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 1qj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFCQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 T N -2.078 112.472 114.554 -0.006 0.000 2.788 2 T HA 0.334 4.680 4.350 -0.007 0.000 0.280 2 T C 1.334 176.040 174.700 0.009 0.000 0.984 2 T CA 0.241 62.341 62.100 -0.001 0.000 0.972 2 T CB 0.939 69.806 68.868 -0.003 0.000 1.039 2 T HN 0.811 nan 8.240 nan 0.000 0.530 3 T N -1.751 112.809 114.554 0.010 0.000 2.788 3 T HA -0.153 4.193 4.350 -0.007 0.000 0.268 3 T C 1.560 176.279 174.700 0.032 0.000 1.044 3 T CA 1.589 63.698 62.100 0.014 0.000 1.139 3 T CB -0.790 68.084 68.868 0.011 0.000 0.867 3 T HN 0.762 nan 8.240 nan 0.000 0.454 4 D N 1.550 121.971 120.400 0.036 0.000 2.178 4 D HA -0.116 4.520 4.640 -0.007 0.000 0.202 4 D C 1.749 178.107 176.300 0.097 0.000 0.974 4 D CA 0.976 55.013 54.000 0.061 0.000 0.841 4 D CB -0.391 40.434 40.800 0.043 0.000 0.953 4 D HN 0.260 nan 8.370 nan 0.000 0.478 5 D N -0.163 120.276 120.400 0.064 0.000 2.117 5 D HA -0.112 4.524 4.640 -0.007 0.000 0.197 5 D C 2.230 178.613 176.300 0.139 0.000 0.987 5 D CA 0.655 54.704 54.000 0.081 0.000 0.829 5 D CB -0.228 40.587 40.800 0.026 0.000 0.961 5 D HN 0.335 nan 8.370 nan 0.000 0.460 6 L N 0.534 121.807 121.223 0.084 0.000 2.141 6 L HA -0.095 4.241 4.340 -0.007 0.000 0.209 6 L C 2.503 179.420 176.870 0.078 0.000 1.094 6 L CA 0.930 55.808 54.840 0.064 0.000 0.763 6 L CB -0.401 41.665 42.059 0.012 0.000 0.908 6 L HN -0.032 nan 8.230 nan 0.000 0.437 7 A N -0.129 122.748 122.820 0.094 0.000 1.930 7 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 7 A C 2.158 179.826 177.584 0.140 0.000 1.175 7 A CA 1.159 53.248 52.037 0.086 0.000 0.627 7 A CB -0.682 18.366 19.000 0.080 0.000 0.815 7 A HN 0.386 nan 8.150 nan 0.000 0.443 8 F N 1.224 121.230 119.950 0.093 0.000 2.102 8 F HA -0.185 4.338 4.527 -0.007 0.000 0.298 8 F C 1.898 177.807 175.800 0.182 0.000 1.105 8 F CA 2.173 60.286 58.000 0.187 0.000 1.239 8 F CB -0.426 38.637 39.000 0.105 0.000 0.991 8 F HN 0.415 nan 8.300 nan 0.000 0.474 9 D N -0.414 120.158 120.400 0.286 0.000 2.104 9 D HA -0.311 4.325 4.640 -0.007 0.000 0.194 9 D C 2.250 178.581 176.300 0.053 0.000 0.994 9 D CA 1.814 55.927 54.000 0.189 0.000 0.830 9 D CB -0.393 40.536 40.800 0.215 0.000 0.959 9 D HN 0.530 nan 8.370 nan 0.000 0.452 10 Q N -0.428 119.376 119.800 0.008 0.000 2.061 10 Q HA -0.180 4.155 4.340 -0.007 0.000 0.204 10 Q C 2.091 178.020 176.000 -0.118 0.000 0.984 10 Q CA 1.348 57.123 55.803 -0.047 0.000 0.846 10 Q CB 0.092 28.800 28.738 -0.050 0.000 0.902 10 Q HN 0.244 nan 8.270 nan 0.000 0.421 11 R N -1.620 118.745 120.500 -0.224 0.000 2.254 11 R HA 0.047 4.383 4.340 -0.007 0.000 0.195 11 R C 1.173 177.052 176.300 -0.701 0.000 0.957 11 R CA 0.506 56.346 56.100 -0.432 0.000 1.024 11 R CB 0.425 30.412 30.300 -0.522 0.000 0.952 11 R HN 0.442 nan 8.270 nan 0.000 0.484 12 H N -1.093 117.736 119.070 -0.400 0.000 3.255 12 H HA 0.287 4.838 4.556 -0.007 0.000 0.256 12 H C 0.299 175.470 175.328 -0.262 0.000 1.049 12 H CA 0.079 55.847 56.048 -0.466 0.000 1.202 12 H CB 1.345 30.449 29.762 -1.097 0.000 1.497 12 H HN -0.048 nan 8.280 nan 0.000 0.503 13 I N 2.533 123.062 120.570 -0.068 0.000 2.339 13 I HA 0.135 4.301 4.170 -0.007 0.000 0.290 13 I C -0.524 175.629 176.117 0.059 0.000 0.994 13 I CA -0.807 60.503 61.300 0.017 0.000 1.191 13 I CB 1.851 39.897 38.000 0.076 0.000 1.343 13 I HN -0.211 nan 8.210 nan 0.000 0.458 14 L N 6.854 128.080 121.223 0.004 0.000 2.417 14 L HA 0.318 4.654 4.340 -0.007 0.000 0.268 14 L C 0.326 177.185 176.870 -0.019 0.000 1.158 14 L CA 0.357 55.219 54.840 0.038 0.000 0.819 14 L CB 0.127 42.188 42.059 0.002 0.000 1.112 14 L HN 0.484 nan 8.230 nan 0.000 0.458 15 H N 0.846 119.944 119.070 0.047 0.000 2.855 15 H HA 0.410 4.962 4.556 -0.007 0.000 0.363 15 H C -2.131 173.259 175.328 0.104 0.000 1.185 15 H CA -1.846 54.258 56.048 0.093 0.000 1.174 15 H CB 1.461 31.291 29.762 0.113 0.000 1.857 15 H HN 0.368 nan 8.280 nan 0.000 0.565 16 P HA -0.051 nan 4.420 nan 0.000 0.261 16 P C -0.744 176.725 177.300 0.282 0.000 1.183 16 P CA 0.391 63.642 63.100 0.252 0.000 0.761 16 P CB -0.235 31.712 31.700 0.412 0.000 0.785 17 Y N -0.371 119.980 120.300 0.085 0.000 2.973 17 Y HA -0.242 