 0.000 1.388 222 M HN 0.260 nan 8.290 nan 0.000 0.425 223 A N -0.433 122.416 122.820 0.049 0.000 1.898 223 A HA -0.087 4.237 4.320 0.007 0.000 0.214 223 A C 1.728 179.307 177.584 -0.007 0.000 1.183 223 A CA 1.721 53.768 52.037 0.016 0.000 0.622 223 A CB -0.691 18.317 19.000 0.013 0.000 0.824 223 A HN 0.449 nan 8.150 nan 0.000 0.444 224 D N -1.009 119.403 120.400 0.021 0.000 2.084 224 D HA -0.115 4.529 4.640 0.007 0.000 0.196 224 D C 1.347 177.563 176.300 -0.141 0.000 0.985 224 D CA 1.391 55.368 54.000 -0.039 0.000 0.826 224 D CB -0.424 40.383 40.800 0.011 0.000 0.978 224 D HN 0.550 nan 8.370 nan 0.000 0.456 225 Y N 0.862 121.002 120.300 -0.267 0.000 2.583 225 Y HA 0.006 4.557 4.550 0.002 0.000 0.293 225 Y C 0.204 175.705 175.900 -0.665 0.000 1.157 225 Y CA 0.404 58.176 58.100 -0.546 0.000 1.315 225 Y CB 0.036 37.977 38.460 -0.865 0.000 1.021 225 Y HN -0.120 nan 8.280 nan 0.000 0.536 226 D N -1.194 119.060 120.400 -0.242 0.000 2.870 226 D HA -0.246 4.398 4.640 0.007 0.000 0.228 226 D C -0.418 175.807 176.300 -0.124 0.000 1.147 226 D CA 0.707 54.614 54.000 -0.155 0.000 0.757 226 D CB -1.824 38.897 40.800 -0.131 0.000 1.091 226 D HN 0.277 nan 8.370 nan 0.000 0.429 227 F N -0.030 119.925 119.950 0.008 0.000 2.406 227 F HA 0.221 4.751 4.527 0.004 0.000 0.327 227 F C 2.327 178.071 175.800 -0.094 0.000 1.153 227 F CA 0.393 58.334 58.000 -0.097 0.000 1.218 227 F CB 0.927 39.851 39.000 -0.127 0.000 1.215 227 F HN -0.117 nan 8.300 nan 0.000 0.570 228 T N -2.011 112.587 114.554 0.075 0.000 3.023 228 T HA 0.331 4.686 4.350 0.007 0.000 0.253 228 T C -0.098 174.623 174.700 0.035 0.000 1.038 228 T CA -0.051 62.092 62.100 0.073 0.000 0.962 228 T CB -0.107 68.846 68.868 0.143 0.000 1.018 228 T HN 0.203 nan 8.240 nan 0.000 0.521 229 V N 1.439 121.299 119.914 -0.089 0.000 2.777 229 V HA 0.656 4.780 4.120 0.007 0.000 0.306 229 V C -1.633 174.361 176.094 -0.168 0.000 1.112 229 V CA -1.021 61.240 62.300 -0.066 0.000 0.917 229 V CB 2.263 34.108 31.823 0.037 0.000 1.018 229 V HN 0.264 nan 8.190 nan 0.000 0.426 230 L N 7.246 128.395 121.223 -0.124 0.000 2.385 230 L HA 0.809 5.153 4.340 0.007 0.000 0.273 230 L C -2.550 174.141 176.870 -0.298 0.000 0.990 230 L CA -1.823 52.885 54.840 -0.222 0.000 0.821 230 L CB 2.906 44.886 42.059 -0.132 0.000 1.279 230 L HN 0.424 nan 8.230 nan 0.000 0.412 231 P HA 0.297 nan 4.420 nan 0.000 0.282 231 P C -1.356 175.744 177.300 -0.334 0.000 1.249 231 P CA -0.328 62.396 63.100 -0.625 0.000 0.806 231 P CB 1.710 32.839 31.700 -0.950 0.000 0.984 232 V N 3.252 122.961 119.914 -0.343 0.000 2.444 232 V HA 0.326 4.450 4.120 0.007 0.000 0.294 232 V C 0.756 176.706 176.094 -0.240 0.000 1.022 232 V CA -0.711 61.452 62.300 -0.229 0.000 0.850 232 V CB 1.542 33.233 31.823 -0.220 0.000 0.992 232 V HN 0.480 nan 8.190 nan 0.000 0.426 