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 3c3q_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFISVQLKK TSEVDLAKPL VKFIQQTYPS GGEEQAQYCR AAEELSKLRR DATA SEQUENCE AAVGRPLDKH EGALETLLRY YDQICSIEPK FPFSENQICL TFTWKDAFDK DATA SEQUENCE GSLFGGSVKL ALASLGYEKS CVLFNCAALA SQIAAEQNLD NDEGLKIAAK DATA SEQUENCE HYQFASGAFL HIKETVLSAL SREPTVDISP DTVGTLSLIM LAQAQEVFFL DATA SEQUENCE KATRDKMKDA IIAKLANQAA DYFGDAFKQC QYKDTLPKEV FPVLAAKHCI DATA SEQUENCE MQANAEYHQS ILAKQQKKFG EEIARLQHAA ELIKTVASRY DEYVNVKDFS DATA SEQUENCE DKINRALAAA KKDNDFIYHD RVPDLKDLDP IGKATLVKST PVNVPISQKF DATA SEQUENCE TDLFEKM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.083 52.037 0.077 0.000 0.836 2 A CB 0.000 19.193 19.000 0.322 0.000 0.831 3 T N 2.936 117.371 114.554 -0.198 0.000 3.060 3 T HA 0.541 4.888 4.350 -0.006 0.000 0.367 3 T C -0.819 173.739 174.700 -0.236 0.000 1.229 3 T CA 0.111 62.139 62.100 -0.120 0.000 1.104 3 T CB -0.536 68.278 68.868 -0.091 0.000 1.083 3 T HN 0.367 nan 8.240 nan 0.000 0.524 4 F N 2.036 122.041 119.950 0.092 0.000 2.421 4 F HA 0.551 5.074 4.527 -0.005 0.000 0.337 4 F C 0.648 176.527 175.800 0.132 0.000 1.105 4 F CA -1.267 56.810 58.000 0.128 0.000 1.049 4 F CB 0.913 40.040 39.000 0.213 0.000 1.139 4 F HN 0.341 nan 8.300 nan 0.000 0.479 5 I N 2.791 123.539 120.570 0.297 0.000 2.441 5 I HA 0.287 4.454 4.170 -0.006 0.000 0.287 5 I C 0.068 176.360 176.117 0.293 0.000 1.049 5 I CA 0.074 61.509 61.300 0.225 0.000 1.381 5 I CB 0.867 38.950 38.000 0.139 0.000 1.409 5 I HN 0.642 nan 8.210 nan 0.000 0.523 6 S N 5.148 120.995 115.700 0.246 0.000 2.632 6 S HA 0.785 5.252 4.470 -0.006 0.000 0.289 6 S C -0.836 173.901 174.600 0.229 0.000 1.115 6 S CA -0.839 57.510 58.200 0.248 0.000 0.889 6 S CB 1.990 65.315 63.200 0.209 0.000 1.116 6 S HN 0.244 nan 8.310 nan 0.000 0.486 7 V N 2.063 122.125 119.914 0.247 0.000 2.581 7 V HA 0.487 4.604 4.120 -0.006 0.000 0.303 7 V C -0.273 175.968 176.094 0.246 0.000 1.041 7 V CA -0.814 61.660 62.300 0.292 0.000 0.907 7 V CB 1.628 33.633 31.823 0.302 0.000 0.994 7 V HN 0.859 nan 8.190 nan 0.000 0.442 8 Q N 2.127 122.091 119.800 0.274 0.000 2.340 8 Q HA 0.413 4.749 4.340 -0.006 0.000 0.249 8 Q C -0.609 175.522 176.000 0.218 0.000 0.957 8 Q CA -0.642 55.285 55.803 0.207 0.000 0.882 8 Q CB 1.560 30.412 28.738 0.191 0.000 1.235 8 Q HN 0.461 nan 8.270 nan 0.000 0.439 9 L N 1.884 123.221 121.223 0.190 0.000 2.426 9 L HA 0.090 4.426 4.340 -0.006 0.000 0.271 9 L C 0.631 177.634 176.870 0.221 0.000 1.169 9 L CA 0.573 55.551 54.840 0.231 0.000 0.836 9 L CB 0.197 42.366 42.059 0.183 0.000 1.112 9 L HN 0.344 nan 8.230 nan 0.000 0.465 10 K N 3.346 123.913 120.400 0.278 0.000 2.401 10 K HA 0.114 4.430 4.320 -0.006 0.000 0.278 10 K C -0.221 176.573 176.600 0.324 0.000 1.018 10 K CA -0.347 56.079 56.287 0.231 0.000 0.981 10 K CB 0.461 33.064 32.500 0.172 0.000 0.933 10 K HN 0.338 nan 8.250 nan 0.000 0.477 11 K N 1.689 122.206 120.400 0.196 0.000 2.237 11 K HA 0.130 4.446 4.320 -0.006 0.000 0.270 11 K C 0.315 176.872 176.600 -0.072 0.000 1.015 11 K CA -0.038 56.291 56.287 0.070 0.000 0.949 11 K CB 1.581 34.100 32.500 0.031 0.000 0.976 11 K HN 0.565 nan 8.250 nan 0.000 0.472 12 T N -0.625 113.702 114.554 -0.379 0.000 2.831 12 T HA 0.421 4.767 4.350 -0.006 0.000 0.287 12 T C -1.004 173.462 174.700 -0.390 0.000 1.070 12 T CA -0.649 61.005 62.100 -0.744 0.000 1.010 12 T CB 1.186 68.967 68.868 -1.812 0.000 1.264 12 T HN 0.618 nan 8.240 nan 0.000 0.532 13 S N 0.668 116.161 115.700 -0.345 0.000 2.532 13 S HA 0.558 5.024 4.470 -0.006 0.000 0.301 13 S C -0.301 174.205 174.600 -0.158 0.000 1.083 13 S CA -0.834 57.255 58.200 -0.185 0.000 1.025 13 S CB 1.361 64.491 63.200 -0.116 0.000 1.056 13 S HN 0.879 nan 8.310 nan 0.000 0.494 14 E N 0.875 121.013 120.200 -0.104 0.000 2.558 14 E HA 0.249 4.595 4.350 -0.006 0.000 0.255 14 E C -0.356 176.220 176.600 -0.040 0.000 0.968 14 E CA -0.282 56.078 56.400 -0.068 0.000 0.939 14 E CB 0.252 29.922 29.700 -0.050 0.000 0.921 14 E HN 0.645 nan 8.360 nan 0.000 0.477 15 V N 1.817 121.729 119.914 -0.003 0.000 2.656 15 V HA 0.296 4.412 4.120 -0.006 0.000 0.307 15 V C -0.260 175.854 176.094 0.033 0.000 1.051 15 V CA -1.152 61.157 62.300 0.015 0.000 0.893 15 V CB 1.906 33.753 31.823 0.041 0.000 0.999 15 V HN 0.649 nan 8.190 nan 0.000 0.426 16 D N 3.614 124.022 120.400 0.013 0.000 2.398 16 D HA 0.147 4.784 4.640 -0.006 0.000 0.250 16 D C 0.972 177.299 176.300 0.046 0.000 1.287 16 D CA 0.138 54.153 54.000 0.025 0.000 0.992 16 D CB 1.023 41.829 40.800 0.009 0.000 1.071 16 D HN 0.657 nan 8.370 nan 0.000 0.514 17 L N 2.792 124.070 121.223 0.091 0.000 2.217 17 L HA -0.103 4.233 4.340 -0.006 0.000 0.211 17 L C 2.087 179.027 176.870 0.116 0.000 1.107 17 L CA 0.702 55.625 54.840 0.139 0.000 0.783 17 L CB -0.376 41.809 42.059 0.210 0.000 0.919 17 L HN 0.379 nan 8.230 nan 0.000 0.442 18 A N 0.511 123.392 122.820 0.102 0.000 1.821 18 A HA -0.263 4.053 4.320 -0.006 0.000 0.215 18 A C 2.163 179.791 177.584 0.073 0.000 1.216 18 A CA 1.771 53.869 52.037 0.101 0.000 0.615 18 A CB -0.627 18.424 19.000 0.086 0.000 0.862 18 A HN 0.174 nan 8.150 nan 0.000 0.450 19 K N -0.071 120.358 120.400 0.049 0.000 2.008 19 K HA -0.216 4.101 4.320 -0.006 0.000 0.231 19 K C -1.103 175.514 176.600 0.029 0.000 1.031 19 K CA 2.721 59.028 56.287 0.033 0.000 0.995 19 K CB -1.433 31.077 32.500 0.016 0.000 0.747 19 K HN 0.357 nan 8.250 nan 0.000 0.447 20 P HA -0.127 nan 4.420 nan 0.000 0.231 20 P C 0.731 178.025 177.300 -0.010 0.000 1.154 20 P CA 1.145 64.236 63.100 -0.014 0.000 0.762 20 P CB 0.099 31.766 31.700 -0.055 0.000 0.790 21 L N -2.678 118.560 121.223 0.025 0.000 2.717 21 L HA 0.052 4.389 4.340 -0.006 0.000 0.239 21 L C 1.900 178.838 176.870 0.114 0.000 1.086 21 L CA 0.277 55.132 54.840 0.025 0.000 0.897 21 L CB 0.056 42.123 42.059 0.015 0.000 1.214 21 L HN -0.292 nan 8.230 nan 0.000 0.508 22 V N 0.511 120.491 119.914 0.109 0.000 2.282 22 V HA -0.358 3.758 4.120 -0.006 0.000 0.249 22 V C 2.415 178.562 176.094 0.088 0.000 1.057 22 V CA 2.110 64.472 62.300 0.103 0.000 1.032 22 V CB -0.569 31.299 31.823 0.075 0.000 0.645 22 V HN 0.360 nan 8.190 nan 0.000 0.447 23 K N -0.527 119.927 120.400 0.089 0.000 1.973 23 K HA -0.107 4.210 4.320 -0.006 0.000 0.212 23 K C 1.452 178.134 176.600 0.135 0.000 1.047 23 K CA 1.450 57.795 56.287 0.096 0.000 0.937 23 K CB -0.452 32.110 32.500 0.103 0.000 0.721 23 K HN 0.349 nan 8.250 nan 0.000 0.440 24 F N 0.787 120.739 119.950 0.003 0.000 2.763 24 F HA 0.107 4.630 4.527 -0.006 0.000 0.309 24 F C 0.722 176.582 175.800 0.099 0.000 1.267 24 F CA 0.359 58.374 58.000 0.025 0.000 1.417 24 F CB -0.169 38.818 39.000 -0.021 0.000 1.223 24 F HN 0.061 nan 8.300 nan 0.000 0.539 25 I N -0.841 119.754 120.570 0.042 0.000 4.312 25 I HA 0.046 4.213 4.170 -0.006 0.000 0.324 25 I C -0.075 175.925 176.117 -0.195 0.000 1.298 25 I CA 0.085 61.384 61.300 -0.002 0.000 1.231 25 I CB 0.353 38.391 38.000 0.064 0.000 1.152 25 I HN -0.083 nan 8.210 nan 0.000 0.421 26 Q N 0.871 120.555 119.800 -0.194 0.000 2.314 26 Q HA 0.408 4.745 4.340 -0.006 0.000 0.259 26 Q C -0.150 175.747 176.000 -0.171 0.000 0.951 26 Q CA -0.007 55.669 55.803 -0.212 0.000 0.909 26 Q CB 2.300 30.936 28.738 -0.170 0.000 1.236 26 Q HN 0.077 nan 8.270 nan 0.000 0.444 27 Q N 0.908 120.633 119.800 -0.125 0.000 1.682 27 Q HA 0.249 4.586 4.340 -0.006 0.000 0.146 27 Q C 0.183 176.154 176.000 -0.048 0.000 0.420 27 Q CA 0.238 55.971 55.803 -0.118 0.000 0.706 27 Q CB 0.557 29.184 28.738 -0.185 0.000 0.815 27 Q HN 0.567 nan 8.270 nan 0.000 0.233 28 T N 0.670 115.210 114.554 -0.023 0.000 3.145 28 T HA 0.215 4.562 4.350 -0.006 0.000 0.255 28 T C -0.693 174.041 174.700 0.057 0.000 1.039 28 T CA -0.171 61.931 62.100 0.003 0.000 0.928 28 T CB -0.165 68.693 68.868 -0.017 0.000 1.029 28 T HN 0.318 nan 8.240 nan 0.000 0.554 29 Y N 3.443 123.687 120.300 -0.094 0.000 2.714 29 Y HA 0.216 4.763 4.550 -0.006 0.000 0.333 29 Y C -1.890 173.971 175.900 -0.064 0.000 1.220 29 Y CA -2.933 55.113 58.100 -0.089 0.000 1.513 29 Y CB 0.933 39.315 38.460 -0.130 0.000 1.435 29 Y HN 0.119 nan 8.280 nan 0.000 0.489 30 P HA -0.111 nan 4.420 nan 0.000 0.216 30 P C 0.551 177.877 177.300 0.044 0.000 1.153 30 P CA 0.851 63.998 63.100 0.079 0.000 0.844 30 P CB 0.134 31.871 31.700 0.063 0.000 0.787 31 S N 0.592 116.364 115.700 0.120 0.000 3.147 31 S HA -0.058 4.409 4.470 -0.006 0.000 0.250 31 S C 1.550 176.134 174.600 -0.027 0.000 0.572 31 S CA 0.644 58.890 58.200 0.076 0.000 2.001 31 S CB -1.582 61.743 63.200 0.209 0.000 1.053 31 S HN 0.386 nan 8.310 nan 0.000 0.555 32 G N 1.163 109.951 108.800 -0.021 0.000 2.813 32 G HA2 0.240 4.197 3.960 -0.006 0.000 0.209 32 G HA3 0.240 4.197 3.960 -0.006 0.000 0.209 32 G C 1.068 175.961 174.900 -0.012 0.000 1.150 32 G CA 0.242 45.322 45.100 -0.033 0.000 0.785 32 G HN 0.649 nan 8.290 nan 0.000 0.535 33 G N 0.244 109.047 108.800 0.005 0.000 2.688 33 G HA2 0.045 4.001 3.960 -0.006 0.000 0.211 33 G HA3 0.045 4.001 3.960 -0.006 0.000 0.211 33 G C 1.148 176.056 174.900 0.015 0.000 1.399 33 G CA 0.809 45.916 45.100 0.012 0.000 0.901 33 G HN 0.251 nan 8.290 nan 0.000 0.555 34 E N -0.793 119.423 120.200 0.027 0.000 2.606 34 E HA 0.119 4.465 4.350 -0.006 0.000 0.224 34 E C 2.093 178.723 176.600 0.049 0.000 0.930 34 E CA -0.133 56.285 56.400 0.031 0.000 1.125 34 E CB 0.656 30.372 29.700 0.027 0.000 1.123 34 E HN 0.305 nan 8.360 nan 0.000 0.522 35 E N 0.761 121.004 120.200 0.072 0.000 2.086 35 E HA -0.144 4.203 4.350 -0.006 0.000 0.190 35 E C 1.887 178.581 176.600 0.156 0.000 0.975 35 E CA 0.887 57.365 56.400 0.131 0.000 0.813 35 E CB 0.115 29.931 29.700 0.193 0.000 0.768 35 E HN 0.294 nan 8.360 nan 0.000 0.457 36 Q N 0.850 120.680 119.800 0.050 0.000 2.248 36 Q HA -0.085 4.252 4.340 -0.006 0.000 0.208 36 Q C 1.754 177.808 176.000 0.089 0.000 0.984 36 Q CA 1.838 57.625 55.803 -0.026 0.000 0.875 36 Q CB -0.695 27.934 28.738 -0.183 0.000 0.910 36 Q HN 0.122 nan 8.270 nan 0.000 0.433 37 A N -0.142 122.719 122.820 0.068 0.000 2.239 37 A HA -0.110 4.206 4.320 -0.006 0.000 0.209 37 A C 1.954 179.570 177.584 0.053 0.000 1.171 37 A CA 0.999 53.071 52.037 0.058 0.000 0.768 37 A CB -0.419 18.602 19.000 0.034 0.000 0.790 37 A HN 0.453 nan 8.150 nan 0.000 0.478 38 Q N -0.466 119.382 119.800 0.078 0.000 1.994 38 Q HA -0.068 4.268 4.340 -0.006 0.000 0.198 38 Q C -0.081 175.875 176.000 -0.074 0.000 0.976 38 Q CA 1.307 57.104 55.803 -0.010 0.000 0.828 38 Q CB -0.364 28.372 28.738 -0.002 0.000 0.894 38 Q HN 0.631 nan 8.270 nan 0.000 0.432 39 Y N -0.112 120.233 120.300 0.075 0.000 2.603 39 Y HA 0.160 4.707 4.550 -0.005 0.000 0.341 39 Y C 0.753 176.732 175.900 0.132 0.000 1.272 39 Y CA -0.018 58.160 58.100 0.131 0.000 1.891 39 Y CB 0.010 38.623 38.460 0.256 0.000 1.910 39 Y HN 0.368 nan 8.280 nan 0.000 0.432 40 C N 0.113 119.508 119.300 0.158 0.000 5.201 40 C HA -0.042 4.415 4.460 -0.006 0.000 0.389 40 C C 2.532 177.566 174.990 0.073 0.000 0.770 40 C CA 0.432 59.533 59.018 0.138 0.000 2.365 40 C CB -0.876 26.930 27.740 0.110 0.000 2.519 40 C HN 0.755 nan 8.230 nan 0.000 0.344 41 R N 2.145 122.659 120.500 0.023 0.000 2.115 41 R HA 0.152 4.488 4.340 -0.006 0.000 0.230 41 R C 1.818 178.102 176.300 -0.026 0.000 1.111 41 R CA 2.065 58.165 56.100 -0.001 0.000 0.976 41 R CB -0.458 29.831 30.300 -0.020 0.000 0.870 41 R HN 0.533 nan 8.270 nan 0.000 0.445 42 A N 1.337 124.107 122.820 -0.084 0.000 1.975 42 A HA 0.278 4.594 4.320 -0.006 0.000 0.215 42 A C 2.121 179.620 177.584 -0.142 0.000 1.170 42 A CA 0.706 52.626 52.037 -0.196 0.000 0.656 42 A CB -0.195 18.562 19.000 -0.405 0.000 0.821 42 A HN 0.464 nan 8.150 nan 0.000 0.449 43 A N 0.242 123.093 122.820 0.053 0.000 2.310 43 A HA 0.274 4.590 4.320 -0.006 0.000 0.230 43 A C 0.912 178.652 177.584 0.261 0.000 1.294 43 A CA 0.881 53.152 52.037 0.390 0.000 0.898 43 A CB -0.682 18.685 19.000 0.611 0.000 0.917 43 A HN 0.716 nan 8.150 nan 0.000 0.491 44 E N -1.885 118.403 120.200 0.147 0.000 2.767 44 E HA 0.062 4.408 4.350 -0.006 0.000 0.192 44 E C -0.050 176.594 176.600 0.074 0.000 0.938 44 E CA -0.259 56.212 56.400 0.117 0.000 1.312 44 E CB -0.136 29.619 29.700 0.091 0.000 1.072 44 E HN 0.225 nan 8.360 nan 0.000 0.511 45 E N 0.877 121.110 120.200 0.054 0.000 2.107 45 E HA -0.072 4.275 4.350 -0.006 0.000 0.191 45 E C 1.899 178.551 176.600 0.087 0.000 0.982 45 E CA 0.625 57.048 56.400 0.038 0.000 0.809 45 E CB 0.092 29.788 29.700 -0.007 0.000 0.756 45 E HN 0.296 nan 8.360 nan 0.000 0.459 46 L N 0.901 122.218 121.223 0.157 0.000 2.131 46 L HA -0.113 4.224 4.340 -0.006 0.000 0.210 46 L C 2.339 179.332 176.870 