4.304 4.550 -0.007 0.000 0.210 17 Y C 0.817 176.768 175.900 0.086 0.000 1.191 17 Y CA 1.241 59.380 58.100 0.064 0.000 0.991 17 Y CB -2.003 36.463 38.460 0.010 0.000 1.231 17 Y HN 0.343 nan 8.280 nan 0.000 0.504 18 T N -0.788 113.872 114.554 0.177 0.000 2.923 18 T HA 0.527 4.873 4.350 -0.007 0.000 0.311 18 T C -0.466 174.293 174.700 0.097 0.000 1.183 18 T CA -0.183 62.006 62.100 0.149 0.000 1.020 18 T CB 1.571 70.536 68.868 0.162 0.000 1.165 18 T HN 0.250 nan 8.240 nan 0.000 0.482 19 S N 3.171 118.916 115.700 0.075 0.000 2.564 19 S HA 0.263 4.729 4.470 -0.007 0.000 0.278 19 S C 1.252 175.870 174.600 0.029 0.000 1.333 19 S CA -0.548 57.680 58.200 0.047 0.000 1.048 19 S CB 0.330 63.552 63.200 0.037 0.000 0.900 19 S HN 0.671 nan 8.310 nan 0.000 0.505 20 M N 3.327 122.936 119.600 0.014 0.000 2.465 20 M HA 0.058 4.534 4.480 -0.007 0.000 0.249 20 M C 1.783 178.070 176.300 -0.023 0.000 1.130 20 M CA 0.731 56.026 55.300 -0.008 0.000 1.067 20 M CB -1.069 31.520 32.600 -0.019 0.000 1.394 20 M HN 0.906 nan 8.290 nan 0.000 0.483 21 T N -3.991 110.556 114.554 -0.011 0.000 3.015 21 T HA 0.173 4.519 4.350 -0.007 0.000 0.250 21 T C 0.890 175.583 174.700 -0.012 0.000 1.057 21 T CA 0.101 62.192 62.100 -0.016 0.000 1.066 21 T CB 0.116 68.979 68.868 -0.010 0.000 0.959 21 T HN 0.092 nan 8.240 nan 0.000 0.488 22 S N 3.217 118.916 115.700 -0.003 0.000 2.300 22 S HA 0.381 4.847 4.470 -0.007 0.000 0.172 22 S C -2.764 171.838 174.600 0.003 0.000 1.484 22 S CA -1.036 57.164 58.200 0.001 0.000 1.265 22 S CB 0.836 64.042 63.200 0.010 0.000 1.313 22 S HN 0.396 nan 8.310 nan 0.000 0.387 23 P HA 0.217 nan 4.420 nan 0.000 0.268 23 P C -0.612 176.678 177.300 -0.016 0.000 1.205 23 P CA -0.226 62.867 63.100 -0.013 0.000 0.771 23 P CB 0.790 32.470 31.700 -0.032 0.000 0.858 24 L N 3.667 124.882 121.223 -0.013 0.000 2.334 24 L HA 0.487 4.823 4.340 -0.007 0.000 0.270 24 L C -1.927 174.911 176.870 -0.053 0.000 1.018 24 L CA -2.516 52.318 54.840 -0.011 0.000 0.811 24 L CB 0.693 42.768 42.059 0.026 0.000 1.271 24 L HN 0.214 nan 8.230 nan 0.000 0.443 25 P HA 0.034 nan 4.420 nan 0.000 0.264 25 P C -1.062 176.097 177.300 -0.234 0.000 1.179 25 P CA -0.102 62.886 63.100 -0.186 0.000 0.763 25 P CB 0.463 32.035 31.700 -0.213 0.000 0.806 26 V N 0.692 120.398 119.914 -0.347 0.000 2.769 26 V HA 0.544 4.660 4.120 -0.007 0.000 0.312 26 V C -1.307 174.505 176.094 -0.469 0.000 1.061 26 V CA -0.986 61.144 62.300 -0.284 0.000 0.931 26 V CB 1.663 33.323 31.823 -0.271 0.000 1.010 26 V HN 0.285 nan 8.190 nan 0.000 0.433 27 Y N 3.971 124.247 120.300 -0.040 0.000 2.328 27 Y HA 0.650 5.196 4.550 -0.007 0.000 0.337 27 Y C -1.969 173.848 175.900 -0.138 0.000 1.008 27 Y CA -2.195 55.858 58.100 -0.077 0.000 1.129 27 Y CB 1.607 40.017 38.460 -0.083 0.000 1.185 27 Y HN 0.557 nan 8.280 nan 0.000 0.476 28 P HA 0.171 nan 4.420 nan 0.000 0.281 28 P C -0.857 176.401 177.300 -0.069 0.000 1.286 28 P CA -0.108 62.967 63.100 -0.041 0.000 0.772 28 P CB 1.179 32.862 31.700 -0.029 0.000 0.862 29 V N 4.618 124.463 119.914 -0.116 0.000 2.427 29 V HA 0.102 4.218 4.120 -0.007 0.000 0.286 29 V C 1.660 177.686 176.094 -0.113 0.000 1.034 29 V CA -0.261 61.945 62.300 -0.157 0.000 0.893 29 V CB 1.635 33.306 31.823 -0.252 0.000 0.982 29 V HN 0.484 nan 8.190 nan 0.000 0.452 30 V N 1.555 121.407 119.914 -0.103 0.000 3.085 30 V HA 0.354 4.470 4.120 -0.007 0.000 0.245 30 V C 0.654 176.699 176.094 -0.081 0.000 1.114 30 V CA 1.021 63.276 62.300 -0.076 0.000 1.108 30 V CB 0.246 32.034 31.823 -0.059 0.000 0.798 30 V HN 0.878 nan 8.190 nan 0.000 0.471 31 S N -0.900 114.737 115.700 -0.106 0.000 2.727 31 S HA 0.909 5.375 4.470 -0.007 0.000 0.278 31 S C -0.768 173.738 174.600 -0.157 0.000 1.186 31 S CA -0.191 57.948 58.200 -0.101 0.000 0.836 31 S CB 1.511 64.671 63.200 -0.066 0.000 1.186 31 S HN 1.836 nan 8.310 nan 0.000 0.499 32 A N 0.384 123.125 122.820 -0.131 0.000 2.589 32 A HA 0.839 5.155 4.320 -0.007 0.000 0.296 32 A C -1.442 176.124 177.584 -0.029 0.000 1.062 32 A CA -0.488 51.431 52.037 -0.197 0.000 0.686 32 A CB 1.430 20.141 19.000 -0.482 0.000 1.282 32 A HN 1.300 nan 8.150 nan 0.000 0.404 33 E N 1.062 121.266 120.200 0.007 0.000 2.363 33 E HA 0.567 4.913 4.350 -0.007 0.000 0.281 33 E C 0.427 177.090 176.600 0.105 0.000 0.953 33 