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 1ea1_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVALPRVSGG HDEHGHLEEF RTDPIGLMQR VRDECGDVGT FQLAGKQVVL DATA SEQUENCE LSGSHANEFF FRAGDDDLDQ AKAYPFMTPI FGEGVVFDAS PERRKEMLHN DATA SEQUENCE AALRGEQMKG HAATIEDQVR RMIADWGEAG EIDLLDFFAE LTIYTSSACL DATA SEQUENCE IGKKFRDQLD GRFAKLYHEL ERGTDPLAYV DPYLPIESFR RRDEARNGLV DATA SEQUENCE ALVADIMNGR IANPPTDKSD RDMLDVLIAV KAETGTPRFS ADEITGMFIS DATA SEQUENCE MMFAGHHTSS GTASWTLIEL MRHRDAYAAV IDELDELYGD GRSVSFHALR DATA SEQUENCE QIPQLENVLK ETLRLHPPLI ILMRVAKGEF EVQGHRIHEG DLVAASPAIS DATA SEQUENCE NRIPEDFPDP HDFVPARYEQ PRQEDLLNRW TWIPFGAGRH RCVGAAFAIM DATA SEQUENCE QIKAIFSVLL REYEFEMAQP PESYRNDHSK MVVQLAQPAC VRYRRRT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.006 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 4 V N 1.826 121.767 119.914 0.045 0.000 2.720 4 V HA 0.315 4.434 4.120 -0.001 0.000 0.307 4 V C 1.287 177.421 176.094 0.066 0.000 1.071 4 V CA 0.933 63.267 62.300 0.057 0.000 1.199 4 V CB 0.896 32.763 31.823 0.073 0.000 0.900 4 V HN 1.525 nan 8.190 nan 0.000 0.494 5 A N 6.567 129.419 122.820 0.053 0.000 2.354 5 A HA 0.598 4.917 4.320 -0.001 0.000 0.269 5 A C -0.294 177.331 177.584 0.069 0.000 1.109 5 A CA -0.498 51.568 52.037 0.049 0.000 0.800 5 A CB 0.204 19.226 19.000 0.036 0.000 1.045 5 A HN 0.650 nan 8.150 nan 0.000 0.489 6 L N 1.963 123.218 121.223 0.054 0.000 2.399 6 L HA 0.384 4.723 4.340 -0.001 0.000 0.265 6 L C -1.998 174.857 176.870 -0.024 0.000 1.089 6 L CA -1.599 53.254 54.840 0.021 0.000 0.802 6 L CB 0.088 42.145 42.059 -0.004 0.000 1.180 6 L HN 0.454 nan 8.230 nan 0.000 0.454 7 P HA 0.122 nan 4.420 nan 0.000 0.264 7 P C -0.634 176.644 177.300 -0.037 0.000 1.183 7 P CA 0.008 63.069 63.100 -0.065 0.000 0.763 7 P CB 0.467 32.089 31.700 -0.131 0.000 0.807 8 R N 3.220 123.724 120.500 0.008 0.000 2.561 8 R HA 0.512 4.851 4.340 -0.001 0.000 0.297 8 R C -1.368 174.964 176.300 0.053 0.000 0.969 8 R CA -1.091 55.032 56.100 0.038 0.000 0.879 8 R CB 0.853 31.194 30.300 0.069 0.000 1.178 8 R HN 0.265 nan 8.270 nan 0.000 0.445 9 V N 4.243 124.182 119.914 0.041 0.000 2.924 9 V HA 0.341 4.461 4.120 -0.001 0.000 0.305 9 V C 0.040 176.207 176.094 0.122 0.000 1.073 9 V CA 0.384 62.702 62.300 0.031 0.000 1.098 9 V CB 1.205 32.987 31.823 -0.067 0.000 1.000 9 V HN 1.096 nan 8.190 nan 0.000 0.484 10 S N 4.745 120.507 115.700 0.104 0.000 2.587 10 S HA 0.600 5.070 4.470 -0.001 0.000 0.260 10 S C 0.688 175.374 174.600 0.143 0.000 1.353 10 S CA 0.078 58.348 58.200 0.117 0.000 0.995 10 S CB 0.563 63.813 63.200 0.084 0.000 0.912 10 S HN 2.591 nan 8.310 nan 0.000 0.568 11 G N 0.343 109.113 108.800 -0.051 0.000 2.593 11 G HA2 0.308 4.268 3.960 -0.001 0.000 0.237 11 G HA3 0.308 4.268 3.960 -0.001 0.000 0.237 11 G C 0.725 175.072 174.900 -0.922 0.000 1.312 11 G CA 0.348 45.237 45.100 -0.351 0.000 0.896 11 G HN 2.561 nan 8.290 nan 0.000 0.574 12 G N -2.194 106.032 108.800 -0.957 0.000 2.182 12 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.248 12 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.248 12 G C 0.476 174.975 174.900 -0.669 0.000 1.042 12 G CA 1.296 45.651 45.100 -1.241 0.000 0.775 12 G HN 1.715 nan 8.290 nan 0.000 0.501 13 H N 0.127 119.083 119.070 -0.189 0.000 2.549 13 H HA 0.176 4.731 4.556 -0.001 0.000 0.279 13 H C 0.789 176.070 175.328 -0.079 0.000 1.018 13 H CA 0.107 56.091 56.048 -0.106 0.000 1.175 13 H CB 0.480 30.200 29.762 -0.070 0.000 1.485 13 H HN 0.454 nan 8.280 nan 0.000 0.543 14 D N 0.873 121.260 120.400 -0.020 0.000 2.414 14 D HA -0.053 4.587 4.640 -0.001 0.000 0.251 14 D C 1.530 177.805 176.300 -0.041 0.000 1.252 14 D CA -0.185 53.808 54.000 -0.012 0.000 0.999 14 D CB 1.423 42.222 40.800 -0.001 0.000 1.093 14 D HN 0.215 nan 8.370 nan 0.000 0.515 15 E N -0.568 119.582 120.200 -0.083 0.000 2.114 15 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 15 E C 0.408 176.814 176.600 -0.323 0.000 1.008 15 E CA 1.338 57.604 56.400 -0.224 0.000 0.810 15 E CB 0.122 29.626 29.700 -0.326 0.000 0.739 15 E HN 0.370 nan 8.360 nan 0.000 0.456 16 H N -0.792 118.291 119.070 0.022 0.000 2.490 16 H HA 0.244 4.799 4.556 -0.001 0.000 0.285 16 H C 0.934 176.281 175.328 0.031 0.000 1.127 16 H CA 0.320 56.388 56.048 0.033 0.000 0.993 16 H CB 0.411 30.202 29.762 0.049 0.000 1.653 16 H HN 0.390 nan 8.280 nan 0.000 0.557 17 G N 1.259 110.090 108.800 0.052 0.000 2.574 17 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.301 17 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.301 17 G C 0.666 175.515 174.900 -0.084 0.000 1.166 17 G CA 0.679 45.763 45.100 -0.027 0.000 0.971 17 G HN 0.576 nan 8.290 nan 0.000 0.542 18 H N 0.560 119.688 119.070 0.098 0.000 2.539 18 H HA 0.463 5.018 4.556 -0.001 0.000 0.269 18 H C 2.386 177.800 175.328 0.143 0.000 0.980 18 H CA 0.563 56.670 56.048 0.099 0.000 1.152 18 H CB 0.285 30.141 29.762 0.158 0.000 1.407 18 H HN 0.366 nan 8.280 nan 0.000 0.564 19 L N 0.705 122.082 121.223 0.257 0.000 2.013 19 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 19 L C 1.829 178.830 176.870 0.219 0.000 1.073 19 L CA 1.691 56.669 54.840 0.230 0.000 0.753 19 L CB 0.080 42.245 42.059 0.177 0.000 0.890 19 L HN 0.201 nan 8.230 nan 0.000 0.432 20 E N -0.078 120.223 120.200 0.168 0.000 2.058 20 E HA -0.314 4.035 4.350 -0.001 0.000 0.194 20 E C 2.029 178.687 176.600 0.097 0.000 0.997 20 E CA 1.786 58.258 56.400 0.120 0.000 0.801 20 E CB -0.197 29.554 29.700 0.084 0.000 0.746 20 E HN 0.601 nan 8.360 nan 0.000 0.450 21 E N -0.711 119.546 120.200 0.095 0.000 2.150 21 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 21 E C 1.695 178.305 176.600 0.016 0.000 0.985 21 E CA 0.514 56.942 56.400 0.046 0.000 0.814 21 E CB -0.171 29.560 29.700 0.052 0.000 0.752 21 E HN 0.291 nan 8.360 nan 0.000 0.466 22 F N 1.503 121.427 119.950 -0.044 0.000 2.293 22 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 22 F C 2.408 178.187 175.800 -0.035 0.000 1.086 22 F CA 1.364 59.311 58.000 -0.088 0.000 1.375 22 F CB 0.051 39.017 39.000 -0.057 0.000 1.045 22 F HN -0.093 nan 8.300 nan 0.000 0.516 23 R N -0.350 120.217 120.500 0.111 0.000 2.093 23 R HA -0.100 4.240 4.340 -0.001 0.000 0.224 23 R C 2.135 178.427 176.300 -0.014 0.000 1.101 23 R CA 1.845 57.984 56.100 0.064 0.000 0.979 23 R CB -0.502 29.851 30.300 0.089 0.000 0.877 23 R HN 0.399 nan 8.270 nan 0.000 0.441 24 T N -2.927 111.613 114.554 -0.023 0.000 3.009 24 T HA -0.035 4.314 4.350 -0.001 0.000 0.258 24 T C 0.472 175.134 174.700 -0.064 0.000 1.063 24 T CA 0.787 62.871 62.100 -0.027 0.000 1.139 24 T CB 0.265 69.126 68.868 -0.012 0.000 0.890 24 T HN 0.138 nan 8.240 nan 0.000 0.471 25 D N 1.408 121.725 120.400 -0.138 0.000 3.118 25 D HA 0.253 4.892 4.640 -0.001 0.000 0.259 25 D C -2.075 174.015 176.300 -0.350 0.000 1.292 25 D CA -1.756 52.127 54.000 -0.195 0.000 0.784 25 D CB 1.233 41.956 40.800 -0.128 0.000 1.413 25 D HN 0.016 nan 8.370 nan 0.000 0.583 26 P HA -0.120 nan 4.420 nan 0.000 0.216 26 P C 1.796 178.735 177.300 -0.601 0.000 1.150 26 P CA 0.670 63.198 63.100 -0.953 0.000 0.837 26 P CB 0.764 31.578 31.700 -1.476 0.000 0.786 27 I N -0.069 120.203 120.570 -0.496 0.000 2.202 27 I HA -0.120 4.049 4.170 -0.001 0.000 0.242 27 I C 2.799 178.768 176.117 -0.247 0.000 1.091 27 I CA 1.696 62.787 61.300 -0.349 0.000 1.368 27 I CB -1.322 36.454 38.000 -0.372 0.000 1.058 27 I HN -0.006 nan 8.210 nan 0.000 0.410 28 G N 1.281 109.944 108.800 -0.229 0.000 2.440 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 28 G C 1.669 176.471 174.900 -0.163 0.000 1.154 28 G CA 0.809 45.814 45.100 -0.159 0.000 0.767 28 G HN 0.279 nan 8.290 nan 0.000 0.552 29 L N 0.376 121.467 121.223 -0.221 0.000 2.017 29 L HA 0.065 4.404 4.340 -0.001 0.000 0.208 29 L C 2.787 179.498 176.870 -0.265 0.000 1.073 29 L CA 1.838 56.530 54.840 -0.246 0.000 0.745 29 L CB -0.435 41.432 42.059 -0.321 0.000 0.894 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 M N -1.176 118.264 119.600 -0.268 0.000 2.213 30 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 30 M C 2.276 178.519 176.300 -0.096 0.000 1.062 30 M CA 1.644 56.841 55.300 -0.172 0.000 1.105 30 M CB -0.325 32.209 32.600 -0.109 0.000 1.385 30 M HN 0.383 nan 8.290 nan 0.000 0.417 31 Q N 0.780 120.521 119.800 -0.098 0.000 2.119 31 Q HA -0.122 4.217 4.340 -0.001 0.000 0.201 31 Q C 1.910 177.885 176.000 -0.042 0.000 0.972 31 Q CA 1.664 57.435 55.803 -0.053 0.000 0.847 31 Q CB -0.205 28.504 28.738 -0.048 0.000 0.903 31 Q HN 0.352 nan 8.270 nan 0.000 0.433 32 R N -0.921 119.541 120.500 -0.063 0.000 2.148 32 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 32 R C 1.910 178.188 176.300 -0.038 0.000 1.103 32 R CA 1.062 57.136 56.100 -0.045 0.000 0.983 32 R CB -0.083 30.187 30.300 -0.051 0.000 0.874 32 R HN 0.206 nan 8.270 nan 0.000 0.451 33 V N 0.858 120.739 119.914 -0.055 0.000 2.261 33 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 33 V C 2.534 178.624 176.094 -0.007 0.000 1.047 33 V CA 2.258 64.541 62.300 -0.028 0.000 1.015 33 V CB -0.577 31.246 31.823 -0.000 0.000 0.642 33 V HN 0.411 nan 8.190 nan 0.000 0.446 34 R N -0.129 120.370 120.500 -0.002 0.000 2.073 34 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 34 R C 2.067 178.375 176.300 0.015 0.000 1.134 34 R CA 2.051 58.158 56.100 0.011 0.000 0.952 34 R CB -0.403 29.909 30.300 0.020 0.000 0.850 34 R HN 0.525 nan 8.270 nan 0.000 0.433 35 D N 0.489 120.895 120.400 0.011 0.000 2.092 35 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 35 D C 1.776 178.086 176.300 0.016 0.000 0.994 35 D CA 1.634 55.644 54.000 0.016 0.000 0.828 35 D CB -0.177 40.630 40.800 0.012 0.000 0.963 35 D HN 0.470 nan 8.370 nan 0.000 0.450 36 E N -0.569 119.637 120.200 0.011 0.000 2.076 36 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 36 E C 2.131 178.740 176.600 0.014 0.000 0.979 36 E CA 0.706 57.115 56.400 0.015 0.000 0.807 36 E CB 0.118 29.827 29.700 0.015 0.000 0.761 36 E HN 0.271 nan 8.360 nan 0.000 0.454 37 C N -0.334 118.969 119.300 0.005 0.000 2.558 37 C HA 0.406 4.866 4.460 -0.001 0.000 0.288 37 C C 1.305 176.296 174.990 0.001 0.000 1.338 37 C CA 0.152 59.166 59.018 -0.008 0.000 1.760 37 C CB -0.315 27.404 27.740 -0.034 0.000 2.159 37 C HN 0.648 nan 8.230 nan 0.000 0.518 38 G N 1.238 110.046 108.800 0.014 0.000 2.512 38 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.210 38 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.210 38 G C -0.154 174.763 174.900 0.029 0.000 1.295 38 G CA 0.253 45.373 45.100 0.033 0.000 0.934 38 G HN 0.133 nan 8.290 nan 0.000 0.554 39 D N -0.618 119.814 120.400 0.053 0.000 2.228 39 D HA 0.038 4.677 4.640 -0.001 0.000 0.203 39 D C 1.287 177.600 176.300 0.022 0.000 0.988 39 D CA 1.934 55.967 54.000 0.055 0.000 0.864 39 D CB -0.023 40.830 40.800 0.088 0.000 0.928 39 D HN 0.561 nan 8.370 nan 0.000 0.469 40 V N 0.112 120.016 119.914 -0.018 0.000 2.398 40 V HA 0.670 4.790 4.120 -0.001 0.000 0.282 40 V C 0.494 176.472 176.094 -0.193 0.000 1.014 40 V CA -0.700 61.538 62.300 -0.105 0.000 0.838 40 V CB 1.644 33.386 31.823 -0.135 0.000 1.018 40 V HN 0.068 nan 8.190 nan 0.000 0.432 41 G N 2.470 111.207 108.800 -0.105 0.000 2.730 41 G HA2 0.883 4.843 3.960 -0.001 0.000 0.289 41 G HA3 0.883 4.843 3.960 -0.001 0.000 0.289 41 G C -0.607 174.262 174.900 -0.053 0.000 1.341 41 G CA -0.224 44.826 45.100 -0.085 0.000 0.932 41 G HN 0.715 nan 8.290 nan 0.000 0.481 42 T N -2.292 112.243 114.554 -0.032 0.000 2.883 42 T HA 0.803 5.153 4.350 -0.001 0.000 0.296 42 T C -1.016 173.701 174.700 0.028 0.000 1.117 42 T CA -0.800 61.267 62.100 -0.054 0.000 1.006 42 T CB 1.861 70.680 68.868 -0.082 0.000 1.191 42 T HN 1.491 nan 8.240 nan 0.000 0.508 43 F N -0.877 118.985 119.950 -0.146 0.000 2.619 43 F HA 0.793 5.320 4.527 -0.001 0.000 0.308 43 F C -0.915 174.863 175.800 -0.036 0.000 1.097 43 F CA -1.334 56.528 58.000 -0.230 0.000 0.953 43 F CB 1.842 40.548 39.000 -0.489 0.000 1.287 43 F HN 0.660 nan 8.300 nan 0.000 0.446 44 Q N 2.169 122.201 119.800 0.387 0.000 2.296 44 Q HA 0.517 4.857 4.340 -0.001 0.000 0.257 44 Q C -1.615 174.517 176.000 0.220 0.000 0.942 44 Q CA -0.377 55.544 55.803 0.196 0.000 0.939 44 Q CB 1.486 30.343 28.738 0.199 0.000 1.198 44 Q HN 0.801 nan 8.270 nan 0.000 0.429 45 L N 4.774 126.006 121.223 0.015 0.000 2.426 45 L HA 0.633 4.972 4.340 -0.001 0.000 0.255 45 L C 0.118 177.000 176.870 0.020 0.000 1.080 45 L CA 0.918 55.755 54.840 -0.004 0.000 0.960 45 L CB -0.298 41.608 42.059 -0.256 0.000 1.326 45 L HN 0.883 nan 8.230 nan 0.000 0.441 46 A N 3.438 126.322 122.820 0.107 0.000 5.167 46 A HA -0.247 4.073 4.320 -0.001 0.000 0.301 46 A C 1.334 178.986 177.584 0.113 0.000 2.015 46 A CA 0.892 53.019 52.037 0.151 0.000 0.715 46 A CB -1.968 17.075 19.000 0.073 0.000 1.256 46 A HN 1.064 nan 8.150 nan 0.000 0.360 47 G N -0.554 108.300 108.800 0.090 0.000 3.189 47 G HA2 0.414 4.374 3.960 -0.001 0.000 0.225 47 G HA3 0.414 4.374 3.960 -0.001 0.000 0.225 47 G C 0.363 175.280 174.900 0.028 0.000 1.159 47 G CA 0.928 46.066 45.100 0.063 0.000 0.763 47 G HN 0.543 nan 8.290 nan 0.000 0.549 48 K N 0.739 121.142 120.400 0.004 0.000 2.270 48 K HA 0.292 4.612 4.320 -0.001 0.000 0.255 48 K C -0.637 175.900 176.600 -0.106 0.000 0.936 48 K CA -0.547 55.716 56.287 -0.040 0.000 0.809 48 K CB 2.337 34.814 32.500 -0.039 0.000 1.131 48 K HN 0.308 nan 8.250 nan 0.000 0.427 49 Q N 2.075 121.809 119.800 -0.109 0.000 2.267 49 Q HA 0.294 4.633 4.340 -0.001 0.000 0.255 49 Q C -1.062 174.772 176.000 -0.275 0.000 0.923 49 Q CA -0.519 55.187 55.803 -0.162 0.000 0.925 49 Q CB 1.119 29.803 28.738 -0.090 0.000 1.195 49 Q HN 0.230 nan 8.270 nan 0.000 0.417 50 V N 5.015 124.628 119.914 -0.502 0.000 2.347 50 V HA 0.235 4.354 4.120 -0.001 0.000 0.280 50 V C -0.375 175.427 176.094 -0.487 0.000 1.021 50 V CA -0.757 61.155 62.300 -0.646 0.000 0.847 50 V CB 1.587 32.624 31.823 -1.309 0.000 0.990 50 V HN 0.652 nan 8.190 nan 0.000 0.444 51 V N 6.755 126.518 119.914 -0.251 0.000 2.339 51 V HA 0.256 4.375 4.120 -0.001 0.000 0.261 51 V C -0.043 175.984 176.094 -0.111 0.000 1.058 51 V CA -0.295 61.923 62.300 -0.136 0.000 0.897 51 V CB 1.074 32.872 31.823 -0.042 0.000 1.052 51 V HN 0.641 nan 8.190 nan 0.000 0.480 52 L N 7.556 128.727 121.223 -0.086 0.000 2.260 52 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 52 L C -0.357 176.491 176.870 -0.036 0.000 1.057 52 L CA 0.347 55.170 54.840 -0.028 0.000 0.811 52 L CB 0.674 42.807 42.059 0.123 0.000 1.184 52 L HN 0.466 nan 8.230 nan 0.000 0.429 53 L N 5.205 126.378 121.223 -0.083 0.000 2.295 53 L HA 0.660 4.999 4.340 -0.001 0.000 0.285 53 L C 0.129 176.968 176.870 -0.051 0.000 1.035 53 L CA -0.360 54.446 54.840 -0.058 0.000 0.806 53 L CB 1.461 43.491 42.059 -0.048 0.000 1.214 53 L HN 0.793 nan 8.230 nan 0.000 0.426 54 S N 0.910 116.616 115.700 0.011 0.000 2.627 54 S HA 0.968 5.437 4.470 -0.001 0.000 0.283 54 S C -0.203 174.453 174.600 0.092 0.000 1.127 54 S CA -0.357 57.873 58.200 0.050 0.000 0.863 54 S CB 2.110 65.338 63.200 0.047 0.000 1.121 54 S HN 1.174 nan 8.310 nan 0.000 0.479 55 G N 0.490 109.369 108.800 0.132 0.000 2.690 55 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.686 55 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.686 55 G C 0.463 175.488 174.900 0.209 0.000 1.277 55 G CA -0.005 45.188 45.100 0.155 0.000 0.799 55 G HN 1.455 nan 8.290 nan 0.000 0.613 56 S N -0.647 115.193 115.700 0.232 0.000 2.359 56 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 56 S C 1.810 176.576 174.600 0.277 0.000 1.035 56 S CA 2.167 60.552 58.200 0.307 0.000 1.018 56 S CB -0.441 62.930 63.200 0.286 0.000 0.876 56 S HN 0.856 nan 8.310 nan 0.000 0.448 57 H N 0.064 119.200 119.070 0.110 0.000 2.293 57 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 57 H C 2.288 177.651 175.328 0.059 0.000 1.082 57 H CA 1.278 57.359 56.048 0.056 0.000 1.308 57 H CB -0.345 29.446 29.762 0.049 0.000 1.375 57 H HN 0.523 nan 8.280 