0.206 0.000 1.092 46 L CA 1.674 56.670 54.840 0.260 0.000 0.759 46 L CB -0.560 41.761 42.059 0.436 0.000 0.903 46 L HN -0.020 nan 8.230 nan 0.000 0.435 47 S N -0.634 115.160 115.700 0.157 0.000 2.395 47 S HA -0.173 4.294 4.470 -0.006 0.000 0.225 47 S C 2.068 176.688 174.600 0.033 0.000 1.027 47 S CA 1.140 59.404 58.200 0.107 0.000 0.965 47 S CB -0.309 62.953 63.200 0.104 0.000 0.812 47 S HN 0.676 nan 8.310 nan 0.000 0.482 48 K N 0.390 120.806 120.400 0.027 0.000 2.305 48 K HA 0.030 4.346 4.320 -0.006 0.000 0.199 48 K C 2.091 178.668 176.600 -0.038 0.000 1.047 48 K CA 0.756 57.039 56.287 -0.007 0.000 0.976 48 K CB -0.358 32.144 32.500 0.003 0.000 0.765 48 K HN 0.378 nan 8.250 nan 0.000 0.474 49 L N 2.424 123.633 121.223 -0.024 0.000 1.994 49 L HA -0.092 4.244 4.340 -0.006 0.000 0.208 49 L C 2.740 179.427 176.870 -0.304 0.000 1.071 49 L CA 1.747 56.551 54.840 -0.060 0.000 0.745 49 L CB -0.711 41.391 42.059 0.072 0.000 0.892 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 R N -0.604 119.611 120.500 -0.475 0.000 2.113 50 R HA -0.221 4.116 4.340 -0.006 0.000 0.244 50 R C 2.498 178.556 176.300 -0.404 0.000 1.142 50 R CA 2.012 57.613 56.100 -0.832 0.000 0.953 50 R CB -0.320 29.712 30.300 -0.447 0.000 0.860 50 R HN 0.328 nan 8.270 nan 0.000 0.438 51 R N -0.644 119.735 120.500 -0.203 0.000 2.148 51 R HA -0.047 4.290 4.340 -0.006 0.000 0.227 51 R C 2.144 178.380 176.300 -0.106 0.000 1.103 51 R CA 1.126 57.151 56.100 -0.125 0.000 0.983 51 R CB -0.097 30.161 30.300 -0.070 0.000 0.874 51 R HN 0.362 nan 8.270 nan 0.000 0.451 52 A N 0.646 123.401 122.820 -0.108 0.000 1.874 52 A HA 0.018 4.334 4.320 -0.006 0.000 0.214 52 A C 2.280 179.831 177.584 -0.055 0.000 1.189 52 A CA 1.207 53.207 52.037 -0.061 0.000 0.615 52 A CB -0.526 18.453 19.000 -0.035 0.000 0.830 52 A HN 0.357 nan 8.150 nan 0.000 0.443 53 A N -0.125 122.635 122.820 -0.100 0.000 1.851 53 A HA -0.054 4.263 4.320 -0.006 0.000 0.216 53 A C 1.981 179.570 177.584 0.008 0.000 1.195 53 A CA 2.512 54.527 52.037 -0.037 0.000 0.622 53 A CB -1.062 17.892 19.000 -0.078 0.000 0.831 53 A HN 1.283 nan 8.150 nan 0.000 0.444 54 V N -3.619 116.264 119.914 -0.051 0.000 3.214 54 V HA 0.590 4.706 4.120 -0.006 0.000 0.330 54 V C 1.246 177.306 176.094 -0.056 0.000 1.403 54 V CA 0.788 63.090 62.300 0.003 0.000 1.143 54 V CB -0.113 31.723 31.823 0.021 0.000 1.098 54 V HN 0.410 nan 8.190 nan 0.000 0.463 55 G N 1.425 110.192 108.800 -0.054 0.000 2.727 55 G HA2 0.196 4.152 3.960 -0.006 0.000 0.203 55 G HA3 0.196 4.152 3.960 -0.006 0.000 0.203 55 G C 0.882 175.763 174.900 -0.031 0.000 1.117 55 G CA -0.235 44.829 45.100 -0.059 0.000 0.817 55 G HN 0.585 nan 8.290 nan 0.000 0.553 56 R N 0.975 121.468 120.500 -0.013 0.000 2.573 56 R HA 0.502 4.839 4.340 -0.006 0.000 0.272 56 R C -2.948 173.360 176.300 0.014 0.000 1.009 56 R CA -1.926 54.174 56.100 -0.000 0.000 1.059 56 R CB -0.417 29.885 30.300 0.004 0.000 1.112 56 R HN -0.137 nan 8.270 nan 0.000 0.517 57 P HA 0.056 nan 4.420 nan 0.000 0.266 57 P C -0.756 176.564 177.300 0.034 0.000 1.195 57 P CA -0.295 62.822 63.100 0.029 0.000 0.768 57 P CB 0.321 32.038 31.700 0.027 0.000 0.838 58 L N 2.669 123.915 121.223 0.039 0.000 2.322 58 L HA 0.284 4.620 4.340 -0.006 0.000 0.279 58 L C 0.269 177.165 176.870 0.045 0.000 1.036 58 L CA -0.515 54.349 54.840 0.041 0.000 0.807 58 L CB 0.782 42.866 42.059 0.042 0.000 1.226 58 L HN 0.326 nan 8.230 nan 0.000 0.433 59 D N 1.939 122.378 120.400 0.066 0.000 2.450 59 D HA 0.005 4.642 4.640 -0.006 0.000 0.247 59 D C -0.080 176.228 176.300 0.013 0.000 1.162 59 D CA 0.616 54.688 54.000 0.119 0.000 0.879 59 D CB 0.534 41.421 40.800 0.145 0.000 1.163 59 D HN 0.280 nan 8.370 nan 0.000 0.472 60 K N 3.472 123.769 120.400 -0.172 0.000 2.997 60 K HA 0.182 4.499 4.320 -0.006 0.000 0.249 60 K C -0.473 175.755 176.600 -0.621 0.000 1.284 60 K CA -0.342 55.747 56.287 -0.330 0.000 1.245 60 K CB 0.157 32.473 32.500 -0.306 0.000 1.670 60 K HN 0.468 nan 8.250 nan 0.000 0.385 61 H N -1.358 117.698 119.070 -0.024 0.000 2.941 61 H HA 0.069 4.623 4.556 -0.003 0.000 0.344 61 H C 0.450 175.766 175.328 -0.020 0.000 1.235 61 H CA -0.709 55.319 56.048 -0.034 0.000 1.149 61 H CB 1.603 31.348 29.762 -0.028 0.000 1.885 61 H HN 0.019 nan 8.280 nan 0.000 0.558 62 E N 1.128 121.394 120.200 0.111 0.000 2.204 62 E HA -0.080 4.267 4.350 -0.006 0.000 0.195 62 E C 1.845 178.469 176.600 0.041 0.000 0.990 62 E CA 1.331 57.765 56.400 0.057 0.000 0.821 62 E CB -0.538 29.187 29.700 0.042 0.000 0.750 62 E HN 0.802 nan 8.360 nan 0.000 0.477 63 G N 0.758 109.593 108.800 0.058 0.000 2.777 63 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.217 63 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.217 63 G C 1.694 176.619 174.900 0.042 0.000 1.295 63 G CA 1.835 46.962 45.100 0.044 0.000 0.800 63 G HN 0.471 nan 8.290 nan 0.000 0.637 64 A N -0.096 122.757 122.820 0.055 0.000 1.948 64 A HA -0.036 4.280 4.320 -0.006 0.000 0.220 64 A C 2.437 180.040 177.584 0.032 0.000 1.177 64 A CA 2.101 54.165 52.037 0.045 0.000 0.636 64 A CB -0.467 18.563 19.000 0.050 0.000 0.815 64 A HN 0.592 nan 8.150 nan 0.000 0.449 65 L N -0.415 120.816 121.223 0.015 0.000 2.027 65 L HA -0.101 4.236 4.340 -0.006 0.000 0.206 65 L C 2.178 179.026 176.870 -0.038 0.000 1.074 65 L CA 2.213 57.038 54.840 -0.025 0.000 0.745 65 L CB -0.569 41.454 42.059 -0.060 0.000 0.898 65 L HN 0.331 nan 8.230 nan 0.000 0.433 66 E N -0.555 119.630 120.200 -0.024 0.000 2.160 66 E HA -0.180 4.166 4.350 -0.006 0.000 0.195 66 E C 2.049 178.673 176.600 0.041 0.000 0.991 66 E CA 1.662 58.056 56.400 -0.011 0.000 0.810 66 E CB -0.385 29.314 29.700 -0.001 0.000 0.742 66 E HN 0.577 nan 8.360 nan 0.000 0.466 67 T N 1.787 116.374 114.554 0.055 0.000 2.674 67 T HA -0.110 4.237 4.350 -0.006 0.000 0.265 67 T C 2.133 176.919 174.700 0.142 0.000 1.039 67 T CA 0.745 62.898 62.100 0.088 0.000 1.150 67 T CB -0.306 68.599 68.868 0.061 0.000 0.864 67 T HN 0.108 nan 8.240 nan 0.000 0.427 68 L N 0.342 121.640 121.223 0.125 0.000 2.012 68 L HA -0.121 4.215 4.340 -0.006 0.000 0.210 68 L C 2.477 179.451 176.870 0.173 0.000 1.073 68 L CA 1.351 56.298 54.840 0.178 0.000 0.748 68 L CB -0.494 41.637 42.059 0.120 0.000 0.891 68 L HN 0.285 nan 8.230 nan 0.000 0.431 69 L N -1.100 120.169 121.223 0.077 0.000 2.046 69 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 69 L C 2.766 179.695 176.870 0.099 0.000 1.077 69 L CA 1.131 56.002 54.840 0.052 0.000 0.747 69 L CB -0.625 41.394 42.059 -0.066 0.000 0.896 69 L HN 0.231 nan 8.230 nan 0.000 0.432 70 R N -0.324 120.252 120.500 0.126 0.000 2.094 70 R HA -0.275 4.061 4.340 -0.006 0.000 0.239 70 R C 2.486 178.936 176.300 0.251 0.000 1.137 70 R CA 2.295 58.514 56.100 0.199 0.000 0.943 70 R CB -0.661 29.779 30.300 0.233 0.000 0.850 70 R HN 0.349 nan 8.270 nan 0.000 0.433 71 Y N -0.267 120.111 120.300 0.131 0.000 2.165 71 Y HA -0.361 4.186 4.550 -0.005 0.000 0.286 71 Y C 2.228 178.195 175.900 0.111 0.000 1.155 71 Y CA 1.992 60.172 58.100 0.133 0.000 1.164 71 Y CB -0.373 38.162 38.460 0.125 0.000 0.978 71 Y HN 0.240 nan 8.280 nan 0.000 0.513 72 Y N 1.444 121.659 120.300 -0.141 0.000 2.097 72 Y HA -0.305 4.241 4.550 -0.007 0.000 0.282 72 Y C 2.226 177.977 175.900 -0.249 0.000 1.152 72 Y CA 2.131 60.088 58.100 -0.239 0.000 1.136 72 Y CB -0.777 37.602 38.460 -0.136 0.000 0.975 72 Y HN 0.182 nan 8.280 nan 0.000 0.498 73 D N -0.174 120.078 120.400 -0.248 0.000 2.149 73 D HA -0.241 4.395 4.640 -0.006 0.000 0.194 73 D C 2.071 178.104 176.300 -0.445 0.000 1.001 73 D CA 1.766 55.404 54.000 -0.604 0.000 0.849 73 D CB -0.398 39.664 40.800 -1.231 0.000 0.939 73 D HN 0.389 nan 8.370 nan 0.000 0.449 74 Q N 0.455 120.183 119.800 -0.119 0.000 2.020 74 Q HA -0.044 4.292 4.340 -0.006 0.000 0.202 74 Q C 2.259 178.279 176.000 0.032 0.000 0.982 74 Q CA 1.081 57.003 55.803 0.198 0.000 0.838 74 Q CB -0.487 28.465 28.738 0.355 0.000 0.899 74 Q HN 0.354 nan 8.270 nan 0.000 0.423 75 I N -0.376 120.081 120.570 -0.188 0.000 2.264 75 I HA -0.364 3.802 4.170 -0.006 0.000 0.248 75 I C 2.261 178.262 176.117 -0.192 0.000 1.111 75 I CA 0.866 62.039 61.300 -0.211 0.000 1.382 75 I CB -0.395 37.362 38.000 -0.404 0.000 1.060 75 I HN 0.274 nan 8.210 nan 0.000 0.418 76 C N 0.258 119.353 119.300 -0.342 0.000 2.422 76 C HA -0.124 4.332 4.460 -0.006 0.000 0.279 76 C C 3.070 178.000 174.990 -0.100 0.000 1.305 76 C CA 1.416 60.262 59.018 -0.288 0.000 1.757 76 C CB -1.028 26.428 27.740 -0.473 0.000 1.962 76 C HN 0.529 nan 8.230 nan 0.000 0.499 77 S N 0.126 115.807 115.700 -0.031 0.000 2.425 77 S HA 0.094 4.561 4.470 -0.006 0.000 0.225 77 S C 1.552 176.191 174.600 0.065 0.000 1.024 77 S CA 0.482 58.725 58.200 0.072 0.000 0.951 77 S CB -0.270 63.062 63.200 0.221 0.000 0.796 77 S HN 0.621 nan 8.310 nan 0.000 0.498 78 I N 1.451 122.058 120.570 0.061 0.000 3.444 78 I HA -0.043 4.123 4.170 -0.006 0.000 0.287 78 I C 2.200 178.411 176.117 0.158 0.000 1.302 78 I CA 0.584 61.911 61.300 0.046 0.000 1.368 78 I CB 0.030 38.066 38.000 0.058 0.000 1.048 78 I HN 0.263 nan 8.210 nan 0.000 0.487 79 E N 1.774 122.052 120.200 0.130 0.000 2.006 79 E HA -0.141 4.206 4.350 -0.006 0.000 0.192 79 E C -0.890 175.821 176.600 0.184 0.000 0.993 79 E CA 1.434 57.971 56.400 0.228 0.000 0.808 79 E CB -0.523 29.258 29.700 0.134 0.000 0.764 79 E HN 0.294 nan 8.360 nan 0.000 0.449 80 P HA -0.015 nan 4.420 nan 0.000 0.245 80 P C 0.391 177.594 177.300 -0.161 0.000 1.206 80 P CA 0.609 63.697 63.100 -0.019 0.000 0.781 80 P CB 0.297 31.992 31.700 -0.008 0.000 0.994 81 K N 0.550 120.767 120.400 -0.306 0.000 2.020 81 K HA -0.089 4.227 4.320 -0.006 0.000 0.212 81 K C 0.673 176.833 176.600 -0.734 0.000 1.050 81 K CA 1.123 57.036 56.287 -0.622 0.000 0.929 81 K CB -1.011 30.857 32.500 -1.053 0.000 0.714 81 K HN 0.331 nan 8.250 nan 0.000 0.443 82 F N 2.256 122.015 119.950 -0.320 0.000 2.309 82 F HA 0.279 4.802 4.527 -0.006 0.000 0.366 82 F C -2.093 173.347 175.800 -0.600 0.000 1.104 82 F CA -2.988 54.762 58.000 -0.416 0.000 1.179 82 F CB 0.432 39.070 39.000 -0.603 0.000 1.437 82 F HN -0.200 nan 8.300 nan 0.000 0.528 83 P HA -0.155 nan 4.420 nan 0.000 0.212 83 P C 0.264 177.592 177.300 0.045 0.000 1.069 83 P CA 0.876 63.950 63.100 -0.044 0.000 1.331 83 P CB -0.587 31.121 31.700 0.013 0.000 1.513 84 F N 0.228 120.248 119.950 0.117 0.000 2.716 84 F HA -0.038 4.485 4.527 -0.006 0.000 0.301 84 F C 1.812 177.646 175.800 0.057 0.000 1.210 84 F CA 0.012 58.065 58.000 0.088 0.000 1.422 84 F CB -0.064 38.993 39.000 0.096 0.000 1.073 84 F HN 0.196 nan 8.300 nan 0.000 0.525 85 S N -0.664 115.167 115.700 0.217 0.000 2.436 85 S HA -0.138 4.329 4.470 -0.006 0.000 0.228 85 S C 0.849 175.524 174.600 0.125 0.000 1.014 85 S CA 0.664 58.947 58.200 0.137 0.000 0.950 85 S CB -0.087 63.169 63.200 0.093 0.000 0.784 85 S HN 0.241 nan 8.310 nan 0.000 0.504 86 E N 2.731 123.021 120.200 0.148 0.000 2.376 86 E HA 0.171 4.517 4.350 -0.006 0.000 0.236 86 E C -0.631 176.085 176.600 0.194 0.000 0.962 86 E CA -0.401 56.079 56.400 0.133 0.000 0.768 86 E CB -0.292 29.469 29.700 0.102 0.000 1.236 86 E HN 0.216 nan 8.360 nan 0.000 0.431 87 N N 3.834 122.647 118.700 0.188 0.000 2.431 87 N HA -0.011 4.726 4.740 -0.006 0.000 0.265 87 N C -0.191 175.367 175.510 0.079 0.000 1.184 87 N CA 0.409 53.592 53.050 0.221 0.000 0.943 87 N CB 0.596 39.074 38.487 -0.016 0.000 1.080 87 N HN 0.551 nan 8.380 nan 0.000 0.477 88 Q N 3.548 123.375 119.800 0.045 0.000 2.055 88 Q HA 0.351 4.688 4.340 -0.006 0.000 0.226 88 Q C -0.637 175.094 176.000 -0.448 0.000 0.805 88 Q CA -0.214 55.500 55.803 -0.149 0.000 1.072 88 Q CB 0.832 29.527 28.738 -0.071 0.000 1.219 88 Q HN 0.653 nan 8.270 nan 0.000 0.451 89 I N 0.729 121.117 120.570 -0.303 0.000 2.353 89 I HA 0.194 4.360 4.170 -0.006 0.000 0.293 89 I C 0.022 176.017 176.117 -0.203 0.000 0.992 89 I CA -0.844 60.260 61.300 -0.326 0.000 1.268 89 I CB 1.312 39.218 38.000 -0.157 0.000 1.387 89 I HN 0.183 nan 8.210 nan 0.000 0.478 90 C N 8.644 127.835 119.300 -0.181 0.000 2.200 90 C HA 0.668 5.125 4.460 -0.006 0.000 0.328 90 C C -0.497 174.383 174.990 -0.184 0.000 1.148 90 C CA -0.292 58.631 59.018 -0.158 0.000 1.624 90 C CB -1.337 26.335 27.740 -0.113 0.000 2.167 90 C HN 0.741 nan 8.230 nan 0.000 0.484 91 L N 5.356 126.425 121.223 -0.257 0.000 2.526 91 L HA 0.463 4.800 4.340 -0.006 0.000 0.263 91 L C -0.376 176.161 176.870 -0.555 0.000 0.943 91 L CA 0.035 54.635 54.840 -0.401 0.000 0.859 91 L CB 2.738 44.525 42.059 -0.453 0.000 1.313 91 L HN 0.567 nan 8.230 nan 0.000 0.406 92 T N 3.158 117.379 114.554 -0.556 0.000 2.864 92 T HA 0.537 4.884 4.350 -0.006 0.000 0.299 