E CA -0.538 55.907 56.400 0.075 0.000 0.778 33 E CB 1.080 30.793 29.700 0.021 0.000 1.220 33 E HN 2.330 nan 8.360 nan 0.000 0.431 34 G N 1.550 110.422 108.800 0.121 0.000 2.629 34 G HA2 -0.390 3.566 3.960 -0.007 0.000 0.313 34 G HA3 -0.390 3.566 3.960 -0.007 0.000 0.313 34 G C 0.530 175.544 174.900 0.190 0.000 1.217 34 G CA 0.419 45.586 45.100 0.111 0.000 0.994 34 G HN 0.813 nan 8.290 nan 0.000 0.549 35 C N 1.933 121.319 119.300 0.144 0.000 2.760 35 C HA 0.568 5.024 4.460 -0.007 0.000 0.293 35 C C 0.566 175.631 174.990 0.125 0.000 1.383 35 C CA -0.161 58.962 59.018 0.176 0.000 1.771 35 C CB -1.367 26.435 27.740 0.103 0.000 2.353 35 C HN 0.460 nan 8.230 nan 0.000 0.578 36 E N 0.434 120.671 120.200 0.061 0.000 2.238 36 E HA 0.560 4.906 4.350 -0.007 0.000 0.267 36 E C -0.983 175.496 176.600 -0.201 0.000 0.887 36 E CA -0.368 56.000 56.400 -0.053 0.000 0.769 36 E CB 1.702 31.377 29.700 -0.041 0.000 1.187 36 E HN 0.285 nan 8.360 nan 0.000 0.416 37 L N 3.280 124.351 121.223 -0.254 0.000 2.322 37 L HA 0.527 4.863 4.340 -0.007 0.000 0.279 37 L C -0.286 176.450 176.870 -0.223 0.000 1.036 37 L CA -0.750 53.880 54.840 -0.349 0.000 0.807 37 L CB 0.877 42.677 42.059 -0.432 0.000 1.226 37 L HN 0.410 nan 8.230 nan 0.000 0.433 38 I N 3.868 124.318 120.570 -0.201 0.000 2.355 38 I HA 0.311 4.477 4.170 -0.007 0.000 0.288 38 I C 0.091 176.131 176.117 -0.128 0.000 0.999 38 I CA -0.458 60.761 61.300 -0.134 0.000 1.163 38 I CB 1.463 39.403 38.000 -0.101 0.000 1.316 38 I HN 0.410 nan 8.210 nan 0.000 0.454 39 L N 4.059 125.221 121.223 -0.101 0.000 2.475 39 L HA 0.229 4.565 4.340 -0.007 0.000 0.253 39 L C 1.616 178.456 176.870 -0.050 0.000 1.198 39 L CA -0.108 54.688 54.840 -0.074 0.000 0.814 39 L CB 0.669 42.708 42.059 -0.033 0.000 1.134 39 L HN 0.602 nan 8.230 nan 0.000 0.478 40 S N 0.080 115.760 115.700 -0.035 0.000 2.442 40 S HA -0.140 4.326 4.470 -0.007 0.000 0.236 40 S C 1.084 175.674 174.600 -0.017 0.000 1.007 40 S CA 1.318 59.502 58.200 -0.027 0.000 0.965 40 S CB -0.352 62.836 63.200 -0.020 0.000 0.773 40 S HN 0.841 nan 8.310 nan 0.000 0.504 41 D N -0.097 120.298 120.400 -0.009 0.000 2.340 41 D HA 0.207 4.843 4.640 -0.007 0.000 0.220 41 D C 1.240 177.533 176.300 -0.012 0.000 1.039 41 D CA 0.740 54.737 54.000 -0.005 0.000 0.866 41 D CB -0.495 40.310 40.800 0.008 0.000 0.913 41 D HN 0.356 nan 8.370 nan 0.000 0.523 42 G N 0.337 109.124 108.800 -0.021 0.000 2.195 42 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.246 42 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.246 42 G C 0.316 175.198 174.900 -0.031 0.000 0.984 42 G CA -0.141 44.942 45.100 -0.027 0.000 0.633 42 G HN 0.443 nan 8.290 nan 0.000 0.525 43 R N 0.755 121.238 120.500 -0.029 0.000 2.537 43 R HA 0.404 4.740 4.340 -0.007 0.000 0.280 43 R C 0.477 176.747 176.300 -0.051 0.000 1.058 43 R CA 0.090 56.169 56.100 -0.034 0.000 1.057 43 R CB 0.360 30.644 30.300 -0.028 0.000 0.973 43 R HN 0.330 nan 8.270 nan 0.000 0.438 44 R N 3.288 123.757 120.500 -0.051 0.000 2.312 44 R HA 0.375 4.711 4.340 -0.007 0.000 0.311 44 R C -0.510 175.754 176.300 -0.060 0.000 1.004 44 R CA -0.514 55.549 56.100 -0.061 0.000 0.902 44 R CB 0.984 31.254 30.300 -0.049 0.000 1.073 44 R HN 0.335 nan 8.270 nan 0.000 0.457 45 L N 2.923 124.102 121.223 -0.073 0.000 2.341 45 L HA 0.431 4.767 4.340 -0.007 0.000 0.278 45 L C -0.207 176.639 176.870 -0.041 0.000 1.005 45 L CA -1.322 53.487 54.840 -0.051 0.000 0.818 45 L CB 2.010 44.052 42.059 -0.029 0.000 1.259 45 L HN 0.297 nan 8.230 nan 0.000 0.418 46 V N 1.473 121.370 119.914 -0.029 0.000 2.521 46 V HA -0.028 4.088 4.120 -0.007 0.000 0.286 46 V C 0.120 176.217 176.094 0.004 0.000 1.034 46 V CA 0.039 62.330 62.300 -0.015 0.000 1.045 46 V CB 1.077 32.885 31.823 -0.026 0.000 0.974 46 V HN 0.669 nan 8.190 nan 0.000 0.480 47 D N 4.179 124.602 120.400 0.038 0.000 2.325 47 D HA 0.315 4.951 4.640 -0.007 0.000 0.251 47 D C 1.016 177.335 176.300 0.031 0.000 1.196 47 D CA 0.323 54.373 54.000 0.083 0.000 0.866 47 D CB 1.545 42.448 40.800 0.171 0.000 1.101 47 D HN 0.577 nan 8.370 nan 0.000 0.476 48 G N 3.183 111.954 108.800 -0.048 0.000 2.939 48 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.210 48 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.210 48 G C 1.030 175.843 174.900 -0.144 0.000 1.160 48 G CA 0.063 45.083 45.100 -0.134 0.000 0.770 48 G HN 0.440 nan 8.290 nan 0.000 0.543 49 M N -0.094 119.454 119.600 -0.086 0.000 2.421 49 M HA 0.258 4.734 4.480 -0.007 0.000 0.258 49 M C 1.353 177.643 176.300 -0.016 0.000 1.122 49 M CA 0.065 55.302 55.300 -0.106 0.000 1.078 49 M CB -0.265 32.257 32.600 -0.130 0.000 1.380 49 M HN 0.094 nan 8.290 nan 0.000 0.499 50 S N 1.142 116.869 115.700 0.046 0.000 3.635 50 S HA -0.145 4.321 4.470 -0.007 0.000 0.328 50 S C 0.463 175.119 174.600 0.094 0.000 1.135 50 S CA 0.673 58.894 58.200 0.035 0.000 0.942 50 S CB -1.804 61.381 63.200 -0.025 0.000 0.930 50 S HN 0.560 nan 8.310 nan 0.000 0.512 51 S N -0.610 115.164 115.700 0.123 0.000 3.631 51 S HA -0.189 4.277 4.470 -0.007 0.000 0.366 51 S C 0.032 174.761 174.600 0.214 0.000 0.993 51 S CA 0.948 59.192 58.200 0.073 0.000 1.167 51 S CB -1.481 61.814 63.200 0.158 0.000 0.909 51 S HN 0.977 nan 8.310 nan 0.000 0.478 52 W N -1.442 119.958 121.300 0.168 0.000 4.347 52 W HA -0.235 4.420 4.660 -0.008 0.000 0.438 52 W C 0.526 177.252 176.519 0.346 0.000 1.766 52 W CA 0.727 58.195 57.345 0.205 0.000 0.722 52 W CB -2.642 27.001 29.460 0.305 0.000 2.908 52 W HN 0.865 nan 8.180 nan 0.000 0.893 53 W N -2.787 118.683 121.300 0.283 0.000 0.884 53 W HA -0.413 4.241 4.660 -0.010 0.000 0.220 53 W C 1.916 178.464 176.519 0.048 0.000 0.927 53 W CA 3.037 60.484 57.345 0.170 0.000 0.352 53 W CB -2.273 27.296 29.460 0.182 0.000 1.923 53 W HN 0.407 nan 8.180 nan 0.000 1.344 54 A N 0.420 123.415 122.820 0.291 0.000 1.898 54 A HA 0.355 4.671 4.320 -0.007 0.000 0.216 54 A C 1.655 179.185 177.584 -0.091 0.000 1.181 54 A CA 1.847 53.943 52.037 0.099 0.000 0.620 54 A CB -0.939 18.137 19.000 0.127 0.000 0.819 54 A HN 0.872 nan 8.150 nan 0.000 0.442 55 A N 0.657 123.393 122.820 -0.140 0.000 3.063 55 A HA 0.450 4.766 4.320 -0.007 0.000 0.263 55 A C 1.149 178.478 177.584 -0.424 0.000 1.736 55 A CA 0.058 51.894 52.037 -0.335 0.000 1.408 55 A CB -1.260 17.420 19.000 -0.533 0.000 1.108 55 A HN 0.769 nan 8.150 nan 0.000 0.621 56 I N -2.789 117.434 120.570 -0.578 0.000 2.756 56 I HA -0.093 4.073 4.170 -0.007 0.000 0.262 56 I C 0.943 176.564 176.117 -0.827 0.000 1.225 56 I CA 1.042 61.778 61.300 -0.940 0.000 1.472 56 I CB -0.337 36.848 38.000 -1.359 0.000 1.094 56 I HN 0.481 nan 8.210 nan 0.000 0.454 57 H N 1.530 120.405 119.070 -0.324 0.000 2.542 57 H HA 0.461 5.012 4.556 -0.008 0.000 0.283 57 H C 1.327 176.599 175.328 -0.092 0.000 1.059 57 H CA 0.333 56.282 56.048 -0.166 0.000 1.162 57 H CB 0.047 29.647 29.762 -0.270 0.000 1.539 57 H HN 0.502 nan 8.280 nan 0.000 0.543 58 G N 0.832 109.515 108.800 -0.194 0.000 2.642 58 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.231 58 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.231 58 G C -1.075 173.554 174.900 -0.451 0.000 1.338 58 G CA -0.508 44.436 45.100 -0.261 0.000 0.883 58 G HN 0.309 nan 8.290 nan 0.000 0.570 59 Y N -0.064 120.270 120.300 0.055 0.000 2.528 59 Y HA 0.651 5.198 4.550 -0.005 0.000 0.335 59 Y C 1.224 177.154 175.900 0.051 0.000 1.093 59 Y CA -0.280 57.842 58.100 0.038 0.000 1.134 59 Y CB 1.448 39.906 38.460 -0.005 0.000 1.253 59 Y HN 0.725 nan 8.280 nan 0.000 0.478 60 N N 1.586 120.401 118.700 0.191 0.000 2.714 60 N HA -0.267 4.469 4.740 -0.007 0.000 0.252 60 N C -0.764 174.806 175.510 0.100 0.000 1.014 60 N CA 0.487 53.606 53.050 0.115 0.000 0.735 60 N CB -0.946 37.589 38.487 0.080 0.000 0.924 60 N HN 0.702 nan 8.380 nan 0.000 0.540 61 H N 1.107 120.188 119.070 0.018 0.000 2.767 61 H HA 0.107 4.659 4.556 -0.006 0.000 0.316 61 H C -1.293 174.027 175.328 -0.013 0.000 1.059 61 H CA -1.079 54.967 56.048 -0.003 0.000 1.461 61 H CB 1.275 31.025 29.762 -0.020 0.000 1.475 61 H HN 0.156 nan 8.280 nan 0.000 0.531 62 P HA -0.181 nan 4.420 nan 0.000 0.216 62 P C 1.056 178.403 177.300 0.078 0.000 1.150 62 P CA 1.099 64.192 63.100 -0.012 0.000 0.837 62 P CB 0.566 32.213 31.700 -0.087 0.000 0.786 63 Q N -0.241 119.688 119.800 0.215 0.000 2.083 63 Q HA 0.008 4.343 4.340 -0.007 0.000 0.198 63 Q C 2.580 178.631 176.000 0.085 0.000 0.969 63 Q CA 1.011 56.906 55.803 0.154 0.000 0.838 63 Q CB -1.217 27.625 28.738 0.174 0.000 0.900 63 Q HN 0.352 nan 8.270 nan 0.000 0.436 64 L N 0.969 122.254 121.223 0.103 0.000 2.017 