233 V N 1.283 121.082 119.914 -0.191 0.000 3.193 233 V HA 0.854 4.978 4.120 0.007 0.000 0.320 233 V C -0.152 175.868 176.094 -0.124 0.000 1.112 233 V CA -0.635 61.546 62.300 -0.198 0.000 1.026 233 V CB 1.936 33.582 31.823 -0.295 0.000 1.128 233 V HN 0.818 nan 8.190 nan 0.000 0.452 234 D N -0.540 119.805 120.400 -0.091 0.000 2.541 234 D HA 0.271 4.915 4.640 0.007 0.000 0.276 234 D C 0.704 176.985 176.300 -0.031 0.000 1.190 234 D CA -0.329 53.655 54.000 -0.027 0.000 1.095 234 D CB 0.401 41.209 40.800 0.014 0.000 1.173 234 D HN 0.611 nan 8.370 nan 0.000 0.604 235 E N -1.226 118.972 120.200 -0.003 0.000 2.427 235 E HA -0.057 4.297 4.350 0.007 0.000 0.196 235 E C 0.407 176.993 176.600 -0.022 0.000 1.028 235 E CA 0.575 56.971 56.400 -0.006 0.000 0.864 235 E CB 0.154 29.860 29.700 0.010 0.000 0.813 235 E HN 0.326 nan 8.360 nan 0.000 0.514 236 E N -0.892 119.288 120.200 -0.033 0.000 2.476 236 E HA 0.135 4.489 4.350 0.007 0.000 0.196 236 E C 0.686 177.243 176.600 -0.071 0.000 1.029 236 E CA 0.336 56.712 56.400 -0.040 0.000 0.896 236 E CB 1.053 30.737 29.700 -0.027 0.000 1.012 236 E HN 0.253 nan 8.360 nan 0.000 0.475 237 G N 1.469 110.202 108.800 -0.111 0.000 2.147 237 G HA2 -0.358 3.606 3.960 0.007 0.000 0.244 237 G HA3 -0.358 3.606 3.960 0.007 0.000 0.244 237 G C 0.026 174.818 174.900 -0.180 0.000 1.005 237 G CA 0.054 45.041 45.100 -0.188 0.000 0.713 237 G HN 0.191 nan 8.290 nan 0.000 0.515 238 R N -0.780 119.642 120.500 -0.129 0.000 2.407 238 R HA 0.576 4.921 4.340 0.007 0.000 0.303 238 R C 0.264 176.487 176.300 -0.129 0.000 0.981 238 R CA -1.074 54.963 56.100 -0.105 0.000 0.905 238 R CB 1.353 31.623 30.300 -0.051 0.000 1.099 238 R HN 0.181 nan 8.270 nan 0.000 0.459 239 L N 4.414 125.552 121.223 -0.142 0.000 2.562 239 L HA -0.020 4.324 4.340 0.007 0.000 0.271 239 L C 0.597 177.392 176.870 -0.124 0.000 1.167 239 L CA 0.598 55.307 54.840 -0.218 0.000 0.917 239 L CB 0.977 42.881 42.059 -0.258 0.000 1.187 239 L HN 0.681 nan 8.230 nan 0.000 0.482 240 V N 2.301 122.129 119.914 -0.144 0.000 3.477 240 V HA 0.825 4.949 4.120 0.007 0.000 0.297 240 V C 0.698 176.815 176.094 0.039 0.000 1.433 240 V CA 0.419 62.717 62.300 -0.003 0.000 1.052 240 V CB -0.447 31.378 31.823 0.004 0.000 0.895 240 V HN 1.008 nan 8.190 nan 0.000 0.438 241 G N 0.775 109.468 108.800 -0.178 0.000 0.000 241 G HA2 0.501 4.466 3.960 0.007 0.000 0.000 241 G HA3 0.501 4.466 3.960 0.007 0.000 0.000 241 G C -1.684 173.044 174.900 -0.287 0.000 0.000 241 G CA -0.247 44.801 45.100 -0.087 0.000 0.000 241 G HN 0.877 nan 8.290 nan 0.000 0.000 242 I N -2.469 118.042 120.570 -0.100 0.000 2.828 242 I HA 0.883 5.057 4.170 0.007 0.000 0.302 242 I C -0.871 175.211 176.117 -0.058 0.000 1.101 242 I CA -1.459 59.754 61.300 -0.145 0.000 1.031 242 I CB 2.251 40.219 38.000 -0.052 0.000 1.231 242 