92 T C -0.742 173.727 174.700 -0.385 0.000 1.011 92 T CA -0.246 61.614 62.100 -0.399 0.000 0.975 92 T CB 0.330 69.094 68.868 -0.173 0.000 0.962 92 T HN 0.117 nan 8.240 nan 0.000 0.448 93 F N 1.740 121.778 119.950 0.146 0.000 2.410 93 F HA 0.477 5.000 4.527 -0.006 0.000 0.349 93 F C 1.082 177.037 175.800 0.259 0.000 1.117 93 F CA -0.863 57.231 58.000 0.157 0.000 1.104 93 F CB 1.274 40.427 39.000 0.255 0.000 1.122 93 F HN 0.264 nan 8.300 nan 0.000 0.483 94 T N 2.879 117.558 114.554 0.209 0.000 2.791 94 T HA 0.320 4.666 4.350 -0.006 0.000 0.288 94 T C -1.227 173.463 174.700 -0.017 0.000 0.999 94 T CA -0.554 61.655 62.100 0.181 0.000 0.952 94 T CB 0.254 69.161 68.868 0.064 0.000 0.938 94 T HN 0.416 nan 8.240 nan 0.000 0.444 95 W N 2.311 123.701 121.300 0.150 0.000 2.736 95 W HA 0.548 5.205 4.660 -0.006 0.000 0.335 95 W C 0.224 176.776 176.519 0.056 0.000 1.059 95 W CA -0.980 56.387 57.345 0.038 0.000 1.226 95 W CB 1.372 30.768 29.460 -0.107 0.000 1.416 95 W HN 0.370 nan 8.180 nan 0.000 0.505 96 K N 2.309 122.856 120.400 0.244 0.000 2.144 96 K HA 0.069 4.385 4.320 -0.006 0.000 0.270 96 K C 0.049 176.703 176.600 0.089 0.000 1.005 96 K CA -0.540 55.830 56.287 0.138 0.000 0.932 96 K CB 0.787 33.337 32.500 0.083 0.000 1.021 96 K HN 0.479 nan 8.250 nan 0.000 0.462 97 D N 2.528 122.952 120.400 0.040 0.000 2.424 97 D HA -0.015 4.622 4.640 -0.006 0.000 0.244 97 D C 0.519 176.744 176.300 -0.125 0.000 1.134 97 D CA 0.123 54.094 54.000 -0.048 0.000 0.881 97 D CB 1.395 42.200 40.800 0.009 0.000 1.191 97 D HN 0.661 nan 8.370 nan 0.000 0.445 98 A N 3.786 126.383 122.820 -0.372 0.000 2.067 98 A HA -0.082 4.235 4.320 -0.006 0.000 0.219 98 A C 1.421 178.791 177.584 -0.355 0.000 1.158 98 A CA 0.946 52.696 52.037 -0.478 0.000 0.661 98 A CB -0.212 18.314 19.000 -0.791 0.000 0.801 98 A HN 0.690 nan 8.150 nan 0.000 0.452 99 F N -1.548 118.447 119.950 0.075 0.000 2.537 99 F HA 0.179 4.703 4.527 -0.006 0.000 0.275 99 F C 0.558 176.394 175.800 0.061 0.000 0.947 99 F CA -0.667 57.379 58.000 0.077 0.000 1.238 99 F CB 0.073 39.115 39.000 0.071 0.000 1.071 99 F HN -0.050 nan 8.300 nan 0.000 0.749 100 D N 1.925 122.464 120.400 0.232 0.000 2.450 100 D HA 0.008 4.644 4.640 -0.006 0.000 0.247 100 D C 0.572 176.940 176.300 0.113 0.000 1.162 100 D CA 0.303 54.391 54.000 0.147 0.000 0.879 100 D CB 1.415 42.281 40.800 0.111 0.000 1.163 100 D HN 0.084 nan 8.370 nan 0.000 0.472 101 K N 2.186 122.648 120.400 0.105 0.000 2.062 101 K HA 0.185 4.502 4.320 -0.006 0.000 0.205 101 K C 1.208 177.856 176.600 0.080 0.000 1.051 101 K CA 0.454 56.795 56.287 0.091 0.000 0.941 101 K CB -0.441 32.110 32.500 0.085 0.000 0.719 101 K HN 0.662 nan 8.250 nan 0.000 0.440 102 G N 0.947 109.795 108.800 0.080 0.000 2.750 102 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.686 102 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.686 102 G C -0.193 174.760 174.900 0.088 0.000 1.395 102 G CA -0.199 44.950 45.100 0.081 0.000 0.918 102 G HN 0.414 nan 8.290 nan 0.000 0.594 103 S N 0.920 116.684 115.700 0.106 0.000 2.576 103 S HA 0.461 4.928 4.470 -0.006 0.000 0.276 103 S C 1.499 176.187 174.600 0.146 0.000 1.339 103 S CA -0.391 57.883 58.200 0.124 0.000 1.039 103 S CB 1.310 64.590 63.200 0.133 0.000 0.902 103 S HN 1.000 nan 8.310 nan 0.000 0.516 104 L N 1.256 122.556 121.223 0.129 0.000 2.693 104 L HA 0.181 4.517 4.340 -0.006 0.000 0.242 104 L C 0.587 177.542 176.870 0.142 0.000 1.157 104 L CA 0.240 55.144 54.840 0.107 0.000 0.929 104 L CB -0.909 41.196 42.059 0.078 0.000 1.103 104 L HN 0.737 nan 8.230 nan 0.000 0.430 105 F N 2.002 121.963 119.950 0.018 0.000 2.705 105 F HA 0.362 4.886 4.527 -0.006 0.000 0.355 105 F C 1.194 177.003 175.800 0.015 0.000 1.172 105 F CA -0.200 57.810 58.000 0.015 0.000 1.332 105 F CB -0.486 38.523 39.000 0.015 0.000 1.621 105 F HN 0.176 nan 8.300 nan 0.000 0.605 106 G N 2.227 110.990 108.800 -0.063 0.000 2.694 106 G HA2 0.260 4.217 3.960 -0.006 0.000 0.247 106 G HA3 0.260 4.217 3.960 -0.006 0.000 0.247 106 G C 0.211 175.109 174.900 -0.004 0.000 0.989 106 G CA -0.037 45.013 45.100 -0.083 0.000 1.252 106 G HN 1.661 nan 8.290 nan 0.000 0.483 107 G N -0.182 108.629 108.800 0.018 0.000 2.746 107 G HA2 0.418 4.375 3.960 -0.006 0.000 0.685 107 G HA3 0.418 4.375 3.960 -0.006 0.000 0.685 107 G C 0.637 175.567 174.900 0.051 0.000 1.350 107 G CA 0.489 45.606 45.100 0.029 0.000 0.837 107 G HN 2.485 nan 8.290 nan 0.000 0.564 108 S N -1.661 114.067 115.700 0.047 0.000 2.598 108 S HA 0.728 5.195 4.470 -0.006 0.000 0.267 108 S C 0.269 174.905 174.600 0.060 0.000 1.189 108 S CA -0.002 58.232 58.200 0.057 0.000 1.010 108 S CB 1.602 64.833 63.200 0.053 0.000 1.084 108 S HN 1.694 nan 8.310 nan 0.000 0.541 109 V N 2.016 121.968 119.914 0.063 0.000 2.328 109 V HA 0.500 4.616 4.120 -0.006 0.000 0.278 109 V C -0.573 175.565 176.094 0.072 0.000 1.021 109 V CA -0.580 61.759 62.300 0.064 0.000 0.838 109 V CB 0.363 32.224 31.823 0.063 0.000 0.999 109 V HN 0.797 nan 8.190 nan 0.000 0.447 110 K N 4.630 125.076 120.400 0.076 0.000 2.281 110 K HA 0.873 5.190 4.320 -0.006 0.000 0.242 110 K C -1.246 175.422 176.600 0.114 0.000 0.971 110 K CA -0.797 55.554 56.287 0.107 0.000 0.834 110 K CB 2.377 34.931 32.500 0.090 0.000 1.181 110 K HN 0.414 nan 8.250 nan 0.000 0.435 111 L N 0.726 122.063 121.223 0.191 0.000 2.476 111 L HA 0.688 5.025 4.340 -0.006 0.000 0.269 111 L C -1.677 175.339 176.870 0.243 0.000 0.965 111 L CA -0.429 54.491 54.840 0.134 0.000 0.845 111 L CB 1.888 43.974 42.059 0.044 0.000 1.259 111 L HN 0.787 nan 8.230 nan 0.000 0.403 112 A N 5.234 128.120 122.820 0.110 0.000 2.271 112 A HA 0.839 5.156 4.320 -0.006 0.000 0.317 112 A C -1.522 176.089 177.584 0.045 0.000 1.245 112 A CA -0.329 51.802 52.037 0.157 0.000 0.857 112 A CB 0.646 19.693 19.000 0.078 0.000 1.175 112 A HN 0.569 nan 8.150 nan 0.000 0.512 113 L N 1.936 123.251 121.223 0.154 0.000 2.476 113 L HA 0.531 4.868 4.340 -0.006 0.000 0.269 113 L C 0.577 177.535 176.870 0.146 0.000 0.965 113 L CA -0.124 54.742 54.840 0.043 0.000 0.845 113 L CB 1.821 43.759 42.059 -0.202 0.000 1.259 113 L HN 0.800 nan 8.230 nan 0.000 0.403 114 A N 2.210 125.027 122.820 -0.005 0.000 3.065 114 A HA 0.480 4.796 4.320 -0.006 0.000 0.262 114 A C 0.388 177.948 177.584 -0.040 0.000 1.901 114 A CA 0.461 52.445 52.037 -0.087 0.000 1.475 114 A CB -0.551 18.370 19.000 -0.132 0.000 0.984 114 A HN 0.481 nan 8.150 nan 0.000 0.618 115 S N 0.067 115.862 115.700 0.158 0.000 2.548 115 S HA 0.507 4.973 4.470 -0.006 0.000 0.276 115 S C 0.473 175.234 174.600 0.268 0.000 1.129 115 S CA -0.590 57.688 58.200 0.130 0.000 0.931 115 S CB 0.853 64.132 63.200 0.131 0.000 1.068 115 S HN 0.288 nan 8.310 nan 0.000 0.480 116 L N 4.560 125.817 121.223 0.057 0.000 2.131 116 L HA 0.240 4.577 4.340 -0.006 0.000 0.206 116 L C 2.580 179.456 176.870 0.011 0.000 1.087 116 L CA 2.257 57.118 54.840 0.035 0.000 0.767 116 L CB -1.354 40.706 42.059 0.002 0.000 0.917 116 L HN 0.931 nan 8.230 nan 0.000 0.441 117 G N -1.131 107.691 108.800 0.037 0.000 2.574 117 G HA2 -0.430 3.526 3.960 -0.006 0.000 0.220 117 G HA3 -0.430 3.526 3.960 -0.006 0.000 0.220 117 G C 1.676 176.635 174.900 0.097 0.000 1.173 117 G CA 1.446 46.581 45.100 0.058 0.000 0.772 117 G HN 0.424 nan 8.290 nan 0.000 0.585 118 Y N 1.634 121.930 120.300 -0.007 0.000 2.263 118 Y HA 0.002 4.549 4.550 -0.005 0.000 0.292 118 Y C 2.669 178.504 175.900 -0.108 0.000 1.130 118 Y CA 1.669 59.755 58.100 -0.025 0.000 1.179 118 Y CB -0.418 38.086 38.460 0.072 0.000 0.998 118 Y HN 0.355 nan 8.280 nan 0.000 0.532 119 E N 1.100 121.215 120.200 -0.142 0.000 2.028 119 E HA -0.205 4.141 4.350 -0.006 0.000 0.191 119 E C 2.145 178.567 176.600 -0.297 0.000 0.988 119 E CA 2.281 58.463 56.400 -0.363 0.000 0.799 119 E CB -0.419 28.843 29.700 -0.730 0.000 0.755 119 E HN 0.575 nan 8.360 nan 0.000 0.447 120 K N -0.359 119.932 120.400 -0.182 0.000 2.283 120 K HA 0.003 4.320 4.320 -0.006 0.000 0.202 120 K C 2.120 178.757 176.600 0.061 0.000 1.048 120 K CA 1.436 57.691 56.287 -0.054 0.000 0.948 120 K CB -0.084 32.355 32.500 -0.101 0.000 0.742 120 K HN -0.053 nan 8.250 nan 0.000 0.458 121 S N 1.014 116.673 115.700 -0.068 0.000 2.345 121 S HA -0.091 4.375 4.470 -0.006 0.000 0.219 121 S C 2.124 176.588 174.600 -0.227 0.000 1.031 121 S CA 1.225 59.380 58.200 -0.074 0.000 0.984 121 S CB -0.330 62.844 63.200 -0.044 0.000 0.874 121 S HN 0.506 nan 8.310 nan 0.000 0.451 122 C N 1.064 120.010 119.300 -0.589 0.000 2.435 122 C HA 0.070 4.526 4.460 -0.006 0.000 0.279 122 C C 2.578 177.161 174.990 -0.679 0.000 1.321 122 C CA -0.020 58.420 59.018 -0.964 0.000 1.752 122 C CB -1.338 25.011 27.740 -2.318 0.000 1.959 122 C HN 0.361 nan 8.230 nan 0.000 0.500 123 V N 0.870 120.539 119.914 -0.407 0.000 2.358 123 V HA -0.172 3.944 4.120 -0.006 0.000 0.246 123 V C 2.401 178.472 176.094 -0.037 0.000 1.047 123 V CA 1.887 64.163 62.300 -0.039 0.000 1.035 123 V CB -0.570 31.331 31.823 0.130 0.000 0.658 123 V HN 0.503 nan 8.190 nan 0.000 0.452 124 L N -0.854 120.292 121.223 -0.127 0.000 2.141 124 L HA -0.073 4.263 4.340 -0.006 0.000 0.209 124 L C 2.049 178.800 176.870 -0.199 0.000 1.094 124 L CA 1.668 56.321 54.840 -0.312 0.000 0.763 124 L CB -0.775 40.988 42.059 -0.493 0.000 0.908 124 L HN 0.324 nan 8.230 nan 0.000 0.437 125 F N 0.608 120.432 119.950 -0.209 0.000 2.069 125 F HA -0.298 4.225 4.527 -0.006 0.000 0.298 125 F C 2.322 178.076 175.800 -0.077 0.000 1.113 125 F CA 2.372 60.311 58.000 -0.102 0.000 1.214 125 F CB -0.397 38.546 39.000 -0.094 0.000 0.978 125 F HN 0.247 nan 8.300 nan 0.000 0.474 126 N N -0.825 117.978 118.700 0.171 0.000 2.244 126 N HA -0.202 4.534 4.740 -0.006 0.000 0.183 126 N C 1.855 177.385 175.510 0.032 0.000 1.016 126 N CA 1.195 54.334 53.050 0.148 0.000 0.866 126 N CB -0.301 38.323 38.487 0.228 0.000 0.980 126 N HN 0.323 nan 8.380 nan 0.000 0.430 127 C N 0.818 120.113 119.300 -0.008 0.000 2.432 127 C HA -0.078 4.378 4.460 -0.006 0.000 0.277 127 C C 2.997 178.022 174.990 0.058 0.000 1.249 127 C CA 0.771 59.805 59.018 0.026 0.000 1.725 127 C CB -1.147 26.629 27.740 0.060 0.000 2.028 127 C HN 0.486 nan 8.230 nan 0.000 0.477 128 A N 0.642 123.317 122.820 -0.241 0.000 1.858 128 A HA 0.067 4.383 4.320 -0.006 0.000 0.216 128 A C 2.396 179.714 177.584 -0.445 0.000 1.190 128 A CA 2.211 53.853 52.037 -0.659 0.000 0.617 128 A CB -1.132 16.828 19.000 -1.734 0.000 0.827 128 A HN 0.570 nan 8.150 nan 0.000 0.443 129 A N -0.607 122.011 122.820 -0.337 0.000 1.883 129 A HA -0.096 4.220 4.320 -0.006 0.000 0.217 129 A C 2.179 179.781 177.584 0.030 0.000 1.186 129 A CA 1.894 53.906 52.037 -0.043 0.000 0.624 129 A CB -0.728 18.263 19.000 -0.015 0.000 0.822 129 A HN 0.679 nan 8.150 nan 0.000 0.444 130 L N -0.308 120.927 121.223 0.021 0.000 2.046 130 L HA -0.042 4.294 4.340 -0.006 0.000 0.208 130 L C 2.719 179.602 176.870 0.022 0.000 1.077 130 L CA 2.124 56.981 54.840 0.028 0.000 0.747 130 L CB -0.775 41.300 42.059 0.026 0.000 0.896 130 L HN 0.360 nan 8.230 nan 0.000 0.432 131 A N -1.042 121.806 122.820 0.047 0.000 1.978 131 A HA -0.263 4.054 4.320 -0.006 0.000 0.220 131 A C 2.529 180.143 177.584 0.049 0.000 1.170 131 A CA 2.145 54.254 52.037 0.121 0.000 0.636 131 A CB -1.090 18.024 19.000 0.189 0.000 0.810 131 A HN 0.672 nan 8.150 nan 0.000 0.448 132 S N -0.679 115.055 115.700 0.056 0.000 2.387 132 S HA -0.220 4.247 4.470 -0.006 0.000 0.226 132 S C 1.981 176.604 174.600 0.038 0.000 1.026 132 S CA 1.333 59.596 58.200 0.104 0.000 0.972 132 S CB -0.524 62.828 63.200 0.254 0.000 0.814 132 S HN 0.681 nan 8.310 nan 0.000 0.477 133 Q N 0.535 120.354 119.800 0.032 0.000 2.079 133 Q HA 0.043 4.379 4.340 -0.006 0.000 0.200 133 Q C 2.278 178.219 176.000 -0.098 0.000 0.974 133 Q CA 1.672 57.476 55.803 0.001 0.000 0.840 133 Q CB -0.388 28.359 28.738 0.015 0.000 0.898 133 Q HN 0.617 nan 8.270 nan 0.000 0.430 134 I N 0.626 121.103 120.570 -0.156 0.000 2.202 134 I HA -0.270 3.897 4.170 -0.006 0.000 0.242 134 I C 2.453 178.339 176.117 -0.384 0.000 1.091 134 I CA 0.915 62.050 61.300 -0.274 0.000 1.368 134 I CB -0.399 37.421 38.000 -0.299 0.000 1.058 134 I HN 0.151 nan 8.210 nan 0.000 0.410 135 A N 0.780 123.314 122.820 -0.477 0.000 1.883 135 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 135 A C 2.478 179.742 177.584 -0.534 0.000 1.186 135 A CA 2.091 53.692 52.037 -0.727 0.000 0.624 135 A CB -0.952 17.192 19.000 -1.426 0.000 0.822 135 A HN 0.446 nan 8.150 nan 0.000 0.444 136 A N -0.913 121.740 122.820 -0.277 0.000 2.121 136 A HA -0.064 4.252 4.320 -0.006 0.000 0.218 136 A C 1.779 179.317 177.584 -0.077 0.000 1.154 136 A CA 1.420 53.419 