64 L HA -0.204 4.132 4.340 -0.007 0.000 0.208 64 L C 2.014 178.898 176.870 0.023 0.000 1.073 64 L CA 1.059 55.895 54.840 -0.006 0.000 0.745 64 L CB -0.618 41.415 42.059 -0.044 0.000 0.894 64 L HN 0.198 nan 8.230 nan 0.000 0.432 65 N N 0.574 119.306 118.700 0.053 0.000 2.043 65 N HA -0.184 4.552 4.740 -0.007 0.000 0.193 65 N C 1.887 177.409 175.510 0.020 0.000 1.037 65 N CA 1.765 54.835 53.050 0.033 0.000 0.851 65 N CB -0.501 38.007 38.487 0.035 0.000 1.027 65 N HN 0.320 nan 8.380 nan 0.000 0.422 66 A N 0.730 123.564 122.820 0.023 0.000 1.908 66 A HA -0.004 4.312 4.320 -0.007 0.000 0.218 66 A C 2.324 179.912 177.584 0.007 0.000 1.181 66 A CA 2.083 54.128 52.037 0.013 0.000 0.627 66 A CB -0.928 18.081 19.000 0.014 0.000 0.818 66 A HN 0.342 nan 8.150 nan 0.000 0.445 67 A N -0.697 122.126 122.820 0.005 0.000 1.933 67 A HA -0.086 4.230 4.320 -0.007 0.000 0.218 67 A C 2.249 179.830 177.584 -0.005 0.000 1.175 67 A CA 1.754 53.790 52.037 -0.003 0.000 0.628 67 A CB -0.495 18.498 19.000 -0.012 0.000 0.814 67 A HN 0.546 nan 8.150 nan 0.000 0.444 68 M N -0.854 118.744 119.600 -0.005 0.000 2.156 68 M HA -0.109 4.367 4.480 -0.007 0.000 0.264 68 M C 2.112 178.409 176.300 -0.004 0.000 1.067 68 M CA 1.479 56.775 55.300 -0.006 0.000 1.131 68 M CB -0.307 32.289 32.600 -0.006 0.000 1.368 68 M HN 0.306 nan 8.290 nan 0.000 0.416 69 K N -0.115 120.284 120.400 -0.000 0.000 2.057 69 K HA -0.070 4.246 4.320 -0.007 0.000 0.207 69 K C 2.141 178.741 176.600 -0.001 0.000 1.049 69 K CA 1.529 57.816 56.287 -0.000 0.000 0.931 69 K CB -0.206 32.295 32.500 0.002 0.000 0.714 69 K HN 0.170 nan 8.250 nan 0.000 0.440 70 S N 1.169 116.869 115.700 -0.000 0.000 2.368 70 S HA -0.200 4.266 4.470 -0.007 0.000 0.225 70 S C 1.987 176.585 174.600 -0.003 0.000 1.030 70 S CA 1.391 59.590 58.200 -0.000 0.000 0.999 70 S CB -0.169 63.032 63.200 0.002 0.000 0.844 70 S HN 0.257 nan 8.310 nan 0.000 0.459 71 Q N 1.152 120.948 119.800 -0.006 0.000 2.172 71 Q HA 0.115 4.451 4.340 -0.007 0.000 0.200 71 Q C 1.804 177.796 176.000 -0.012 0.000 0.964 71 Q CA 1.202 56.998 55.803 -0.012 0.000 0.855 71 Q CB -0.456 28.272 28.738 -0.017 0.000 0.918 71 Q HN 0.575 nan 8.270 nan 0.000 0.444 72 I N 0.637 121.203 120.570 -0.007 0.000 2.264 72 I HA -0.285 3.881 4.170 -0.007 0.000 0.248 72 I C 1.382 177.497 176.117 -0.002 0.000 1.111 72 I CA 1.333 62.632 61.300 -0.002 0.000 1.382 72 I CB -0.273 37.727 38.000 -0.001 0.000 1.060 72 I HN 0.192 nan 8.210 nan 0.000 0.418 73 D N 0.840 121.239 120.400 -0.002 0.000 2.178 73 D HA -0.134 4.502 4.640 -0.007 0.000 0.201 73 D C 2.151 178.449 176.300 -0.003 0.000 0.980 73 D CA 1.511 55.510 54.000 -0.002 0.000 0.842 73 D CB -0.049 40.750 40.800 -0.001 0.000 0.948 73 D HN 0.395 nan 8.370 nan 0.000 0.472 74 A N 0.270 123.086 122.820 -0.007 0.000 1.850 74 A HA 0.213 4.529 4.320 -0.007 0.000 0.212 74 A C 1.034 178.608 177.584 -0.016 0.000 1.208 74 A CA 1.125 53.156 52.037 -0.010 0.000 0.609 74 A CB -0.006 18.987 19.000 -0.012 0.000 0.860 74 A HN 0.328 nan 8.150 nan 0.000 0.448 75 M N -2.574 117.011 119.600 -0.025 0.000 2.361 75 M HA 0.263 4.739 4.480 -0.007 0.000 0.274 75 M C 0.091 176.375 176.300 -0.026 0.000 1.035 75 M CA 0.142 55.425 55.300 -0.027 0.000 0.907 75 M CB 1.123 33.693 32.600 -0.050 0.000 1.971 75 M HN 0.180 nan 8.290 nan 0.000 0.494 76 S N 0.150 115.858 115.700 0.013 0.000 2.387 76 S HA 0.033 4.499 4.470 -0.007 0.000 0.226 76 S C 0.386 175.048 174.600 0.104 0.000 1.026 76 S CA 1.423 59.646 58.200 0.037 0.000 0.972 76 S CB -0.256 62.970 63.200 0.043 0.000 0.814 76 S HN 0.938 nan 8.310 nan 0.000 0.477 77 H N -1.112 117.958 119.070 0.001 0.000 2.996 77 H HA 0.729 5.281 4.556 -0.007 0.000 0.368 77 H C -1.649 173.686 175.328 0.012 0.000 1.185 77 H CA -0.428 55.637 56.048 0.029 0.000 1.160 77 H CB 2.110 31.973 29.762 0.168 0.000 1.820 77 H HN 0.140 nan 8.280 nan 0.000 0.547 78 V N 6.007 125.437 119.914 -0.808 0.000 3.012 78 V HA 0.372 4.488 4.120 -0.007 0.000 0.307 78 V C -0.296 175.414 176.094 -0.640 0.000 1.166 78 V CA -0.909 61.080 62.300 -0.519 0.000 0.974 78 V CB 1.810 33.519 31.823 -0.190 0.000 1.040 78 V HN 1.017 nan 8.190 nan 0.000 0.428 79 M N 3.893 123.323 119.600 -0.284 0.000 2.250 79 M HA 0.322 4.798 4.480 -0.007 0.000 0.325 79 M C -0.250 176.128 176.300 