I HN 0.387 nan 8.210 nan 0.000 0.427 243 V N 2.335 122.207 119.914 -0.070 0.000 2.513 243 V HA 0.560 4.684 4.120 0.007 0.000 0.299 243 V C 0.287 176.381 176.094 0.000 0.000 1.035 243 V CA -0.274 62.007 62.300 -0.032 0.000 0.889 243 V CB 1.942 33.738 31.823 -0.046 0.000 0.988 243 V HN 0.981 nan 8.190 nan 0.000 0.440 244 T N 0.879 115.450 114.554 0.028 0.000 2.925 244 T HA 0.424 4.778 4.350 0.007 0.000 0.285 244 T C 0.922 175.653 174.700 0.050 0.000 1.021 244 T CA -0.352 61.779 62.100 0.053 0.000 1.042 244 T CB 1.872 70.784 68.868 0.074 0.000 1.037 244 T HN 0.285 nan 8.240 nan 0.000 0.481 245 V N 1.675 121.627 119.914 0.063 0.000 2.469 245 V HA -0.186 3.938 4.120 0.007 0.000 0.251 245 V C 2.351 178.478 176.094 0.055 0.000 1.064 245 V CA 2.705 65.040 62.300 0.059 0.000 1.066 245 V CB -1.002 30.862 31.823 0.069 0.000 0.667 245 V HN 1.050 nan 8.190 nan 0.000 0.461 246 D N -0.912 119.526 120.400 0.064 0.000 2.158 246 D HA -0.257 4.387 4.640 0.007 0.000 0.197 246 D C 1.549 177.882 176.300 0.055 0.000 0.995 246 D CA 1.812 55.849 54.000 0.062 0.000 0.846 246 D CB -0.665 40.181 40.800 0.076 0.000 0.941 246 D HN 0.481 nan 8.370 nan 0.000 0.456 247 D N 0.145 120.574 120.400 0.050 0.000 2.317 247 D HA -0.020 4.624 4.640 0.007 0.000 0.211 247 D C 2.195 178.513 176.300 0.031 0.000 0.966 247 D CA 0.183 54.207 54.000 0.040 0.000 0.876 247 D CB 0.512 41.331 40.800 0.031 0.000 0.927 247 D HN 0.192 nan 8.370 nan 0.000 0.519 248 V N 0.929 120.862 119.914 0.031 0.000 2.535 248 V HA -0.080 4.044 4.120 0.007 0.000 0.246 248 V C 2.518 178.628 176.094 0.025 0.000 1.045 248 V CA 0.516 62.831 62.300 0.025 0.000 1.058 248 V CB -0.070 31.770 31.823 0.028 0.000 0.689 248 V HN 0.163 nan 8.190 nan 0.000 0.461 249 L N -0.172 121.069 121.223 0.029 0.000 2.079 249 L HA -0.218 4.127 4.340 0.007 0.000 0.210 249 L C 2.286 179.169 176.870 0.022 0.000 1.081 249 L CA 1.659 56.514 54.840 0.025 0.000 0.752 249 L CB -0.347 41.727 42.059 0.026 0.000 0.896 249 L HN 0.396 nan 8.230 nan 0.000 0.433 250 D N -0.855 119.561 120.400 0.027 0.000 2.183 250 D HA -0.137 4.508 4.640 0.007 0.000 0.203 250 D C 2.165 178.477 176.300 0.021 0.000 0.969 250 D CA 1.629 55.645 54.000 0.026 0.000 0.842 250 D CB 0.013 40.836 40.800 0.037 0.000 0.957 250 D HN 0.385 nan 8.370 nan 0.000 0.484 251 V N -1.004 118.922 119.914 0.020 0.000 2.867 251 V HA -0.077 4.048 4.120 0.007 0.000 0.260 251 V C 0.793 176.895 176.094 0.014 0.000 1.099 251 V CA 0.177 62.486 62.300 0.016 0.000 1.122 251 V CB -0.397 31.434 31.823 0.013 0.000 0.708 251 V HN 0.079 nan 8.190 nan 0.000 0.490 252 L N 0.000 121.232 121.223 0.014 0.000 2.949 252 L HA 0.000 4.344 4.340 0.007 0.000 0.249 252 L CA 0.000 54.847 54.840 0.012 0.000 0.813 252 L CB 0.000 42.065 42.059 0.011 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502