nan 0.000 0.495 58 A N 0.926 123.755 122.820 0.014 0.000 1.898 58 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 58 A C 2.177 179.821 177.584 0.099 0.000 1.181 58 A CA 1.562 53.590 52.037 -0.015 0.000 0.620 58 A CB -0.425 18.586 19.000 0.018 0.000 0.819 58 A HN 0.479 nan 8.150 nan 0.000 0.442 59 N N -0.152 118.633 118.700 0.142 0.000 2.120 59 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 59 N C 1.706 177.359 175.510 0.238 0.000 1.024 59 N CA 1.542 54.744 53.050 0.253 0.000 0.852 59 N CB -0.394 38.383 38.487 0.483 0.000 1.003 59 N HN 0.731 nan 8.380 nan 0.000 0.424 60 E N -0.375 119.780 120.200 -0.075 0.000 2.058 60 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 60 E C 1.794 178.181 176.600 -0.355 0.000 0.997 60 E CA 1.013 56.993 56.400 -0.700 0.000 0.801 60 E CB -0.234 28.933 29.700 -0.889 0.000 0.746 60 E HN 0.363 nan 8.360 nan 0.000 0.450 61 F N 0.478 120.266 119.950 -0.271 0.000 2.161 61 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 61 F C 1.888 177.561 175.800 -0.211 0.000 1.089 61 F CA 1.592 59.452 58.000 -0.233 0.000 1.282 61 F CB -0.531 38.328 39.000 -0.235 0.000 1.010 61 F HN 0.123 nan 8.300 nan 0.000 0.485 62 F N -0.128 119.530 119.950 -0.486 0.000 2.146 62 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 62 F C 1.675 177.105 175.800 -0.616 0.000 1.096 62 F CA 1.775 59.381 58.000 -0.656 0.000 1.275 62 F CB -0.627 38.018 39.000 -0.593 0.000 1.008 62 F HN -0.043 nan 8.300 nan 0.000 0.480 63 F N 0.015 119.924 119.950 -0.068 0.000 2.512 63 F HA 0.149 4.676 4.527 -0.001 0.000 0.296 63 F C 2.136 177.840 175.800 -0.159 0.000 1.110 63 F CA 0.614 58.597 58.000 -0.028 0.000 1.446 63 F CB -0.440 38.737 39.000 0.295 0.000 1.092 63 F HN -0.206 nan 8.300 nan 0.000 0.554 64 R N 0.298 120.711 120.500 -0.145 0.000 2.300 64 R HA 0.318 4.658 4.340 -0.001 0.000 0.199 64 R C 0.844 176.990 176.300 -0.256 0.000 0.920 64 R CA 0.190 56.199 56.100 -0.151 0.000 1.046 64 R CB -0.114 30.084 30.300 -0.170 0.000 0.984 64 R HN 0.093 nan 8.270 nan 0.000 0.493 65 A N 1.402 123.942 122.820 -0.466 0.000 2.531 65 A HA 0.333 4.652 4.320 -0.001 0.000 0.236 65 A C 0.673 178.056 177.584 -0.335 0.000 1.062 65 A CA 0.271 51.984 52.037 -0.540 0.000 0.760 65 A CB 0.161 18.622 19.000 -0.899 0.000 0.995 65 A HN 0.307 nan 8.150 nan 0.000 0.501 66 G N 0.322 108.980 108.800 -0.237 0.000 2.606 66 G HA2 0.331 4.290 3.960 -0.001 0.000 0.252 66 G HA3 0.331 4.290 3.960 -0.001 0.000 0.252 66 G C 0.341 175.165 174.900 -0.126 0.000 1.206 66 G CA -0.142 44.872 45.100 -0.144 0.000 0.861 66 G HN 0.736 nan 8.290 nan 0.000 0.561 67 D N -0.034 120.326 120.400 -0.068 0.000 2.219 67 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 67 D C 1.229 177.525 176.300 -0.006 0.000 0.970 67 D CA 0.872 54.864 54.000 -0.013 0.000 0.851 67 D CB 0.242 41.053 40.800 0.019 0.000 0.943 67 D HN 0.345 nan 8.370 nan 0.000 0.488 68 D N 0.633 121.033 120.400 -0.000 0.000 2.348 68 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 68 D C 1.200 177.548 176.300 0.080 0.000 0.970 68 D CA 0.679 54.700 54.000 0.035 0.000 0.889 68 D CB 0.213 41.037 40.800 0.040 0.000 0.912 68 D HN 0.277 nan 8.370 nan 0.000 0.524 69 D N -0.265 120.158 120.400 0.038 0.000 2.840 69 D HA 0.116 4.755 4.640 -0.001 0.000 0.277 69 D C 0.746 177.009 176.300 -0.061 0.000 1.066 69 D CA 0.199 54.257 54.000 0.097 0.000 0.979 69 D CB 0.957 41.656 40.800 -0.169 0.000 1.157 69 D HN 0.109 nan 8.370 nan 0.000 0.466 70 L N 1.980 123.062 121.223 -0.236 0.000 2.316 70 L HA 0.306 4.645 4.340 -0.001 0.000 0.280 70 L C -0.463 176.314 176.870 -0.156 0.000 1.006 70 L CA -0.623 54.063 54.840 -0.257 0.000 0.836 70 L CB 1.987 43.741 42.059 -0.508 0.000 1.221 70 L HN -0.162 nan 8.230 nan 0.000 0.418 71 D N 2.295 122.640 120.400 -0.092 0.000 2.225 71 D HA 0.061 4.701 4.640 -0.001 0.000 0.248 71 D C 0.317 176.550 176.300 -0.111 0.000 1.096 71 D CA 0.011 53.974 54.000 -0.062 0.000 0.863 71 D CB 2.137 42.919 40.800 -0.029 0.000 1.156 71 D HN 0.556 nan 8.370 nan 0.000 0.450 72 Q N 2.976 122.702 119.800 -0.123 0.000 2.396 72 Q HA 0.054 4.393 4.340 -0.001 0.000 0.209 72 Q C 1.405 177.348 176.000 -0.095 0.000 0.906 72 Q CA 0.247 55.943 55.803 -0.179 0.000 0.927 72 Q CB 0.272 28.797 28.738 -0.355 0.000 1.069 72 Q HN 0.551 nan 8.270 nan 0.000 0.523 73 A N 1.368 124.156 122.820 -0.054 0.000 1.917 73 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 73 A C 2.096 179.660 177.584 -0.033 0.000 1.182 73 A CA 2.359 54.385 52.037 -0.018 0.000 0.633 73 A CB -0.747 18.248 19.000 -0.008 0.000 0.819 73 A HN 0.382 nan 8.150 nan 0.000 0.448 74 K N -1.201 119.159 120.400 -0.067 0.000 2.537 74 K HA 0.710 5.029 4.320 -0.001 0.000 0.206 74 K C 1.261 177.780 176.600 -0.135 0.000 1.041 74 K CA 0.841 57.078 56.287 -0.082 0.000 1.090 74 K CB -0.646 31.823 32.500 -0.050 0.000 0.833 74 K HN 0.845 nan 8.250 nan 0.000 0.493 75 A N -0.306 122.371 122.820 -0.238 0.000 2.169 75 A HA 0.299 4.619 4.320 -0.001 0.000 0.212 75 A C 0.238 177.506 177.584 -0.526 0.000 1.153 75 A CA 0.722 52.523 52.037 -0.392 0.000 0.756 75 A CB -0.235 18.397 19.000 -0.612 0.000 0.813 75 A HN 0.508 nan 8.150 nan 0.000 0.471 76 Y N -0.447 119.731 120.300 -0.203 0.000 2.562 76 Y HA 0.273 4.822 4.550 -0.001 0.000 0.363 76 Y C -1.755 173.679 175.900 -0.777 0.000 0.991 76 Y CA -2.597 55.151 58.100 -0.586 0.000 1.121 76 Y CB 0.528 38.508 38.460 -0.799 0.000 1.159 76 Y HN 0.180 nan 8.280 nan 0.000 0.651 77 P HA -0.239 nan 4.420 nan 0.000 0.220 77 P C 1.312 178.338 177.300 -0.456 0.000 1.144 77 P CA 1.453 64.300 63.100 -0.422 0.000 0.800 77 P CB -0.144 31.321 31.700 -0.391 0.000 0.772 78 F N -2.451 117.251 119.950 -0.414 0.000 2.641 78 F HA 0.084 4.610 4.527 -0.001 0.000 0.298 78 F C 1.793 177.323 175.800 -0.451 0.000 1.146 78 F CA 0.485 58.244 58.000 -0.401 0.000 1.464 78 F CB -1.274 37.573 39.000 -0.255 0.000 1.101 78 F HN -0.266 nan 8.300 nan 0.000 0.585 79 M N 0.404 119.502 119.600 -0.836 0.000 2.510 79 M HA 0.034 4.513 4.480 -0.001 0.000 0.256 79 M C 1.762 177.576 176.300 -0.810 0.000 1.132 79 M CA 0.680 55.390 55.300 -0.983 0.000 1.105 79 M CB -1.286 30.608 32.600 -1.176 0.000 1.375 79 M HN 0.164 nan 8.290 nan 0.000 0.477 80 T N 1.512 115.778 114.554 -0.480 0.000 2.708 80 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 80 T C -0.722 173.869 174.700 -0.182 0.000 1.037 80 T CA 1.392 63.351 62.100 -0.235 0.000 1.146 80 T CB -1.227 67.554 68.868 -0.146 0.000 0.865 80 T HN 0.218 nan 8.240 nan 0.000 0.435 81 P HA 0.118 nan 4.420 nan 0.000 0.225 81 P C 1.048 178.234 177.300 -0.190 0.000 1.156 81 P CA 0.479 63.435 63.100 -0.240 0.000 0.787 81 P CB -0.062 31.323 31.700 -0.526 0.000 0.802 82 I N -1.836 118.555 120.570 -0.299 0.000 2.235 82 I HA -0.144 4.025 4.170 -0.001 0.000 0.241 82 I C 1.992 178.063 176.117 -0.078 0.000 1.085 82 I CA 1.400 62.542 61.300 -0.264 0.000 1.378 82 I CB -1.105 36.617 38.000 -0.463 0.000 1.076 82 I HN -0.174 nan 8.210 nan 0.000 0.415 83 F N 0.967 120.820 119.950 -0.161 0.000 2.095 83 F HA 0.124 4.650 4.527 -0.001 0.000 0.298 83 F C 1.901 177.661 175.800 -0.065 0.000 1.104 83 F CA 0.897 58.835 58.000 -0.104 0.000 1.232 83 F CB -1.508 37.421 39.000 -0.119 0.000 0.987 83 F HN 0.223 nan 8.300 nan 0.000 0.475 84 G N -0.309 108.577 108.800 0.144 0.000 2.642 84 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 84 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 84 G C -0.337 174.599 174.900 0.060 0.000 1.338 84 G CA -0.385 44.760 45.100 0.076 0.000 0.883 84 G HN 0.176 nan 8.290 nan 0.000 0.570 85 E N 1.540 121.754 120.200 0.023 0.000 2.558 85 E HA 0.359 4.708 4.350 -0.001 0.000 0.255 85 E C 1.531 178.126 176.600 -0.010 0.000 0.968 85 E CA 1.006 57.409 56.400 0.004 0.000 0.939 85 E CB -0.090 29.604 29.700 -0.010 0.000 0.921 85 E HN 1.526 nan 8.360 nan 0.000 0.477 86 G N 3.270 112.064 108.800 -0.010 0.000 2.391 86 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.231 86 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.231 86 G C 0.349 175.214 174.900 -0.058 0.000 1.107 86 G CA -0.168 44.913 45.100 -0.031 0.000 0.863 86 G HN 0.466 nan 8.290 nan 0.000 0.482 87 V N 2.777 122.644 119.914 -0.078 0.000 3.099 87 V HA -0.173 3.947 4.120 -0.001 0.000 0.283 87 V C 2.196 178.204 176.094 -0.144 0.000 1.363 87 V CA 0.547 62.795 62.300 -0.088 0.000 1.422 87 V CB 0.526 32.336 31.823 -0.021 0.000 0.944 87 V HN 0.671 nan 8.190 nan 0.000 0.527 88 V N 3.045 122.755 119.914 -0.341 0.000 2.357 88 V HA -0.242 3.878 4.120 -0.001 0.000 0.257 88 V C 0.735 176.435 176.094 -0.657 0.000 1.082 88 V CA 1.914 63.778 62.300 -0.728 0.000 1.078 88 V CB -0.719 30.286 31.823 -1.364 0.000 0.663 88 V HN 0.661 nan 8.190 nan 0.000 0.455 89 F N -0.111 119.778 119.950 -0.102 0.000 2.385 89 F HA 0.482 5.008 4.527 -0.001 0.000 0.360 89 F C 0.492 176.287 175.800 -0.009 0.000 1.122 89 F CA -0.665 57.323 58.000 -0.020 0.000 1.090 89 F CB -0.087 38.898 39.000 -0.024 0.000 1.150 89 F HN 0.011 nan 8.300 nan 0.000 0.472 90 D N 2.682 123.169 120.400 0.146 0.000 2.483 90 D HA 0.592 5.231 4.640 -0.001 0.000 0.220 90 D C 0.096 176.450 176.300 0.090 0.000 1.173 90 D CA -0.181 53.873 54.000 0.089 0.000 0.964 90 D CB 0.648 41.484 40.800 0.060 0.000 1.046 90 D HN 0.807 nan 8.370 nan 0.000 0.517 91 A N 1.475 124.344 122.820 0.081 0.000 3.216 91 A HA 0.813 5.133 4.320 -0.001 0.000 0.321 91 A C 1.028 178.631 177.584 0.031 0.000 1.042 91 A CA 0.645 52.715 52.037 0.056 0.000 0.838 91 A CB -0.512 18.522 19.000 0.057 0.000 1.136 91 A HN 2.200 nan 8.150 nan 0.000 0.483 92 S N 0.877 116.592 115.700 0.025 0.000 3.460 92 S HA -0.048 4.421 4.470 -0.001 0.000 0.637 92 S C -2.185 172.422 174.600 0.012 0.000 2.505 92 S CA 0.490 58.699 58.200 0.016 0.000 2.686 92 S CB -2.042 61.165 63.200 0.012 0.000 0.330 92 S HN 0.585 nan 8.310 nan 0.000 1.795 93 P HA 0.353 nan 4.420 nan 0.000 0.258 93 P C -0.161 177.136 177.300 -0.004 0.000 1.214 93 P CA 0.446 63.547 63.100 0.002 0.000 0.872 93 P CB 0.149 31.853 31.700 0.007 0.000 0.890 94 E N 1.684 121.878 120.200 -0.011 0.000 2.511 94 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 94 E C 0.855 177.431 176.600 -0.040 0.000 1.066 94 E CA -0.066 56.323 56.400 -0.018 0.000 0.871 94 E CB -0.230 29.468 29.700 -0.004 0.000 0.863 94 E HN 0.257 nan 8.360 nan 0.000 0.520 95 R N 1.897 122.373 120.500 -0.039 0.000 2.584 95 R HA -0.174 4.165 4.340 -0.001 0.000 0.315 95 R C -0.235 176.053 176.300 -0.021 0.000 0.863 95 R CA 0.561 56.636 56.100 -0.041 0.000 1.139 95 R CB -0.098 30.199 30.300 -0.005 0.000 0.880 95 R HN 0.070 nan 8.270 nan 0.000 0.413 96 R N 1.489 121.967 120.500 -0.036 0.000 4.108 96 R HA -0.328 4.011 4.340 -0.001 0.000 0.432 96 R C 1.752 178.043 176.300 -0.015 0.000 0.892 96 R CA 3.056 59.151 56.100 -0.008 0.000 1.711 96 R CB -2.185 28.137 30.300 0.037 0.000 2.361 96 R HN 0.836 nan 8.270 nan 0.000 0.497 97 K N -0.334 120.053 120.400 -0.021 0.000 2.031 97 K HA 0.136 4.456 4.320 -0.001 0.000 0.205 97 K C 2.170 178.741 176.600 -0.048 0.000 1.049 97 K CA 2.175 58.445 56.287 -0.029 0.000 0.939 97 K CB -0.769 31.715 32.500 -0.026 0.000 0.717 97 K HN 0.682 nan 8.250 nan 0.000 0.438 98 E N -0.101 120.069 120.200 -0.050 0.000 2.228 98 E HA 0.284 4.633 4.350 -0.001 0.000 0.197 98 E C 2.135 178.711 176.600 -0.040 0.000 0.909 98 E CA 0.698 57.066 56.400 -0.052 0.000 0.911 98 E CB -0.300 29.387 29.700 -0.022 0.000 0.887 98 E HN 0.479 nan 8.360 nan 0.000 0.481 99 M N -0.003 119.552 119.600 -0.074 0.000 2.108 99 M HA -0.081 4.398 4.480 -0.001 0.000 0.257 99 M C 1.928 178.191 176.300 -0.061 0.000 1.071 99 M CA 2.353 57.578 55.300 -0.124 0.000 1.093 99 M CB -0.122 32.313 32.600 -0.275 0.000 1.345 99 M HN 0.479 nan 8.290 nan 0.000 0.403 100 L N -1.273 119.924 121.223 -0.043 0.000 3.193 100 L HA 0.435 4.774 4.340 -0.001 0.000 0.305 100 L C 0.445 177.296 176.870 -0.033 0.000 1.299 100 L CA -0.186 54.640 54.840 -0.022 0.000 0.904 100 L CB -2.250 39.813 42.059 0.006 0.000 1.331 100 L HN 0.490 nan 8.230 nan 0.000 0.588 101 H N 0.696 119.742 119.070 -0.039 0.000 3.209 101 H HA 0.091 4.646 4.556 -0.001 0.000 0.297 101 H C 1.416 176.721 175.328 -0.039 0.000 0.936 101 H CA 0.549 56.572 56.048 -0.042 0.000 1.392 101 H CB 0.083 29.813 29.762 -0.054 0.000 1.349 101 H HN 0.955 nan 8.280 nan 0.000 0.568 102 N N 2.145 120.829 118.700 -0.028 0.000 2.573 102 N HA -0.034 4.705 4.740 -0.001 0.000 0.187 102 N C 2.130 177.635 175.510 -0.007 0.000 1.107 102 N CA 1.205 54.244 53.050 -0.019 0.000 0.918 102 N CB -0.365 38.118 38.487 -0.007 0.000 0.966 102 N HN 0.791 nan 8.380 nan 0.000 0.448 103 A N 1.074 123.885 122.820 -0.015 0.000 1.908 103 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 103 A C 2.545 180.145 177.584 0.026 0.000 1.181 103 A CA 1.949 53.983 52.037 -0.004 0.000 0.627 103 A CB -0.994 17.991 19.000 -0.026 0.000 0.818 103 A HN 0.517 nan 8.150 nan 0.000 0.445 104 A N 0.253 123.077 122.820 0.007 0.000 1.858 104 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 104 A C 1.771 179.421 177.584 0.109 0.000 1.190 104 A CA 1.644 53.697 52.037 0.027 0.000 0.617 104 A CB -0.754 18.194 19.000 -0.087 0.000 0.827 104 A HN 1.074 nan 8.150 nan 0.000 0.443 105 L N -1.438 119.787 121.223 0.003 0.000 2.645 105 L HA 0.342 4.681 4.340 -0.001 0.000 0.234 105 L C 0.765 177.727 176.870 0.154 0.000 1.165 105 L CA -0.184 54.703 54.840 0.079 0.000 0.944 105 L CB -1.057 40.976 42.059 -0.043 0.000 1.149 105 L HN 0.275 nan 8.230 nan 0.000 0.446 106 R N 0.505 121.080 120.500 0.126 0.000 2.638 106 R HA 0.102 4.441 4.340 -0.001 0.000 0.268 106 R C 1.527 177.879 176.300 0.087 0.000 1.006 106 R CA 0.798 56.945 56.100 0.079 0.000 1.088 106 R CB 0.655 30.983 30.300 0.046 0.000 0.950 106 R HN 0.420 nan 8.270 nan 0.000 0.419 107 G N 2.946 111.778 108.800 0.052 0.000 2.470 107 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 107 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 107 G C 0.756 175.666 174.900 0.016 0.000 1.121 107 G CA 0.580 45.703 45.100 0.039 0.000 0.766 107 G HN 0.802 nan 8.290 nan 0.000 0.553 108 E N 0.073 120.275 120.200 0.004 0.000 2.150 108 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 108 E C 2.302 178.877 176.600 -0.042 0.000 0.985 108 E CA 0.786 57.177 56.400 -0.015 0.000 0.814 108 E CB -0.067 29.624 29.700 -0.015 0.000 0.752 108 E HN 0.530 nan 8.360 nan 0.000 0.466 109 Q N -0.252 119.511 119.800 -0.061 0.000 2.360 109 Q HA 0.067 4.406 4.340 -0.001 0.000 0.202 109 Q C 1.705 177.561 176.000 -0.239 0.000 0.915 109 Q CA -0.092 55.594 55.803 -0.196 0.000 0.943 109 Q CB 0.145 28.715 28.738 -0.280 0.000 1.064 109 Q HN 0.132 nan 8.270 nan 0.000 0.511 110 M N 1.589 121.178 119.600 -0.017 0.000 2.073 110 M HA -0.252 4.227 4.480 -0.001 0.000 0.258 110 M C 1.993 178.307 176.300 0.023 0.000 1.070 110 M CA 1.829 57.182 55.300 0.088 0.000 1.103 110 M CB -0.142 32.505 32.600 0.078 0.000 1.321 110 M HN -0.004 nan 8.290 nan 0.000 0.405 111 K N -1.051 119.339 120.400 -0.017 0.000 2.063 111 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 111 K C 1.901 178.493 176.600 -0.012 0.000 1.048 111 K CA 1.699 57.979 56.287 -0.011 0.000 0.928 111 K CB -0.745 31.750 32.500 -0.009 0.000 0.713 111 K HN 0.509 nan 8.250 nan 0.000 0.442 112 G N 0.431 109.189 108.800 -0.069 0.000 2.421 112 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.216 112 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.216 112 G C 1.201 176.087 174.900 -0.023 0.000 1.171 112 G CA 0.912 45.962 45.100 -0.083 0.000 0.775 112 G HN 0.353 nan 8.290 nan 0.000 0.543 113 H N 0.982 120.085 119.070 0.054 0.000 2.352 113 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 113 H C 2.929 178.253 175.328 -0.007 0.000 1.097 113 H CA 1.205 57.294 56.048 0.068 0.000 1.311 113 H CB -0.717 29.141 29.762 0.160 0.000 1.377 113 H HN 0.380 nan 8.280 nan 0.000 0.504 114 A N 1.095 123.967 122.820 0.087 0.000 1.908 114 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 114 A C 2.719 180.332 