0.131 0.000 1.084 79 M CA 0.694 55.963 55.300 -0.052 0.000 1.161 79 M CB 0.132 32.729 32.600 -0.005 0.000 1.481 79 M HN 0.601 nan 8.290 nan 0.000 0.449 80 F N 0.745 120.690 119.950 -0.008 0.000 2.695 80 F HA 0.433 4.956 4.527 -0.007 0.000 0.303 80 F C 0.978 176.764 175.800 -0.023 0.000 1.091 80 F CA -0.844 57.152 58.000 -0.006 0.000 1.300 80 F CB 0.163 39.161 39.000 -0.003 0.000 1.071 80 F HN 0.768 nan 8.300 nan 0.000 0.578 81 G N -0.332 108.509 108.800 0.069 0.000 2.394 81 G HA2 0.418 4.374 3.960 -0.007 0.000 0.298 81 G HA3 0.418 4.374 3.960 -0.007 0.000 0.298 81 G C 1.030 175.901 174.900 -0.049 0.000 1.087 81 G CA 0.175 45.271 45.100 -0.006 0.000 1.035 81 G HN 0.665 nan 8.290 nan 0.000 0.420 82 G N 1.626 110.366 108.800 -0.101 0.000 2.179 82 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.260 82 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.260 82 G C 0.244 175.079 174.900 -0.107 0.000 0.977 82 G CA 0.505 45.549 45.100 -0.092 0.000 0.641 82 G HN 0.779 nan 8.290 nan 0.000 0.533 83 I N -0.267 120.216 120.570 -0.145 0.000 2.730 83 I HA 0.698 4.864 4.170 -0.007 0.000 0.298 83 I C 0.073 176.046 176.117 -0.240 0.000 1.089 83 I CA -0.696 60.538 61.300 -0.109 0.000 1.041 83 I CB 2.583 40.584 38.000 0.001 0.000 1.235 83 I HN 0.112 nan 8.210 nan 0.000 0.423 84 T N 3.140 117.603 114.554 -0.150 0.000 2.838 84 T HA 0.645 4.991 4.350 -0.007 0.000 0.292 84 T C -1.617 173.096 174.700 0.021 0.000 1.113 84 T CA -0.419 61.558 62.100 -0.206 0.000 1.008 84 T CB 1.331 70.031 68.868 -0.280 0.000 1.259 84 T HN 0.822 nan 8.240 nan 0.000 0.520 85 H N -0.887 118.262 119.070 0.131 0.000 3.014 85 H HA 0.634 5.186 4.556 -0.007 0.000 0.337 85 H C 0.588 175.969 175.328 0.088 0.000 1.320 85 H CA -0.454 55.650 56.048 0.094 0.000 1.128 85 H CB 1.087 30.906 29.762 0.095 0.000 1.862 85 H HN 0.674 nan 8.280 nan 0.000 0.536 86 A N 0.814 123.778 122.820 0.239 0.000 1.902 86 A HA 0.011 4.327 4.320 -0.007 0.000 0.217 86 A C -0.613 177.078 177.584 0.178 0.000 1.181 86 A CA 1.555 53.683 52.037 0.151 0.000 0.623 86 A CB -1.685 17.374 19.000 0.097 0.000 0.818 86 A HN 0.569 nan 8.150 nan 0.000 0.443 87 P HA -0.153 nan 4.420 nan 0.000 0.215 87 P C 1.729 179.141 177.300 0.187 0.000 1.153 87 P CA 2.076 65.292 63.100 0.193 0.000 0.853 87 P CB -0.149 31.638 31.700 0.145 0.000 0.788 88 A N -0.788 122.177 122.820 0.242 0.000 1.898 88 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 88 A C 2.256 179.872 177.584 0.054 0.000 1.181 88 A CA 1.431 53.499 52.037 0.051 0.000 0.620 88 A CB -1.594 17.303 19.000 -0.172 0.000 0.819 88 A HN 0.110 nan 8.150 nan 0.000 0.442 89 I N -0.676 119.926 120.570 0.054 0.000 2.252 89 I HA -0.242 3.924 4.170 -0.007 0.000 0.245 89 I C 2.587 178.732 176.117 0.048 0.000 1.102 89 I CA 1.741 63.068 61.300 0.044 0.000 1.385 89 I CB -0.288 37.731 38.000 0.032 0.000 1.064 89 I HN 0.538 nan 8.210 nan 0.000 0.414 90 E N 1.069 121.303 120.200 0.056 0.000 2.077 90 E HA -0.268 4.078 4.350 -0.007 0.000 0.193 90 E C 2.246 178.875 176.600 0.049 0.000 0.989 90 E CA 1.216 57.646 56.400 0.050 0.000 0.800 90 E CB 0.001 29.731 29.700 0.050 0.000 0.746 90 E HN 0.289 nan 8.360 nan 0.000 0.452 91 L N 0.883 122.136 121.223 0.050 0.000 2.017 91 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 91 L C 2.316 179.219 176.870 0.054 0.000 1.073 91 L CA 1.720 56.588 54.840 0.046 0.000 0.745 91 L CB -0.777 41.303 42.059 0.035 0.000 0.894 91 L HN 0.308 nan 8.230 nan 0.000 0.432 92 C N -0.409 118.921 119.300 0.050 0.000 2.425 92 C HA -0.098 4.358 4.460 -0.007 0.000 0.277 92 C C 2.742 177.760 174.990 0.047 0.000 1.280 92 C CA 0.651 59.699 59.018 0.049 0.000 1.744 92 C CB -1.112 26.658 27.740 0.049 0.000 1.989 92 C HN 0.509 nan 8.230 nan 0.000 0.491 93 R N 1.187 121.714 120.500 0.045 0.000 2.083 93 R HA -0.146 4.189 4.340 -0.007 0.000 0.237 93 R C 2.249 178.582 176.300 0.054 0.000 1.137 93 R CA 1.467 57.592 56.100 0.043 0.000 0.951 93 R CB -0.263 30.061 30.300 0.039 0.000 0.851 93 R HN 0.593 nan 8.270 nan 0.000 0.434 94 K N 0.582 121.021 120.400 0.065 0.000 2.057 94 K HA -0.108 4.208 4.320 -0.007 0.000 0.207 94 K C 2.156 178.824 176.600 0.113 0.000 1.049 94 K CA 1.221 57.561 56.287 0.088 0.000 0.931 94 K CB -0.180 32.374 32.500 0.090 0.000 0.714 94 K HN 0.121 nan 8.250 nan 