52.037 -0.063 0.000 0.679 136 A CB -0.355 18.740 19.000 0.159 0.000 0.795 136 A HN 0.648 nan 8.150 nan 0.000 0.458 137 E N -0.287 119.835 120.200 -0.130 0.000 2.474 137 E HA 0.004 4.350 4.350 -0.006 0.000 0.194 137 E C -0.007 176.523 176.600 -0.116 0.000 1.041 137 E CA -0.271 56.072 56.400 -0.096 0.000 0.874 137 E CB 0.148 29.780 29.700 -0.113 0.000 0.914 137 E HN 0.507 nan 8.360 nan 0.000 0.498 138 Q N 0.953 120.645 119.800 -0.179 0.000 2.392 138 Q HA 0.039 4.375 4.340 -0.006 0.000 0.262 138 Q C 0.059 175.998 176.000 -0.102 0.000 1.003 138 Q CA 0.159 55.865 55.803 -0.162 0.000 0.888 138 Q CB 0.333 28.941 28.738 -0.217 0.000 1.260 138 Q HN 0.059 nan 8.270 nan 0.000 0.435 139 N N 2.522 121.178 118.700 -0.072 0.000 2.406 139 N HA 0.013 4.750 4.740 -0.006 0.000 0.251 139 N C 0.006 175.491 175.510 -0.042 0.000 1.069 139 N CA -0.138 52.890 53.050 -0.038 0.000 0.947 139 N CB 0.538 39.008 38.487 -0.027 0.000 1.111 139 N HN 0.283 nan 8.380 nan 0.000 0.497 140 L N 2.875 124.086 121.223 -0.020 0.000 2.509 140 L HA 0.073 4.410 4.340 -0.006 0.000 0.222 140 L C 1.522 178.389 176.870 -0.005 0.000 1.123 140 L CA 0.681 55.512 54.840 -0.015 0.000 0.856 140 L CB -0.974 41.103 42.059 0.029 0.000 0.985 140 L HN 0.522 nan 8.230 nan 0.000 0.456 141 D N 0.468 120.868 120.400 -0.000 0.000 2.392 141 D HA -0.082 4.555 4.640 -0.006 0.000 0.228 141 D C 0.499 176.789 176.300 -0.016 0.000 1.003 141 D CA 0.192 54.189 54.000 -0.004 0.000 0.917 141 D CB 0.056 40.858 40.800 0.004 0.000 0.890 141 D HN 0.541 nan 8.370 nan 0.000 0.532 142 N N -2.130 116.554 118.700 -0.027 0.000 2.357 142 N HA 0.167 4.903 4.740 -0.006 0.000 0.284 142 N C -0.046 175.436 175.510 -0.046 0.000 1.236 142 N CA -0.775 52.255 53.050 -0.033 0.000 0.774 142 N CB 1.444 39.913 38.487 -0.029 0.000 1.534 142 N HN -0.297 nan 8.380 nan 0.000 0.478 143 D N -0.249 120.123 120.400 -0.046 0.000 2.178 143 D HA -0.090 4.546 4.640 -0.006 0.000 0.202 143 D C 1.061 177.321 176.300 -0.066 0.000 0.974 143 D CA 1.137 55.102 54.000 -0.058 0.000 0.841 143 D CB 0.346 41.116 40.800 -0.049 0.000 0.953 143 D HN 0.675 nan 8.370 nan 0.000 0.478 144 E N -0.742 119.424 120.200 -0.056 0.000 2.170 144 E HA 0.090 4.436 4.350 -0.006 0.000 0.191 144 E C 2.030 178.585 176.600 -0.076 0.000 0.981 144 E CA 0.913 57.277 56.400 -0.059 0.000 0.830 144 E CB -0.535 29.138 29.700 -0.045 0.000 0.775 144 E HN 0.293 nan 8.360 nan 0.000 0.470 145 G N 1.159 109.913 108.800 -0.076 0.000 2.553 145 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.218 145 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.218 145 G C 1.361 176.190 174.900 -0.118 0.000 1.195 145 G CA 1.051 46.092 45.100 -0.098 0.000 0.779 145 G HN 0.225 nan 8.290 nan 0.000 0.577 146 L N 0.792 121.954 121.223 -0.102 0.000 1.990 146 L HA -0.077 4.260 4.340 -0.006 0.000 0.213 146 L C 2.727 179.515 176.870 -0.137 0.000 1.072 146 L CA 2.119 56.890 54.840 -0.115 0.000 0.755 146 L CB -1.010 40.980 42.059 -0.115 0.000 0.889 146 L HN 0.272 nan 8.230 nan 0.000 0.432 147 K N -0.746 119.580 120.400 -0.125 0.000 2.097 147 K HA -0.138 4.178 4.320 -0.006 0.000 0.206 147 K C 2.125 178.685 176.600 -0.067 0.000 1.049 147 K CA 1.247 57.468 56.287 -0.109 0.000 0.933 147 K CB -0.093 32.360 32.500 -0.079 0.000 0.717 147 K HN 0.240 nan 8.250 nan 0.000 0.442 148 I N 0.215 120.734 120.570 -0.085 0.000 2.286 148 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 148 I C 2.318 178.346 176.117 -0.148 0.000 1.104 148 I CA 0.958 62.203 61.300 -0.092 0.000 1.397 148 I CB -0.227 37.664 38.000 -0.181 0.000 1.072 148 I HN 0.199 nan 8.210 nan 0.000 0.417 149 A N 0.756 123.448 122.820 -0.215 0.000 1.877 149 A HA -0.185 4.131 4.320 -0.006 0.000 0.216 149 A C 2.523 180.044 177.584 -0.105 0.000 1.186 149 A CA 1.939 53.790 52.037 -0.309 0.000 0.620 149 A CB -0.882 17.953 19.000 -0.275 0.000 0.822 149 A HN 0.422 nan 8.150 nan 0.000 0.443 150 A N -0.303 122.534 122.820 0.028 0.000 1.902 150 A HA -0.158 4.159 4.320 -0.006 0.000 0.217 150 A C 2.129 179.825 177.584 0.186 0.000 1.181 150 A CA 2.040 54.172 52.037 0.158 0.000 0.623 150 A CB -0.473 18.514 19.000 -0.022 0.000 0.818 150 A HN 0.569 nan 8.150 nan 0.000 0.443 151 K N -1.252 119.222 120.400 0.123 0.000 2.009 151 K HA -0.245 4.071 4.320 -0.006 0.000 0.210 151 K C 1.942 178.621 176.600 0.132 0.000 1.049 151 K CA 1.992 58.356 56.287 0.129 0.000 0.929 151 K CB -0.296 32.267 32.500 0.105 0.000 0.714 151 K HN 0.599 nan 8.250 nan 0.000 0.440 152 H N -1.237 117.805 119.070 -0.046 0.000 2.428 152 H HA -0.043 4.509 4.556 -0.006 0.000 0.296 152 H C 1.562 176.906 175.328 0.026 0.000 1.062 152 H CA 1.767 57.784 56.048 -0.052 0.000 1.350 152 H CB -0.214 29.422 29.762 -0.210 0.000 1.403 152 H HN 0.312 nan 8.280 nan 0.000 0.533 153 Y N 0.768 121.170 120.300 0.170 0.000 2.181 153 Y HA -0.241 4.306 4.550 -0.005 0.000 0.288 153 Y C 2.462 178.402 175.900 0.068 0.000 1.146 153 Y CA 0.908 59.073 58.100 0.108 0.000 1.164 153 Y CB 0.071 38.587 38.460 0.093 0.000 0.982 153 Y HN 0.255 nan 8.280 nan 0.000 0.515 154 Q N -0.814 119.128 119.800 0.237 0.000 2.123 154 Q HA -0.176 4.161 4.340 -0.006 0.000 0.199 154 Q C 2.002 178.031 176.000 0.048 0.000 0.966 154 Q CA 1.433 57.306 55.803 0.117 0.000 0.845 154 Q CB -0.317 28.494 28.738 0.123 0.000 0.907 154 Q HN 0.503 nan 8.270 nan 0.000 0.439 155 F N 1.457 121.375 119.950 -0.054 0.000 2.046 155 F HA -0.252 4.273 4.527 -0.005 0.000 0.297 155 F C 2.165 177.857 175.800 -0.180 0.000 1.123 155 F CA 1.672 59.586 58.000 -0.143 0.000 1.199 155 F CB -0.487 38.374 39.000 -0.232 0.000 0.972 155 F HN 0.003 nan 8.300 nan 0.000 0.474 156 A N -0.683 121.997 122.820 -0.233 0.000 1.940 156 A HA -0.214 4.102 4.320 -0.006 0.000 0.219 156 A C 2.361 179.725 177.584 -0.366 0.000 1.176 156 A CA 2.002 53.761 52.037 -0.464 0.000 0.631 156 A CB -1.518 17.399 19.000 -0.138 0.000 0.814 156 A HN 0.532 nan 8.150 nan 0.000 0.446 157 S N -0.563 115.082 115.700 -0.092 0.000 2.353 157 S HA -0.075 4.391 4.470 -0.006 0.000 0.222 157 S C 2.058 176.591 174.600 -0.111 0.000 1.035 157 S CA 1.909 60.098 58.200 -0.019 0.000 1.025 157 S CB -0.742 62.438 63.200 -0.034 0.000 0.902 157 S HN 0.712 nan 8.310 nan 0.000 0.440 158 G N 0.122 108.795 108.800 -0.210 0.000 2.443 158 G HA2 0.101 4.057 3.960 -0.006 0.000 0.219 158 G HA3 0.101 4.057 3.960 -0.006 0.000 0.219 158 G C 1.527 176.262 174.900 -0.275 0.000 1.131 158 G CA 0.909 45.886 45.100 -0.205 0.000 0.775 158 G HN 0.687 nan 8.290 nan 0.000 0.547 159 A N 0.463 122.962 122.820 -0.535 0.000 1.878 159 A HA 0.314 4.630 4.320 -0.006 0.000 0.213 159 A C 2.109 179.506 177.584 -0.313 0.000 1.192 159 A CA 0.682 52.358 52.037 -0.600 0.000 0.619 159 A CB -0.449 17.875 19.000 -1.127 0.000 0.837 159 A HN 0.301 nan 8.150 nan 0.000 0.446 160 F N -0.472 119.335 119.950 -0.238 0.000 2.126 160 F HA -0.208 4.316 4.527 -0.006 0.000 0.299 160 F C 2.131 177.887 175.800 -0.073 0.000 1.096 160 F CA 1.155 59.077 58.000 -0.131 0.000 1.255 160 F CB -0.203 38.721 39.000 -0.126 0.000 0.997 160 F HN 0.290 nan 8.300 nan 0.000 0.479 161 L N -0.404 120.877 121.223 0.096 0.000 2.201 161 L HA -0.192 4.145 4.340 -0.006 0.000 0.212 161 L C 2.219 179.108 176.870 0.031 0.000 1.105 161 L CA 1.747 56.613 54.840 0.043 0.000 0.775 161 L CB -0.817 41.244 42.059 0.005 0.000 0.913 161 L HN 0.090 nan 8.230 nan 0.000 0.440 162 H N -0.559 118.473 119.070 -0.064 0.000 2.326 162 H HA -0.085 4.468 4.556 -0.006 0.000 0.301 162 H C 2.124 177.441 175.328 -0.018 0.000 1.081 162 H CA 2.310 58.324 56.048 -0.057 0.000 1.334 162 H CB -0.070 29.628 29.762 -0.107 0.000 1.385 162 H HN 0.383 nan 8.280 nan 0.000 0.504 163 I N 0.470 121.078 120.570 0.063 0.000 2.208 163 I HA -0.313 3.853 4.170 -0.006 0.000 0.245 163 I C 2.584 178.711 176.117 0.016 0.000 1.097 163 I CA 1.656 62.988 61.300 0.053 0.000 1.363 163 I CB -0.410 37.676 38.000 0.143 0.000 1.051 163 I HN 0.295 nan 8.210 nan 0.000 0.413 164 K N 1.719 122.135 120.400 0.028 0.000 2.020 164 K HA -0.240 4.076 4.320 -0.006 0.000 0.212 164 K C 1.583 178.162 176.600 -0.035 0.000 1.050 164 K CA 2.102 58.393 56.287 0.007 0.000 0.929 164 K CB -0.120 32.386 32.500 0.011 0.000 0.714 164 K HN 0.392 nan 8.250 nan 0.000 0.443 165 E N -0.744 119.408 120.200 -0.080 0.000 2.512 165 E HA -0.043 4.304 4.350 -0.006 0.000 0.195 165 E C 0.755 177.279 176.600 -0.127 0.000 1.083 165 E CA 0.457 56.796 56.400 -0.101 0.000 0.873 165 E CB 0.460 30.086 29.700 -0.124 0.000 0.897 165 E HN 0.262 nan 8.360 nan 0.000 0.514 166 T N -1.204 113.280 114.554 -0.117 0.000 3.168 166 T HA -0.017 4.329 4.350 -0.006 0.000 0.261 166 T C 1.784 176.461 174.700 -0.039 0.000 0.931 166 T CA 0.404 62.436 62.100 -0.114 0.000 0.949 166 T CB 0.276 69.013 68.868 -0.219 0.000 1.229 166 T HN 0.079 nan 8.240 nan 0.000 0.504 167 V N 2.221 122.125 119.914 -0.015 0.000 2.324 167 V HA -0.174 3.942 4.120 -0.006 0.000 0.250 167 V C 2.336 178.436 176.094 0.009 0.000 1.060 167 V CA 1.774 64.082 62.300 0.014 0.000 1.042 167 V CB -1.309 30.529 31.823 0.025 0.000 0.650 167 V HN 0.396 nan 8.190 nan 0.000 0.450 168 L N 1.358 122.579 121.223 -0.003 0.000 2.023 168 L HA -0.111 4.225 4.340 -0.006 0.000 0.205 168 L C 2.985 179.852 176.870 -0.006 0.000 1.073 168 L CA 1.869 56.705 54.840 -0.006 0.000 0.745 168 L CB -0.895 41.158 42.059 -0.009 0.000 0.900 168 L HN 0.559 nan 8.230 nan 0.000 0.435 169 S N 0.656 116.352 115.700 -0.007 0.000 2.353 169 S HA -0.224 4.242 4.470 -0.006 0.000 0.222 169 S C 2.212 176.816 174.600 0.007 0.000 1.035 169 S CA 1.018 59.217 58.200 -0.003 0.000 1.025 169 S CB -0.796 62.400 63.200 -0.007 0.000 0.902 169 S HN 0.375 nan 8.310 nan 0.000 0.440 170 A N 1.513 124.340 122.820 0.011 0.000 1.940 170 A HA 0.181 4.497 4.320 -0.006 0.000 0.219 170 A C 1.060 178.663 177.584 0.032 0.000 1.176 170 A CA 1.009 53.062 52.037 0.027 0.000 0.631 170 A CB -0.638 18.384 19.000 0.037 0.000 0.814 170 A HN 0.449 nan 8.150 nan 0.000 0.446 171 L N -1.486 119.750 121.223 0.023 0.000 2.387 171 L HA 0.359 4.695 4.340 -0.006 0.000 0.266 171 L C 1.777 178.637 176.870 -0.017 0.000 1.059 171 L CA 0.743 55.588 54.840 0.007 0.000 0.801 171 L CB 1.627 43.681 42.059 -0.008 0.000 1.223 171 L HN 0.283 nan 8.230 nan 0.000 0.456 172 S N 0.031 115.707 115.700 -0.040 0.000 2.452 172 S HA 0.220 4.686 4.470 -0.006 0.000 0.225 172 S C 1.139 175.708 174.600 -0.052 0.000 1.057 172 S CA -0.072 58.103 58.200 -0.040 0.000 0.949 172 S CB 0.071 63.245 63.200 -0.042 0.000 0.836 172 S HN 0.485 nan 8.310 nan 0.000 0.518 173 R N 1.002 121.452 120.500 -0.083 0.000 2.571 173 R HA 0.437 4.773 4.340 -0.006 0.000 0.259 173 R C -0.475 175.782 176.300 -0.071 0.000 1.226 173 R CA -0.516 55.534 56.100 -0.084 0.000 1.157 173 R CB 0.172 30.402 30.300 -0.116 0.000 1.220 173 R HN 0.262 nan 8.270 nan 0.000 0.605 174 E N 1.890 122.054 120.200 -0.060 0.000 2.265 174 E HA 0.101 4.447 4.350 -0.006 0.000 0.272 174 E C -2.195 174.373 176.600 -0.054 0.000 1.067 174 E CA -1.482 54.892 56.400 -0.043 0.000 0.900 174 E CB 0.485 30.167 29.700 -0.030 0.000 1.017 174 E HN 0.138 nan 8.360 nan 0.000 0.431 175 P HA 0.007 nan 4.420 nan 0.000 0.271 175 P C -0.609 176.685 177.300 -0.010 0.000 1.238 175 P CA -0.197 62.888 63.100 -0.025 0.000 0.794 175 P CB 0.228 31.930 31.700 0.003 0.000 0.959 176 T N -2.317 112.244 114.554 0.011 0.000 2.766 176 T HA 0.106 4.453 4.350 -0.006 0.000 0.295 176 T C 1.429 176.139 174.700 0.017 0.000 1.024 176 T CA -0.724 61.386 62.100 0.017 0.000 1.018 176 T CB -0.006 68.877 68.868 0.026 0.000 1.002 176 T HN 0.070 nan 8.240 nan 0.000 0.532 177 V N 1.658 121.594 119.914 0.038 0.000 2.358 177 V HA -0.169 3.947 4.120 -0.006 0.000 0.246 177 V C 2.764 178.917 176.094 0.098 0.000 1.047 177 V CA 2.052 64.390 62.300 0.064 0.000 1.035 177 V CB -1.138 30.731 31.823 0.077 0.000 0.658 177 V HN 1.066 nan 8.190 nan 0.000 0.452 178 D N 2.199 122.659 120.400 0.099 0.000 2.133 178 D HA -0.265 4.371 4.640 -0.006 0.000 0.195 178 D C 1.796 178.110 176.300 0.022 0.000 0.997 178 D CA 2.466 56.528 54.000 0.102 0.000 0.840 178 D CB -0.583 40.053 40.800 -0.274 0.000 0.947 178 D HN 0.642 nan 8.370 nan 0.000 0.452 179 I N -1.407 119.109 120.570 -0.089 0.000 3.728 179 I HA 0.157 4.324 4.170 -0.006 0.000 0.307 179 I C 0.618 176.769 176.117 0.057 0.000 1.276 179 I CA -0.367 60.926 61.300 -0.012 0.000 1.285 179 I CB -0.261 37.674 38.000 -0.108 0.000 1.038 179 I HN -0.043 nan 8.210 nan 0.000 0.445 180 S N 1.961 117.690 115.700 0.047 0.000 2.568 180 S HA 0.205 4.672 4.470 -0.006 0.000 0.282 180 S C -1.384 173.245 174.600 0.047 0.000 1.338 180 S CA -0.765 57.460 58.200 0.040 0.000 1.045 180 S CB 0.426 63.645 63.200 0.033 