177.584 0.048 0.000 1.181 114 A CA 2.020 54.072 52.037 0.025 0.000 0.627 114 A CB -0.874 18.139 19.000 0.023 0.000 0.818 114 A HN 0.450 nan 8.150 nan 0.000 0.445 115 A N -1.219 121.634 122.820 0.055 0.000 1.930 115 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 115 A C 2.295 179.906 177.584 0.044 0.000 1.175 115 A CA 2.204 54.271 52.037 0.050 0.000 0.627 115 A CB -1.184 17.840 19.000 0.040 0.000 0.815 115 A HN 0.433 nan 8.150 nan 0.000 0.443 116 T N 0.467 115.060 114.554 0.065 0.000 2.708 116 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 116 T C 1.792 176.521 174.700 0.048 0.000 1.037 116 T CA 1.572 63.714 62.100 0.069 0.000 1.146 116 T CB -0.423 68.526 68.868 0.134 0.000 0.865 116 T HN 0.431 nan 8.240 nan 0.000 0.435 117 I N 0.959 121.559 120.570 0.050 0.000 2.226 117 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 117 I C 2.744 178.863 176.117 0.003 0.000 1.100 117 I CA 1.407 62.719 61.300 0.020 0.000 1.374 117 I CB -0.397 37.594 38.000 -0.015 0.000 1.057 117 I HN 0.374 nan 8.210 nan 0.000 0.413 118 E N 1.246 121.453 120.200 0.012 0.000 2.058 118 E HA -0.331 4.018 4.350 -0.001 0.000 0.194 118 E C 1.789 178.377 176.600 -0.020 0.000 0.997 118 E CA 2.080 58.482 56.400 0.003 0.000 0.801 118 E CB -0.076 29.640 29.700 0.027 0.000 0.746 118 E HN 0.398 nan 8.360 nan 0.000 0.450 119 D N -0.413 119.978 120.400 -0.014 0.000 2.123 119 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 119 D C 2.043 178.307 176.300 -0.060 0.000 0.992 119 D CA 1.209 55.188 54.000 -0.034 0.000 0.833 119 D CB 0.035 40.820 40.800 -0.025 0.000 0.954 119 D HN 0.152 nan 8.370 nan 0.000 0.455 120 Q N -0.123 119.648 119.800 -0.048 0.000 2.124 120 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 120 Q C 2.505 178.452 176.000 -0.088 0.000 0.977 120 Q CA 0.623 56.389 55.803 -0.061 0.000 0.850 120 Q CB -0.586 28.149 28.738 -0.005 0.000 0.901 120 Q HN 0.310 nan 8.270 nan 0.000 0.429 121 V N 1.097 120.959 119.914 -0.087 0.000 2.307 121 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 121 V C 2.373 178.368 176.094 -0.165 0.000 1.045 121 V CA 1.745 63.971 62.300 -0.123 0.000 1.024 121 V CB -0.488 31.279 31.823 -0.093 0.000 0.651 121 V HN 0.310 nan 8.190 nan 0.000 0.449 122 R N -0.137 120.284 120.500 -0.133 0.000 2.096 122 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 122 R C 2.513 178.718 176.300 -0.160 0.000 1.127 122 R CA 1.296 57.310 56.100 -0.143 0.000 0.968 122 R CB -0.329 29.916 30.300 -0.092 0.000 0.861 122 R HN 0.495 nan 8.270 nan 0.000 0.440 123 R N -0.249 120.165 120.500 -0.143 0.000 2.115 123 R HA -0.053 4.286 4.340 -0.001 0.000 0.230 123 R C 2.064 178.270 176.300 -0.157 0.000 1.111 123 R CA 1.105 57.117 56.100 -0.146 0.000 0.976 123 R CB -0.182 30.018 30.300 -0.167 0.000 0.870 123 R HN 0.082 nan 8.270 nan 0.000 0.445 124 M N 0.835 120.330 119.600 -0.175 0.000 2.254 124 M HA -0.009 4.470 4.480 -0.001 0.000 0.265 124 M C 1.759 177.893 176.300 -0.277 0.000 1.066 124 M CA 1.440 56.646 55.300 -0.155 0.000 1.123 124 M CB 0.199 32.671 32.600 -0.214 0.000 1.388 124 M HN 0.173 nan 8.290 nan 0.000 0.425 125 I N -3.542 116.693 120.570 -0.558 0.000 3.928 125 I HA 0.379 4.548 4.170 -0.001 0.000 0.335 125 I C 1.648 177.414 176.117 -0.585 0.000 1.325 125 I CA 0.346 60.904 61.300 -1.237 0.000 1.107 125 I CB -0.692 36.368 38.000 -1.568 0.000 1.014 125 I HN 0.053 nan 8.210 nan 0.000 0.400 126 A N 2.638 125.293 122.820 -0.274 0.000 1.986 126 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 126 A C 1.625 179.203 177.584 -0.009 0.000 1.171 126 A CA 2.274 54.247 52.037 -0.107 0.000 0.640 126 A CB -0.667 18.285 19.000 -0.080 0.000 0.811 126 A HN 0.748 nan 8.150 nan 0.000 0.451 127 D N -3.188 117.237 120.400 0.041 0.000 2.463 127 D HA 0.042 4.681 4.640 -0.001 0.000 0.224 127 D C 0.770 177.240 176.300 0.284 0.000 1.174 127 D CA -0.469 53.615 54.000 0.140 0.000 0.829 127 D CB -0.539 40.336 40.800 0.124 0.000 0.993 127 D HN 0.471 nan 8.370 nan 0.000 0.497 128 W N 2.094 123.371 121.300 -0.039 0.000 2.436 128 W HA 0.314 4.973 4.660 -0.002 0.000 0.284 128 W C 1.737 178.354 176.519 0.163 0.000 1.225 128 W CA 1.174 58.475 57.345 -0.073 0.000 1.271 128 W CB -0.583 28.496 29.460 -0.636 0.000 1.114 128 W HN 0.316 nan 8.180 nan 0.000 0.559 129 G N 0.118 109.153 108.800 0.391 0.000 2.598 129 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.244 129 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.244 129 G C 0.856 175.998 174.900 0.404 0.000 1.302 129 G CA 1.274 46.559 45.100 0.308 0.000 0.903 129 G HN 0.372 nan 8.290 nan 0.000 0.575 130 E N -0.855 119.501 120.200 0.260 0.000 2.216 130 E HA 0.615 4.964 4.350 -0.001 0.000 0.192 130 E C 1.395 178.158 176.600 0.271 0.000 0.988 130 E CA 2.438 58.967 56.400 0.216 0.000 0.834 130 E CB 0.075 29.827 29.700 0.087 0.000 0.772 130 E HN 2.488 nan 8.360 nan 0.000 0.479 131 A N -2.540 120.409 122.820 0.215 0.000 2.601 131 A HA 0.823 5.142 4.320 -0.001 0.000 0.291 131 A C 0.359 177.702 177.584 -0.401 0.000 1.075 131 A CA -0.029 51.966 52.037 -0.070 0.000 0.671 131 A CB 1.056 19.987 19.000 -0.115 0.000 1.277 131 A HN 1.448 nan 8.150 nan 0.000 0.417 132 G N -0.461 107.704 108.800 -1.058 0.000 2.344 132 G HA2 0.530 4.489 3.960 -0.001 0.000 0.282 132 G HA3 0.530 4.489 3.960 -0.001 0.000 0.282 132 G C -1.652 172.544 174.900 -1.174 0.000 1.281 132 G CA -0.201 44.324 45.100 -0.959 0.000 0.877 132 G HN 0.886 nan 8.290 nan 0.000 0.494 133 E N -1.148 118.640 120.200 -0.687 0.000 2.416 133 E HA 0.746 5.095 4.350 -0.001 0.000 0.273 133 E C -0.447 175.987 176.600 -0.276 0.000 0.935 133 E CA -0.751 55.385 56.400 -0.440 0.000 0.784 133 E CB 2.872 32.415 29.700 -0.262 0.000 1.301 133 E HN 0.874 nan 8.360 nan 0.000 0.454 134 I N -2.605 117.847 120.570 -0.198 0.000 3.102 134 I HA 0.578 4.747 4.170 -0.001 0.000 0.310 134 I C -1.417 174.661 176.117 -0.065 0.000 1.246 134 I CA -0.945 60.268 61.300 -0.146 0.000 0.979 134 I CB 2.381 40.221 38.000 -0.266 0.000 1.267 134 I HN 0.338 nan 8.210 nan 0.000 0.451 135 D N 3.317 123.710 120.400 -0.012 0.000 2.344 135 D HA 0.369 5.008 4.640 -0.001 0.000 0.239 135 D C 0.856 177.197 176.300 0.068 0.000 1.064 135 D CA -0.481 53.528 54.000 0.015 0.000 0.829 135 D CB 2.107 42.908 40.800 0.002 0.000 1.129 135 D HN 0.740 nan 8.370 nan 0.000 0.506 136 L N 3.292 124.570 121.223 0.092 0.000 2.081 136 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 136 L C 2.315 179.328 176.870 0.239 0.000 1.080 136 L CA 0.921 55.886 54.840 0.208 0.000 0.754 136 L CB -0.354 41.814 42.059 0.183 0.000 0.893 136 L HN 0.481 nan 8.230 nan 0.000 0.433 137 L N -0.055 121.229 121.223 0.103 0.000 2.005 137 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 137 L C 2.118 179.010 176.870 0.036 0.000 1.072 137 L CA 1.909 56.784 54.840 0.058 0.000 0.744 137 L CB -0.769 41.285 42.059 -0.008 0.000 0.895 137 L HN 0.170 nan 8.230 nan 0.000 0.433 138 D N -0.895 119.517 120.400 0.021 0.000 2.104 138 D HA -0.244 4.395 4.640 -0.001 0.000 0.194 138 D C 2.024 178.343 176.300 0.032 0.000 0.994 138 D CA 1.671 55.673 54.000 0.004 0.000 0.830 138 D CB -0.342 40.472 40.800 0.023 0.000 0.959 138 D HN 0.392 nan 8.370 nan 0.000 0.452 139 F N 0.535 120.436 119.950 -0.081 0.000 2.060 139 F HA -0.161 4.365 4.527 -0.001 0.000 0.295 139 F C 2.124 177.789 175.800 -0.225 0.000 1.120 139 F CA 1.273 59.171 58.000 -0.170 0.000 1.205 139 F CB -0.486 38.344 39.000 -0.282 0.000 0.986 139 F HN -0.185 nan 8.300 nan 0.000 0.470 140 F N 0.508 120.453 119.950 -0.008 0.000 2.234 140 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 140 F C 2.506 178.183 175.800 -0.205 0.000 1.087 140 F CA 1.009 58.914 58.000 -0.158 0.000 1.340 140 F CB -1.395 37.595 39.000 -0.017 0.000 1.031 140 F HN 0.088 nan 8.300 nan 0.000 0.500 141 A N -0.497 122.336 122.820 0.022 0.000 1.930 141 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 141 A C 2.193 179.779 177.584 0.003 0.000 1.175 141 A CA 1.725 53.776 52.037 0.022 0.000 0.627 141 A CB -0.675 18.358 19.000 0.055 0.000 0.815 141 A HN 0.432 nan 8.150 nan 0.000 0.443 142 E N -0.571 119.526 120.200 -0.173 0.000 2.051 142 E HA -0.132 4.217 4.350 -0.001 0.000 0.189 142 E C 1.917 178.183 176.600 -0.557 0.000 0.979 142 E CA 0.991 57.172 56.400 -0.365 0.000 0.803 142 E CB -0.211 29.313 29.700 -0.293 0.000 0.761 142 E HN 0.382 nan 8.360 nan 0.000 0.451 143 L N 1.350 122.299 121.223 -0.457 0.000 2.013 143 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 143 L C 2.476 179.238 176.870 -0.180 0.000 1.073 143 L CA 2.757 57.387 54.840 -0.350 0.000 0.753 143 L CB -1.016 40.718 42.059 -0.541 0.000 0.890 143 L HN 0.364 nan 8.230 nan 0.000 0.432 144 T N -3.371 111.107 114.554 -0.128 0.000 3.072 144 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 144 T C 1.924 176.646 174.700 0.037 0.000 1.127 144 T CA 0.802 62.883 62.100 -0.032 0.000 1.107 144 T CB -0.494 68.308 68.868 -0.109 0.000 0.910 144 T HN 0.242 nan 8.240 nan 0.000 0.513 145 I N 0.163 120.676 120.570 -0.096 0.000 2.500 145 I HA 0.024 4.193 4.170 -0.001 0.000 0.252 145 I C 1.975 177.990 176.117 -0.170 0.000 1.142 145 I CA 0.904 62.074 61.300 -0.215 0.000 1.451 145 I CB -0.882 36.886 38.000 -0.387 0.000 1.093 145 I HN 0.209 nan 8.210 nan 0.000 0.430 146 Y N 1.327 121.576 120.300 -0.085 0.000 2.243 146 Y HA -0.137 4.412 4.550 -0.001 0.000 0.293 146 Y C 2.930 178.789 175.900 -0.068 0.000 1.124 146 Y CA 1.392 59.427 58.100 -0.109 0.000 1.159 146 Y CB -1.573 36.813 38.460 -0.123 0.000 1.008 146 Y HN 0.260 nan 8.280 nan 0.000 0.527 147 T N -1.962 112.659 114.554 0.113 0.000 2.674 147 T HA -0.203 4.147 4.350 -0.001 0.000 0.265 147 T C 2.191 176.946 174.700 0.092 0.000 1.039 147 T CA 1.720 63.878 62.100 0.096 0.000 1.150 147 T CB -1.059 67.863 68.868 0.090 0.000 0.864 147 T HN 0.381 nan 8.240 nan 0.000 0.427 148 S N 2.597 118.333 115.700 0.061 0.000 2.382 148 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 148 S C 2.411 177.002 174.600 -0.014 0.000 1.027 148 S CA 1.554 59.763 58.200 0.016 0.000 0.991 148 S CB -1.126 62.077 63.200 0.005 0.000 0.823 148 S HN 0.813 nan 8.310 nan 0.000 0.469 149 S N 2.705 118.399 115.700 -0.009 0.000 2.371 149 S HA 0.226 4.696 4.470 -0.001 0.000 0.224 149 S C 2.151 176.764 174.600 0.020 0.000 1.029 149 S CA 0.651 58.847 58.200 -0.006 0.000 0.978 149 S CB -0.981 62.196 63.200 -0.039 0.000 0.833 149 S HN 0.785 nan 8.310 nan 0.000 0.466 150 A N 0.665 123.507 122.820 0.036 0.000 1.930 150 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 150 A C 2.415 180.047 177.584 0.080 0.000 1.175 150 A CA 1.373 53.440 52.037 0.049 0.000 0.627 150 A CB -1.308 17.720 19.000 0.045 0.000 0.815 150 A HN 0.683 nan 8.150 nan 0.000 0.443 151 C N -1.504 117.845 119.300 0.081 0.000 2.522 151 C HA 0.129 4.589 4.460 -0.001 0.000 0.280 151 C C 2.263 177.265 174.990 0.019 0.000 1.303 151 C CA 0.607 59.683 59.018 0.097 0.000 1.709 151 C CB -1.067 26.654 27.740 -0.032 0.000 2.071 151 C HN 0.512 nan 8.230 nan 0.000 0.492 152 L N -0.112 121.067 121.223 -0.072 0.000 2.509 152 L HA 0.219 4.558 4.340 -0.001 0.000 0.222 152 L C 1.648 178.452 176.870 -0.110 0.000 1.123 152 L CA 1.514 56.294 54.840 -0.100 0.000 0.856 152 L CB -0.436 41.547 42.059 -0.127 0.000 0.985 152 L HN 0.356 nan 8.230 nan 0.000 0.456 153 I N -2.547 117.947 120.570 -0.127 0.000 4.046 153 I HA 0.446 4.616 4.170 -0.001 0.000 0.285 153 I C 0.592 176.634 176.117 -0.125 0.000 1.183 153 I CA 0.345 61.489 61.300 -0.260 0.000 1.337 153 I CB 0.955 38.598 38.000 -0.595 0.000 1.478 153 I HN 0.098 nan 8.210 nan 0.000 0.452 154 G N 1.151 109.939 108.800 -0.019 0.000 2.322 154 G HA2 0.076 4.035 3.960 -0.001 0.000 0.289 154 G HA3 0.076 4.035 3.960 -0.001 0.000 0.289 154 G C -0.384 174.553 174.900 0.063 0.000 1.687 154 G CA -0.666 44.455 45.100 0.034 0.000 0.944 154 G HN -0.035 nan 8.290 nan 0.000 0.718 155 K N 0.559 120.986 120.400 0.044 0.000 2.097 155 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 155 K C 2.380 178.984 176.600 0.007 0.000 1.049 155 K CA 1.470 57.767 56.287 0.016 0.000 0.933 155 K CB 0.111 32.617 32.500 0.009 0.000 0.717 155 K HN 0.470 nan 8.250 nan 0.000 0.442 156 K N 0.688 121.110 120.400 0.037 0.000 2.032 156 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 156 K C 2.049 178.689 176.600 0.067 0.000 1.048 156 K CA 1.461 57.774 56.287 0.045 0.000 0.927 156 K CB -0.186 32.354 32.500 0.067 0.000 0.712 156 K HN 0.050 nan 8.250 nan 0.000 0.441 157 F N 2.164 122.081 119.950 -0.055 0.000 2.113 157 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 157 F C 2.476 178.212 175.800 -0.106 0.000 1.103 157 F CA 1.420 59.377 58.000 -0.072 0.000 1.248 157 F CB -0.343 38.578 39.000 -0.130 0.000 0.999 157 F HN -0.029 nan 8.300 nan 0.000 0.475 158 R N 0.966 121.362 120.500 -0.173 0.000 2.091 158 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 158 R C 1.522 177.645 176.300 -0.296 0.000 1.136 158 R CA 2.160 58.097 56.100 -0.272 0.000 0.959 158 R CB -1.272 28.964 30.300 -0.107 0.000 0.856 158 R HN 0.251 nan 8.270 nan 0.000 0.437 159 D N 0.847 121.122 120.400 -0.207 0.000 2.311 159 D HA -0.134 4.505 4.640 -0.001 0.000 0.212 159 D C 1.127 177.314 176.300 -0.189 0.000 0.972 159 D CA 0.979 54.865 54.000 -0.190 0.000 0.887 159 D CB -0.012 40.719 40.800 -0.114 0.000 0.915 159 D HN 0.464 nan 8.370 nan 0.000 0.497 160 Q N -0.550 119.111 119.800 -0.232 0.000 2.220 160 Q HA 0.238 4.577 4.340 -0.001 0.000 0.205 160 Q C 0.119 175.981 176.000 -0.230 0.000 0.865 160 Q CA -0.065 55.623 55.803 -0.192 0.000 0.960 160 Q CB 0.945 29.596 28.738 -0.145 0.000 1.097 160 Q HN 0.228 nan 8.270 nan 0.000 0.493 161 L N 0.892 121.945 121.223 -0.283 0.000 2.334 161 L HA 0.434 4.773 4.340 -0.001 0.000 0.270 161 L C -0.261 176.603 176.870 -0.010 0.000 1.018 161 L CA -0.764 53.965 54.840 -0.184 0.000 0.811 161 L CB 1.225 43.090 42.059 -0.324 0.000 1.271 161 L HN 0.109 nan 8.230 nan 0.000 0.443 162 D N -0.384 120.102 120.400 0.142 0.000 3.009 162 D HA 0.186 4.825 4.640 -0.001 0.000 0.318 162 D C 0.815 177.278 176.300 0.272 0.000 1.273 162 D CA -0.108 54.009 54.000 0.195 0.000 1.001 162 D CB 0.480 41.335 40.800 0.091 0.000 1.411 162 D HN 0.440 nan 8.370 nan 0.000 0.577 163 G N -0.639 108.280 108.800 0.199 0.000 2.448 163 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 163 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 163 G C 1.299 176.267 174.900 0.114 0.000 1.127 163 G CA 0.584 45.764 45.100 0.133 0.000 0.766 163 G HN 0.370 nan 8.290 nan 0.000 0.552 164 R N -0.881 119.696 120.500 0.129 0.000 2.096 164 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 164 R C 2.212 178.591 176.300 0.132 0.000 1.127 164 R CA 1.090 57.257 56.100 0.112 0.000 0.968 164 R CB -0.512 29.850 30.300 0.103 0.000 0.861 164 R HN 0.420 nan 8.270 nan 0.000 0.440 165 F N 1.463 121.443 119.950 0.051 0.000 2.134 165 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 165 F C 2.393 178.229 175.800 0.059 0.000 1.097 165 F CA 1.359 59.399 58.000 0.067 0.000 1.264 165 F CB -0.198 38.831 39.000 0.049 0.000 1.001 165 F HN -0.004 nan 8.300 nan 0.000 0.479 166 A N 0.117 123.051 122.820 0.191 0.000 1.873 166 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 166 A C 2.303 179.945 177.584 0.096 0.000 1.186 166 A CA 1.398 53.480 52.037 0.076 0.000 0.616 166 A CB -0.584 18.387 19.000 -0.049 0.000 0.823 166 A HN 0.182 nan 8.150 nan 0.000 0.442 167 K N -0.083 120.360 120.400 0.072 0.000 2.020 167 K HA -0.140 4.179 4.320 -0.001 0.000 0.212 167 K C 1.945 178.604 176.600 0.097 0.000 1.050 167 K CA 1.648 57.983 56.287 0.080 0.000 0.929 167 K CB -0.883 31.650 32.500 0.054 0.000 0.714 167 K HN 0.566 nan 8.250 nan 0.000 0.443 168 L N -0.798 120.440 121.223 0.026 0.000 2.046 168 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 168 L C 2.519 179.363 176.870 -0.043 0.000 1.077 168 L CA 1.212 56.031 54.840 -0.035 0.000 0.747 168 L CB -0.576 41.408 42.059 -0.125 0.000 0.896 168 L HN 0.108 nan 8.230 nan 0.000 