0.000 0.440 95 L N 0.541 121.830 121.223 0.111 0.000 2.046 95 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 95 L C 2.354 179.255 176.870 0.051 0.000 1.077 95 L CA 0.857 55.767 54.840 0.117 0.000 0.747 95 L CB -0.496 41.626 42.059 0.104 0.000 0.896 95 L HN -0.001 nan 8.230 nan 0.000 0.432 96 V N 0.072 120.007 119.914 0.035 0.000 2.358 96 V HA -0.267 3.849 4.120 -0.007 0.000 0.246 96 V C 2.737 178.843 176.094 0.020 0.000 1.047 96 V CA 1.832 64.137 62.300 0.010 0.000 1.035 96 V CB -0.760 31.071 31.823 0.013 0.000 0.658 96 V HN 0.474 nan 8.190 nan 0.000 0.452 97 A N 0.658 123.505 122.820 0.045 0.000 1.930 97 A HA -0.206 4.110 4.320 -0.007 0.000 0.217 97 A C 2.237 179.866 177.584 0.075 0.000 1.175 97 A CA 2.125 54.194 52.037 0.053 0.000 0.627 97 A CB -0.454 18.583 19.000 0.062 0.000 0.815 97 A HN 0.664 nan 8.150 nan 0.000 0.443 98 M N -0.397 119.271 119.600 0.114 0.000 2.558 98 M HA 0.077 4.553 4.480 -0.007 0.000 0.255 98 M C 0.707 177.112 176.300 0.174 0.000 1.113 98 M CA 1.091 56.502 55.300 0.185 0.000 1.097 98 M CB -0.710 32.059 32.600 0.282 0.000 1.426 98 M HN 0.322 nan 8.290 nan 0.000 0.488 99 T N -0.653 113.904 114.554 0.005 0.000 2.897 99 T HA 0.629 4.975 4.350 -0.007 0.000 0.278 99 T C -2.689 171.956 174.700 -0.091 0.000 0.981 99 T CA -1.764 60.228 62.100 -0.181 0.000 0.973 99 T CB 0.550 69.207 68.868 -0.353 0.000 1.092 99 T HN 0.002 nan 8.240 nan 0.000 0.543 100 P HA 0.031 nan 4.420 nan 0.000 0.266 100 P C 1.084 178.352 177.300 -0.053 0.000 1.193 100 P CA -0.214 62.849 63.100 -0.061 0.000 0.770 100 P CB 0.400 32.057 31.700 -0.072 0.000 0.836 101 Q N 3.483 123.265 119.800 -0.031 0.000 2.118 101 Q HA -0.207 4.129 4.340 -0.007 0.000 0.211 101 Q C -0.916 175.063 176.000 -0.036 0.000 0.998 101 Q CA 2.734 58.522 55.803 -0.025 0.000 0.872 101 Q CB -1.929 26.799 28.738 -0.015 0.000 0.925 101 Q HN 0.385 nan 8.270 nan 0.000 0.414 102 P HA -0.036 nan 4.420 nan 0.000 0.220 102 P C 0.018 177.279 177.300 -0.065 0.000 1.148 102 P CA 0.754 63.824 63.100 -0.051 0.000 0.803 102 P CB -0.141 31.526 31.700 -0.055 0.000 0.782 103 L N 1.310 122.486 121.223 -0.079 0.000 2.462 103 L HA 0.077 4.412 4.340 -0.007 0.000 0.283 103 L C 1.144 177.972 176.870 -0.071 0.000 1.166 103 L CA 0.328 55.112 54.840 -0.094 0.000 0.964 103 L CB -0.462 41.518 42.059 -0.132 0.000 1.294 103 L HN 0.164 nan 8.230 nan 0.000 0.449 104 E N 0.320 120.487 120.200 -0.055 0.000 2.715 104 E HA 0.178 4.524 4.350 -0.007 0.000 0.224 104 E C -0.418 176.168 176.600 -0.023 0.000 0.962 104 E CA -0.384 55.996 56.400 -0.034 0.000 1.145 104 E CB 0.482 30.166 29.700 -0.026 0.000 1.083 104 E HN 0.373 nan 8.360 nan 0.000 0.506 105 C N 1.660 120.941 119.300 -0.031 0.000 2.340 105 C HA 0.607 5.063 4.460 -0.007 0.000 0.323 105 C C -0.067 174.925 174.990 0.004 0.000 1.260 105 C CA -0.687 58.325 59.018 -0.011 0.000 1.464 105 C CB 1.038 28.762 27.740 -0.025 0.000 2.156 105 C HN 0.232 nan 8.230 nan 0.000 0.476 106 V N 3.498 123.435 119.914 0.037 0.000 2.459 106 V HA 0.462 4.578 4.120 -0.007 0.000 0.295 106 V C -0.587 175.584 176.094 0.128 0.000 1.029 106 V CA -0.427 61.911 62.300 0.062 0.000 0.874 106 V CB 1.535 33.388 31.823 0.049 0.000 0.985 106 V HN 0.734 nan 8.190 nan 0.000 0.438 107 F N 5.497 125.448 119.950 0.002 0.000 2.382 107 F HA 0.597 5.119 4.527 -0.008 0.000 0.361 107 F C -0.214 175.612 175.800 0.044 0.000 1.109 107 F CA -0.553 57.475 58.000 0.048 0.000 1.031 107 F CB 0.790 39.802 39.000 0.020 0.000 1.234 107 F HN 0.328 nan 8.300 nan 0.000 0.445 108 L N 5.840 126.963 121.223 -0.168 0.000 2.397 108 L HA 0.661 4.997 4.340 -0.007 0.000 0.271 108 L C 0.280 177.102 176.870 -0.080 0.000 1.148 108 L CA -0.181 54.597 54.840 -0.103 0.000 0.825 108 L CB 0.865 42.810 42.059 -0.189 0.000 1.117 108 L HN 0.771 nan 8.230 nan 0.000 0.456 109 A N 1.633 124.494 122.820 0.068 0.000 2.525 109 A HA 0.548 4.864 4.320 -0.007 0.000 0.291 109 A C -0.487 177.151 177.584 0.090 0.000 1.268 109 A CA -0.417 51.702 52.037 0.138 0.000 0.712 109 A CB 0.935 20.100 19.000 0.274 0.000 1.320 109 A HN 0.709 nan 8.150 nan 0.000 0.456 110 D N -0.233 120.233 120.400 0.111 0.000 2.324 110 D HA 0.218 4.854 4.640 -0.007 0.000 0.212 110 D C 0.801 177.134 176.300 0.055 0.000 0.984 110 D CA 1.173 55.215 54.000 0.071 0.000 0.885 110 D