0.000 0.873 180 S HN 0.041 nan 8.310 nan 0.000 0.516 181 P HA -0.103 nan 4.420 nan 0.000 0.217 181 P C 0.675 177.987 177.300 0.020 0.000 1.148 181 P CA 1.268 64.382 63.100 0.024 0.000 0.828 181 P CB -0.006 31.699 31.700 0.009 0.000 0.783 182 D N -1.522 118.889 120.400 0.018 0.000 2.097 182 D HA -0.095 4.541 4.640 -0.006 0.000 0.197 182 D C 1.900 178.203 176.300 0.006 0.000 0.984 182 D CA 1.427 55.432 54.000 0.009 0.000 0.826 182 D CB -0.987 39.819 40.800 0.010 0.000 0.973 182 D HN 0.108 nan 8.370 nan 0.000 0.460 183 T N -0.116 114.454 114.554 0.027 0.000 2.821 183 T HA -0.071 4.276 4.350 -0.006 0.000 0.267 183 T C 2.056 176.750 174.700 -0.010 0.000 1.046 183 T CA 0.525 62.641 62.100 0.028 0.000 1.139 183 T CB -0.197 68.742 68.868 0.118 0.000 0.871 183 T HN -0.041 nan 8.240 nan 0.000 0.454 184 V N 0.952 120.879 119.914 0.022 0.000 2.725 184 V HA 0.101 4.217 4.120 -0.006 0.000 0.247 184 V C 2.678 178.752 176.094 -0.035 0.000 1.058 184 V CA 1.513 63.808 62.300 -0.009 0.000 1.080 184 V CB -0.747 31.166 31.823 0.149 0.000 0.713 184 V HN 0.569 nan 8.190 nan 0.000 0.465 185 G N -0.579 108.213 108.800 -0.014 0.000 2.440 185 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.218 185 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.218 185 G C 1.666 176.531 174.900 -0.058 0.000 1.154 185 G CA 1.642 46.727 45.100 -0.024 0.000 0.767 185 G HN 0.458 nan 8.290 nan 0.000 0.552 186 T N 1.318 115.829 114.554 -0.072 0.000 2.737 186 T HA -0.009 4.338 4.350 -0.006 0.000 0.265 186 T C 2.453 177.069 174.700 -0.140 0.000 1.038 186 T CA 0.863 62.910 62.100 -0.089 0.000 1.144 186 T CB -0.227 68.597 68.868 -0.074 0.000 0.866 186 T HN 0.152 nan 8.240 nan 0.000 0.434 187 L N 0.993 122.071 121.223 -0.242 0.000 2.079 187 L HA -0.149 4.187 4.340 -0.006 0.000 0.210 187 L C 2.856 179.589 176.870 -0.228 0.000 1.081 187 L CA 1.193 55.785 54.840 -0.413 0.000 0.752 187 L CB -0.683 40.723 42.059 -1.088 0.000 0.896 187 L HN 0.292 nan 8.230 nan 0.000 0.433 188 S N 0.143 115.777 115.700 -0.110 0.000 2.370 188 S HA -0.205 4.261 4.470 -0.006 0.000 0.226 188 S C 1.936 176.501 174.600 -0.059 0.000 1.033 188 S CA 1.385 59.614 58.200 0.048 0.000 1.011 188 S CB -0.218 63.008 63.200 0.044 0.000 0.852 188 S HN 0.281 nan 8.310 nan 0.000 0.457 189 L N 1.675 122.831 121.223 -0.111 0.000 2.093 189 L HA 0.134 4.470 4.340 -0.006 0.000 0.208 189 L C 2.067 178.806 176.870 -0.219 0.000 1.085 189 L CA 1.533 56.265 54.840 -0.180 0.000 0.755 189 L CB -0.788 41.191 42.059 -0.132 0.000 0.904 189 L HN 0.425 nan 8.230 nan 0.000 0.435 190 I N -1.333 119.147 120.570 -0.150 0.000 2.163 190 I HA -0.346 3.821 4.170 -0.006 0.000 0.243 190 I C 2.316 178.333 176.117 -0.167 0.000 1.085 190 I CA 1.164 62.382 61.300 -0.138 0.000 1.347 190 I CB -0.329 37.637 38.000 -0.056 0.000 1.044 190 I HN 0.280 nan 8.210 nan 0.000 0.408 191 M N -0.252 119.309 119.600 -0.065 0.000 2.117 191 M HA -0.184 4.292 4.480 -0.006 0.000 0.262 191 M C 2.400 178.617 176.300 -0.138 0.000 1.065 191 M CA 1.717 57.016 55.300 -0.002 0.000 1.114 191 M CB -1.295 31.429 32.600 0.207 0.000 1.361 191 M HN 0.238 nan 8.290 nan 0.000 0.408 192 L N 0.545 121.634 121.223 -0.223 0.000 2.093 192 L HA -0.045 4.291 4.340 -0.006 0.000 0.208 192 L C 2.460 179.027 176.870 -0.505 0.000 1.085 192 L CA 1.703 56.325 54.840 -0.362 0.000 0.755 192 L CB -0.730 41.026 42.059 -0.504 0.000 0.904 192 L HN 0.245 nan 8.230 nan 0.000 0.435 193 A N -1.052 121.416 122.820 -0.586 0.000 1.902 193 A HA -0.257 4.059 4.320 -0.006 0.000 0.217 193 A C 2.178 179.424 177.584 -0.565 0.000 1.181 193 A CA 1.907 53.521 52.037 -0.705 0.000 0.623 193 A CB -0.515 17.712 19.000 -1.289 0.000 0.818 193 A HN 0.657 nan 8.150 nan 0.000 0.443 194 Q N -0.799 118.746 119.800 -0.424 0.000 2.172 194 Q HA 0.030 4.366 4.340 -0.006 0.000 0.200 194 Q C 2.410 178.326 176.000 -0.140 0.000 0.964 194 Q CA 0.940 56.602 55.803 -0.236 0.000 0.855 194 Q CB -0.327 28.042 28.738 -0.615 0.000 0.918 194 Q HN 0.675 nan 8.270 nan 0.000 0.444 195 A N 1.234 123.993 122.820 -0.102 0.000 1.858 195 A HA -0.288 4.028 4.320 -0.006 0.000 0.216 195 A C 2.098 179.889 177.584 0.344 0.000 1.190 195 A CA 1.781 53.955 52.037 0.227 0.000 0.617 195 A CB -0.615 18.519 19.000 0.224 0.000 0.827 195 A HN 0.258 nan 8.150 nan 0.000 0.443 196 Q N 0.062 119.990 119.800 0.214 0.000 2.112 196 Q HA -0.237 4.099 4.340 -0.006 0.000 0.206 196 Q C 1.929 178.146 176.000 0.363 0.000 0.987 196 Q CA 2.430 58.402 55.803 0.283 0.000 0.858 196 Q CB -0.395 28.517 28.738 0.291 0.000 0.905 196 Q HN 0.779 nan 8.270 nan 0.000 0.420 197 E N -1.236 119.162 120.200 0.331 0.000 2.110 197 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 197 E C 1.763 178.661 176.600 0.497 0.000 0.988 197 E CA 1.314 57.973 56.400 0.432 0.000 0.804 197 E CB 0.047 30.037 29.700 0.482 0.000 0.745 197 E HN 0.302 nan 8.360 nan 0.000 0.458 198 V N 0.440 120.610 119.914 0.426 0.000 2.343 198 V HA -0.228 3.888 4.120 -0.006 0.000 0.247 198 V C 1.955 178.169 176.094 0.200 0.000 1.051 198 V CA 1.707 64.183 62.300 0.293 0.000 1.036 198 V CB -0.593 31.355 31.823 0.209 0.000 0.654 198 V HN 0.301 nan 8.190 nan 0.000 0.451 199 F N -0.353 119.707 119.950 0.184 0.000 2.161 199 F HA -0.200 4.324 4.527 -0.005 0.000 0.300 199 F C 2.168 178.050 175.800 0.138 0.000 1.089 199 F CA 2.261 60.344 58.000 0.138 0.000 1.282 199 F CB -0.671 38.407 39.000 0.130 0.000 1.010 199 F HN 0.237 nan 8.300 nan 0.000 0.485 200 F N 0.423 120.521 119.950 0.247 0.000 2.134 200 F HA -0.186 4.337 4.527 -0.006 0.000 0.299 200 F C 1.880 177.726 175.800 0.077 0.000 1.097 200 F CA 1.579 59.654 58.000 0.126 0.000 1.264 200 F CB -0.623 38.445 39.000 0.113 0.000 1.001 200 F HN -0.125 nan 8.300 nan 0.000 0.479 201 L N 0.368 121.602 121.223 0.018 0.000 2.201 201 L HA -0.165 4.172 4.340 -0.006 0.000 0.212 201 L C 2.421 179.204 176.870 -0.146 0.000 1.105 201 L CA 1.467 56.231 54.840 -0.127 0.000 0.775 201 L CB -0.612 41.521 42.059 0.124 0.000 0.913 201 L HN 0.189 nan 8.230 nan 0.000 0.440 202 K N 0.894 121.237 120.400 -0.095 0.000 2.031 202 K HA -0.062 4.255 4.320 -0.006 0.000 0.205 202 K C 2.016 178.552 176.600 -0.107 0.000 1.049 202 K CA 1.553 57.775 56.287 -0.107 0.000 0.939 202 K CB -0.307 32.103 32.500 -0.150 0.000 0.717 202 K HN 0.114 nan 8.250 nan 0.000 0.438 203 A N 0.109 122.866 122.820 -0.104 0.000 1.933 203 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 203 A C 2.246 179.721 177.584 -0.183 0.000 1.175 203 A CA 2.174 54.145 52.037 -0.110 0.000 0.628 203 A CB -1.179 17.775 19.000 -0.077 0.000 0.814 203 A HN 0.483 nan 8.150 nan 0.000 0.444 204 T N -0.782 113.581 114.554 -0.319 0.000 2.777 204 T HA -0.096 4.250 4.350 -0.006 0.000 0.266 204 T C 2.123 176.735 174.700 -0.148 0.000 1.040 204 T CA 1.202 63.122 62.100 -0.301 0.000 1.141 204 T CB -0.195 68.361 68.868 -0.521 0.000 0.868 204 T HN 0.414 nan 8.240 nan 0.000 0.444 205 R N 0.992 121.415 120.500 -0.128 0.000 2.073 205 R HA -0.066 4.271 4.340 -0.006 0.000 0.234 205 R C 1.224 177.493 176.300 -0.052 0.000 1.134 205 R CA 1.309 57.365 56.100 -0.072 0.000 0.952 205 R CB -0.389 29.873 30.300 -0.063 0.000 0.850 205 R HN 0.290 nan 8.270 nan 0.000 0.433 206 D N 1.520 121.886 120.400 -0.058 0.000 2.348 206 D HA -0.040 4.596 4.640 -0.006 0.000 0.248 206 D C -0.125 176.159 176.300 -0.027 0.000 1.142 206 D CA 0.342 54.320 54.000 -0.037 0.000 0.904 206 D CB -0.296 40.483 40.800 -0.036 0.000 0.901 206 D HN 0.172 nan 8.370 nan 0.000 0.523 207 K N 0.145 120.529 120.400 -0.027 0.000 4.192 207 K HA -0.267 4.049 4.320 -0.006 0.000 0.272 207 K C 0.191 176.787 176.600 -0.007 0.000 0.751 207 K CA 0.405 56.686 56.287 -0.011 0.000 0.611 207 K CB -1.587 30.920 32.500 0.011 0.000 1.942 207 K HN 0.330 nan 8.250 nan 0.000 0.413 208 M N 1.110 120.695 119.600 -0.024 0.000 2.043 208 M HA 0.056 4.532 4.480 -0.006 0.000 0.272 208 M C 0.887 177.187 176.300 -0.001 0.000 1.279 208 M CA 0.269 55.561 55.300 -0.013 0.000 1.109 208 M CB 0.291 32.880 32.600 -0.017 0.000 1.377 208 M HN 0.103 nan 8.290 nan 0.000 0.469 209 K N 1.584 121.988 120.400 0.007 0.000 2.401 209 K HA -0.024 4.292 4.320 -0.006 0.000 0.278 209 K C 0.270 176.886 176.600 0.027 0.000 1.018 209 K CA -0.091 56.208 56.287 0.020 0.000 0.981 209 K CB 0.435 32.945 32.500 0.017 0.000 0.933 209 K HN 0.576 nan 8.250 nan 0.000 0.477 210 D N 2.402 122.839 120.400 0.063 0.000 2.158 210 D HA -0.213 4.424 4.640 -0.006 0.000 0.197 210 D C 1.611 177.965 176.300 0.090 0.000 0.995 210 D CA 1.483 55.555 54.000 0.121 0.000 0.846 210 D CB 0.131 41.015 40.800 0.140 0.000 0.941 210 D HN 0.669 nan 8.370 nan 0.000 0.456 211 A N 0.887 123.739 122.820 0.053 0.000 1.978 211 A HA -0.176 4.140 4.320 -0.006 0.000 0.220 211 A C 2.147 179.756 177.584 0.041 0.000 1.170 211 A CA 0.957 53.020 52.037 0.044 0.000 0.636 211 A CB -0.281 18.734 19.000 0.025 0.000 0.810 211 A HN 0.131 nan 8.150 nan 0.000 0.448 212 I N -0.419 120.169 120.570 0.030 0.000 2.400 212 I HA -0.061 4.105 4.170 -0.006 0.000 0.248 212 I C 2.344 178.480 176.117 0.031 0.000 1.109 212 I CA 0.709 62.025 61.300 0.027 0.000 1.425 212 I CB -1.002 37.010 38.000 0.020 0.000 1.094 212 I HN 0.282 nan 8.210 nan 0.000 0.425 213 I N 0.917 121.478 120.570 -0.015 0.000 2.286 213 I HA -0.269 3.898 4.170 -0.006 0.000 0.248 213 I C 2.646 178.806 176.117 0.072 0.000 1.115 213 I CA 1.232 62.495 61.300 -0.061 0.000 1.392 213 I CB -0.390 37.376 38.000 -0.391 0.000 1.065 213 I HN 0.104 nan 8.210 nan 0.000 0.418 214 A N 0.905 123.780 122.820 0.090 0.000 1.873 214 A HA -0.195 4.122 4.320 -0.006 0.000 0.215 214 A C 2.325 179.967 177.584 0.098 0.000 1.186 214 A CA 1.438 53.564 52.037 0.148 0.000 0.616 214 A CB -0.392 18.704 19.000 0.159 0.000 0.823 214 A HN 0.292 nan 8.150 nan 0.000 0.442 215 K N -0.335 120.105 120.400 0.068 0.000 2.097 215 K HA -0.065 4.251 4.320 -0.006 0.000 0.206 215 K C 1.849 178.472 176.600 0.039 0.000 1.049 215 K CA 1.325 57.636 56.287 0.040 0.000 0.933 215 K CB -0.410 32.105 32.500 0.026 0.000 0.717 215 K HN 0.481 nan 8.250 nan 0.000 0.442 216 L N 0.446 121.720 121.223 0.085 0.000 2.027 216 L HA -0.167 4.169 4.340 -0.006 0.000 0.206 216 L C 2.641 179.582 176.870 0.118 0.000 1.074 216 L CA 1.159 56.075 54.840 0.127 0.000 0.745 216 L CB -0.652 41.540 42.059 0.222 0.000 0.898 216 L HN 0.171 nan 8.230 nan 0.000 0.433 217 A N 0.261 123.151 122.820 0.116 0.000 1.908 217 A HA -0.271 4.046 4.320 -0.006 0.000 0.218 217 A C 2.093 179.646 177.584 -0.053 0.000 1.181 217 A CA 2.298 54.284 52.037 -0.085 0.000 0.627 217 A CB -0.727 18.221 19.000 -0.086 0.000 0.818 217 A HN 0.458 nan 8.150 nan 0.000 0.445 218 N N -0.834 117.861 118.700 -0.009 0.000 2.188 218 N HA -0.166 4.570 4.740 -0.006 0.000 0.184 218 N C 1.870 177.341 175.510 -0.065 0.000 1.018 218 N CA 1.687 54.724 53.050 -0.022 0.000 0.858 218 N CB -0.275 38.211 38.487 -0.002 0.000 0.989 218 N HN 0.482 nan 8.380 nan 0.000 0.426 219 Q N 0.275 120.015 119.800 -0.100 0.000 2.079 219 Q HA 0.143 4.480 4.340 -0.006 0.000 0.200 219 Q C 1.840 177.650 176.000 -0.317 0.000 0.974 219 Q CA 1.765 57.420 55.803 -0.247 0.000 0.840 219 Q CB -0.695 27.906 28.738 -0.229 0.000 0.898 219 Q HN 0.361 nan 8.270 nan 0.000 0.430 220 A N 0.480 123.249 122.820 -0.084 0.000 1.908 220 A HA -0.117 4.199 4.320 -0.006 0.000 0.218 220 A C 2.314 180.017 177.584 0.198 0.000 1.181 220 A CA 2.097 54.179 52.037 0.074 0.000 0.627 220 A CB -1.267 17.826 19.000 0.156 0.000 0.818 220 A HN 0.529 nan 8.150 nan 0.000 0.445 221 A N -0.173 122.732 122.820 0.143 0.000 1.908 221 A HA -0.214 4.102 4.320 -0.006 0.000 0.218 221 A C 1.814 179.575 177.584 0.296 0.000 1.181 221 A CA 2.108 54.281 52.037 0.226 0.000 0.627 221 A CB -0.695 18.318 19.000 0.022 0.000 0.818 221 A HN 0.463 nan 8.150 nan 0.000 0.445 222 D N -1.347 119.087 120.400 0.056 0.000 2.092 222 D HA -0.155 4.482 4.640 -0.006 0.000 0.193 222 D C 1.760 178.037 176.300 -0.039 0.000 0.994 222 D CA 1.491 55.466 54.000 -0.043 0.000 0.828 222 D CB -0.428 40.241 40.800 -0.219 0.000 0.963 222 D HN 0.693 nan 8.370 nan 0.000 0.450 223 Y N -0.680 119.583 120.300 -0.062 0.000 2.128 223 Y HA -0.210 4.336 4.550 -0.006 0.000 0.284 223 Y C 2.399 178.189 175.900 -0.184 0.000 1.154 223 Y CA 0.505 58.499 58.100 -0.177 0.000 1.149 223 Y CB -0.363 37.918 38.460 -0.299 0.000 0.976 223 Y HN -0.034 nan 8.280 nan 0.000 0.505 224 F N -0.432 119.594 119.950 0.127 0.000 2.171 224 F HA -0.167 4.357 4.527 -0.006 0.000 0.300 224 F C 2.499 178.254 175.800 -0.074 0.000 1.090 224 F CA 0.941 58.972 58.000 0.051 0.000 1.293 224 F CB -0.759 38.295 39.000 0.089 0.000 1.013 224 F HN 0.027 nan 8.300 nan 0.000 0.486 225 G N -0.202 