0.432 169 Y N 0.020 120.218 120.300 -0.169 0.000 2.207 169 Y HA -0.334 4.215 4.550 -0.001 0.000 0.287 169 Y C 2.842 178.720 175.900 -0.036 0.000 1.156 169 Y CA 1.990 60.002 58.100 -0.148 0.000 1.182 169 Y CB -0.248 38.096 38.460 -0.195 0.000 0.979 169 Y HN 0.224 nan 8.280 nan 0.000 0.521 170 H N 0.031 119.182 119.070 0.135 0.000 2.321 170 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 170 H C 2.036 177.397 175.328 0.055 0.000 1.087 170 H CA 2.178 58.298 56.048 0.121 0.000 1.319 170 H CB -0.030 29.791 29.762 0.098 0.000 1.379 170 H HN 0.218 nan 8.280 nan 0.000 0.501 171 E N 0.476 120.678 120.200 0.003 0.000 2.118 171 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 171 E C 2.556 179.096 176.600 -0.100 0.000 0.992 171 E CA 0.677 57.038 56.400 -0.064 0.000 0.804 171 E CB -0.391 29.304 29.700 -0.008 0.000 0.741 171 E HN 0.516 nan 8.360 nan 0.000 0.458 172 L N 0.930 122.077 121.223 -0.126 0.000 1.976 172 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 172 L C 2.274 179.080 176.870 -0.107 0.000 1.071 172 L CA 1.550 56.290 54.840 -0.167 0.000 0.746 172 L CB -0.264 41.590 42.059 -0.341 0.000 0.890 172 L HN 0.138 nan 8.230 nan 0.000 0.432 173 E N -0.473 119.684 120.200 -0.071 0.000 2.171 173 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 173 E C 1.962 178.518 176.600 -0.074 0.000 0.997 173 E CA 0.881 57.287 56.400 0.010 0.000 0.810 173 E CB -0.053 29.666 29.700 0.032 0.000 0.738 173 E HN 0.453 nan 8.360 nan 0.000 0.467 174 R N 0.175 120.579 120.500 -0.160 0.000 2.323 174 R HA 0.024 4.363 4.340 -0.001 0.000 0.198 174 R C 1.322 177.606 176.300 -0.026 0.000 0.988 174 R CA 0.528 56.548 56.100 -0.134 0.000 1.041 174 R CB 0.228 30.404 30.300 -0.206 0.000 0.926 174 R HN 0.018 nan 8.270 nan 0.000 0.476 175 G N 1.377 110.177 108.800 0.001 0.000 3.782 175 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.288 175 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.288 175 G C 0.489 175.457 174.900 0.113 0.000 1.300 175 G CA -0.178 44.990 45.100 0.113 0.000 1.261 175 G HN 0.198 nan 8.290 nan 0.000 0.591 176 T N -2.864 111.746 114.554 0.093 0.000 3.355 176 T HA 0.195 4.545 4.350 -0.001 0.000 0.276 176 T C 0.018 174.731 174.700 0.020 0.000 1.003 176 T CA -0.624 61.490 62.100 0.023 0.000 0.943 176 T CB 0.491 69.286 68.868 -0.123 0.000 1.158 176 T HN 0.180 nan 8.240 nan 0.000 0.513 177 D N 2.226 122.741 120.400 0.191 0.000 2.449 177 D HA 0.064 4.704 4.640 -0.001 0.000 0.236 177 D C -1.459 174.929 176.300 0.146 0.000 1.149 177 D CA -1.438 52.620 54.000 0.096 0.000 0.878 177 D CB 1.667 42.451 40.800 -0.026 0.000 1.198 177 D HN 0.015 nan 8.370 nan 0.000 0.446 178 P HA -0.104 nan 4.420 nan 0.000 0.220 178 P C 1.476 178.919 177.300 0.239 0.000 1.144 178 P CA 0.741 63.986 63.100 0.242 0.000 0.800 178 P CB 0.107 31.960 31.700 0.255 0.000 0.772 179 L N -1.397 119.897 121.223 0.119 0.000 2.447 179 L HA -0.160 4.180 4.340 -0.001 0.000 0.225 179 L C 2.212 179.193 176.870 0.184 0.000 1.148 179 L CA 0.827 55.693 54.840 0.044 0.000 0.808 179 L CB -0.825 41.163 42.059 -0.119 0.000 0.928 179 L HN 0.008 nan 8.230 nan 0.000 0.448 180 A N -0.928 122.071 122.820 0.299 0.000 2.131 180 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 180 A C 1.760 179.315 177.584 -0.049 0.000 1.158 180 A CA 1.229 53.355 52.037 0.148 0.000 0.665 180 A CB -0.621 18.413 19.000 0.056 0.000 0.795 180 A HN 0.446 nan 8.150 nan 0.000 0.460 181 Y N -1.281 119.069 120.300 0.083 0.000 2.544 181 Y HA 0.016 4.566 4.550 -0.001 0.000 0.286 181 Y C 2.174 178.081 175.900 0.012 0.000 1.141 181 Y CA 0.802 58.923 58.100 0.036 0.000 1.299 181 Y CB 0.111 38.575 38.460 0.006 0.000 1.030 181 Y HN 0.141 nan 8.280 nan 0.000 0.543 182 V N -0.920 119.062 119.914 0.113 0.000 2.326 182 V HA -0.039 4.080 4.120 -0.001 0.000 0.237 182 V C 0.069 176.205 176.094 0.071 0.000 1.044 182 V CA 1.294 63.631 62.300 0.061 0.000 1.035 182 V CB 0.059 31.870 31.823 -0.021 0.000 0.675 182 V HN 0.145 nan 8.190 nan 0.000 0.470 183 D N -0.924 119.530 120.400 0.091 0.000 2.861 183 D HA 0.202 4.842 4.640 -0.001 0.000 0.216 183 D C -2.489 173.869 176.300 0.097 0.000 1.323 183 D CA -1.356 52.702 54.000 0.096 0.000 0.917 183 D CB 2.234 43.113 40.800 0.133 0.000 1.582 183 D HN 0.048 nan 8.370 nan 0.000 0.576 184 P HA -0.034 nan 4.420 nan 0.000 0.239 184 P C 0.204 176.962 177.300 -0.902 0.000 1.184 184 P CA 0.573 63.308 63.100 -0.608 0.000 0.760 184 P CB -0.014 31.238 31.700 -0.745 0.000 0.884 185 Y N -0.968 119.297 120.300 -0.058 0.000 2.682 185 Y HA 0.285 4.834 4.550 -0.001 0.000 0.251 185 Y C 1.383 177.386 175.900 0.171 0.000 1.172 185 Y CA -0.671 57.436 58.100 0.011 0.000 1.186 185 Y CB -0.195 38.249 38.460 -0.027 0.000 1.216 185 Y HN -0.208 nan 8.280 nan 0.000 0.540 186 L N 1.893 123.357 121.223 0.401 0.000 2.482 186 L HA 0.068 4.408 4.340 -0.001 0.000 0.273 186 L C -1.549 175.463 176.870 0.236 0.000 1.228 186 L CA -1.423 53.578 54.840 0.268 0.000 0.827 186 L CB 0.345 42.509 42.059 0.175 0.000 1.099 186 L HN -0.050 nan 8.230 nan 0.000 0.494 187 P HA 0.145 nan 4.420 nan 0.000 0.261 187 P C -0.321 176.990 177.300 0.018 0.000 1.650 187 P CA 0.320 63.468 63.100 0.080 0.000 0.846 187 P CB -0.216 31.517 31.700 0.056 0.000 1.758 188 I N -0.183 120.360 120.570 -0.044 0.000 2.720 188 I HA 0.025 4.194 4.170 -0.001 0.000 0.287 188 I C 1.929 177.995 176.117 -0.085 0.000 1.090 188 I CA -0.262 60.922 61.300 -0.194 0.000 1.384 188 I CB 0.824 38.429 38.000 -0.659 0.000 1.420 188 I HN -0.013 nan 8.210 nan 0.000 0.575 189 E N 2.255 122.404 120.200 -0.086 0.000 2.072 189 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 189 E C 2.136 178.732 176.600 -0.007 0.000 0.985 189 E CA 1.853 58.235 56.400 -0.030 0.000 0.801 189 E CB 0.023 29.704 29.700 -0.032 0.000 0.750 189 E HN 0.798 nan 8.360 nan 0.000 0.452 190 S N -0.101 115.571 115.700 -0.046 0.000 2.423 190 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 190 S C 1.895 176.615 174.600 0.201 0.000 1.014 190 S CA 0.551 58.768 58.200 0.028 0.000 0.965 190 S CB -0.399 62.792 63.200 -0.014 0.000 0.785 190 S HN 0.074 nan 8.310 nan 0.000 0.495 191 F N 2.234 122.161 119.950 -0.038 0.000 2.367 191 F HA 0.312 4.839 4.527 -0.001 0.000 0.298 191 F C 2.602 178.386 175.800 -0.027 0.000 1.094 191 F CA 0.031 58.002 58.000 -0.049 0.000 1.409 191 F CB -0.814 38.156 39.000 -0.049 0.000 1.064 191 F HN 0.286 nan 8.300 nan 0.000 0.528 192 R N 0.677 121.283 120.500 0.177 0.000 2.062 192 R HA -0.064 4.275 4.340 -0.001 0.000 0.229 192 R C 2.236 178.574 176.300 0.064 0.000 1.128 192 R CA 0.947 57.107 56.100 0.100 0.000 0.960 192 R CB -0.081 30.260 30.300 0.068 0.000 0.855 192 R HN 0.113 nan 8.270 nan 0.000 0.432 193 R N -0.002 120.532 120.500 0.057 0.000 2.189 193 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 193 R C 2.420 178.730 176.300 0.017 0.000 1.092 193 R CA 1.094 57.213 56.100 0.032 0.000 0.989 193 R CB -0.214 30.102 30.300 0.026 0.000 0.876 193 R HN 0.244 nan 8.270 nan 0.000 0.457 194 R N 1.034 121.552 120.500 0.030 0.000 2.057 194 R HA -0.112 4.228 4.340 -0.001 0.000 0.229 194 R C 1.095 177.374 176.300 -0.034 0.000 1.136 194 R CA 1.731 57.821 56.100 -0.017 0.000 0.952 194 R CB -0.039 30.246 30.300 -0.025 0.000 0.848 194 R HN 0.089 nan 8.270 nan 0.000 0.430 195 D N 0.537 120.932 120.400 -0.008 0.000 2.144 195 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 195 D C 1.670 177.968 176.300 -0.004 0.000 0.984 195 D CA 1.219 55.218 54.000 -0.003 0.000 0.834 195 D CB -0.164 40.655 40.800 0.032 0.000 0.955 195 D HN 0.487 nan 8.370 nan 0.000 0.465 196 E N 0.462 120.664 120.200 0.003 0.000 2.106 196 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 196 E C 1.979 178.569 176.600 -0.016 0.000 0.984 196 E CA 0.785 57.185 56.400 0.001 0.000 0.806 196 E CB 0.100 29.806 29.700 0.010 0.000 0.750 196 E HN 0.162 nan 8.360 nan 0.000 0.458 197 A N 1.357 124.160 122.820 -0.030 0.000 1.873 197 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 197 A C 2.193 179.727 177.584 -0.083 0.000 1.186 197 A CA 1.426 53.430 52.037 -0.055 0.000 0.616 197 A CB -0.508 18.451 19.000 -0.068 0.000 0.823 197 A HN 0.185 nan 8.150 nan 0.000 0.442 198 R N -0.362 120.088 120.500 -0.082 0.000 2.091 198 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 198 R C 1.853 178.124 176.300 -0.048 0.000 1.136 198 R CA 1.842 57.892 56.100 -0.084 0.000 0.959 198 R CB -0.309 29.951 30.300 -0.068 0.000 0.856 198 R HN 0.542 nan 8.270 nan 0.000 0.437 199 N N -0.473 118.210 118.700 -0.029 0.000 2.166 199 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 199 N C 1.559 177.064 175.510 -0.008 0.000 1.019 199 N CA 1.514 54.559 53.050 -0.010 0.000 0.856 199 N CB -0.515 37.970 38.487 -0.002 0.000 0.993 199 N HN 0.378 nan 8.380 nan 0.000 0.426 200 G N 0.380 109.168 108.800 -0.021 0.000 2.408 200 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 200 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 200 G C 1.529 176.415 174.900 -0.023 0.000 1.150 200 G CA 0.370 45.461 45.100 -0.016 0.000 0.776 200 G HN 0.225 nan 8.290 nan 0.000 0.542 201 L N 0.279 121.459 121.223 -0.072 0.000 2.017 201 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 201 L C 3.001 179.906 176.870 0.058 0.000 1.073 201 L CA 0.529 55.313 54.840 -0.093 0.000 0.745 201 L CB -0.502 41.444 42.059 -0.188 0.000 0.894 201 L HN 0.081 nan 8.230 nan 0.000 0.432 202 V N 0.123 120.063 119.914 0.043 0.000 2.392 202 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 202 V C 2.737 178.880 176.094 0.081 0.000 1.059 202 V CA 1.835 64.174 62.300 0.065 0.000 1.051 202 V CB -1.002 30.838 31.823 0.030 0.000 0.658 202 V HN 0.496 nan 8.190 nan 0.000 0.455 203 A N -0.255 122.604 122.820 0.065 0.000 1.898 203 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 203 A C 2.224 179.870 177.584 0.104 0.000 1.181 203 A CA 1.641 53.719 52.037 0.069 0.000 0.620 203 A CB -0.508 18.521 19.000 0.049 0.000 0.819 203 A HN 0.490 nan 8.150 nan 0.000 0.442 204 L N -0.415 120.888 121.223 0.132 0.000 2.042 204 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 204 L C 2.520 179.533 176.870 0.238 0.000 1.076 204 L CA 1.202 56.154 54.840 0.186 0.000 0.749 204 L CB -0.561 41.651 42.059 0.255 0.000 0.893 204 L HN 0.269 nan 8.230 nan 0.000 0.432 205 V N -0.130 119.956 119.914 0.287 0.000 2.379 205 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 205 V C 2.738 178.955 176.094 0.205 0.000 1.044 205 V CA 1.631 64.127 62.300 0.327 0.000 1.036 205 V CB -0.816 31.201 31.823 0.324 0.000 0.664 205 V HN 0.461 nan 8.190 nan 0.000 0.453 206 A N -0.162 122.741 122.820 0.139 0.000 1.940 206 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 206 A C 2.021 179.664 177.584 0.099 0.000 1.176 206 A CA 2.016 54.110 52.037 0.096 0.000 0.631 206 A CB -0.595 18.446 19.000 0.068 0.000 0.814 206 A HN 0.539 nan 8.150 nan 0.000 0.446 207 D N 0.029 120.493 120.400 0.107 0.000 2.117 207 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 207 D C 1.898 178.259 176.300 0.102 0.000 0.987 207 D CA 1.321 55.377 54.000 0.093 0.000 0.829 207 D CB -0.290 40.564 40.800 0.090 0.000 0.961 207 D HN 0.542 nan 8.370 nan 0.000 0.460 208 I N 0.514 121.168 120.570 0.140 0.000 2.252 208 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 208 I C 2.548 178.751 176.117 0.144 0.000 1.102 208 I CA 0.723 62.115 61.300 0.152 0.000 1.385 208 I CB -0.186 37.954 38.000 0.234 0.000 1.064 208 I HN -0.046 nan 8.210 nan 0.000 0.414 209 M N 0.326 120.013 119.600 0.144 0.000 2.080 209 M HA -0.253 4.226 4.480 -0.001 0.000 0.260 209 M C 1.986 178.336 176.300 0.083 0.000 1.068 209 M CA 2.168 57.535 55.300 0.111 0.000 1.109 209 M CB -0.772 31.882 32.600 0.090 0.000 1.342 209 M HN 0.287 nan 8.290 nan 0.000 0.405 210 N N -0.046 118.698 118.700 0.073 0.000 2.043 210 N HA -0.143 4.597 4.740 -0.001 0.000 0.193 210 N C 1.856 177.399 175.510 0.054 0.000 1.037 210 N CA 1.195 54.279 53.050 0.056 0.000 0.851 210 N CB -0.452 38.065 38.487 0.050 0.000 1.027 210 N HN 0.440 nan 8.380 nan 0.000 0.422 211 G N 1.564 110.400 108.800 0.060 0.000 2.505 211 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 211 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 211 G C 1.496 176.428 174.900 0.053 0.000 1.145 211 G CA 0.686 45.817 45.100 0.052 0.000 0.761 211 G HN 0.306 nan 8.290 nan 0.000 0.571 212 R N -0.396 120.144 120.500 0.066 0.000 2.237 212 R HA 0.165 4.504 4.340 -0.001 0.000 0.219 212 R C 2.354 178.686 176.300 0.054 0.000 1.080 212 R CA 0.501 56.641 56.100 0.066 0.000 0.995 212 R CB -0.175 30.177 30.300 0.087 0.000 0.875 212 R HN 0.421 nan 8.270 nan 0.000 0.462 213 I N -0.186 120.414 120.570 0.050 0.000 2.852 213 I HA -0.067 4.103 4.170 -0.001 0.000 0.264 213 I C 2.246 178.383 176.117 0.033 0.000 1.179 213 I CA 0.440 61.764 61.300 0.040 0.000 1.480 213 I CB -0.016 38.008 38.000 0.038 0.000 1.111 213 I HN 0.096 nan 8.210 nan 0.000 0.441 214 A N 0.595 123.435 122.820 0.033 0.000 2.016 214 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 214 A C 1.259 178.858 177.584 0.025 0.000 1.162 214 A CA 1.510 53.563 52.037 0.027 0.000 0.662 214 A CB -0.814 18.202 19.000 0.027 0.000 0.812 214 A HN 0.489 nan 8.150 nan 0.000 0.450 215 N N 1.265 119.982 118.700 0.029 0.000 2.722 215 N HA 0.495 5.234 4.740 -0.001 0.000 0.242 215 N C -2.624 172.903 175.510 0.030 0.000 1.398 215 N CA -0.943 52.123 53.050 0.026 0.000 0.755 215 N CB 0.196 38.697 38.487 0.023 0.000 1.268 215 N HN 0.250 nan 8.380 nan 0.000 0.522 216 P HA 0.322 nan 4.420 nan 0.000 0.272 216 P C -2.564 174.753 177.300 0.029 0.000 1.254 216 P CA -0.499 62.621 63.100 0.033 0.000 0.795 216 P CB -0.295 31.424 31.700 0.031 0.000 1.022 217 P HA 0.131 nan 4.420 nan 0.000 0.271 217 P C 0.538 177.851 177.300 0.022 0.000 1.216 217 P CA 0.150 63.266 63.100 0.027 0.000 0.771 217 P CB -0.197 31.521 31.700 0.031 0.000 0.864 218 T N -1.151 113.414 114.554 0.018 0.000 3.317 218 T HA 0.306 4.655 4.350 -0.001 0.000 0.250 218 T C 0.572 175.281 174.700 0.014 0.000 1.106 218 T CA 0.707 62.816 62.100 0.015 0.000 0.986 218 T CB -0.968 67.907 68.868 0.012 0.000 1.010 218 T HN 0.682 nan 8.240 nan 0.000 0.560 219 D N -0.151 120.259 120.400 0.016 0.000 2.470 219 D HA 0.588 5.228 4.640 -0.001 0.000 0.233 219 D C 0.502 176.813 176.300 0.019 0.000 1.372 219 D CA 0.059 54.068 54.000 0.016 0.000 0.994 219 D CB -0.424 40.384 40.800 0.014 0.000 1.377 219 D HN 0.345 nan 8.370 nan 0.000 0.586 220 K N -0.136 120.275 120.400 0.018 0.000 2.687 220 K HA 0.215 4.535 4.320 -0.001 0.000 0.197 220 K C 1.735 178.347 176.600 0.021 0.000 1.018 220 K CA 1.563 57.862 56.287 0.021 0.000 1.035 220 K CB -1.003 31.508 32.500 0.019 0.000 0.834 220 K HN 0.907 nan 8.250 nan 0.000 0.496 221 S N -1.207 114.504 115.700 0.019 0.000 2.545 221 S HA 0.024 4.493 4.470 -0.001 0.000 0.232 221 S C 0.997 175.609 174.600 0.021 0.000 1.070 221 S CA 0.346 58.556 58.200 0.018 0.000 0.923 221 S CB 0.053 63.261 63.200 0.014 0.000 0.806 221 S HN 0.432 nan 8.310 nan 0.000 0.506 222 D N 2.591 123.004 120.400 0.022 0.000 3.085 222 D HA 0.207 4.846 4.640 -0.001 0.000 0.243 222 D C -0.451 175.869 176.300 0.033 0.000 1.232 222 D CA -0.177 53.838 54.000 0.025 0.000 0.913 222 D CB -0.283 40.530 40.800 0.021 0.000 1.108 222 D HN 0.353 nan 8.370 nan 0.000 0.468 223 R N 1.273 121.796 120.500 0.037 0.000 2.387 223 R HA 0.332 4.672 4.340 -0.001 0.000 0.314 223 R C 0.022 176.353 176.300 0.051 0.000 0.958 223 R CA -0.861 55.267 56.100 0.047 0.000 0.846 223 R CB 1.288 31.616 30.300 0.047 0.000 1.147 223 R HN 0.196 nan 8.270 nan 0.000 0.447 224 D N 1.910 122.347 120.400 0.062 0.000 2.539 224 D HA 0.033 4.672 4.640 -0.001 0.000 0.280 224 D C 1.104 177.443 176.300 0.065 0.000 1.208 224 D CA -0.677 53.358 54.000 0.057 0.000 1.088 224 D CB 0.485 41.322 40.800 0.062 0.000 1.149 224 D HN 0.369 nan 8.370 nan 0.000 0.596 225 M N -0.880 118.749 119.600 0.049 0.000 2.108 225 M HA -0.114 4.365 4.480 -0.001 0.000 0.261 225 M C 1.813 178.199 176.300 0.144 0.000 1.066 225 M CA 1.306 56.657 55.300 0.085 0.000 1.107 225 M CB -0.236 32.395 32.600 0.052 0.000 1.356 225 M HN 0.441 nan 8.290 nan 0.000 0.406 226 L N 0.941 122.257 121.223 0.155 0.000 2.017 226 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 226 L C 1.714 178.659 176.870 0.126 0.000 1.073 226 L CA 2.074 57.026 54.840 0.186 0.000 0.745 226 L CB -1.004 41.173 42.059 0.197 0.000 0.894 226 L HN 0.291 nan 8.230 nan 0.000 0.432 227 D N -0.745 119.723 120.400 0.113 0.000 2.158 227 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 227 D C 2.296 178.649 176.300 0.089 0.000 0.995 227 D CA 1.736 55.792 54.000 0.093 0.000 0.846 227 D CB -0.252 40.596 40.800 0.080 0.000 0.941 227 D HN 0.311 nan 8.370 nan 0.000 0.456 228 V N 1.003 120.975 119.914 0.097 0.000 2.270 228 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 228 V C 2.672 178.841 176.094 0.125 0.000 1.043 228 V CA 1.145 63.508 62.300 0.104 0.000 1.014 228 V CB -0.520 31.370 31.823 0.113 0.000 0.645 228 V HN 0.190 nan 8.190 nan 0.000 0.447 229 L N -0.680 120.619 121.223 0.127 0.000 2.191 229 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 229 L C 2.337 179.308 176.870 0.169 0.000 1.103 229 L CA 1.411 56.344 54.840 0.155 0.000 0.769 229 L CB -0.488 41.572 42.059 0.002 0.000 0.908 229 L HN 0.289 nan 8.230 nan 0.000 0.438 230 I N -0.060 120.573 120.570 0.105 0.000 2.394 230 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 230 I C 2.596 178.752 176.117 0.065 0.000 1.136 230 I CA 1.064 62.413 61.300 0.081 0.000 1.425 230 I CB -0.274 37.769 38.000 0.071 0.000 1.079 230 I HN 0.190 nan 8.210 nan 0.000 0.425 231 A N 0.232 123.093 122.820 0.068 0.000 2.123 231 A HA 0.085 4.405 4.320 -0.001 0.000 0.214 231 A C 1.160 178.763 177.584 0.033 0.000 1.152 231 A CA 0.087 52.151 52.037 0.046 0.000 0.728 231 A CB -0.369 18.660 19.000 0.049 0.000 0.814 231 A HN 0.129 nan 8.150 nan 0.000 0.464 232 V N 2.704 122.650 119.914 0.052 0.000 2.493 232 V HA 0.049 4.169 4.120 -0.001 0.000 0.292 232 V C -0.005 176.034 176.094 -0.092 0.000 1.016 232 V CA 0.322 62.624 62.300 0.004 0.000 1.097 232 V CB 0.130 31.986 31.823 0.055 0.000 0.947 232 V HN 0.294 nan 8.190 nan 0.000 0.479 233 K N 3.823 124.172 120.400 -0.084 0.000 2.123 233 K HA 0.736 5.055 4.320 -0.001 0.000 0.259 233 K C 0.352 176.872 176.600 -0.135 0.000 0.960 233 K CA -0.321 55.906 56.287 -0.101 0.000 0.872 233 K CB 2.057 34.524 32.500 -0.055 0.000 1.079 233 K HN 0.687 nan 8.250 nan 0.000 0.440 234 A N 1.088 123.820 122.820 -0.146 0.000 2.372 234 A HA 0.056 4.375 4.320 -0.001 0.000 0.271 234 A C 1.424 178.956 177.584 -0.088 0.000 1.470 234 A CA 0.292 52.244 52.037 -0.142 0.000 0.827 234 A CB -0.054 18.863 19.000 -0.139 0.000 1.405 234 A HN 0.873 nan 8.150 nan 0.000 0.536 235 E N -1.642 118.515 120.200 -0.073 0.000 2.106 235 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 235 E C 1.236 177.812 176.600 -0.040 0.000 0.984 235 E CA 1.503 57.873 56.400 -0.049 0.000 0.806 235 E CB -0.006 29.668 29.700 -0.042 0.000 0.750 235 E HN 0.622 nan 8.360 nan 0.000 0.458 236 T N -1.649 112.879 114.554 -0.043 0.000 3.186 236 T HA 0.289 4.638 4.350 -0.001 0.000 0.257 236 T C 0.742 175.423 174.700 -0.033 0.000 1.029 236 T CA 0.754 62.834 62.100 -0.033 0.000 0.916 236 T CB 0.131 68.981 68.868 -0.030 0.000 1.041 236 T HN 0.444 nan 8.240 nan 0.000 0.562 237 G N 0.742 109.518 108.800 -0.039 0.000 2.213 237 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.236 237 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.236 237 G C 0.320 175.195 174.900 -0.042 0.000 0.991 237 G CA 0.156 45.235 45.100 -0.035 0.000 0.629 237 G HN 0.576 nan 8.290 nan 0.000 0.517 238 T N 3.494 118.018 114.554 -0.051 0.000 2.919 238 T HA 0.472 4.821 4.350 -0.001 0.000 0.302 238 T C -2.104 172.547 174.700 -0.081 0.000 1.031 238 T CA -0.371 61.696 62.100 -0.056 0.000 1.127 238 T CB 1.354 70.188 68.868 -0.056 0.000 0.952 238 T HN 0.062 nan 8.240 nan 0.000 0.540 239 P HA 0.074 nan 4.420 nan 0.000 0.262 239 P C 0.526 177.726 177.300 -0.166 0.000 1.182 239 P CA 0.048 63.095 63.100 -0.089 0.000 0.761 239 P CB 0.502 32.175 31.700 -0.044 0.000 0.795 240 R N 2.953 123.270 120.500 -0.304 0.000 2.119 240 R HA 0.051 4.390 4.340 -0.001 0.000 0.222 240 R C -0.037 175.880 176.300 -0.638 0.000 1.088 240 R CA 0.978 56.741 56.100 -0.562 0.000 0.984 240 R CB 0.038 29.797 30.300 -0.901 0.000 0.884 240 R HN 0.324 nan 8.270 nan 0.000 0.447 241 F N 0.581 120.479 119.950 -0.087 0.000 2.482 241 F HA 0.314 4.840 4.527 -0.001 0.000 0.331 241 F C 0.422 176.166 175.800 -0.094 0.000 1.115 241 F CA -1.169 56.764 58.000 -0.113 0.000 0.955 241 F CB 1.779 40.682 39.000 -0.162 0.000 1.136 241 F HN -0.049 nan 8.300 nan 0.000 0.452 242 S N 1.196 116.960 115.700 0.107 0.000 2.655 242 S HA 0.613 5.082 4.470 -0.001 0.000 0.265 242 S C 1.114 175.719 174.600 0.008 0.000 1.240 242 S CA -0.219 58.003 58.200 0.036 0.000 0.986 242 S CB 1.233 64.444 63.200 0.018 0.000 0.985 242 S HN 0.766 nan 8.310 nan 0.000 0.562 243 A N 0.083 122.903 122.820 -0.000 0.000 1.969 243 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 243 A C 1.754 179.317 177.584 -0.034 0.000 1.169 243 A CA 1.753 53.782 52.037 -0.013 0.000 0.635 243 A CB -1.252 17.760 19.000 0.021 0.000 0.810 243 A HN 0.956 nan 8.150 nan 0.000 0.445 244 D N -0.439 119.948 120.400 -0.021 0.000 2.117 244 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 244 D C 1.885 178.149 176.300 -0.059 0.000 0.982 244 D CA 1.586 55.570 54.000 -0.026 0.000 0.828 244 D CB -0.110 40.683 40.800 -0.012 0.000 0.967 244 D HN 0.596 nan 8.370 nan 0.000 0.464 245 E N -0.211 119.948 120.200 -0.068 0.000 2.031 245 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 245 E C 2.369 178.819 176.600 -0.251 0.000 0.994 245 E CA 0.869 57.198 56.400 -0.117 0.000 0.800 245 E CB -0.064 29.608 29.700 -0.046 0.000 0.752 245 E HN 0.410 nan 8.360 nan 0.000 0.447 246 I N 0.965 121.350 120.570 -0.308 0.000 2.179 246 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 246 I C 2.419 178.162 176.117 -0.623 0.000 1.088 246 I CA 1.176 62.135 61.300 -0.569 0.000 1.357 246 I CB -0.421 37.243 38.000 -0.559 0.000 1.051 246 I HN 0.125 nan 8.210 nan 0.000 0.409 247 T N 0.488 114.859 114.554 -0.304 0.000 2.708 247 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 247 T C 1.949 176.656 174.700 0.012 0.000 1.037 247 T CA 1.522 63.576 62.100 -0.076 0.000 1.146 247 T CB -0.810 68.085 68.868 0.045 0.000 0.865 247 T HN 0.586 nan 8.240 nan 0.000 0.435 248 G N 1.025 109.804 108.800 -0.035 0.000 2.442 248 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 248 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 248 G C 1.554 176.477 174.900 0.037 0.000 1.141 248 G CA 0.940 46.050 45.100 0.016 0.000 0.763 248 G HN 0.444 nan 8.290 nan 0.000 0.554 249 M N -0.722 118.845 119.600 -0.055 0.000 2.156 249 M HA 0.090 4.570 4.480 -0.001 0.000 0.264 249 M C 2.192 178.625 176.300 0.221 0.000 1.067 249 M CA 1.163 56.462 55.300 -0.002 0.000 1.131 249 M CB -0.092 32.429 32.600 -0.131 0.000 1.368 249 M HN 0.156 nan 8.290 nan 0.000 0.416 250 F N 0.961 120.925 119.950 0.025 0.000 2.134 250 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 250 F C 2.245 178.187 175.800 0.237 0.000 1.097 250 F CA 1.072 59.119 58.000 0.079 0.000 1.264 250 F CB -1.214 37.813 39.000 0.045 0.000 1.001 250 F HN 0.175 nan 8.300 nan 0.000 0.479 251 I N -0.812 120.049 120.570 0.486 0.000 2.226 251 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 251 I C 2.396 178.818 176.117 0.509 0.000 1.100 251 I CA 1.268 62.877 61.300 0.514 0.000 1.374 251 I CB -0.583 37.590 38.000 0.287 0.000 1.057 251 I HN 0.002 nan 8.210 nan 0.000 0.413 252 S N 0.676 116.597 115.700 0.368 0.000 2.359 252 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 252 S C 2.009 176.774 174.600 0.275 0.000 1.035 252 S CA 1.568 59.950 58.200 0.302 0.000 1.018 252 S CB -0.269 62.899 63.200 -0.054 0.000 0.876 252 S HN 0.337 nan 8.310 nan 0.000 0.448 253 M N 0.599 120.328 119.600 0.215 0.000 2.132 253 M HA -0.034 4.446 4.480 -0.001 0.000 0.263 253 M C 2.266 178.678 176.300 0.187 0.000 1.065 253 M CA 1.424 56.815 55.300 0.152 0.000 1.122 253 M CB -0.506 32.156 32.600 0.102 0.000 1.365 253 M HN 0.272 nan 8.290 nan 0.000 0.411 254 M N -1.139 118.613 119.600 0.254 0.000 2.296 254 M HA -0.150 4.329 4.480 -0.001 0.000 0.265 254 M C 2.067 178.537 176.300 0.282 0.000 1.064 254 M CA 1.355 56.775 55.300 0.200 0.000 1.109 254 M CB -0.475 32.225 32.600 0.167 0.000 1.396 254 M HN 0.161 nan 8.290 nan 0.000 0.430 255 F N 1.440 121.616 119.950 0.376 0.000 2.091 255 F HA -0.304 4.222 4.527 -0.001 0.000 0.299 255 F C 2.496 178.492 175.800 0.326 0.000 1.103 255 F CA 1.975 60.242 58.000 0.445 0.000 1.228 255 F CB -0.360 38.914 39.000 0.458 0.000 0.984 255 F HN 0.117 nan 8.300 nan 0.000 0.477 256 A N -0.407 122.679 122.820 0.443 0.000 1.978 256 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 256 A C 2.169 179.818 177.584 0.108 0.000 1.170 256 A CA 1.681 53.874 52.037 0.261 0.000 0.636 256 A CB -1.579 17.522 19.000 0.167 0.000 0.810 256 A HN 0.476 nan 8.150 nan 0.000 0.448 257 G N -2.995 105.845 108.800 0.066 0.000 3.523 257 G HA2 0.313 4.272 3.960 -0.001 0.000 0.270 257 G HA3 0.313 4.272 3.960 -0.001 0.000 0.270 257 G C 0.726 175.656 174.900 0.049 0.000 1.134 257 G CA 0.484 45.593 45.100 0.016 0.000 0.825 257 G HN 0.641 nan 8.290 nan 0.000 0.534 258 H N -0.172 118.848 119.070 -0.083 0.000 3.309 258 H HA 0.005 4.560 4.556 -0.001 0.000 0.195 258 H C 2.138 177.408 175.328 -0.097 0.000 1.202 258 H CA 0.523 56.493 56.048 -0.130 0.000 1.470 258 H CB -0.088 29.523 29.762 -0.252 0.000 1.411 258 H HN 0.346 nan 8.280 nan 0.000 0.477 259 H N 0.992 119.867 119.070 -0.325 0.000 2.457 259 H HA -0.084 4.471 4.556 -0.001 0.000 0.297 259 H C 1.617 176.868 175.328 -0.128 0.000 1.092 259 H CA 1.998 57.892 56.048 -0.257 0.000 1.309 259 H CB -0.481 29.226 29.762 -0.091 0.000 1.382 259 H HN 0.439 nan 8.280 nan 0.000 0.535 260 T N -1.626 112.504 114.554 -0.706 0.000 2.857 260 T HA -0.017 4.333 4.350 -0.001 0.000 0.266 260 T C 2.259 176.841 174.700 -0.197 0.000 1.048 260 T CA 1.065 62.887 62.100 -0.463 0.000 1.139 260 T CB -0.449 68.228 68.868 -0.319 0.000 0.874 260 T HN 0.282 nan 8.240 nan 0.000 0.455 261 S N 1.355 116.965 115.700 -0.150 0.000 2.387 261 S HA -0.020 4.450 4.470 -0.001 0.000 0.226 261 S C 2.346 176.872 174.600 -0.123 0.000 1.026 261 S CA 0.975 59.132 58.200 -0.072 0.000 0.972 261 S CB -0.553 62.644 63.200 -0.005 0.000 0.814 261 S HN 0.628 nan 8.310 nan 0.000 0.477 262 S N 1.527 117.108 115.700 -0.198 0.000 2.354 262 S HA -0.118 4.351 4.470 -0.001 0.000 0.219 262 S C 2.137 176.656 174.600 -0.135 0.000 1.035 262 S CA 1.814 59.904 58.200 -0.182 0.000 1.037 262 S CB -1.032 61.978 63.200 -0.317 0.000 0.956 262 S HN 0.574 nan 8.310 nan 0.000 0.428 263 G N -0.115 108.644 108.800 -0.069 0.000 2.422 263 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 263 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 263 G C 1.504 176.440 174.900 0.061 0.000 1.146 263 G CA 1.468 46.585 45.100 0.029 0.000 0.769 263 G HN 0.587 nan 8.290 nan 0.000 0.547 264 T N 1.422 115.975 114.554 -0.001 0.000 2.867 264 T HA 0.080 4.429 4.350 -0.001 0.000 0.268 264 T C 2.741 177.395 174.700 -0.077 0.000 1.057 264 T CA 1.292 63.396 62.100 0.008 0.000 1.136 264 T CB -0.189 68.660 68.868 -0.031 0.000 0.874 264 T HN 0.376 nan 8.240 nan 0.000 0.466 265 A N 1.188 123.859 122.820 -0.249 0.000 1.897 265 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 265 A C 2.602 179.719 177.584 -0.777 0.000 1.181 265 A CA 1.536 53.279 52.037 -0.490 0.000 0.620 265 A CB -0.737 17.717 19.000 -0.910 0.000 0.821 265 A HN 0.413 nan 8.150 nan 0.000 0.443 266 S N -1.053 114.189 115.700 -0.762 0.000 2.353 266 S HA -0.219 4.250 4.470 -0.001 0.000 0.222 266 S C 1.611 175.969 174.600 -0.403 0.000 1.035 266 S CA 1.542 59.441 58.200 -0.501 0.000 1.025 266 S CB -0.530 62.462 63.200 -0.347 0.000 0.902 266 S HN 0.779 nan 8.310 nan 0.000 0.440 267 W N 1.740 122.892 121.300 -0.247 0.000 2.388 267 W HA -0.076 4.583 4.660 -0.001 0.000 0.294 267 W C 2.735 179.115 176.519 -0.231 0.000 1.212 267 W CA 1.071 58.252 57.345 -0.273 0.000 1.271 267 W CB -0.959 28.324 29.460 -0.294 0.000 1.126 267 W HN 0.209 nan 8.180 nan 0.000 0.535 268 T N 0.998 115.537 114.554 -0.025 0.000 2.684 268 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 268 T C 1.851 176.376 174.700 -0.292 0.000 1.036 268 T CA 1.343 63.330 62.100 -0.189 0.000 1.148 268 T CB -0.619 67.994 68.868 -0.426 0.000 0.863 268 T HN 0.072 nan 8.240 nan 0.000 0.436 269 L N 0.397 121.500 121.223 -0.201 0.000 2.046 269 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 269 L C 2.404 179.114 176.870 -0.267 0.000 1.077 269 L CA 1.532 56.272 54.840 -0.167 0.000 0.747 269 L CB -0.429 41.634 42.059 0.007 0.000 0.896 269 L HN 0.320 nan 8.230 nan 0.000 0.432 270 I N -0.185 120.210 120.570 -0.291 0.000 2.163 270 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 270 I C 2.483 178.428 176.117 -0.287 0.000 1.085 270 I CA 1.243 62.305 61.300 -0.397 0.000 1.347 270 I CB -0.257 37.436 38.000 -0.512 0.000 1.044 270 I HN 0.304 nan 8.210 nan 0.000 0.408 271 E N 0.489 120.568 120.200 -0.201 0.000 2.150 271 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 271 E C 2.325 178.716 176.600 -0.348 0.000 0.985 271 E CA 0.939 57.150 56.400 -0.315 0.000 0.814 271 E CB -0.145 29.303 29.700 -0.419 0.000 0.752 271 E HN 0.522 nan 8.360 nan 0.000 0.466 272 L N -0.053 121.001 121.223 -0.283 0.000 2.056 272 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 272 L C 2.574 179.358 176.870 -0.144 0.000 1.078 272 L CA 0.915 55.611 54.840 -0.241 0.000 0.749 272 L CB -0.300 41.454 42.059 -0.508 0.000 0.901 272 L HN 0.129 nan 8.230 nan 0.000 0.433 273 M N -1.077 118.410 119.600 -0.188 0.000 2.200 273 M HA -0.151 4.328 4.480 -0.001 0.000 0.265 273 M C 2.278 178.529 176.300 -0.082 0.000 1.066 273 M CA 1.494 56.778 55.300 -0.027 0.000 1.127 273 M CB -0.318 32.238 32.600 -0.075 0.000 1.379 273 M HN 0.099 nan 8.290 nan 0.000 0.420 274 R N -0.508 119.845 120.500 -0.245 0.000 2.237 274 R HA -0.044 4.295 4.340 -0.001 0.000 0.219 274 R C 0.086 175.971 176.300 -0.692 0.000 1.080 274 R CA 0.721 56.553 56.100 -0.446 0.000 0.995 274 R CB 0.006 29.964 30.300 -0.569 0.000 0.875 274 R HN 0.428 nan 8.270 nan 0.000 0.462 275 H N -0.541 118.499 119.070 -0.051 0.000 2.448 275 H HA 0.205 4.760 4.556 -0.001 0.000 0.237 275 H C 0.375 175.788 175.328 0.142 0.000 1.391 275 H CA -0.456 55.622 56.048 0.050 0.000 1.477 275 H CB 0.744 30.543 29.762 0.062 0.000 1.520 275 H HN -0.080 nan 8.280 nan 0.000 0.502 276 R N 1.356 121.972 120.500 0.194 0.000 2.185 276 R HA -0.127 4.212 4.340 -0.001 0.000 0.247 276 R C 1.221 177.641 176.300 0.199 0.000 1.159 276 R CA 1.471 57.699 56.100 0.213 0.000 0.988 276 R CB 0.050 30.419 30.300 0.114 0.000 0.871 276 R HN 0.685 nan 8.270 nan 0.000 0.458 277 D N -0.860 119.659 120.400 0.198 0.000 2.123 277 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 277 D C 1.611 178.030 176.300 0.199 0.000 0.976 277 D CA 1.201 55.301 54.000 0.166 0.000 0.831 277 D CB -0.430 40.459 40.800 0.149 0.000 0.974 277 D HN 0.122 nan 8.370 nan 0.000 0.469 278 A N 0.223 123.205 122.820 0.270 0.000 1.930 278 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 278 A C 2.234 179.997 177.584 0.300 0.000 1.175 278 A CA 1.096 53.301 52.037 0.280 0.000 0.627 278 A CB -1.179 18.070 19.000 0.416 0.000 0.815 278 A HN 0.301 nan 8.150 nan 0.000 0.443 279 Y N 0.831 121.222 120.300 0.151 0.000 2.181 279 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 279 Y C 2.687 178.656 175.900 0.114 0.000 1.146 279 Y CA 0.833 59.008 58.100 0.125 0.000 1.164 279 Y CB -1.012 37.517 38.460 0.115 0.000 0.982 279 Y HN 0.325 nan 8.280 nan 0.000 0.515 280 A N 0.125 123.060 122.820 0.192 0.000 1.930 280 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 