108.572 108.800 -0.044 0.000 2.433 225 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.216 225 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.216 225 G C 1.267 175.708 174.900 -0.766 0.000 1.186 225 G CA 1.266 45.870 45.100 -0.826 0.000 0.779 225 G HN 0.197 nan 8.290 nan 0.000 0.543 226 D N 0.923 121.107 120.400 -0.360 0.000 2.097 226 D HA -0.024 4.612 4.640 -0.006 0.000 0.195 226 D C 2.845 179.011 176.300 -0.225 0.000 0.989 226 D CA 1.272 55.112 54.000 -0.267 0.000 0.827 226 D CB -0.549 40.187 40.800 -0.106 0.000 0.966 226 D HN 0.285 nan 8.370 nan 0.000 0.456 227 A N 0.929 123.667 122.820 -0.136 0.000 1.883 227 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 227 A C 2.104 179.686 177.584 -0.002 0.000 1.186 227 A CA 1.748 53.749 52.037 -0.059 0.000 0.624 227 A CB -1.171 17.818 19.000 -0.018 0.000 0.822 227 A HN 0.386 nan 8.150 nan 0.000 0.444 228 F N 0.593 120.521 119.950 -0.037 0.000 2.216 228 F HA -0.013 4.510 4.527 -0.006 0.000 0.300 228 F C 1.694 177.550 175.800 0.093 0.000 1.085 228 F CA 1.586 59.577 58.000 -0.016 0.000 1.326 228 F CB -0.650 38.188 39.000 -0.269 0.000 1.027 228 F HN 0.098 nan 8.300 nan 0.000 0.497 229 K N 0.416 120.574 120.400 -0.404 0.000 2.097 229 K HA -0.158 4.158 4.320 -0.006 0.000 0.206 229 K C 2.083 178.659 176.600 -0.040 0.000 1.049 229 K CA 1.808 57.960 56.287 -0.224 0.000 0.933 229 K CB -0.361 31.924 32.500 -0.359 0.000 0.717 229 K HN 0.474 nan 8.250 nan 0.000 0.442 230 Q N -0.469 119.309 119.800 -0.038 0.000 2.364 230 Q HA -0.122 4.215 4.340 -0.006 0.000 0.209 230 Q C 1.621 177.636 176.000 0.024 0.000 0.977 230 Q CA 0.850 56.653 55.803 0.001 0.000 0.885 230 Q CB 0.043 28.768 28.738 -0.020 0.000 0.941 230 Q HN 0.371 nan 8.270 nan 0.000 0.464 231 C N -0.138 119.208 119.300 0.076 0.000 2.926 231 C HA 0.098 4.554 4.460 -0.006 0.000 0.272 231 C C 2.161 177.053 174.990 -0.164 0.000 1.249 231 C CA -0.448 58.599 59.018 0.049 0.000 1.691 231 C CB -0.252 27.636 27.740 0.246 0.000 1.983 231 C HN 0.494 nan 8.230 nan 0.000 0.615 232 Q N 0.294 119.977 119.800 -0.194 0.000 2.112 232 Q HA -0.186 4.150 4.340 -0.006 0.000 0.206 232 Q C 0.568 176.131 176.000 -0.729 0.000 0.987 232 Q CA 1.852 57.267 55.803 -0.646 0.000 0.858 232 Q CB -0.104 28.212 28.738 -0.703 0.000 0.905 232 Q HN 0.827 nan 8.270 nan 0.000 0.420 233 Y N -0.616 119.593 120.300 -0.153 0.000 2.681 233 Y HA 0.233 4.779 4.550 -0.006 0.000 0.267 233 Y C -0.194 175.640 175.900 -0.110 0.000 1.166 233 Y CA -0.501 57.526 58.100 -0.123 0.000 1.209 233 Y CB 0.763 39.183 38.460 -0.067 0.000 1.161 233 Y HN -0.245 nan 8.280 nan 0.000 0.534 234 K N 0.442 120.813 120.400 -0.048 0.000 2.371 234 K HA 0.262 4.578 4.320 -0.006 0.000 0.251 234 K C -1.053 175.498 176.600 -0.082 0.000 0.934 234 K CA -0.536 55.727 56.287 -0.040 0.000 0.798 234 K CB 2.319 34.800 32.500 -0.031 0.000 1.204 234 K HN -0.085 nan 8.250 nan 0.000 0.427 235 D N 0.913 121.280 120.400 -0.054 0.000 2.891 235 D HA 0.149 4.786 4.640 -0.006 0.000 0.332 235 D C 0.256 176.530 176.300 -0.043 0.000 1.369 235 D CA 0.114 54.080 54.000 -0.056 0.000 0.827 235 D CB 0.631 41.406 40.800 -0.041 0.000 1.141 235 D HN 0.381 nan 8.370 nan 0.000 0.464 236 T N -0.456 114.062 114.554 -0.059 0.000 2.732 236 T HA 0.093 4.439 4.350 -0.006 0.000 0.261 236 T C 1.174 175.756 174.700 -0.196 0.000 1.040 236 T CA 0.538 62.599 62.100 -0.065 0.000 1.145 236 T CB 0.178 69.013 68.868 -0.054 0.000 0.866 236 T HN 0.155 nan 8.240 nan 0.000 0.427 237 L N 1.687 122.735 121.223 -0.291 0.000 2.439 237 L HA 0.329 4.665 4.340 -0.006 0.000 0.261 237 L C -2.208 174.521 176.870 -0.236 0.000 1.153 237 L CA -2.333 52.223 54.840 -0.473 0.000 0.808 237 L CB -0.227 41.592 42.059 -0.399 0.000 1.126 237 L HN -0.027 nan 8.230 nan 0.000 0.460 238 P HA -0.009 nan 4.420 nan 0.000 0.268 238 P C -0.090 177.202 177.300 -0.013 0.000 1.208 238 P CA -0.207 62.874 63.100 -0.031 0.000 0.777 238 P CB 0.432 32.152 31.700 0.034 0.000 0.875 239 K N 1.160 121.578 120.400 0.030 0.000 2.211 239 K HA -0.170 4.147 4.320 -0.006 0.000 0.203 239 K C 0.923 177.536 176.600 0.022 0.000 1.050 239 K CA 1.526 57.837 56.287 0.039 0.000 0.945 239 K CB -0.382 32.162 32.500 0.073 0.000 0.732 239 K HN 0.259 nan 8.250 nan 0.000 0.451 240 E N 1.300 121.522 120.200 0.037 0.000 2.338 240 E HA -0.075 4.271 4.350 -0.006 0.000 0.197 240 E C 1.825 178.318 176.600 -0.178 0.000 1.007 240 E CA 0.628 57.006 56.400 -0.036 0.000 0.849 240 E CB -0.178 29.602 29.700 0.134 0.000 0.774 240 E HN 0.099 nan 8.360 nan 0.000 0.506 241 V N 0.509 120.370 119.914 -0.087 0.000 2.283 241 V HA -0.205 3.912 4.120 -0.006 0.000 0.243 241 V C 1.867 177.896 176.094 -0.108 0.000 1.039 241 V CA 1.649 63.900 62.300 -0.081 0.000 1.016 241 V CB -0.463 31.328 31.823 -0.053 0.000 0.650 241 V HN 0.249 nan 8.190 nan 0.000 0.449 242 F N 2.692 122.522 119.950 -0.201 0.000 2.075 242 F HA -0.073 4.450 4.527 -0.006 0.000 0.297 242 F C 0.070 175.654 175.800 -0.359 0.000 1.113 242 F CA 1.938 59.815 58.000 -0.206 0.000 1.218 242 F CB -1.625 37.282 39.000 -0.156 0.000 0.984 242 F HN 0.211 nan 8.300 nan 0.000 0.472 243 P HA -0.157 nan 4.420 nan 0.000 0.216 243 P C 2.062 178.777 177.300 -0.975 0.000 1.150 243 P CA 1.844 64.422 63.100 -0.870 0.000 0.837 243 P CB -0.239 30.959 31.700 -0.838 0.000 0.786 244 V N 0.216 119.711 119.914 -0.699 0.000 2.358 244 V HA -0.204 3.912 4.120 -0.006 0.000 0.246 244 V C 2.815 178.606 176.094 -0.505 0.000 1.047 244 V CA 1.520 63.520 62.300 -0.500 0.000 1.035 244 V CB -1.153 30.499 31.823 -0.286 0.000 0.658 244 V HN 0.015 nan 8.190 nan 0.000 0.452 245 L N -0.042 120.930 121.223 -0.419 0.000 2.056 245 L HA -0.106 4.231 4.340 -0.006 0.000 0.207 245 L C 2.788 179.435 176.870 -0.371 0.000 1.078 245 L CA 1.414 56.105 54.840 -0.249 0.000 0.749 245 L CB -0.914 41.129 42.059 -0.027 0.000 0.901 245 L HN 0.345 nan 8.230 nan 0.000 0.433 246 A N 0.466 122.793 122.820 -0.823 0.000 1.873 246 A HA -0.271 4.045 4.320 -0.006 0.000 0.218 246 A C 2.548 179.676 177.584 -0.759 0.000 1.193 246 A CA 2.236 53.618 52.037 -1.091 0.000 0.629 246 A CB -0.883 17.188 19.000 -1.548 0.000 0.826 246 A HN 0.415 nan 8.150 nan 0.000 0.447 247 A N -0.554 121.687 122.820 -0.966 0.000 1.877 247 A HA -0.162 4.154 4.320 -0.006 0.000 0.216 247 A C 2.130 179.471 177.584 -0.405 0.000 1.186 247 A CA 1.806 53.502 52.037 -0.568 0.000 0.620 247 A CB -0.441 18.281 19.000 -0.463 0.000 0.822 247 A HN 0.542 nan 8.150 nan 0.000 0.443 248 K N -1.485 118.583 120.400 -0.554 0.000 2.211 248 K HA -0.148 4.168 4.320 -0.006 0.000 0.203 248 K C 1.984 178.285 176.600 -0.498 0.000 1.050 248 K CA 1.281 57.136 56.287 -0.720 0.000 0.945 248 K CB -0.293 31.356 32.500 -1.419 0.000 0.732 248 K HN 0.713 nan 8.250 nan 0.000 0.451 249 H N 0.761 119.638 119.070 -0.322 0.000 2.319 249 H HA -0.140 4.412 4.556 -0.006 0.000 0.299 249 H C 1.841 177.135 175.328 -0.056 0.000 1.092 249 H CA 1.843 57.880 56.048 -0.020 0.000 1.302 249 H CB -0.367 29.523 29.762 0.214 0.000 1.373 249 H HN 0.148 nan 8.280 nan 0.000 0.497 250 C N -0.324 118.861 119.300 -0.192 0.000 2.457 250 C HA 0.025 4.481 4.460 -0.006 0.000 0.278 250 C C 2.986 177.874 174.990 -0.169 0.000 1.309 250 C CA 0.704 59.595 59.018 -0.211 0.000 1.735 250 C CB -0.947 26.735 27.740 -0.097 0.000 1.992 250 C HN 0.578 nan 8.230 nan 0.000 0.493 251 I N 0.215 120.690 120.570 -0.158 0.000 2.315 251 I HA -0.198 3.969 4.170 -0.006 0.000 0.248 251 I C 2.559 178.605 176.117 -0.119 0.000 1.117 251 I CA 1.253 62.498 61.300 -0.091 0.000 1.404 251 I CB -0.287 37.622 38.000 -0.152 0.000 1.071 251 I HN 0.257 nan 8.210 nan 0.000 0.419 252 M N -0.288 119.191 119.600 -0.202 0.000 2.200 252 M HA -0.175 4.301 4.480 -0.006 0.000 0.265 252 M C 2.255 178.472 176.300 -0.138 0.000 1.066 252 M CA 1.636 56.811 55.300 -0.209 0.000 1.127 252 M CB -1.008 31.523 32.600 -0.116 0.000 1.379 252 M HN 0.304 nan 8.290 nan 0.000 0.420 253 Q N -0.402 119.300 119.800 -0.163 0.000 2.084 253 Q HA -0.104 4.233 4.340 -0.006 0.000 0.202 253 Q C 2.144 178.082 176.000 -0.104 0.000 0.978 253 Q CA 1.735 57.443 55.803 -0.159 0.000 0.844 253 Q CB -0.186 28.390 28.738 -0.271 0.000 0.898 253 Q HN 0.556 nan 8.270 nan 0.000 0.426 254 A N 1.340 124.117 122.820 -0.071 0.000 1.930 254 A HA -0.184 4.133 4.320 -0.006 0.000 0.217 254 A C 1.759 179.504 177.584 0.269 0.000 1.175 254 A CA 1.298 53.346 52.037 0.019 0.000 0.627 254 A CB -0.373 18.632 19.000 0.009 0.000 0.815 254 A HN 0.300 nan 8.150 nan 0.000 0.443 255 N N 0.526 119.404 118.700 0.296 0.000 2.142 255 N HA -0.110 4.627 4.740 -0.006 0.000 0.186 255 N C 2.000 177.764 175.510 0.424 0.000 1.023 255 N CA 1.481 54.785 53.050 0.423 0.000 0.852 255 N CB -0.558 37.978 38.487 0.082 0.000 0.998 255 N HN 0.446 nan 8.380 nan 0.000 0.424 256 A N 1.897 124.834 122.820 0.196 0.000 1.892 256 A HA -0.173 4.143 4.320 -0.006 0.000 0.218 256 A C 2.102 179.800 177.584 0.191 0.000 1.188 256 A CA 1.415 53.555 52.037 0.173 0.000 0.631 256 A CB -0.344 18.698 19.000 0.070 0.000 0.822 256 A HN 0.187 nan 8.150 nan 0.000 0.447 257 E N -1.561 118.732 120.200 0.155 0.000 2.107 257 E HA -0.141 4.206 4.350 -0.006 0.000 0.191 257 E C 1.843 178.535 176.600 0.154 0.000 0.982 257 E CA 1.222 57.700 56.400 0.130 0.000 0.809 257 E CB -0.488 29.258 29.700 0.076 0.000 0.756 257 E HN 0.797 nan 8.360 nan 0.000 0.459 258 Y N 1.777 122.135 120.300 0.096 0.000 2.145 258 Y HA -0.234 4.313 4.550 -0.006 0.000 0.286 258 Y C 2.335 178.217 175.900 -0.029 0.000 1.145 258 Y CA 1.877 60.005 58.100 0.046 0.000 1.148 258 Y CB -0.327 38.224 38.460 0.151 0.000 0.981 258 Y HN 0.159 nan 8.280 nan 0.000 0.507 259 H N -0.993 118.114 119.070 0.062 0.000 2.389 259 H HA -0.132 4.420 4.556 -0.006 0.000 0.299 259 H C 2.022 177.324 175.328 -0.043 0.000 1.081 259 H CA 1.648 57.678 56.048 -0.030 0.000 1.345 259 H CB -0.151 29.688 29.762 0.128 0.000 1.393 259 H HN 0.375 nan 8.280 nan 0.000 0.520 260 Q N 1.080 120.940 119.800 0.100 0.000 2.230 260 Q HA -0.099 4.237 4.340 -0.006 0.000 0.202 260 Q C 2.505 178.500 176.000 -0.008 0.000 0.963 260 Q CA 1.332 57.166 55.803 0.051 0.000 0.866 260 Q CB -0.023 28.754 28.738 0.066 0.000 0.931 260 Q HN 0.363 nan 8.270 nan 0.000 0.452 261 S N -0.828 114.844 115.700 -0.045 0.000 2.402 261 S HA -0.108 4.359 4.470 -0.006 0.000 0.229 261 S C 1.864 176.397 174.600 -0.113 0.000 1.021 261 S CA 0.968 59.126 58.200 -0.070 0.000 0.974 261 S CB -0.387 62.776 63.200 -0.062 0.000 0.800 261 S HN 0.479 nan 8.310 nan 0.000 0.484 262 I N 0.702 121.159 120.570 -0.188 0.000 2.315 262 I HA -0.085 4.081 4.170 -0.006 0.000 0.248 262 I C 2.452 178.525 176.117 -0.072 0.000 1.117 262 I CA 0.826 62.035 61.300 -0.151 0.000 1.404 262 I CB -0.364 37.513 38.000 -0.204 0.000 1.071 262 I HN 0.314 nan 8.210 nan 0.000 0.419 263 L N 1.173 122.367 121.223 -0.050 0.000 2.046 263 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 263 L C 2.575 179.408 176.870 -0.062 0.000 1.077 263 L CA 2.127 56.945 54.840 -0.037 0.000 0.747 263 L CB -0.816 41.235 42.059 -0.013 0.000 0.896 263 L HN 0.201 nan 8.230 nan 0.000 0.432 264 A N -0.601 122.179 122.820 -0.066 0.000 1.865 264 A HA -0.292 4.024 4.320 -0.006 0.000 0.217 264 A C 2.477 179.966 177.584 -0.159 0.000 1.191 264 A CA 2.153 54.132 52.037 -0.096 0.000 0.623 264 A CB -0.695 18.267 19.000 -0.063 0.000 0.826 264 A HN 0.487 nan 8.150 nan 0.000 0.444 265 K N -0.607 119.730 120.400 -0.104 0.000 2.032 265 K HA -0.231 4.085 4.320 -0.006 0.000 0.209 265 K C 2.306 178.822 176.600 -0.140 0.000 1.048 265 K CA 1.815 58.053 56.287 -0.081 0.000 0.927 265 K CB -0.259 32.275 32.500 0.057 0.000 0.712 265 K HN 0.636 nan 8.250 nan 0.000 0.441 266 Q N 0.082 119.830 119.800 -0.086 0.000 2.152 266 Q HA -0.223 4.114 4.340 -0.006 0.000 0.206 266 Q C 1.634 177.559 176.000 -0.125 0.000 0.985 266 Q CA 1.709 57.466 55.803 -0.076 0.000 0.863 266 Q CB -0.001 28.709 28.738 -0.047 0.000 0.904 266 Q HN 0.457 nan 8.270 nan 0.000 0.422 267 Q N -0.174 119.526 119.800 -0.167 0.000 2.320 267 Q HA 0.057 4.393 4.340 -0.006 0.000 0.201 267 Q C -0.423 175.387 176.000 -0.317 0.000 0.910 267 Q CA -0.002 55.689 55.803 -0.187 0.000 0.946 267 Q CB 0.458 29.112 28.738 -0.141 0.000 1.062 267 Q HN 0.177 nan 8.270 nan 0.000 0.503 268 K N 0.117 120.194 120.400 -0.540 0.000 3.230 268 K HA -0.182 4.135 4.320 -0.006 0.000 0.285 268 K C -0.790 175.165 176.600 -1.076 0.000 1.196 268 K CA 0.650 56.288 56.287 -1.083 0.000 0.838 268 K CB -1.235 30.886 32.500 -0.633 0.000 1.262 268 K HN 0.086 nan 8.250 nan 0.000 0.492 269 K N 0.542 120.528 120.400 -0.690 0.000 2.291 269 K HA 0.244 4.560 4.320 -0.006 0.000 0.242 269 K C 0.315 176.753 176.600 -0.269 0.000 1.098 269 K CA -0.315 55.751 56.287 -0.368 0.000 1.036 269 K CB 0.070 32.449 32.500 -0.202 0.000 1.655 269 K HN 0.103 nan 8.250 nan 0.000 0.432 270 F N -0.377 119.512 119.950 -0.103 0.000 2.416 270 F HA -0.023 4.500 4.527 -0.006 0.000 0.296 270 F C 2.287 178.076 175.800 -0.017 0.000 1.099 270 F CA 0.246 58.192 58.000 -0.089 0.000 1.427 270 F CB 0.292 39.197 39.000 -0.158 0.000 1.079 270 F HN 0.595 nan 8.300 nan 0.000 0.536 271 G N -0.054 108.846 108.800 0.167 0.000 2.404 271 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.215 271 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.215 271 G C 1.433 176.375 174.900 0.070 0.000 1.174 271 G CA 0.810 45.978 45.100 0.113 0.000 0.780 271 G HN 0.392 nan 8.290 nan 0.000 0.537 272 E N 0.378 120.599 120.200 0.034 0.000 2.118 272 E HA -0.203 4.143 4.350 -0.006 0.000 0.195 272 E C 2.179 178.797 176.600 0.030 0.000 0.992 272 E CA 1.336 57.746 56.400 0.018 0.000 0.804 272 E CB -0.245 29.448 29.700 -0.010 0.000 0.741 272 E HN 0.617 nan 8.360 nan 0.000 0.458 273 E N 0.307 120.531 120.200 0.040 0.000 2.058 273 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 273 E C 2.164 178.804 176.600 0.065 0.000 0.997 273 E CA 1.508 57.939 56.400 0.052 0.000 0.801 273 E CB -0.113 29.645 29.700 0.098 0.000 0.746 273 E HN 0.411 nan 8.360 nan 0.000 0.450 274 I N 0.608 121.227 120.570 0.082 0.000 2.252 274 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 274 I C 2.559 178.713 176.117 0.062 0.000 1.102 274 I CA 0.913 62.258 61.300 0.075 0.000 1.385 274 I CB -0.253 37.797 38.000 0.083 0.000 1.064 274 I HN 0.154 nan 8.210 nan 0.000 0.414 275 A N 0.913 123.767 122.820 0.056 0.000 1.877 275 A HA -0.219 4.097 4.320 -0.006 0.000 0.216 275 A C 2.390 180.015 177.584 0.068 0.000 1.186 275 A CA 1.568 53.633 52.037 0.046 0.000 0.620 275 A CB -0.600 18.418 19.000 0.030 0.000 0.822 275 A HN 0.297 nan 8.150 nan 0.000 0.443 276 R N -0.683 119.861 120.500 0.073 0.000 2.081 276 R HA -0.051 4.285 4.340 -0.006 0.000 0.235 276 R C 2.075 178.441 176.300 0.110 0.000 1.131 276 R CA 1.477 57.639 56.100 0.104 0.000 0.960 276 R CB -0.562 29.783 30.300 0.076 0.000 0.856 276 R HN 0.502 nan 8.270 nan 0.000 0.436 277 L N 0.735 122.007 121.223 0.083 0.000 2.131 277 L HA -0.200 4.137 4.340 -0.006 0.000 0.210 277 L C 2.494 179.397 176.870 0.054 0.000 1.092 277 L CA 1.304 56.190 54.840 0.075 0.000 0.759 277 L CB -0.285 41.817 42.059 0.072 0.000 0.903 277 L HN 0.282 nan 8.230 nan 0.000 0.435 278 Q N -1.242 118.598 119.800 0.068 0.000 2.079 278 Q HA -0.231 4.105 4.340 -0.006 0.000 0.200 278 Q C 2.086 178.146 176.000 0.100 0.000 0.974 278 Q CA 1.402 57.241 55.803 0.059 0.000 0.840 278 Q CB -0.192 28.577 28.738 0.052 0.000 0.898 278 Q HN 0.588 nan 8.270 nan 0.000 0.430 279 H N -0.053 119.015 119.070 -0.003 0.000 2.290 279 H HA -0.175 4.378 4.556 -0.006 0.000 0.298 279 H C 2.030 177.345 175.328 -0.022 0.000 1.087 279 H CA 1.072 57.116 56.048 -0.007 0.000 1.291 279 H CB 0.151 29.915 29.762 0.005 0.000 1.369 279 H HN 0.314 nan 8.280 nan 0.000 0.492 280 A N 1.072 123.869 122.820 -0.039 0.000 1.917 280 A HA -0.225 4.091 4.320 -0.006 0.000 0.219 280 A C 2.581 180.059 177.584 -0.176 0.000 1.182 280 A CA 1.973 53.925 52.037 -0.141 0.000 0.633 280 A CB -1.147 17.814 19.000 -0.064 0.000 0.819 280 A HN 0.621 nan 8.150 nan 0.000 0.448 281 A N -0.824 121.925 122.820 -0.118 0.000 1.969 281 A HA -0.129 4.187 4.320 -0.006 0.000 0.218 281 A C 2.042 179.575 177.584 -0.086 0.000 1.169 281 A CA 1.675 53.635 52.037 -0.128 0.000 0.635 281 A CB -0.432 18.520 19.000 -0.079 0.000 0.810 281 A HN 0.705 nan 8.150 nan 0.000 0.445 282 E N 0.016 120.194 120.200 -0.037 0.000 2.046 282 E HA -0.130 4.216 4.350 -0.006 0.000 0.190 282 E C 1.939 178.520 176.600 -0.032 0.000 0.982 282 E CA 0.878 57.273 56.400 -0.007 0.000 0.800 282 E CB -0.199 29.539 29.700 0.064 0.000 0.756 282 E HN 0.611 nan 8.360 nan 0.000 0.449 283 L N 0.895 122.077 121.223 -0.069 0.000 1.989 283 L HA -0.237 4.100 4.340 -0.006 0.000 0.211 283 L C 2.611 179.432 176.870 -0.082 0.000 1.071 283 L CA 0.853 55.633 54.840 -0.099 0.000 0.749 283 L CB -0.404 41.539 42.059 -0.192 0.000 0.890 283 L HN 0.298 nan 8.230 nan 0.000 0.431 284 I N -0.029 120.473 120.570 -0.113 0.000 2.394 284 I HA -0.267 3.900 4.170 -0.006 0.000 0.251 284 I C 2.515 178.589 176.117 -0.073 0.000 1.136 284 I CA 1.404 62.642 61.300 -0.103 0.000 1.425 284 I CB -0.930 36.940 38.000 -0.217 0.000 1.079 284 I HN 0.333 nan 8.210 nan 0.000 0.425 285 K N 0.490 120.845 120.400 -0.075 0.000 2.097 285 K HA -0.141 4.175 4.320 -0.006 0.000 0.205 285 K C 1.984 178.552 176.600 -0.052 0.000 1.050 285 K CA 1.652 57.904 56.287 -0.057 0.000 0.938 285 K CB 0.095 32.565 32.500 -0.051 0.000 0.718 285 K HN 0.219 nan 8.250 nan 0.000 0.442 286 T N 0.499 115.024 114.554 -0.049 0.000 2.821 286 T HA -0.094 4.252 4.350 -0.006 0.000 0.267 286 T C 1.817 176.474 174.700 -0.071 0.000 1.046 286 T CA 1.259 63.323 62.100 -0.060 0.000 1.139 286 T CB -0.046 68.799 68.868 -0.038 0.000 0.871 286 T HN -0.011 nan 8.240 nan 0.000 0.454 287 V N 1.658 121.568 119.914 -0.008 0.000 2.379 287 V HA -0.093 4.024 4.120 -0.006 0.000 0.245 287 V C 2.915 179.026 176.094 0.028 0.000 1.044 287 V CA 1.512 63.858 62.300 0.077 0.000 1.036 287 V CB -1.194 30.678 31.823 0.082 0.000 0.664 287 V HN 0.508 nan 8.190 nan 0.000 0.453 288 A N 0.705 123.520 122.820 -0.007 0.000 1.940 288 A HA -0.225 4.091 4.320 -0.006 0.000 0.219 288 A C 2.510 180.069 177.584 -0.042 0.000 1.176 288 A CA 2.516 54.543 52.037 -0.016 0.000 0.631 288 A CB -0.602 18.383 19.000 -0.025 0.000 0.814 288 A HN 0.687 nan 8.150 nan 0.000 0.446 289 S N -1.698 113.957 115.700 -0.074 0.000 2.470 289 S HA 0.074 4.541 4.470 -0.006 0.000 0.222 289 S C 1.966 176.476 174.600 -0.151 0.000 1.024 289 S CA 0.731 58.875 58.200 -0.092 0.000 0.931 289 S CB -0.176 62.975 63.200 -0.083 0.000 0.791 289 S HN 0.553 nan 8.310 nan 0.000 0.513 290 R N -0.623 119.717 120.500 -0.267 0.000 2.128 290 R HA 0.260 4.597 4.340 -0.006 0.000 0.211 290 R C 0.438 176.392 176.300 -0.577 0.000 1.067 290 R CA 0.764 56.547 56.100 -0.530 0.000 1.010 290 R CB 0.108 29.873 30.300 -0.892 0.000 0.922 290 R HN 0.570 nan 8.270 nan 0.000 0.457 291 Y N 0.143 120.450 120.300 0.013 0.000 2.706 291 Y HA 0.085 4.631 4.550 -0.006 0.000 0.255 291 Y C 0.850 176.807 175.900 0.096 0.000 1.163 291 Y CA -0.696 57.457 58.100 0.089 0.000 1.174 291 Y CB 0.647 39.111 38.460 0.007 0.000 1.200 291 Y HN 0.140 nan 8.280 nan 0.000 0.544 292 D N 0.789 121.250 120.400 0.101 0.000 2.310 292 D HA -0.228 4.408 4.640 -0.006 0.000 0.212 292 D C 1.085 177.365 176.300 -0.033 0.000 0.965 292 D CA 1.126 55.145 54.000 0.033 0.000 0.879 292 D CB -0.077 40.718 40.800 -0.008 0.000 0.921 292 D HN 0.708 nan 8.370 nan 0.000 0.510 293 E N -0.750 119.377 120.200 -0.123 0.000 2.511 293 E HA -0.118 4.228 4.350 -0.006 0.000 0.196 293 E C 0.654 176.929 176.600 -0.541 0.000 1.066 293 E CA 0.378 56.575 56.400 -0.338 0.000 0.871 293 E CB -0.228 29.220 29.700 -0.421 0.000 0.863 293 E HN 0.334 nan 8.360 nan 0.000 0.520 294 Y N -0.037 120.277 120.300 0.023 0.000 2.589 294 Y HA 0.217 4.763 4.550 -0.006 0.000 0.271 294 Y C 0.675 176.557 175.900 -0.030 0.000 1.107 294 Y CA -0.149 57.948 58.100 -0.005 0.000 1.273 294 Y CB 1.243 39.690 38.460 -0.022 0.000 1.266 294 Y HN 0.053 nan 8.280 nan 0.000 0.504 295 V N -1.522 118.455 119.914 0.106 0.000 3.007 295 V HA 0.521 4.637 4.120 -0.006 0.000 0.311 295 V C -1.177 174.932 176.094 0.025 0.000 1.120 295 V CA -1.321 61.000 62.300 0.035 0.000 0.980 295 V CB 2.109 33.932 31.823 0.000 0.000 1.033 295 V HN 0.189 nan 8.190 nan 0.000 0.429 296 N N 1.187 119.895 118.700 0.013 0.000 2.476 296 N HA 0.607 5.343 4.740 -0.006 0.000 0.257 296 N C -0.471 175.056 175.510 0.027 0.000 0.970 296 N CA -0.495 52.565 53.050 0.016 0.000 0.938 296 N CB 2.031 40.525 38.487 0.012 0.000 1.144 296 N HN 0.591 nan 8.380 nan 0.000 0.500 297 V N 4.174 124.111 119.914 0.038 0.000 3.380 297 V HA 0.132 4.249 4.120 -0.006 0.000 0.307 297 V C 1.714 177.852 176.094 0.073 0.000 1.434 297 V CA -0.005 62.339 62.300 0.073 0.000 1.075 297 V CB -0.168 31.692 31.823 0.063 0.000 0.954 297 V HN 0.700 nan 8.190 nan 0.000 0.444 298 K N 0.670 121.095 120.400 0.042 0.000 1.991 298 K HA -0.197 4.120 4.320 -0.006 0.000 0.212 298 K C 1.631 178.253 176.600 0.037 0.000 1.049 298 K CA 2.138 58.440 56.287 0.025 0.000 0.932 298 K CB -0.173 32.336 32.500 0.015 0.000 0.717 298 K HN 0.443 nan 8.250 nan 0.000 0.441 299 D N 0.050 120.481 120.400 0.052 0.000 2.182 299 D HA -0.166 4.470 4.640 -0.006 0.000 0.201 299 D C 1.641 178.005 176.300 0.107 0.000 0.986 299 D CA 0.752 54.787 54.000 0.059 0.000 0.847 299 D CB -0.270 40.559 40.800 0.048 0.000 0.942 299 D HN 0.105 nan 8.370 nan 0.000 0.467 300 F N 1.055 120.953 119.950 -0.086 0.000 2.206 300 F HA -0.059 4.464 4.527 -0.006 0.000 0.298 300 F C 2.482 178.193 175.800 -0.147 0.000 1.090 300 F CA 0.741 58.653 58.000 -0.147 0.000 1.323 300 F CB -0.626 38.295 39.000 -0.131 0.000 1.028 300 F HN -0.138 nan 8.300 nan 0.000 0.492 301 S N 0.045 115.694 115.700 -0.085 0.000 2.348 301 S HA -0.188 4.279 4.470 -0.006 0.000 0.221 301 S C 1.831 176.353 174.600 -0.129 0.000 1.033 301 S CA 1.784 59.877 58.200 -0.178 0.000 1.010 301 S CB -0.509 62.636 63.200 -0.093 0.000 0.891 301 S HN 0.398 nan 8.310 nan 0.000 0.442 302 D N 1.005 121.370 120.400 -0.057 0.000 2.123 302 D HA -0.121 4.516 4.640 -0.006 0.000 0.196 302 D C 1.951 178.231 176.300 -0.032 0.000 0.992 302 D CA 1.199 55.180 54.000 -0.033 0.000 0.833 302 D CB -0.359 40.438 40.800 -0.005 0.000 0.954 302 D HN 0.512 nan 8.370 nan 0.000 0.455 303 K N 0.335 120.716 120.400 -0.032 0.000 2.057 303 K HA -0.081 4.235 4.320 -0.006 0.000 0.206 303 K C 2.202 178.779 176.600 -0.038 0.000 1.050 303 K CA 0.749 57.026 56.287 -0.016 0.000 0.935 303 K CB -0.100 32.400 32.500 0.000 0.000 0.715 303 K HN 0.071 nan 8.250 nan 0.000 0.439 304 I N 1.453 121.914 120.570 -0.183 0.000 2.142 304 I HA -0.283 3.883 4.170 -0.006 0.000 0.240 304 I C 1.861 177.956 176.117 -0.038 0.000 1.078 304 I CA 1.105 62.326 61.300 -0.133 0.000 1.343 304 I CB -0.440 37.357 38.000 -0.338 0.000 1.046 304 I HN 0.191 nan 8.210 nan 0.000 0.405 305 N N 0.550 119.210 118.700 -0.067 0.000 2.348 305 N HA -0.170 4.566 4.740 -0.006 0.000 0.185 305 N C 1.845 177.353 175.510 -0.004 0.000 1.019 305 N CA 0.992 54.022 53.050 -0.034 0.000 0.880 305 N CB -0.313 38.148 38.487 -0.043 0.000 0.965 305 N HN 0.296 nan 8.380 nan 0.000 0.437 306 R N -0.013 120.492 120.500 0.008 0.000 2.093 306 R HA 0.126 4.462 4.340 -0.006 0.000 0.224 306 R C 1.786 178.112 176.300 0.044 0.000 1.101 306 R CA 1.014 57.129 56.100 0.025 0.000 0.979 306 R CB 0.000 30.320 30.300 0.033 0.000 0.877 306 R HN 0.161 nan 8.270 nan 0.000 0.441 307 A N 0.567 123.430 122.820 0.072 0.000 1.970 307 A HA -0.073 4.243 4.320 -0.006 0.000 0.216 307 A C 1.860 179.484 177.584 0.067 0.000 1.170 307 A CA 0.542 52.634 52.037 0.091 0.000 0.645 307 A CB -0.270 18.828 19.000 0.162 0.000 0.816 307 A HN 0.289 nan 8.150 nan 0.000 0.447 308 L N -0.047 121.208 121.223 0.054 0.000 2.005 308 L HA 0.034 4.371 4.340 -0.006 0.000 0.207 308 L C 2.668 179.557 176.870 0.033 0.000 1.072 308 L CA 2.115 56.981 54.840 0.043 0.000 0.744 308 L CB -1.002 41.074 42.059 0.027 0.000 0.895 308 L HN 0.326 nan 8.230 nan 0.000 0.433 309 A N -0.169 122.664 122.820 0.022 0.000 1.873 309 A HA -0.248 4.069 4.320 -0.006 0.000 0.218 309 A C 2.469 180.061 177.584 0.013 0.000 1.193 309 A CA 2.579 54.624 52.037 0.013 0.000 0.629 309 A CB -1.436 17.567 19.000 0.005 0.000 0.826 309 A HN 0.613 nan 8.150 nan 0.000 0.447 310 A N -0.435 122.395 122.820 0.017 0.000 1.883 310 A HA 0.120 4.436 4.320 -0.006 0.000 0.217 310 A C 2.538 180.132 177.584 0.017 0.000 1.186 310 A CA 2.419 54.464 52.037 0.014 0.000 0.624 310 A CB -1.106 17.907 19.000 0.022 0.000 0.822 310 A HN 1.206 nan 8.150 nan 0.000 0.444 311 A N -0.633 122.208 122.820 0.034 0.000 1.933 311 A HA -0.146 4.171 4.320 -0.006 0.000 0.218 311 A C 2.132 179.742 177.584 0.043 0.000 1.175 311 A CA 1.900 53.963 52.037 0.043 0.000 0.628 311 A CB -0.374 18.670 19.000 0.073 0.000 0.814 311 A HN 0.540 nan 8.150 nan 0.000 0.444 312 K N -0.389 120.036 120.400 0.041 0.000 2.062 312 K HA -0.057 4.259 4.320 -0.006 0.000 0.205 312 K C 2.103 178.726 176.600 0.037 0.000 1.051 312 K CA 1.382 57.696 56.287 0.045 0.000 0.941 312 K CB -0.117 32.407 32.500 0.040 0.000 0.719 312 K HN 0.385 nan 8.250 nan 0.000 0.440 313 K N 0.650 121.061 120.400 0.017 0.000 2.063 313 K HA -0.170 4.146 4.320 -0.006 0.000 0.208 313 K C 1.497 178.103 