280 A C 2.523 180.171 177.584 0.106 0.000 1.175 280 A CA 1.873 53.950 52.037 0.066 0.000 0.627 280 A CB -1.275 17.747 19.000 0.036 0.000 0.815 280 A HN 0.493 nan 8.150 nan 0.000 0.443 281 A N -0.537 122.364 122.820 0.134 0.000 1.898 281 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 281 A C 2.214 179.874 177.584 0.127 0.000 1.181 281 A CA 1.714 53.818 52.037 0.112 0.000 0.620 281 A CB -0.850 18.214 19.000 0.106 0.000 0.819 281 A HN 0.364 nan 8.150 nan 0.000 0.442 282 V N 0.668 120.686 119.914 0.174 0.000 2.295 282 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 282 V C 2.458 178.664 176.094 0.188 0.000 1.049 282 V CA 1.678 64.085 62.300 0.178 0.000 1.024 282 V CB -0.683 31.262 31.823 0.203 0.000 0.648 282 V HN 0.495 nan 8.190 nan 0.000 0.447 283 I N 0.422 121.120 120.570 0.214 0.000 2.099 283 I HA -0.247 3.922 4.170 -0.001 0.000 0.239 283 I C 2.386 178.573 176.117 0.116 0.000 1.066 283 I CA 1.943 63.345 61.300 0.170 0.000 1.324 283 I CB -1.410 36.653 38.000 0.106 0.000 1.037 283 I HN 0.340 nan 8.210 nan 0.000 0.401 284 D N 0.511 120.965 120.400 0.090 0.000 2.116 284 D HA -0.251 4.389 4.640 -0.001 0.000 0.193 284 D C 2.121 178.467 176.300 0.076 0.000 0.998 284 D CA 1.526 55.567 54.000 0.069 0.000 0.836 284 D CB -0.302 40.532 40.800 0.057 0.000 0.951 284 D HN 0.470 nan 8.370 nan 0.000 0.449 285 E N 0.129 120.381 120.200 0.085 0.000 2.085 285 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 285 E C 2.305 178.962 176.600 0.095 0.000 0.994 285 E CA 0.687 57.134 56.400 0.079 0.000 0.801 285 E CB -0.121 29.628 29.700 0.082 0.000 0.743 285 E HN 0.235 nan 8.360 nan 0.000 0.453 286 L N 0.887 122.193 121.223 0.137 0.000 2.027 286 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 286 L C 2.326 179.321 176.870 0.207 0.000 1.074 286 L CA 1.209 56.175 54.840 0.210 0.000 0.745 286 L CB -0.437 41.742 42.059 0.200 0.000 0.898 286 L HN 0.131 nan 8.230 nan 0.000 0.433 287 D N -0.058 120.419 120.400 0.129 0.000 2.104 287 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 287 D C 2.018 178.374 176.300 0.094 0.000 0.994 287 D CA 1.507 55.568 54.000 0.101 0.000 0.830 287 D CB -0.084 40.755 40.800 0.066 0.000 0.959 287 D HN 0.397 nan 8.370 nan 0.000 0.452 288 E N -0.073 120.169 120.200 0.070 0.000 2.077 288 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 288 E C 2.144 178.758 176.600 0.024 0.000 0.989 288 E CA 0.465 56.893 56.400 0.046 0.000 0.800 288 E CB -0.087 29.636 29.700 0.039 0.000 0.746 288 E HN 0.058 nan 8.360 nan 0.000 0.452 289 L N 0.042 121.263 121.223 -0.004 0.000 2.027 289 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 289 L C 1.659 178.325 176.870 -0.341 0.000 1.074 289 L CA 1.629 56.372 54.840 -0.162 0.000 0.745 289 L CB -0.429 41.485 42.059 -0.242 0.000 0.898 289 L HN 0.229 nan 8.230 nan 0.000 0.433 290 Y N -0.785 119.390 120.300 -0.208 0.000 2.578 290 Y HA 0.121 4.670 4.550 -0.002 0.000 0.297 290 Y C 2.172 178.067 175.900 -0.008 0.000 1.176 290 Y CA 0.582 58.605 58.100 -0.128 0.000 1.315 290 Y CB -0.559 37.863 38.460 -0.065 0.000 1.031 290 Y HN 0.206 nan 8.280 nan 0.000 0.524 291 G N -0.222 108.630 108.800 0.087 0.000 2.744 291 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.211 291 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.211 291 G C 1.091 176.024 174.900 0.056 0.000 1.143 291 G CA 0.809 45.951 45.100 0.071 0.000 0.788 291 G HN 0.467 nan 8.290 nan 0.000 0.534 292 D N -0.845 119.592 120.400 0.063 0.000 2.347 292 D HA 0.159 4.798 4.640 -0.001 0.000 0.213 292 D C 1.809 178.120 176.300 0.018 0.000 0.985 292 D CA 0.758 54.783 54.000 0.042 0.000 0.879 292 D CB -0.448 40.387 40.800 0.059 0.000 0.919 292 D HN 0.393 nan 8.370 nan 0.000 0.526 293 G N -0.008 108.830 108.800 0.063 0.000 2.176 293 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 293 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 293 G C 0.301 175.215 174.900 0.023 0.000 0.979 293 G CA -0.115 45.012 45.100 0.045 0.000 0.641 293 G HN 0.317 nan 8.290 nan 0.000 0.530 294 R N 1.316 121.807 120.500 -0.015 0.000 2.615 294 R HA 0.560 4.899 4.340 -0.001 0.000 0.270 294 R C 1.248 177.632 176.300 0.140 0.000 1.081 294 R CA 0.300 56.304 56.100 -0.161 0.000 1.154 294 R CB 0.606 30.453 30.300 -0.755 0.000 1.063 294 R HN 0.723 nan 8.270 nan 0.000 0.519 295 S N -0.522 115.255 115.700 0.129 0.000 2.617 295 S HA 0.063 4.532 4.470 -0.001 0.000 0.259 295 S C 1.437 176.299 174.600 0.437 0.000 1.301 295 S CA -0.750 57.608 58.200 0.263 0.000 0.984 295 S CB 0.646 63.942 63.200 0.159 0.000 0.954 295 S HN 0.254 nan 8.310 nan 0.000 0.572 296 V N 1.821 121.994 119.914 0.433 0.000 2.427 296 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 296 V C 2.932 179.194 176.094 0.280 0.000 1.051 296 V CA 2.138 64.716 62.300 0.464 0.000 1.048 296 V CB -1.445 30.540 31.823 0.269 0.000 0.666 296 V HN 1.054 nan 8.190 nan 0.000 0.456 297 S N -0.205 115.611 115.700 0.194 0.000 2.442 297 S HA -0.213 4.256 4.470 -0.001 0.000 0.236 297 S C 1.857 176.522 174.600 0.109 0.000 1.007 297 S CA 1.574 59.846 58.200 0.121 0.000 0.965 297 S CB -0.641 62.615 63.200 0.092 0.000 0.773 297 S HN 0.576 nan 8.310 nan 0.000 0.504 298 F N 2.645 122.580 119.950 -0.026 0.000 2.094 298 F HA 0.075 4.602 4.527 -0.000 0.000 0.291 298 F C 2.651 178.330 175.800 -0.201 0.000 1.109 298 F CA 1.478 59.386 58.000 -0.153 0.000 1.221 298 F CB -0.376 38.460 39.000 -0.274 0.000 1.014 298 F HN 0.169 nan 8.300 nan 0.000 0.473 299 H N -0.134 118.962 119.070 0.043 0.000 2.462 299 H HA 0.106 4.661 4.556 -0.001 0.000 0.292 299 H C 2.278 177.563 175.328 -0.070 0.000 1.049 299 H CA 1.028 57.004 56.048 -0.120 0.000 1.334 299 H CB -0.563 29.034 29.762 -0.276 0.000 1.404 299 H HN 0.408 nan 8.280 nan 0.000 0.544 300 A N 0.849 123.740 122.820 0.119 0.000 2.015 300 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 300 A C 2.026 179.599 177.584 -0.018 0.000 1.163 300 A CA 0.915 52.998 52.037 0.077 0.000 0.646 300 A CB -0.357 18.687 19.000 0.073 0.000 0.806 300 A HN 0.167 nan 8.150 nan 0.000 0.448 301 L N -0.751 120.417 121.223 -0.091 0.000 2.612 301 L HA 0.226 4.565 4.340 -0.001 0.000 0.230 301 L C 1.108 177.876 176.870 -0.171 0.000 1.140 301 L CA 0.729 55.492 54.840 -0.128 0.000 0.896 301 L CB -0.468 41.500 42.059 -0.152 0.000 1.065 301 L HN 0.277 nan 8.230 nan 0.000 0.447 302 R N -1.787 118.609 120.500 -0.174 0.000 2.950 302 R HA 0.422 4.761 4.340 -0.001 0.000 0.253 302 R C -0.304 175.959 176.300 -0.061 0.000 1.168 302 R CA -1.056 54.944 56.100 -0.166 0.000 1.014 302 R CB 0.755 30.871 30.300 -0.306 0.000 1.228 302 R HN -0.097 nan 8.270 nan 0.000 0.487 303 Q N 1.250 121.024 119.800 -0.043 0.000 2.300 303 Q HA 0.111 4.450 4.340 -0.001 0.000 0.280 303 Q C -0.205 175.809 176.000 0.022 0.000 1.033 303 Q CA 1.004 56.802 55.803 -0.008 0.000 0.903 303 Q CB 0.534 29.267 28.738 -0.008 0.000 1.195 303 Q HN 0.460 nan 8.270 nan 0.000 0.386 304 I N 4.626 125.212 120.570 0.028 0.000 2.914 304 I HA 0.081 4.250 4.170 -0.001 0.000 0.303 304 I C -1.618 174.521 176.117 0.037 0.000 1.553 304 I CA -1.284 60.044 61.300 0.047 0.000 0.799 304 I CB 1.238 39.285 38.000 0.078 0.000 2.056 304 I HN 0.333 nan 8.210 nan 0.000 0.613 305 P HA -0.302 nan 4.420 nan 0.000 0.219 305 P C 1.210 178.523 177.300 0.022 0.000 1.159 305 P CA 1.805 64.915 63.100 0.016 0.000 0.944 305 P CB 0.177 31.885 31.700 0.014 0.000 0.792 306 Q N -0.536 119.285 119.800 0.035 0.000 2.061 306 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 306 Q C 2.456 178.482 176.000 0.044 0.000 0.984 306 Q CA 1.044 56.874 55.803 0.044 0.000 0.846 306 Q CB -1.256 27.521 28.738 0.064 0.000 0.902 306 Q HN 0.358 nan 8.270 nan 0.000 0.421 307 L N 0.897 122.147 121.223 0.046 0.000 2.093 307 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 307 L C 1.987 178.857 176.870 -0.001 0.000 1.085 307 L CA 1.441 56.296 54.840 0.024 0.000 0.755 307 L CB -0.167 41.921 42.059 0.048 0.000 0.904 307 L HN 0.304 nan 8.230 nan 0.000 0.435 308 E N -0.266 119.938 120.200 0.006 0.000 2.106 308 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 308 E C 1.708 178.279 176.600 -0.048 0.000 0.984 308 E CA 1.039 57.431 56.400 -0.013 0.000 0.806 308 E CB 0.009 29.702 29.700 -0.012 0.000 0.750 308 E HN 0.551 nan 8.360 nan 0.000 0.458 309 N N 0.398 119.081 118.700 -0.028 0.000 2.270 309 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 309 N C 1.867 177.361 175.510 -0.027 0.000 1.016 309 N CA 0.569 53.605 53.050 -0.023 0.000 0.870 309 N CB -0.060 38.459 38.487 0.053 0.000 0.979 309 N HN 0.002 nan 8.380 nan 0.000 0.431 310 V N 1.348 121.264 119.914 0.004 0.000 2.427 310 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 310 V C 2.271 178.417 176.094 0.086 0.000 1.051 310 V CA 0.865 63.220 62.300 0.092 0.000 1.048 310 V CB -0.392 31.522 31.823 0.152 0.000 0.666 310 V HN 0.182 nan 8.190 nan 0.000 0.456 311 L N 0.320 121.540 121.223 -0.004 0.000 2.027 311 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 311 L C 2.357 179.220 176.870 -0.012 0.000 1.074 311 L CA 1.962 56.793 54.840 -0.015 0.000 0.745 311 L CB -0.779 41.271 42.059 -0.016 0.000 0.898 311 L HN 0.176 nan 8.230 nan 0.000 0.433 312 K N -0.592 119.752 120.400 -0.093 0.000 2.103 312 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 312 K C 2.066 178.624 176.600 -0.070 0.000 1.048 312 K CA 1.599 57.788 56.287 -0.164 0.000 0.930 312 K CB -0.123 31.873 32.500 -0.840 0.000 0.716 312 K HN 0.294 nan 8.250 nan 0.000 0.444 313 E N 0.382 120.579 120.200 -0.005 0.000 2.152 313 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 313 E C 1.615 178.314 176.600 0.165 0.000 0.983 313 E CA 1.420 57.919 56.400 0.166 0.000 0.818 313 E CB -0.038 29.612 29.700 -0.084 0.000 0.758 313 E HN 0.140 nan 8.360 nan 0.000 0.467 314 T N 0.727 115.406 114.554 0.207 0.000 2.777 314 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 314 T C 1.776 176.495 174.700 0.032 0.000 1.040 314 T CA 1.166 63.401 62.100 0.225 0.000 1.141 314 T CB -0.217 68.769 68.868 0.196 0.000 0.868 314 T HN 0.135 nan 8.240 nan 0.000 0.444 315 L N 0.420 121.606 121.223 -0.062 0.000 2.201 315 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 315 L C 2.827 179.487 176.870 -0.350 0.000 1.105 315 L CA 1.024 55.718 54.840 -0.243 0.000 0.775 315 L CB -0.392 41.449 42.059 -0.364 0.000 0.913 315 L HN 0.162 nan 8.230 nan 0.000 0.440 316 R N 0.528 120.884 120.500 -0.241 0.000 2.062 316 R HA -0.110 4.230 4.340 -0.001 0.000 0.229 316 R C 2.244 178.328 176.300 -0.361 0.000 1.128 316 R CA 1.220 57.122 56.100 -0.329 0.000 0.960 316 R CB -0.072 30.194 30.300 -0.056 0.000 0.855 316 R HN 0.293 nan 8.270 nan 0.000 0.432 317 L N -0.450 120.549 121.223 -0.374 0.000 2.240 317 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 317 L C 0.674 177.018 176.870 -0.877 0.000 1.106 317 L CA 0.661 55.135 54.840 -0.610 0.000 0.793 317 L CB 0.002 41.612 42.059 -0.749 0.000 0.927 317 L HN 0.276 nan 8.230 nan 0.000 0.446 318 H N -0.618 118.234 119.070 -0.364 0.000 2.471 318 H HA 0.282 4.837 4.556 -0.001 0.000 0.234 318 H C -2.354 172.760 175.328 -0.356 0.000 1.388 318 H CA -2.074 53.660 56.048 -0.523 0.000 1.198 318 H CB -0.218 28.950 29.762 -0.990 0.000 1.714 318 H HN 0.061 nan 8.280 nan 0.000 0.536 319 P HA 0.080 nan 4.420 nan 0.000 0.271 319 P C -2.092 175.152 177.300 -0.093 0.000 1.220 319 P CA -1.124 61.849 63.100 -0.213 0.000 0.768 319 P CB 1.675 33.228 31.700 -0.245 0.000 0.848 320 P HA -0.100 nan 4.420 nan 0.000 0.216 320 P C 0.254 177.620 177.300 0.109 0.000 1.153 320 P CA 1.352 64.462 63.100 0.016 0.000 0.858 320 P CB 0.086 31.737 31.700 -0.082 0.000 0.789 321 L N 0.257 121.529 121.223 0.081 0.000 2.272 321 L HA 0.204 4.544 4.340 -0.001 0.000 0.284 321 L C 1.370 178.308 176.870 0.113 0.000 1.045 321 L CA -0.012 54.923 54.840 0.158 0.000 0.842 321 L CB 0.183 42.344 42.059 0.170 0.000 1.224 321 L HN -0.039 nan 8.230 nan 0.000 0.430 322 I N 0.806 121.453 120.570 0.128 0.000 3.251 322 I HA 0.224 4.393 4.170 -0.001 0.000 0.277 322 I C 0.558 176.742 176.117 0.110 0.000 1.268 322 I CA 0.777 62.118 61.300 0.069 0.000 1.449 322 I CB 0.295 38.304 38.000 0.015 0.000 1.083 322 I HN 0.391 nan 8.210 nan 0.000 0.464 323 I N 1.524 122.216 120.570 0.203 0.000 2.722 323 I HA 0.439 4.609 4.170 -0.001 0.000 0.295 323 I C -1.602 174.705 176.117 0.317 0.000 1.161 323 I CA -0.843 60.601 61.300 0.241 0.000 1.032 323 I CB 2.480 40.682 38.000 0.337 0.000 1.244 323 I HN -0.009 nan 8.210 nan 0.000 0.421 324 L N 7.145 128.526 121.223 0.263 0.000 2.365 324 L HA 0.614 4.953 4.340 -0.001 0.000 0.273 324 L C -0.730 176.335 176.870 0.324 0.000 1.000 324 L CA -0.690 54.388 54.840 0.397 0.000 0.819 324 L CB 1.931 44.227 42.059 0.395 0.000 1.284 324 L HN 0.486 nan 8.230 nan 0.000 0.418 325 M N 2.987 122.765 119.600 0.297 0.000 2.591 325 M HA 0.642 5.122 4.480 -0.001 0.000 0.306 325 M C -0.697 175.547 176.300 -0.094 0.000 1.190 325 M CA -0.685 54.624 55.300 0.014 0.000 0.889 325 M CB 2.530 34.993 32.600 -0.228 0.000 1.728 325 M HN 0.528 nan 8.290 nan 0.000 0.458 326 R N 0.482 120.949 120.500 -0.054 0.000 2.764 326 R HA 0.769 5.109 4.340 -0.001 0.000 0.270 326 R C -1.603 174.641 176.300 -0.093 0.000 1.014 326 R CA -0.845 55.174 56.100 -0.135 0.000 0.904 326 R CB 2.072 32.238 30.300 -0.223 0.000 1.236 326 R HN 0.507 nan 8.270 nan 0.000 0.466 327 V N 1.186 121.048 119.914 -0.087 0.000 2.409 327 V HA 0.455 4.574 4.120 -0.001 0.000 0.291 327 V C 0.108 176.200 176.094 -0.003 0.000 1.020 327 V CA -1.024 61.254 62.300 -0.036 0.000 0.848 327 V CB 1.559 33.364 31.823 -0.030 0.000 0.990 327 V HN 0.887 nan 8.190 nan 0.000 0.430 328 A N 4.940 127.790 122.820 0.051 0.000 2.491 328 A HA 0.421 4.740 4.320 -0.001 0.000 0.261 328 A C 0.824 178.505 177.584 0.162 0.000 1.101 328 A CA -0.126 52.001 52.037 0.150 0.000 0.772 328 A CB 0.113 19.247 19.000 0.224 0.000 1.043 328 A HN 0.709 nan 8.150 nan 0.000 0.501 329 K N 1.850 122.376 120.400 0.210 0.000 2.437 329 K HA 0.302 4.621 4.320 -0.001 0.000 0.205 329 K C 0.606 177.285 176.600 0.131 0.000 1.026 329 K CA 0.759 57.133 56.287 0.144 0.000 1.153 329 K CB 0.303 32.867 32.500 0.108 0.000 0.863 329 K HN 0.927 nan 8.250 nan 0.000 0.502 330 G N -0.159 108.726 108.800 0.141 0.000 2.488 330 G HA2 0.251 4.210 3.960 -0.001 0.000 0.301 330 G HA3 0.251 4.210 3.960 -0.001 0.000 0.301 330 G C -1.661 172.941 174.900 -0.496 0.000 1.339 330 G CA -0.723 44.249 45.100 -0.213 0.000 0.803 330 G HN -0.032 nan 8.290 nan 0.000 0.482 331 E N -0.355 119.403 120.200 -0.737 0.000 2.191 331 E HA 0.607 4.957 4.350 -0.001 0.000 0.278 331 E C -1.324 174.696 176.600 -0.967 0.000 0.972 331 E CA -0.199 55.828 56.400 -0.621 0.000 0.804 331 E CB 1.742 31.230 29.700 -0.354 0.000 1.110 331 E HN 0.263 nan 8.360 nan 0.000 0.394 332 F N 0.406 120.294 119.950 -0.103 0.000 2.613 332 F HA 0.316 4.842 4.527 -0.001 0.000 0.314 332 F C 0.058 175.715 175.800 -0.237 0.000 1.075 332 F CA -1.023 56.904 58.000 -0.122 0.000 0.945 332 F CB 1.684 40.675 39.000 -0.014 0.000 1.310 332 F HN 0.298 nan 8.300 nan 0.000 0.467 333 E N 1.199 121.346 120.200 -0.090 0.000 2.171 333 E HA 0.701 5.051 4.350 -0.001 0.000 0.271 333 E C -1.845 174.567 176.600 -0.313 0.000 0.916 333 E CA -0.606 55.694 56.400 -0.167 0.000 0.774 333 E CB 1.778 31.407 29.700 -0.117 0.000 1.128 333 E HN 0.489 nan 8.360 nan 0.000 0.403 334 V N 5.616 125.354 119.914 -0.293 0.000 2.419 334 V HA 0.141 4.260 4.120 -0.001 0.000 0.287 334 V C -0.259 175.743 176.094 -0.152 0.000 1.017 334 V CA -0.547 61.536 62.300 -0.361 0.000 0.844 334 V CB 1.227 32.776 31.823 -0.456 0.000 1.011 334 V HN 0.944 nan 8.190 nan 0.000 0.429 335 Q N 3.172 122.904 119.800 -0.114 0.000 2.475 335 Q HA -0.267 4.072 4.340 -0.001 0.000 0.280 335 Q C 1.268 177.158 176.000 -0.183 0.000 1.234 335 Q CA 0.970 56.754 55.803 -0.032 0.000 0.873 335 Q CB -1.201 27.577 28.738 0.067 0.000 1.256 335 Q HN 1.654 nan 8.270 nan 0.000 0.475 336 G N -0.781 107.897 