176.600 0.010 0.000 1.048 313 K CA 1.815 58.105 56.287 0.004 0.000 0.928 313 K CB -0.004 32.478 32.500 -0.031 0.000 0.713 313 K HN 0.084 nan 8.250 nan 0.000 0.442 314 D N -0.278 120.111 120.400 -0.018 0.000 2.213 314 D HA -0.084 4.552 4.640 -0.006 0.000 0.205 314 D C 1.532 177.727 176.300 -0.176 0.000 0.961 314 D CA 0.734 54.678 54.000 -0.093 0.000 0.853 314 D CB -0.184 40.570 40.800 -0.077 0.000 0.967 314 D HN 0.086 nan 8.370 nan 0.000 0.496 315 N N 0.562 119.256 118.700 -0.009 0.000 2.188 315 N HA -0.122 4.615 4.740 -0.006 0.000 0.184 315 N C 0.999 176.507 175.510 -0.003 0.000 1.018 315 N CA 1.107 54.189 53.050 0.054 0.000 0.858 315 N CB 0.096 38.663 38.487 0.134 0.000 0.989 315 N HN -0.031 nan 8.380 nan 0.000 0.426 316 D N -0.948 119.491 120.400 0.066 0.000 2.149 316 D HA -0.090 4.546 4.640 -0.006 0.000 0.201 316 D C 1.345 177.758 176.300 0.187 0.000 0.972 316 D CA 0.626 54.729 54.000 0.171 0.000 0.835 316 D CB -0.292 40.591 40.800 0.140 0.000 0.966 316 D HN 0.285 nan 8.370 nan 0.000 0.476 317 F N 0.158 120.037 119.950 -0.119 0.000 2.416 317 F HA 0.154 4.677 4.527 -0.006 0.000 0.296 317 F C 1.776 177.353 175.800 -0.373 0.000 1.099 317 F CA 0.774 58.682 58.000 -0.154 0.000 1.427 317 F CB 0.322 39.234 39.000 -0.146 0.000 1.079 317 F HN -0.139 nan 8.300 nan 0.000 0.536 318 I N -2.949 117.189 120.570 -0.721 0.000 3.746 318 I HA -0.057 4.110 4.170 -0.006 0.000 0.262 318 I C 1.253 176.812 176.117 -0.930 0.000 1.153 318 I CA 0.242 60.993 61.300 -0.915 0.000 1.395 318 I CB -0.330 37.002 38.000 -1.114 0.000 1.589 318 I HN -0.167 nan 8.210 nan 0.000 0.441 319 Y N 0.282 120.296 120.300 -0.476 0.000 2.436 319 Y HA 0.128 4.674 4.550 -0.006 0.000 0.288 319 Y C 0.648 176.449 175.900 -0.164 0.000 1.112 319 Y CA 0.255 58.215 58.100 -0.232 0.000 1.220 319 Y CB -0.301 38.126 38.460 -0.055 0.000 1.073 319 Y HN 0.142 nan 8.280 nan 0.000 0.552 320 H N -0.197 118.949 119.070 0.126 0.000 2.776 320 H HA -0.170 4.382 4.556 -0.006 0.000 0.300 320 H C -0.945 174.451 175.328 0.113 0.000 1.161 320 H CA 0.042 56.141 56.048 0.086 0.000 1.147 320 H CB -1.795 27.984 29.762 0.027 0.000 1.366 320 H HN 0.269 nan 8.280 nan 0.000 0.397 321 D N 0.903 121.445 120.400 0.236 0.000 2.443 321 D HA 0.046 4.682 4.640 -0.006 0.000 0.239 321 D C 0.924 177.310 176.300 0.143 0.000 1.136 321 D CA -0.156 53.953 54.000 0.182 0.000 0.879 321 D CB 0.560 41.479 40.800 0.198 0.000 1.195 321 D HN 0.323 nan 8.370 nan 0.000 0.443 322 R N 1.716 122.277 120.500 0.103 0.000 2.370 322 R HA 0.169 4.505 4.340 -0.006 0.000 0.309 322 R C -0.839 175.501 176.300 0.068 0.000 1.059 322 R CA -0.502 55.643 56.100 0.075 0.000 0.981 322 R CB 0.342 30.674 30.300 0.053 0.000 0.972 322 R HN 0.168 nan 8.270 nan 0.000 0.437 323 V N 8.701 128.654 119.914 0.064 0.000 2.421 323 V HA 0.106 4.223 4.120 -0.006 0.000 0.271 323 V C -1.418 174.697 176.094 0.034 0.000 1.031 323 V CA -1.043 61.289 62.300 0.053 0.000 1.032 323 V CB 0.420 32.274 31.823 0.052 0.000 1.009 323 V HN 0.833 nan 8.190 nan 0.000 0.477 324 P HA 0.194 nan 4.420 nan 0.000 0.272 324 P C -0.574 176.728 177.300 0.004 0.000 1.240 324 P CA -0.467 62.641 63.100 0.013 0.000 0.791 324 P CB 0.848 32.553 31.700 0.009 0.000 0.978 325 D N 0.466 120.863 120.400 -0.005 0.000 2.255 325 D HA 0.120 4.757 4.640 -0.006 0.000 0.249 325 D C 1.699 177.980 176.300 -0.031 0.000 1.078 325 D CA -0.364 53.624 54.000 -0.019 0.000 0.896 325 D CB 1.199 41.989 40.800 -0.017 0.000 1.194 325 D HN 0.257 nan 8.370 nan 0.000 0.429 326 L N 2.111 123.297 121.223 -0.061 0.000 2.051 326 L HA -0.270 4.067 4.340 -0.006 0.000 0.214 326 L C 2.343 179.178 176.870 -0.059 0.000 1.076 326 L CA 1.546 56.333 54.840 -0.088 0.000 0.758 326 L CB -0.501 41.438 42.059 -0.199 0.000 0.890 326 L HN 0.467 nan 8.230 nan 0.000 0.433 327 K N -0.989 119.381 120.400 -0.050 0.000 2.442 327 K HA -0.133 4.183 4.320 -0.006 0.000 0.198 327 K C 0.729 177.318 176.600 -0.018 0.000 1.044 327 K CA 1.344 57.613 56.287 -0.030 0.000 0.948 327 K CB -0.174 32.312 32.500 -0.024 0.000 0.762 327 K HN 0.367 nan 8.250 nan 0.000 0.472 328 D N 0.933 121.323 120.400 -0.017 0.000 2.360 328 D HA 0.111 4.747 4.640 -0.006 0.000 0.210 328 D C 0.541 176.836 176.300 -0.007 0.000 1.047 328 D CA 0.087 54.081 54.000 -0.010 0.000 0.854 328 D CB 0.302 41.097 40.800 -0.007 0.000 0.936 328 D HN 0.173 nan 8.370 nan 0.000 0.514 329 L N 1.527 122.745 121.223 -0.008 0.000 2.439 329 L HA 0.090 4.426 4.340 -0.006 0.000 0.269 329 L C 0.658 177.529 176.870 0.001 0.000 1.179 329 L CA -0.361 54.478 54.840 -0.002 0.000 0.828 329 L CB 0.608 42.668 42.059 0.003 0.000 1.106 329 L HN -0.259 nan 8.230 nan 0.000 0.467 330 D N 2.807 123.208 120.400 0.002 0.000 2.399 330 D HA 0.130 4.766 4.640 -0.006 0.000 0.241 330 D C -1.921 174.386 176.300 0.011 0.000 1.133 330 D CA -0.700 53.303 54.000 0.004 0.000 0.890 330 D CB 0.491 41.291 40.800 0.001 0.000 1.201 330 D HN 0.284 nan 8.370 nan 0.000 0.432 331 P HA 0.101 nan 4.420 nan 0.000 0.268 331 P C 0.147 177.459 177.300 0.020 0.000 1.205 331 P CA -0.114 62.996 63.100 0.018 0.000 0.771 331 P CB 0.648 32.355 31.700 0.012 0.000 0.858 332 I N 1.209 121.796 120.570 0.029 0.000 2.692 332 I HA 0.114 4.281 4.170 -0.006 0.000 0.284 332 I C 1.716 177.843 176.117 0.016 0.000 1.159 332 I CA 0.021 61.339 61.300 0.030 0.000 1.423 332 I CB 0.173 38.199 38.000 0.044 0.000 1.380 332 I HN 0.420 nan 8.210 nan 0.000 0.580 333 G N 4.680 113.488 108.800 0.013 0.000 2.683 333 G HA2 0.271 4.228 3.960 -0.006 0.000 0.260 333 G HA3 0.271 4.228 3.960 -0.006 0.000 0.260 333 G C -0.540 174.356 174.900 -0.007 0.000 1.238 333 G CA -0.474 44.627 45.100 0.002 0.000 0.934 333 G HN 0.611 nan 8.290 nan 0.000 0.534 334 K N -0.403 119.984 120.400 -0.022 0.000 2.463 334 K HA 0.572 4.888 4.320 -0.006 0.000 0.255 334 K C -0.779 175.795 176.600 -0.043 0.000 0.942 334 K CA -0.444 55.816 56.287 -0.045 0.000 0.814 334 K CB 2.143 34.599 32.500 -0.073 0.000 1.122 334 K HN 0.555 nan 8.250 nan 0.000 0.425 335 A N 2.242 125.038 122.820 -0.039 0.000 2.310 335 A HA 0.350 4.666 4.320 -0.006 0.000 0.304 335 A C -0.552 177.000 177.584 -0.054 0.000 1.231 335 A CA -0.526 51.490 52.037 -0.035 0.000 0.799 335 A CB 1.266 20.260 19.000 -0.010 0.000 1.162 335 A HN 0.521 nan 8.150 nan 0.000 0.486 336 T N 2.694 117.209 114.554 -0.066 0.000 2.767 336 T HA 0.459 4.805 4.350 -0.006 0.000 0.288 336 T C -0.017 174.608 174.700 -0.126 0.000 0.963 336 T CA -0.234 61.830 62.100 -0.060 0.000 1.019 336 T CB 0.106 68.975 68.868 0.001 0.000 0.923 336 T HN 0.411 nan 8.240 nan 0.000 0.468 337 L N 5.889 126.951 121.223 -0.269 0.000 3.168 337 L HA 0.498 4.835 4.340 -0.006 0.000 0.277 337 L C -0.439 176.047 176.870 -0.641 0.000 1.245 337 L CA 0.162 54.683 54.840 -0.532 0.000 1.035 337 L CB 0.420 41.925 42.059 -0.924 0.000 1.399 337 L HN 0.480 nan 8.230 nan 0.000 0.580 338 V N 0.288 120.023 119.914 -0.297 0.000 2.851 338 V HA 0.509 4.625 4.120 -0.006 0.000 0.307 338 V C -1.104 174.946 176.094 -0.073 0.000 1.129 338 V CA -0.661 61.536 62.300 -0.172 0.000 0.932 338 V CB 2.961 34.712 31.823 -0.119 0.000 1.024 338 V HN 0.227 nan 8.190 nan 0.000 0.426 339 K N 2.164 122.539 120.400 -0.041 0.000 2.435 339 K HA 0.630 4.947 4.320 -0.006 0.000 0.251 339 K C -0.555 176.020 176.600 -0.040 0.000 0.954 339 K CA -0.555 55.709 56.287 -0.039 0.000 0.820 339 K CB 1.858 34.346 32.500 -0.019 0.000 1.292 339 K HN 0.469 nan 8.250 nan 0.000 0.436 340 S N 1.487 117.151 115.700 -0.060 0.000 2.509 340 S HA 0.068 4.534 4.470 -0.006 0.000 0.287 340 S C -0.335 174.234 174.600 -0.052 0.000 1.248 340 S CA -0.153 58.008 58.200 -0.065 0.000 1.089 340 S CB -0.275 62.886 63.200 -0.067 0.000 0.900 340 S HN 0.430 nan 8.310 nan 0.000 0.496 341 T N 7.171 121.688 114.554 -0.061 0.000 2.799 341 T HA 0.216 4.563 4.350 -0.006 0.000 0.296 341 T C -2.182 172.470 174.700 -0.080 0.000 0.947 341 T CA -0.931 61.143 62.100 -0.043 0.000 1.141 341 T CB 0.260 69.126 68.868 -0.003 0.000 0.891 341 T HN 0.319 nan 8.240 nan 0.000 0.533 342 P HA 0.157 nan 4.420 nan 0.000 0.269 342 P C -0.648 176.595 177.300 -0.095 0.000 1.209 342 P CA -0.464 62.609 63.100 -0.045 0.000 0.776 342 P CB 0.434 32.127 31.700 -0.011 0.000 0.876 343 V N 4.482 124.289 119.914 -0.178 0.000 2.368 343 V HA 0.184 4.301 4.120 -0.006 0.000 0.266 343 V C 0.173 176.156 176.094 -0.185 0.000 1.045 343 V CA 0.014 62.141 62.300 -0.289 0.000 0.899 343 V CB -0.289 31.131 31.823 -0.671 0.000 1.006 343 V HN 0.490 nan 8.190 nan 0.000 0.470 344 N N 3.856 122.507 118.700 -0.082 0.000 2.623 344 N HA 0.246 4.982 4.740 -0.006 0.000 0.256 344 N C -0.319 175.173 175.510 -0.029 0.000 1.045 344 N CA -0.349 52.678 53.050 -0.038 0.000 0.863 344 N CB 2.039 40.518 38.487 -0.014 0.000 1.182 344 N HN 0.566 nan 8.380 nan 0.000 0.523 345 V N 1.256 121.149 119.914 -0.035 0.000 2.617 345 V HA 0.239 4.355 4.120 -0.006 0.000 0.304 345 V C -1.704 174.356 176.094 -0.056 0.000 1.040 345 V CA -0.931 61.322 62.300 -0.078 0.000 1.149 345 V CB -0.411 31.326 31.823 -0.143 0.000 0.914 345 V HN 0.417 nan 8.190 nan 0.000 0.487 346 P HA 0.434 nan 4.420 nan 0.000 0.288 346 P C 0.626 177.874 177.300 -0.085 0.000 1.267 346 P CA -0.605 62.389 63.100 -0.176 0.000 0.815 346 P CB 1.727 33.358 31.700 -0.113 0.000 0.989 347 I N -0.282 120.237 120.570 -0.086 0.000 3.228 347 I HA 0.057 4.224 4.170 -0.006 0.000 0.279 347 I C 0.807 176.887 176.117 -0.062 0.000 1.221 347 I CA -0.155 61.126 61.300 -0.032 0.000 1.458 347 I CB -0.265 37.757 38.000 0.038 0.000 1.105 347 I HN 0.200 nan 8.210 nan 0.000 0.445 348 S N 1.054 116.716 115.700 -0.063 0.000 2.617 348 S HA 0.294 4.761 4.470 -0.006 0.000 0.269 348 S C -0.009 174.612 174.600 0.036 0.000 1.292 348 S CA -0.560 57.631 58.200 -0.014 0.000 1.010 348 S CB 1.281 64.510 63.200 0.048 0.000 0.944 348 S HN 0.296 nan 8.310 nan 0.000 0.536 349 Q N 1.239 121.057 119.800 0.030 0.000 2.293 349 Q HA 0.258 4.594 4.340 -0.006 0.000 0.263 349 Q C -0.483 175.565 176.000 0.081 0.000 1.002 349 Q CA 0.658 56.484 55.803 0.038 0.000 0.910 349 Q CB 0.167 28.910 28.738 0.008 0.000 1.185 349 Q HN 0.721 nan 8.270 nan 0.000 0.401 350 K N 2.597 123.049 120.400 0.086 0.000 3.619 350 K HA -0.244 4.073 4.320 -0.006 0.000 0.275 350 K C -0.745 175.931 176.600 0.126 0.000 0.993 350 K CA 0.193 56.529 56.287 0.082 0.000 0.787 350 K CB -1.512 31.012 32.500 0.040 0.000 1.431 350 K HN 0.489 nan 8.250 nan 0.000 0.451 351 F N 1.868 121.825 119.950 0.012 0.000 2.443 351 F HA 0.204 4.727 4.527 -0.007 0.000 0.353 351 F C 0.708 176.519 175.800 0.019 0.000 1.101 351 F CA 0.149 58.162 58.000 0.021 0.000 1.226 351 F CB 0.852 39.868 39.000 0.028 0.000 1.140 351 F HN 0.174 nan 8.300 nan 0.000 0.557 352 T N 2.931 117.013 114.554 -0.787 0.000 2.841 352 T HA 0.231 4.578 4.350 -0.006 0.000 0.285 352 T C -0.933 173.093 174.700 -1.123 0.000 0.991 352 T CA -1.018 60.621 62.100 -0.770 0.000 0.966 352 T CB 1.316 69.984 68.868 -0.334 0.000 0.962 352 T HN 0.542 nan 8.240 nan 0.000 0.438 353 D N 2.218 122.116 120.400 -0.837 0.000 2.401 353 D HA 0.096 4.733 4.640 -0.006 0.000 0.254 353 D C 1.069 177.264 176.300 -0.174 0.000 1.192 353 D CA -0.593 53.187 54.000 -0.366 0.000 0.885 353 D CB 0.663 41.472 40.800 0.014 0.000 1.147 353 D HN 0.559 nan 8.370 nan 0.000 0.478 354 L N 2.988 124.161 121.223 -0.084 0.000 2.362 354 L HA -0.073 4.263 4.340 -0.006 0.000 0.219 354 L C 0.679 177.245 176.870 -0.508 0.000 1.134 354 L CA 0.624 55.275 54.840 -0.316 0.000 0.807 354 L CB -0.204 41.606 42.059 -0.415 0.000 0.927 354 L HN 0.403 nan 8.230 nan 0.000 0.447 355 F N -1.310 118.660 119.950 0.033 0.000 2.818 355 F HA 0.130 4.654 4.527 -0.005 0.000 0.369 355 F C 1.506 177.388 175.800 0.137 0.000 1.327 355 F CA -0.601 57.487 58.000 0.146 0.000 1.211 355 F CB -0.038 39.117 39.000 0.257 0.000 1.036 355 F HN -0.066 nan 8.300 nan 0.000 0.510 356 E N 0.494 120.781 120.200 0.145 0.000 2.150 356 E HA -0.135 4.211 4.350 -0.006 0.000 0.193 356 E C 1.406 178.073 176.600 0.112 0.000 0.985 356 E CA 1.513 57.973 56.400 0.099 0.000 0.814 356 E CB 0.045 29.748 29.700 0.006 0.000 0.752 356 E HN -0.046 nan 8.360 nan 0.000 0.466 357 K N 0.168 120.662 120.400 0.156 0.000 2.596 357 K HA 0.239 4.555 4.320 -0.006 0.000 0.211 357 K C -0.145 176.563 176.600 0.179 0.000 1.046 357 K CA -0.139 56.237 56.287 0.149 0.000 1.202 357 K CB -0.142 32.434 32.500 0.127 0.000 0.925 357 K HN 0.330 nan 8.250 nan 0.000 0.486 358 M N 0.000 119.705 119.600 0.175 0.000 2.572 358 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 358 M CA 0.000 55.313 55.300 0.022 0.000 0.988 358 M CB 0.000 32.656 32.600 0.092 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411