108.800 -0.203 0.000 2.159 336 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.256 336 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.256 336 G C -0.241 174.414 174.900 -0.408 0.000 0.977 336 G CA 0.383 45.305 45.100 -0.297 0.000 0.652 336 G HN 0.545 nan 8.290 nan 0.000 0.531 337 H N -0.439 118.594 119.070 -0.061 0.000 2.466 337 H HA 0.610 5.165 4.556 -0.001 0.000 0.338 337 H C 0.321 175.596 175.328 -0.089 0.000 1.091 337 H CA -0.745 55.271 56.048 -0.053 0.000 1.207 337 H CB 1.752 31.489 29.762 -0.041 0.000 1.466 337 H HN 0.223 nan 8.280 nan 0.000 0.493 338 R N 2.742 123.262 120.500 0.033 0.000 2.265 338 R HA 0.339 4.678 4.340 -0.001 0.000 0.314 338 R C -0.674 175.509 176.300 -0.195 0.000 1.053 338 R CA -0.268 55.754 56.100 -0.130 0.000 0.931 338 R CB -0.061 30.127 30.300 -0.187 0.000 1.024 338 R HN 0.569 nan 8.270 nan 0.000 0.457 339 I N 4.487 124.930 120.570 -0.211 0.000 2.392 339 I HA 0.280 4.449 4.170 -0.001 0.000 0.295 339 I C -0.215 175.749 176.117 -0.255 0.000 0.985 339 I CA -0.805 60.449 61.300 -0.077 0.000 1.221 339 I CB 1.336 39.423 38.000 0.144 0.000 1.366 339 I HN 0.719 nan 8.210 nan 0.000 0.467 340 H N 3.348 122.457 119.070 0.064 0.000 2.616 340 H HA 0.273 4.828 4.556 -0.001 0.000 0.353 340 H C -0.238 175.115 175.328 0.043 0.000 1.170 340 H CA -0.793 55.270 56.048 0.025 0.000 1.212 340 H CB 1.067 30.831 29.762 0.003 0.000 1.653 340 H HN 0.404 nan 8.280 nan 0.000 0.537 341 E N 1.024 121.303 120.200 0.133 0.000 2.502 341 E HA 0.001 4.351 4.350 -0.001 0.000 0.261 341 E C 0.882 177.534 176.600 0.087 0.000 0.974 341 E CA 1.349 57.804 56.400 0.091 0.000 0.936 341 E CB 0.361 30.088 29.700 0.045 0.000 0.926 341 E HN 0.966 nan 8.360 nan 0.000 0.459 342 G N 4.713 113.555 108.800 0.070 0.000 2.299 342 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.237 342 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.237 342 G C 0.183 175.107 174.900 0.040 0.000 1.027 342 G CA 0.246 45.373 45.100 0.046 0.000 0.619 342 G HN 0.623 nan 8.290 nan 0.000 0.513 343 D N 0.893 121.331 120.400 0.064 0.000 2.449 343 D HA 0.367 5.006 4.640 -0.001 0.000 0.236 343 D C 1.028 177.334 176.300 0.010 0.000 1.149 343 D CA 0.213 54.238 54.000 0.041 0.000 0.878 343 D CB 0.583 41.434 40.800 0.084 0.000 1.198 343 D HN 0.321 nan 8.370 nan 0.000 0.446 344 L N 1.921 123.116 121.223 -0.046 0.000 2.312 344 L HA 0.330 4.669 4.340 -0.001 0.000 0.281 344 L C -0.253 176.578 176.870 -0.066 0.000 1.070 344 L CA -0.718 54.076 54.840 -0.077 0.000 0.805 344 L CB 1.357 43.319 42.059 -0.162 0.000 1.174 344 L HN 0.008 nan 8.230 nan 0.000 0.434 345 V N 2.445 122.357 119.914 -0.004 0.000 2.540 345 V HA 0.789 4.909 4.120 -0.001 0.000 0.302 345 V C -0.084 176.101 176.094 0.151 0.000 1.035 345 V CA -0.539 61.809 62.300 0.080 0.000 0.873 345 V CB 1.592 33.512 31.823 0.162 0.000 0.992 345 V HN 0.883 nan 8.190 nan 0.000 0.428 346 A N 3.377 126.186 122.820 -0.017 0.000 2.454 346 A HA 1.040 5.359 4.320 -0.001 0.000 0.302 346 A C -0.512 176.741 177.584 -0.553 0.000 1.079 346 A CA -0.295 51.629 52.037 -0.188 0.000 0.731 346 A CB 2.027 20.980 19.000 -0.078 0.000 1.299 346 A HN 1.509 nan 8.150 nan 0.000 0.413 347 A N 0.086 122.429 122.820 -0.794 0.000 2.413 347 A HA 0.838 5.157 4.320 -0.001 0.000 0.307 347 A C -0.342 177.112 177.584 -0.217 0.000 1.087 347 A CA -0.209 51.411 52.037 -0.695 0.000 0.750 347 A CB 1.561 19.812 19.000 -1.248 0.000 1.296 347 A HN 1.723 nan 8.150 nan 0.000 0.423 348 S N 1.846 117.504 115.700 -0.071 0.000 2.733 348 S HA 0.561 5.031 4.470 -0.001 0.000 0.307 348 S C -2.248 172.367 174.600 0.024 0.000 1.127 348 S CA -1.395 56.812 58.200 0.011 0.000 1.097 348 S CB 1.172 64.382 63.200 0.017 0.000 1.003 348 S HN 0.347 nan 8.310 nan 0.000 0.477 349 P HA -0.023 nan 4.420 nan 0.000 0.217 349 P C 1.459 178.699 177.300 -0.100 0.000 1.150 349 P CA 1.246 64.322 63.100 -0.041 0.000 0.832 349 P CB 0.136 31.795 31.700 -0.068 0.000 0.787 350 A N -0.329 122.442 122.820 -0.082 0.000 1.883 350 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 350 A C 2.078 179.605 177.584 -0.095 0.000 1.186 350 A CA 1.761 53.731 52.037 -0.113 0.000 0.624 350 A CB -1.516 17.416 19.000 -0.114 0.000 0.822 350 A HN 0.041 nan 8.150 nan 0.000 0.444 351 I N -0.475 120.063 120.570 -0.054 0.000 2.277 351 I HA -0.081 4.088 4.170 -0.001 0.000 0.243 351 I C 2.600 178.725 176.117 0.013 0.000 1.094 351 I CA 1.471 62.758 61.300 -0.021 0.000 1.393 351 I CB -1.592 36.403 38.000 -0.008 0.000 1.078 351 I HN 0.207 nan 8.210 nan 0.000 0.417 352 S N 1.549 117.268 115.700 0.033 0.000 2.368 352 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 352 S C 1.602 176.264 174.600 0.103 0.000 1.030 352 S CA 1.191 59.456 58.200 0.109 0.000 0.999 352 S CB -0.352 62.938 63.200 0.149 0.000 0.844 352 S HN 0.437 nan 8.310 nan 0.000 0.459 353 N N 1.143 119.782 118.700 -0.101 0.000 2.588 353 N HA -0.041 4.699 4.740 -0.001 0.000 0.190 353 N C 0.825 176.058 175.510 -0.461 0.000 1.094 353 N CA 0.684 53.493 53.050 -0.401 0.000 0.921 353 N CB -0.062 38.164 38.487 -0.436 0.000 0.959 353 N HN 0.420 nan 8.380 nan 0.000 0.448 354 R N -0.270 120.158 120.500 -0.121 0.000 2.629 354 R HA 0.306 4.646 4.340 -0.001 0.000 0.386 354 R C -0.240 176.118 176.300 0.097 0.000 1.071 354 R CA -0.289 55.777 56.100 -0.057 0.000 1.104 354 R CB 0.685 30.939 30.300 -0.076 0.000 1.370 354 R HN 0.121 nan 8.270 nan 0.000 0.574 355 I N 3.467 124.201 120.570 0.273 0.000 2.671 355 I HA -0.006 4.163 4.170 -0.001 0.000 0.285 355 I C -1.340 174.879 176.117 0.170 0.000 1.148 355 I CA -1.467 59.955 61.300 0.203 0.000 1.386 355 I CB 0.886 39.012 38.000 0.209 0.000 1.406 355 I HN -0.199 nan 8.210 nan 0.000 0.540 356 P HA -0.228 nan 4.420 nan 0.000 0.216 356 P C 1.275 178.575 177.300 -0.000 0.000 1.154 356 P CA 1.250 64.361 63.100 0.019 0.000 0.865 356 P CB 0.165 31.869 31.700 0.007 0.000 0.789 357 E N -0.925 119.270 120.200 -0.009 0.000 2.274 357 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 357 E C 1.051 177.575 176.600 -0.126 0.000 0.996 357 E CA 0.997 57.369 56.400 -0.047 0.000 0.840 357 E CB -0.301 29.384 29.700 -0.025 0.000 0.772 357 E HN 0.307 nan 8.360 nan 0.000 0.491 358 D N -1.113 119.164 120.400 -0.205 0.000 2.338 358 D HA 0.013 4.652 4.640 -0.001 0.000 0.208 358 D C -0.162 175.613 176.300 -0.876 0.000 0.997 358 D CA 0.421 54.080 54.000 -0.567 0.000 0.880 358 D CB 0.220 40.570 40.800 -0.749 0.000 0.980 358 D HN 0.037 nan 8.370 nan 0.000 0.509 359 F N 0.709 120.644 119.950 -0.025 0.000 2.532 359 F HA 0.358 4.884 4.527 -0.001 0.000 0.365 359 F C -2.389 173.362 175.800 -0.082 0.000 1.112 359 F CA -2.564 55.404 58.000 -0.054 0.000 1.082 359 F CB 1.629 40.612 39.000 -0.029 0.000 1.319 359 F HN -0.402 nan 8.300 nan 0.000 0.457 360 P HA -0.057 nan 4.420 nan 0.000 0.259 360 P C -0.406 176.889 177.300 -0.007 0.000 1.163 360 P CA 0.798 63.890 63.100 -0.013 0.000 0.760 360 P CB 0.294 31.970 31.700 -0.041 0.000 0.762 361 D N 3.449 123.837 120.400 -0.020 0.000 2.927 361 D HA -0.143 4.497 4.640 -0.001 0.000 0.236 361 D C -1.259 175.003 176.300 -0.062 0.000 1.163 361 D CA 0.195 54.178 54.000 -0.028 0.000 0.801 361 D CB -0.735 40.062 40.800 -0.004 0.000 0.975 361 D HN 0.375 nan 8.370 nan 0.000 0.413 362 P HA -0.177 nan 4.420 nan 0.000 0.221 362 P C 0.866 177.998 177.300 -0.279 0.000 1.145 362 P CA 1.245 64.209 63.100 -0.227 0.000 0.795 362 P CB 0.176 31.690 31.700 -0.310 0.000 0.775 363 H N -1.156 117.922 119.070 0.013 0.000 2.529 363 H HA 0.246 4.801 4.556 -0.001 0.000 0.277 363 H C 0.066 175.418 175.328 0.041 0.000 1.004 363 H CA -0.169 55.883 56.048 0.007 0.000 1.167 363 H CB 0.003 29.774 29.762 0.015 0.000 1.445 363 H HN 0.209 nan 8.280 nan 0.000 0.554 364 D N 0.343 120.808 120.400 0.108 0.000 2.217 364 D HA 0.089 4.728 4.640 -0.001 0.000 0.248 364 D C -0.426 175.938 176.300 0.107 0.000 1.008 364 D CA -0.622 53.450 54.000 0.119 0.000 0.914 364 D CB 1.439 42.284 40.800 0.075 0.000 1.182 364 D HN -0.017 nan 8.370 nan 0.000 0.451 365 F N 1.898 121.802 119.950 -0.078 0.000 2.404 365 F HA 0.317 4.843 4.527 -0.001 0.000 0.359 365 F C -0.509 175.175 175.800 -0.194 0.000 1.134 365 F CA -0.449 57.438 58.000 -0.189 0.000 1.160 365 F CB 0.339 39.036 39.000 -0.506 0.000 1.186 365 F HN -0.036 nan 8.300 nan 0.000 0.526 366 V N 9.593 129.242 119.914 -0.442 0.000 2.467 366 V HA 0.188 4.307 4.120 -0.001 0.000 0.260 366 V C -1.608 174.228 176.094 -0.429 0.000 0.963 366 V CA -0.972 61.103 62.300 -0.373 0.000 0.856 366 V CB 0.849 32.549 31.823 -0.204 0.000 1.087 366 V HN 0.596 nan 8.190 nan 0.000 0.467 367 P HA -0.204 nan 4.420 nan 0.000 0.220 367 P C 1.525 178.743 177.300 -0.136 0.000 1.144 367 P CA 1.663 64.593 63.100 -0.283 0.000 0.800 367 P CB 0.436 31.949 31.700 -0.312 0.000 0.772 368 A N 0.411 123.121 122.820 -0.183 0.000 2.131 368 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 368 A C 2.332 179.783 177.584 -0.223 0.000 1.158 368 A CA 1.058 53.008 52.037 -0.145 0.000 0.665 368 A CB -1.145 17.784 19.000 -0.119 0.000 0.795 368 A HN 0.118 nan 8.150 nan 0.000 0.460 369 R N -1.668 118.593 120.500 -0.399 0.000 2.139 369 R HA -0.195 4.144 4.340 -0.001 0.000 0.243 369 R C 0.753 176.656 176.300 -0.661 0.000 1.145 369 R CA 1.811 57.542 56.100 -0.614 0.000 0.976 369 R CB -0.396 29.285 30.300 -1.032 0.000 0.866 369 R HN 0.740 nan 8.270 nan 0.000 0.449 370 Y N 0.277 120.482 120.300 -0.157 0.000 2.493 370 Y HA 0.229 4.779 4.550 -0.001 0.000 0.275 370 Y C 0.296 176.113 175.900 -0.138 0.000 1.183 370 Y CA -0.331 57.660 58.100 -0.181 0.000 1.258 370 Y CB -0.019 38.312 38.460 -0.215 0.000 1.108 370 Y HN -0.022 nan 8.280 nan 0.000 0.521 371 E N 0.161 120.335 120.200 -0.043 0.000 2.312 371 E HA 0.063 4.413 4.350 -0.001 0.000 0.259 371 E C 0.668 177.237 176.600 -0.051 0.000 1.122 371 E CA -0.387 55.991 56.400 -0.037 0.000 0.922 371 E CB 0.692 30.366 29.700 -0.044 0.000 1.109 371 E HN 0.279 nan 8.360 nan 0.000 0.442 372 Q N 0.147 119.923 119.800 -0.039 0.000 2.129 372 Q HA -0.283 4.056 4.340 -0.001 0.000 0.218 372 Q C -0.893 175.076 176.000 -0.051 0.000 1.040 372 Q CA 2.373 58.152 55.803 -0.041 0.000 0.913 372 Q CB -1.539 27.180 28.738 -0.032 0.000 1.030 372 Q HN 0.443 nan 8.270 nan 0.000 0.419 373 P HA -0.190 nan 4.420 nan 0.000 0.204 373 P C 0.903 178.156 177.300 -0.079 0.000 1.012 373 P CA 1.279 64.342 63.100 -0.063 0.000 0.835 373 P CB -0.334 31.328 31.700 -0.063 0.000 0.603 374 R N 0.016 120.456 120.500 -0.100 0.000 2.133 374 R HA -0.224 4.115 4.340 -0.001 0.000 0.245 374 R C 0.736 176.953 176.300 -0.138 0.000 1.137 374 R CA 1.500 57.525 56.100 -0.125 0.000 0.947 374 R CB -1.769 28.437 30.300 -0.157 0.000 0.865 374 R HN 0.347 nan 8.270 nan 0.000 0.437 375 Q N 0.577 120.288 119.800 -0.147 0.000 2.423 375 Q HA -0.207 4.133 4.340 -0.001 0.000 0.332 375 Q C 0.177 176.086 176.000 -0.152 0.000 1.355 375 Q CA 0.849 56.575 55.803 -0.127 0.000 0.947 375 Q CB -0.733 27.949 28.738 -0.093 0.000 1.189 375 Q HN 0.579 nan 8.270 nan 0.000 0.418 376 E N 0.239 120.302 120.200 -0.229 0.000 2.333 376 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 376 E C 1.456 178.014 176.600 -0.071 0.000 1.007 376 E CA 1.194 57.497 56.400 -0.161 0.000 0.845 376 E CB 0.102 29.714 29.700 -0.148 0.000 0.766 376 E HN 0.614 nan 8.360 nan 0.000 0.507 377 D N 0.669 120.945 120.400 -0.207 0.000 2.123 377 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 377 D C 1.900 178.063 176.300 -0.228 0.000 0.976 377 D CA 0.822 54.474 54.000 -0.580 0.000 0.831 377 D CB -0.535 39.393 40.800 -1.453 0.000 0.974 377 D HN 0.245 nan 8.370 nan 0.000 0.469 378 L N -0.270 120.839 121.223 -0.190 0.000 2.313 378 L HA 0.081 4.420 4.340 -0.001 0.000 0.214 378 L C 2.493 179.298 176.870 -0.109 0.000 1.119 378 L CA 0.378 55.138 54.840 -0.134 0.000 0.809 378 L CB -0.210 41.776 42.059 -0.122 0.000 0.933 378 L HN -0.009 nan 8.230 nan 0.000 0.449 379 L N -0.748 120.416 121.223 -0.098 0.000 2.375 379 L HA 0.026 4.366 4.340 -0.001 0.000 0.215 379 L C 0.565 177.388 176.870 -0.078 0.000 1.108 379 L CA 0.455 55.241 54.840 -0.090 0.000 0.830 379 L CB -0.127 41.872 42.059 -0.100 0.000 0.959 379 L HN 0.285 nan 8.230 nan 0.000 0.457 380 N N 1.020 119.696 118.700 -0.041 0.000 3.040 380 N HA 0.100 4.840 4.740 -0.001 0.000 0.305 380 N C 0.975 176.531 175.510 0.077 0.000 1.611 380 N CA -0.104 52.958 53.050 0.020 0.000 1.049 380 N CB 0.734 39.216 38.487 -0.008 0.000 1.342 380 N HN 0.355 nan 8.380 nan 0.000 0.497 381 R N -0.827 119.592 120.500 -0.134 0.000 2.241 381 R HA -0.060 4.280 4.340 -0.001 0.000 0.224 381 R C 0.471 176.462 176.300 -0.516 0.000 1.101 381 R CA 0.999 56.869 56.100 -0.384 0.000 0.995 381 R CB -0.164 29.736 30.300 -0.666 0.000 0.870 381 R HN 0.367 nan 8.270 nan 0.000 0.463 382 W N 0.696 122.083 121.300 0.146 0.000 2.998 382 W HA 0.157 4.817 4.660 -0.001 0.000 0.336 382 W C 1.320 177.962 176.519 0.205 0.000 1.112 382 W CA 0.287 57.726 57.345 0.156 0.000 1.682 382 W CB 0.838 30.423 29.460 0.208 0.000 1.065 382 W HN 0.163 nan 8.180 nan 0.000 0.570 383 T N -5.113 109.682 114.554 0.402 0.000 2.955 383 T HA 0.018 4.367 4.350 -0.001 0.000 0.251 383 T C 0.052 175.045 174.700 0.488 0.000 1.002 383 T CA -0.247 62.111 62.100 0.431 0.000 0.970 383 T CB -0.320 68.799 68.868 0.418 0.000 1.091 383 T HN 0.009 nan 8.240 nan 0.000 0.495 384 W N 4.189 125.701 121.300 0.353 0.000 2.422 384 W HA 0.553 5.212 4.660 -0.001 0.000 0.349 384 W C -0.101 176.457 176.519 0.064 0.000 1.062 384 W CA -1.825 55.652 57.345 0.220 0.000 1.497 384 W CB 0.167 29.799 29.460 0.286 0.000 1.407 384 W HN 0.357 nan 8.180 nan 0.000 0.393 385 I N 5.167 125.552 120.570 -0.309 0.000 2.979 385 I HA 0.355 4.524 4.170 -0.001 0.000 0.337 385 I C -2.061 173.813 176.117 -0.405 0.000 1.453 385 I CA -1.980 59.149 61.300 -0.285 0.000 0.891 385 I CB 0.769 38.722 38.000 -0.079 0.000 1.887 385 I HN 0.039 nan 8.210 nan 0.000 0.546 386 P HA -0.025 nan 4.420 nan 0.000 0.220 386 P C 0.826 177.804 177.300 -0.536 0.000 1.148 386 P CA 1.419 64.079 63.100 -0.733 0.000 0.803 386 P CB 0.003 31.043 31.700 -1.100 0.000 0.782 387 F N -1.301 118.500 119.950 -0.249 0.000 2.639 387 F HA 0.435 4.961 4.527 -0.001 0.000 0.302 387 F C 1.671 177.464 175.800 -0.013 0.000 1.097 387 F CA 0.367 58.318 58.000 -0.081 0.000 1.294 387 F CB -0.391 38.587 39.000 -0.038 0.000 1.027 387 F HN -0.047 nan 8.300 nan 0.000 0.550 388 G N 0.941 109.806 108.800 0.109 0.000 2.642 388 G HA2 0.241 4.200 3.960 -0.001 0.000 0.231 388 G HA3 0.241 4.200 3.960 -0.001 0.000 0.231 388 G C -0.596 174.214 174.900 -0.151 0.000 1.338 388 G CA -0.408 44.766 45.100 0.123 0.000 0.883 388 G HN 0.949 nan 8.290 nan 0.000 0.570 389 A N -2.313 120.340 122.820 -0.279 0.000 2.566 389 A HA 1.125 5.444 4.320 -0.001 0.000 0.290 389 A C 1.311 178.993 177.584 0.163 0.000 1.071 389 A CA 1.309 53.204 52.037 -0.237 0.000 0.658 389 A CB 0.603 19.276 19.000 -0.546 0.000 1.285 389 A HN 3.198 nan 8.150 nan 0.000 0.427 390 G N 0.373 109.338 108.800 0.276 0.000 2.582 390 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.288 390 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.288 390 G C 0.948 175.949 174.900 0.169 0.000 1.247 390 G CA 1.704 47.006 45.100 0.337 0.000 0.972 390 G HN 1.923 nan 8.290 nan 0.000 0.557 391 R N -0.405 120.138 120.500 0.072 0.000 2.134 391 R HA -0.141 4.198 4.340 -0.001 0.000 0.248 391 R C 2.135 178.313 176.300 -0.204 0.000 1.143 391 R CA 2.812 58.828 56.100 -0.140 0.000 0.957 391 R CB -0.688 29.416 30.300 -0.328 0.000 0.867 391 R HN 0.722 nan 8.270 nan 0.000 0.441 392 H N -0.490 118.671 119.070 0.153 0.000 2.507 392 H HA 0.173 4.729 4.556 -0.001 0.000 0.294 392 H C -0.085 175.355 175.328 0.187 0.000 1.064 392 H CA -0.347 55.797 56.048 0.160 0.000 1.138 392 H CB -0.217 29.650 29.762 0.175 0.000 1.515 392 H HN -0.024 nan 8.280 nan 0.000 0.547 393 R N 1.192 121.828 120.500 0.227 0.000 2.566 393 R HA -0.089 4.250 4.340 -0.001 0.000 0.273 393 R C -0.182 176.208 176.300 0.151 0.000 0.981 393 R CA -0.004 56.197 56.100 0.169 0.000 1.091 393 R CB -0.324 30.031 30.300 0.091 0.000 0.924 393 R HN 0.311 nan 8.270 nan 0.000 0.411 394 C N 6.731 126.127 119.300 0.160 0.000 2.531 394 C HA 0.064 4.523 4.460 -0.001 0.000 0.401 394 C C 2.057 177.061 174.990 0.023 0.000 1.473 394 C CA 0.037 59.133 59.018 0.131 0.000 1.472 394 C CB -1.623 26.249 27.740 0.219 0.000 2.429 394 C HN 0.725 nan 8.230 nan 0.000 0.620 395 V N 4.494 124.434 119.914 0.043 0.000 3.217 395 V HA 0.192 4.311 4.120 -0.001 0.000 0.264 395 V C 1.764 177.850 176.094 -0.012 0.000 1.135 395 V CA 1.889 64.194 62.300 0.008 0.000 1.142 395 V CB -0.877 30.962 31.823 0.025 0.000 0.754 395 V HN 0.953 nan 8.190 nan 0.000 0.484 396 G N -0.885 107.915 108.800 -0.002 0.000 3.088 396 G HA2 0.347 4.306 3.960 -0.001 0.000 0.217 396 G HA3 0.347 4.306 3.960 -0.001 0.000 0.217 396 G C 1.444 176.344 174.900 -0.000 0.000 1.159 396 G CA 0.557 45.665 45.100 0.013 0.000 0.760 396 G HN 0.708 nan 8.290 nan 0.000 0.550 397 A N 1.648 124.346 122.820 -0.203 0.000 1.884 397 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 397 A C 2.816 180.241 177.584 -0.264 0.000 1.197 397 A CA 2.534 54.218 52.037 -0.588 0.000 0.637 397 A CB -0.948 17.418 19.000 -1.055 0.000 0.827 397 A HN 0.845 nan 8.150 nan 0.000 0.450 398 A N -1.548 121.188 122.820 -0.141 0.000 1.917 398 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 398 A C 2.105 179.719 177.584 0.049 0.000 1.182 398 A CA 1.886 53.898 52.037 -0.041 0.000 0.633 398 A CB -0.737 18.253 19.000 -0.015 0.000 0.819 398 A HN 0.803 nan 8.150 nan 0.000 0.448 399 F N 0.759 120.686 119.950 -0.039 0.000 2.113 399 F HA 0.041 4.568 4.527 -0.001 0.000 0.297 399 F C 2.527 178.335 175.800 0.014 0.000 1.103 399 F CA 1.095 59.091 58.000 -0.006 0.000 1.248 399 F CB -0.510 38.478 39.000 -0.021 0.000 0.999 399 F HN 0.247 nan 8.300 nan 0.000 0.475 400 A N 0.833 123.847 122.820 0.324 0.000 1.917 400 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 400 A C 2.306 179.968 177.584 0.130 0.000 1.182 400 A CA 2.206 54.399 52.037 0.260 0.000 0.633 400 A CB -1.296 17.902 19.000 0.330 0.000 0.819 400 A HN 0.526 nan 8.150 nan 0.000 0.448 401 I N -0.915 119.718 120.570 0.105 0.000 2.353 401 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 401 I C 2.707 178.833 176.117 0.015 0.000 1.119 401 I CA 1.358 62.708 61.300 0.082 0.000 1.417 401 I CB -0.251 37.789 38.000 0.066 0.000 1.078 401 I HN 0.416 nan 8.210 nan 0.000 0.421 402 M N 0.754 120.319 119.600 -0.058 0.000 2.117 402 M HA -0.259 4.220 4.480 -0.001 0.000 0.262 402 M C 2.271 178.491 176.300 -0.133 0.000 1.065 402 M CA 1.904 57.141 55.300 -0.105 0.000 1.114 402 M CB -0.766 31.730 32.600 -0.174 0.000 1.361 402 M HN 0.293 nan 8.290 nan 0.000 0.408 403 Q N -0.015 119.645 119.800 -0.233 0.000 2.084 403 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 403 Q C 1.932 177.936 176.000 0.007 0.000 0.978 403 Q CA 1.631 57.325 55.803 -0.182 0.000 0.844 403 Q CB -0.042 28.579 28.738 -0.195 0.000 0.898 403 Q HN 0.495 nan 8.270 nan 0.000 0.426 404 I N 1.040 121.655 120.570 0.074 0.000 2.179 404 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 404 I C 2.121 178.393 176.117 0.257 0.000 1.088 404 I CA 1.541 62.964 61.300 0.206 0.000 1.357 404 I CB -0.870 37.219 38.000 0.149 0.000 1.051 404 I HN 0.275 nan 8.210 nan 0.000 0.409 405 K N 0.821 121.311 120.400 0.150 0.000 2.032 405 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 405 K C 2.228 178.941 176.600 0.188 0.000 1.048 405 K CA 1.670 58.057 56.287 0.168 0.000 0.927 405 K CB -0.230 32.339 32.500 0.114 0.000 0.712 405 K HN 0.290 nan 8.250 nan 0.000 0.441 406 A N 1.599 124.491 122.820 0.120 0.000 1.858 406 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 406 A C 2.173 179.805 177.584 0.079 0.000 1.190 406 A CA 1.397 53.494 52.037 0.099 0.000 0.617 406 A CB -0.662 18.357 19.000 0.031 0.000 0.827 406 A HN 0.175 nan 8.150 nan 0.000 0.443 407 I N -1.856 118.750 120.570 0.059 0.000 2.163 407 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 407 I C 2.211 178.261 176.117 -0.111 0.000 1.085 407 I CA 1.546 62.824 61.300 -0.037 0.000 1.347 407 I CB -0.392 37.566 38.000 -0.070 0.000 1.044 407 I HN 0.312 nan 8.210 nan 0.000 0.408 408 F N 0.372 120.373 119.950 0.085 0.000 2.407 408 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 408 F C 2.664 178.512 175.800 0.080 0.000 1.097 408 F CA 0.812 58.864 58.000 0.087 0.000 1.422 408 F CB -0.460 38.577 39.000 0.061 0.000 1.067 408 F HN -0.064 nan 8.300 nan 0.000 0.539 409 S N -0.410 115.399 115.700 0.183 0.000 2.402 409 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 409 S C 2.181 176.723 174.600 -0.097 0.000 1.021 409 S CA 1.021 59.244 58.200 0.038 0.000 0.974 409 S CB -0.229 63.021 63.200 0.083 0.000 0.800 409 S HN 0.137 nan 8.310 nan 0.000 0.484 410 V N 1.538 121.431 119.914 -0.034 0.000 2.374 410 V HA 0.016 4.135 4.120 -0.001 0.000 0.241 410 V C 2.132 178.242 176.094 0.027 0.000 1.034 410 V CA 1.057 63.329 62.300 -0.047 0.000 1.037 410 V CB -0.625 31.167 31.823 -0.051 0.000 0.682 410 V HN 0.374 nan 8.190 nan 0.000 0.463 411 L N -0.192 121.060 121.223 0.048 0.000 1.989 411 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 411 L C 2.371 179.493 176.870 0.421 0.000 1.071 411 L CA 1.705 56.666 54.840 0.202 0.000 0.749 411 L CB -0.585 41.501 42.059 0.044 0.000 0.890 411 L HN 0.300 nan 8.230 nan 0.000 0.431 412 L N -0.862 120.591 121.223 0.383 0.000 2.362 412 L HA -0.121 4.218 4.340 -0.001 0.000 0.219 412 L C 2.478 179.519 176.870 0.284 0.000 1.134 412 L CA 0.756 55.872 54.840 0.459 0.000 0.807 412 L CB -0.447 41.890 42.059 0.464 0.000 0.927 412 L HN 0.251 nan 8.230 nan 0.000 0.447 413 R N -0.605 119.987 120.500 0.154 0.000 2.254 413 R HA 0.008 4.347 4.340 -0.001 0.000 0.195 413 R C 1.678 177.988 176.300 0.015 0.000 0.957 413 R CA 0.294 56.424 56.100 0.050 0.000 1.024 413 R CB 0.378 30.643 30.300 -0.059 0.000 0.952 413 R HN 0.327 nan 8.270 nan 0.000 0.484 414 E N -0.754 119.478 120.200 0.053 0.000 2.244 414 E HA 0.072 4.421 4.350 -0.001 0.000 0.196 414 E C -0.137 176.311 176.600 -0.253 0.000 0.939 414 E CA 0.793 57.153 56.400 -0.065 0.000 0.884 414 E CB 0.397 30.131 29.700 0.056 0.000 0.850 414 E HN 0.103 nan 8.360 nan 0.000 0.481 415 Y N 0.531 120.841 120.300 0.016 0.000 2.602 415 Y HA 0.360 4.909 4.550 -0.000 0.000 0.342 415 Y C 0.097 175.890 175.900 -0.178 0.000 1.029 415 Y CA -0.963 57.065 58.100 -0.121 0.000 1.080 415 Y CB 1.534 39.837 38.460 -0.262 0.000 1.284 415 Y HN -0.268 nan 8.280 nan 0.000 0.485 416 E N 1.056 121.187 120.200 -0.116 0.000 2.207 416 E HA 0.555 4.904 4.350 -0.001 0.000 0.270 416 E C -1.759 174.689 176.600 -0.253 0.000 0.927 416 E CA -0.706 55.685 56.400 -0.015 0.000 0.799 416 E CB 1.727 31.427 29.700 0.001 0.000 1.172 416 E HN 0.303 nan 8.360 nan 0.000 0.404 417 F N 0.831 121.003 119.950 0.370 0.000 2.551 417 F HA 0.411 4.938 4.527 -0.001 0.000 0.316 417 F C 0.162 176.093 175.800 0.218 0.000 1.089 417 F CA -0.722 57.434 58.000 0.259 0.000 0.915 417 F CB 1.925 41.050 39.000 0.207 0.000 1.186 417 F HN 0.271 nan 8.300 nan 0.000 0.456 418 E N 2.217 122.577 120.200 0.266 0.000 2.317 418 E HA 0.482 4.832 4.350 -0.001 0.000 0.270 418 E C -1.081 175.593 176.600 0.123 0.000 0.885 418 E CA -1.035 55.462 56.400 0.163 0.000 0.760 418 E CB 2.547 32.297 29.700 0.084 0.000 1.227 418 E HN 0.530 nan 8.360 nan 0.000 0.434 419 M N 1.453 121.110 119.600 0.096 0.000 2.228 419 M HA 0.177 4.656 4.480 -0.001 0.000 0.351 419 M C 0.540 176.913 176.300 0.122 0.000 1.233 419 M CA 0.313 55.691 55.300 0.131 0.000 1.129 419 M CB 0.787 33.465 32.600 0.131 0.000 1.604 419 M HN 0.660 nan 8.290 nan 0.000 0.457 420 A N 3.224 126.125 122.820 0.134 0.000 2.387 420 A HA 0.177 4.496 4.320 -0.001 0.000 0.234 420 A C 0.128 177.719 177.584 0.013 0.000 1.253 420 A CA -0.050 52.011 52.037 0.041 0.000 0.894 420 A CB 0.085 19.081 19.000 -0.005 0.000 0.963 420 A HN 0.842 nan 8.150 nan 0.000 0.508 421 Q N -1.437 118.390 119.800 0.045 0.000 2.534 421 Q HA 0.518 4.858 4.340 -0.001 0.000 0.290 421 Q C -3.189 172.828 176.000 0.027 0.000 0.991 421 Q CA -2.417 53.357 55.803 -0.049 0.000 0.783 421 Q CB 0.618 29.222 28.738 -0.223 0.000 1.470 421 Q HN -0.067 nan 8.270 nan 0.000 0.406 422 P HA -0.025 nan 4.420 nan 0.000 0.263 422 P C -2.084 175.300 177.300 0.141 0.000 1.168 422 P CA -0.453 62.673 63.100 0.043 0.000 0.759 422 P CB 0.075 31.777 31.700 0.004 0.000 0.782 423 P HA -0.194 nan 4.420 nan 0.000 0.217 423 P C 0.703 178.155 177.300 0.253 0.000 1.148 423 P CA 1.520 64.748 63.100 0.213 0.000 0.828 423 P CB 0.044 31.784 31.700 0.068 0.000 0.783 424 E N -1.228 119.066 120.200 0.157 0.000 2.442 424 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 424 E C 1.850 178.519 176.600 0.115 0.000 1.030 424 E CA 0.662 57.145 56.400 0.138 0.000 0.869 424 E CB -0.750 29.000 29.700 0.083 0.000 0.857 424 E HN 0.306 nan 8.360 nan 0.000 0.505 425 S N -0.440 115.288 115.700 0.048 0.000 2.481 425 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 425 S C 0.347 174.859 174.600 -0.146 0.000 0.996 425 S CA -0.019 58.124 58.200 -0.094 0.000 0.942 425 S CB -0.414 62.648 63.200 -0.230 0.000 0.768 425 S HN 0.130 nan 8.310 nan 0.000 0.520 426 Y N 3.719 124.009 120.300 -0.015 0.000 2.402 426 Y HA 0.532 5.081 4.550 -0.001 0.000 0.333 426 Y C 0.883 176.825 175.900 0.070 0.000 1.076 426 Y CA -0.612 57.435 58.100 -0.087 0.000 1.299 426 Y CB 0.560 38.878 38.460 -0.237 0.000 1.197 426 Y HN 0.385 nan 8.280 nan 0.000 0.517 427 R N 1.165 121.770 120.500 0.175 0.000 2.752 427 R HA 0.514 4.853 4.340 -0.001 0.000 0.271 427 R C -1.729 174.737 176.300 0.275 0.000 1.026 427 R CA -1.083 55.223 56.100 0.343 0.000 0.901 427 R CB 1.272 31.689 30.300 0.195 0.000 1.243 427 R HN 0.586 nan 8.270 nan 0.000 0.463 428 N N -0.268 118.596 118.700 0.273 0.000 2.489 428 N HA 0.117 4.856 4.740 -0.001 0.000 0.284 428 N C -1.456 173.931 175.510 -0.206 0.000 1.158 428 N CA -0.641 52.413 53.050 0.007 0.000 0.965 428 N CB 1.065 39.405 38.487 -0.244 0.000 1.195 428 N HN 0.478 nan 8.380 nan 0.000 0.506 429 D N 0.462 120.740 120.400 -0.203 0.000 2.412 429 D HA 0.152 4.791 4.640 -0.001 0.000 0.224 429 D C -0.636 175.538 176.300 -0.210 0.000 1.093 429 D CA -0.182 53.739 54.000 -0.132 0.000 0.850 429 D CB 0.319 41.099 40.800 -0.033 0.000 1.046 429 D HN 0.580 nan 8.370 nan 0.000 0.507 430 H N 0.910 119.983 119.070 0.005 0.000 2.507 430 H HA 0.090 4.645 4.556 -0.001 0.000 0.294 430 H C 1.751 177.045 175.328 -0.057 0.000 1.064 430 H CA 0.153 56.178 56.048 -0.038 0.000 1.138 430 H CB 0.607 30.312 29.762 -0.096 0.000 1.515 430 H HN 0.305 nan 8.280 nan 0.000 0.547 431 S N -0.162 115.565 115.700 0.045 0.000 2.515 431 S HA 0.013 4.482 4.470 -0.001 0.000 0.231 431 S C 0.807 175.424 174.600 0.029 0.000 0.987 431 S CA 0.204 58.421 58.200 0.028 0.000 0.936 431 S CB 0.240 63.448 63.200 0.014 0.000 0.766 431 S HN 0.055 nan 8.310 nan 0.000 0.528 432 K N 0.262 120.672 120.400 0.018 0.000 2.340 432 K HA 0.445 4.764 4.320 -0.001 0.000 0.244 432 K C 0.599 177.176 176.600 -0.039 0.000 0.973 432 K CA -0.936 55.343 56.287 -0.013 0.000 0.828 432 K CB 1.036 33.512 32.500 -0.040 0.000 1.226 432 K HN 0.012 nan 8.250 nan 0.000 0.437 433 M N 0.309 119.804 119.600 -0.175 0.000 2.358 433 M HA -0.036 4.443 4.480 -0.001 0.000 0.264 433 M C 0.619 176.780 176.300 -0.231 0.000 1.064 433 M CA 1.021 56.120 55.300 -0.335 0.000 1.093 433 M CB -0.400 31.450 32.600 -1.249 0.000 1.401 433 M HN 0.145 nan 8.290 nan 0.000 0.440 434 V N 1.846 121.644 119.914 -0.193 0.000 2.320 434 V HA 0.158 4.277 4.120 -0.001 0.000 0.265 434 V C 0.238 176.306 176.094 -0.045 0.000 1.048 434 V CA -0.840 61.376 62.300 -0.141 0.000 0.865 434 V CB 0.858 32.570 31.823 -0.185 0.000 1.043 434 V HN -0.094 nan 8.190 nan 0.000 0.474 435 V N 6.072 126.038 119.914 0.086 0.000 2.673 435 V HA 0.164 4.283 4.120 -0.001 0.000 0.303 435 V C 0.278 176.457 176.094 0.141 0.000 1.046 435 V CA 0.088 62.456 62.300 0.113 0.000 1.126 435 V CB 0.728 32.655 31.823 0.174 0.000 0.934 435 V HN 0.810 nan 8.190 nan 0.000 0.487 436 Q N 2.619 122.465 119.800 0.077 0.000 2.423 436 Q HA 0.497 4.836 4.340 -0.001 0.000 0.278 436 Q C -0.851 175.198 176.000 0.082 0.000 1.097 436 Q CA -1.136 54.737 55.803 0.118 0.000 0.809 436 Q CB 2.946 31.769 28.738 0.141 0.000 1.391 436 Q HN 0.619 nan 8.270 nan 0.000 0.428 437 L N 1.350 122.623 121.223 0.085 0.000 2.426 437 L HA 0.423 4.763 4.340 -0.001 0.000 0.271 437 L C -0.434 176.441 176.870 0.008 0.000 1.169 437 L CA 0.322 55.174 54.840 0.021 0.000 0.836 437 L CB 0.667 42.663 42.059 -0.104 0.000 1.112 437 L HN 0.760 nan 8.230 nan 0.000 0.465 438 A N 4.816 127.630 122.820 -0.010 0.000 2.286 438 A HA 0.575 4.894 4.320 -0.001 0.000 0.286 438 A C -0.406 177.153 177.584 -0.041 0.000 1.097 438 A CA -0.410 51.619 52.037 -0.013 0.000 0.821 438 A CB 0.391 19.385 19.000 -0.011 0.000 1.076 438 A HN 0.815 nan 8.150 nan 0.000 0.490 439 Q N 0.727 120.505 119.800 -0.036 0.000 2.348 439 Q HA 0.512 4.851 4.340 -0.001 0.000 0.271 439 Q C -2.263 173.694 176.000 -0.071 0.000 1.067 439 Q CA -1.773 53.995 55.803 -0.057 0.000 0.839 439 Q CB 1.377 30.093 28.738 -0.036 0.000 1.354 439 Q HN 0.722 nan 8.270 nan 0.000 0.447 440 P HA 0.267 nan 4.420 nan 0.000 0.274 440 P C -1.410 175.781 177.300 -0.182 0.000 1.237 440 P CA -0.366 62.663 63.100 -0.118 0.000 0.793 440 P CB 0.858 32.485 31.700 -0.121 0.000 0.977 441 A N 1.313 124.056 122.820 -0.129 0.000 3.410 441 A HA 0.405 4.724 4.320 -0.001 0.000 0.276 441 A C -0.063 177.547 177.584 0.044 0.000 0.995 441 A CA -0.587 51.404 52.037 -0.078 0.000 0.934 441 A CB -0.543 18.463 19.000 0.010 0.000 1.191 441 A HN 0.560 nan 8.150 nan 0.000 0.511 442 C N 0.738 120.020 119.300 -0.029 0.000 2.527 442 C HA 0.633 5.092 4.460 -0.001 0.000 0.396 442 C C 0.518 175.571 174.990 0.105 0.000 1.289 442 C CA -0.268 58.757 59.018 0.010 0.000 2.047 442 C CB 0.202 27.910 27.740 -0.053 0.000 2.568 442 C HN 0.528 nan 8.230 nan 0.000 0.573 443 V N 4.106 124.052 119.914 0.054 0.000 2.760 443 V HA 0.507 4.626 4.120 -0.001 0.000 0.309 443 V C -0.188 175.900 176.094 -0.011 0.000 1.077 443 V CA -0.743 61.603 62.300 0.077 0.000 0.910 443 V CB 1.803 33.695 31.823 0.114 0.000 1.008 443 V HN 0.847 nan 8.190 nan 0.000 0.424 444 R N 2.640 123.128 120.500 -0.020 0.000 2.536 444 R HA 0.707 5.046 4.340 -0.001 0.000 0.279 444 R C -1.308 174.914 176.300 -0.130 0.000 1.001 444 R CA -0.526 55.469 56.100 -0.175 0.000 1.027 444 R CB 1.530 31.740 30.300 -0.149 0.000 1.096 444 R HN 0.797 nan 8.270 nan 0.000 0.502 445 Y N -2.601 117.545 120.300 -0.256 0.000 2.581 445 Y HA 0.846 5.395 4.550 -0.001 0.000 0.345 445 Y C -0.670 175.139 175.900 -0.151 0.000 1.036 445 Y CA -1.270 56.618 58.100 -0.353 0.000 1.042 445 Y CB 1.157 39.218 38.460 -0.665 0.000 1.289 445 Y HN 0.657 nan 8.280 nan 0.000 0.471 446 R N 1.753 122.386 120.500 0.222 0.000 2.535 446 R HA 0.582 4.922 4.340 -0.001 0.000 0.274 446 R C -1.001 175.381 176.300 0.136 0.000 1.090 446 R CA -1.107 55.107 56.100 0.189 0.000 0.930 446 R CB 1.189 31.496 30.300 0.011 0.000 1.223 446 R HN 0.951 nan 8.270 nan 0.000 0.441 447 R N 1.448 121.933 120.500 -0.025 0.000 2.697 447 R HA 0.102 4.441 4.340 -0.001 0.000 0.265 447 R C -0.078 176.082 176.300 -0.232 0.000 1.009 447 R CA 0.214 56.045 56.100 -0.448 0.000 1.099 447 R CB 0.428 30.498 30.300 -0.383 0.000 0.965 447 R HN 0.590 nan 8.270 nan 0.000 0.428 448 R N 0.880 121.230 120.500 -0.250 0.000 2.441 448 R HA 0.120 4.460 4.340 -0.001 0.000 0.284 448 R C 0.253 176.487 176.300 -0.111 0.000 1.070 448 R CA -0.222 55.800 56.100 -0.129 0.000 1.047 448 R CB 1.040 31.286 30.300 -0.090 0.000 1.016 448 R HN 0.559 nan 8.270 nan 0.000 0.477 449 T N 0.000 114.510 114.554 -0.073 0.000 3.816 449 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 449 T CA 0.000 62.066 62.100 -0.058 0.000 1.349 449 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658