CB 0.067 40.916 40.800 0.081 0.000 0.996 110 D HN 0.663 nan 8.370 nan 0.000 0.505 111 S N -1.698 114.043 115.700 0.067 0.000 2.607 111 S HA 0.582 5.048 4.470 -0.007 0.000 0.273 111 S C 1.241 175.871 174.600 0.050 0.000 1.148 111 S CA -0.513 57.719 58.200 0.054 0.000 0.833 111 S CB 1.476 64.705 63.200 0.048 0.000 1.130 111 S HN 0.023 nan 8.310 nan 0.000 0.470 112 G N 1.451 110.277 108.800 0.044 0.000 2.476 112 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.218 112 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.218 112 G C 1.344 176.243 174.900 -0.001 0.000 1.164 112 G CA 1.281 46.397 45.100 0.026 0.000 0.768 112 G HN 0.773 nan 8.290 nan 0.000 0.560 113 S N -0.139 115.557 115.700 -0.008 0.000 2.370 113 S HA -0.121 4.345 4.470 -0.007 0.000 0.226 113 S C 2.499 177.088 174.600 -0.018 0.000 1.033 113 S CA 1.236 59.413 58.200 -0.038 0.000 1.011 113 S CB -0.290 62.887 63.200 -0.038 0.000 0.852 113 S HN 0.189 nan 8.310 nan 0.000 0.457 114 V N 1.895 121.823 119.914 0.022 0.000 2.407 114 V HA -0.175 3.941 4.120 -0.007 0.000 0.248 114 V C 2.593 178.686 176.094 -0.002 0.000 1.055 114 V CA 1.568 63.897 62.300 0.049 0.000 1.049 114 V CB -1.175 30.719 31.823 0.118 0.000 0.662 114 V HN 0.539 nan 8.190 nan 0.000 0.455 115 A N -0.288 122.537 122.820 0.009 0.000 1.933 115 A HA -0.149 4.167 4.320 -0.007 0.000 0.218 115 A C 2.380 179.923 177.584 -0.068 0.000 1.175 115 A CA 2.002 54.034 52.037 -0.009 0.000 0.628 115 A CB -0.560 18.453 19.000 0.021 0.000 0.814 115 A HN 0.350 nan 8.150 nan 0.000 0.444 116 V N 0.207 120.076 119.914 -0.075 0.000 2.379 116 V HA -0.186 3.930 4.120 -0.007 0.000 0.245 116 V C 2.477 178.485 176.094 -0.143 0.000 1.044 116 V CA 1.915 64.142 62.300 -0.122 0.000 1.036 116 V CB -0.667 31.084 31.823 -0.120 0.000 0.664 116 V HN 0.539 nan 8.190 nan 0.000 0.453 117 E N 0.068 120.208 120.200 -0.101 0.000 2.085 117 E HA -0.187 4.159 4.350 -0.007 0.000 0.194 117 E C 2.326 178.877 176.600 -0.082 0.000 0.994 117 E CA 1.394 57.752 56.400 -0.070 0.000 0.801 117 E CB -0.383 29.330 29.700 0.020 0.000 0.743 117 E HN 0.475 nan 8.360 nan 0.000 0.453 118 V N 1.566 121.373 119.914 -0.177 0.000 2.295 118 V HA -0.262 3.854 4.120 -0.007 0.000 0.246 118 V C 2.464 178.463 176.094 -0.159 0.000 1.049 118 V CA 1.823 63.975 62.300 -0.245 0.000 1.024 118 V CB -0.789 30.775 31.823 -0.432 0.000 0.648 118 V HN 0.264 nan 8.190 nan 0.000 0.447 119 A N -0.633 122.085 122.820 -0.170 0.000 1.902 119 A HA -0.253 4.063 4.320 -0.007 0.000 0.217 119 A C 2.231 179.768 177.584 -0.080 0.000 1.181 119 A CA 2.297 54.239 52.037 -0.159 0.000 0.623 119 A CB -0.485 18.424 19.000 -0.152 0.000 0.818 119 A HN 0.502 nan 8.150 nan 0.000 0.443 120 M N -0.930 118.610 119.600 -0.101 0.000 2.117 120 M HA -0.152 4.323 4.480 -0.007 0.000 0.262 120 M C 2.297 178.700 176.300 0.171 0.000 1.065 120 M CA 2.037 57.310 55.300 -0.046 0.000 1.114 120 M CB -0.301 32.079 32.600 -0.367 0.000 1.361 120 M HN 0.451 nan 8.290 nan 0.000 0.408 121 K N 0.575 121.056 120.400 0.136 0.000 2.097 121 K HA -0.116 4.200 4.320 -0.007 0.000 0.205 121 K C 1.888 178.668 176.600 0.301 0.000 1.050 121 K CA 1.246 57.679 56.287 0.244 0.000 0.938 121 K CB 0.008 32.675 32.500 0.278 0.000 0.718 121 K HN 0.275 nan 8.250 nan 0.000 0.442 122 M N 0.262 119.946 119.600 0.140 0.000 2.065 122 M HA -0.192 4.284 4.480 -0.007 0.000 0.259 122 M C 2.367 178.683 176.300 0.027 0.000 1.069 122 M CA 1.882 57.135 55.300 -0.079 0.000 1.110 122 M CB -0.349 32.028 32.600 -0.371 0.000 1.328 122 M HN 0.280 nan 8.290 nan 0.000 0.405 123 A N 0.468 123.332 122.820 0.074 0.000 1.883 123 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 123 A C 2.100 179.832 177.584 0.247 0.000 1.186 123 A CA 1.511 53.625 52.037 0.128 0.000 0.624 123 A CB -1.023 18.118 19.000 0.234 0.000 0.822 123 A HN 0.465 nan 8.150 nan 0.000 0.444 124 L N -1.185 120.199 121.223 0.269 0.000 2.017 124 L HA -0.245 4.091 4.340 -0.007 0.000 0.208 124 L C 2.934 179.928 176.870 0.207 0.000 1.073 124 L CA 1.756 56.742 54.840 0.243 0.000 0.745 124 L CB -0.629 41.562 42.059 0.220 0.000 0.894 124 L HN 0.500 nan 8.230 nan 0.000 0.432 125 Q N -1.120 118.793 119.800 0.188 0.000 2.119 125 Q HA -0.237 4.099 4.340 -0.007 0.000 0.201 125 Q C 2.118 178.175 176.000 0.095 0.000 0.972 125 Q CA 1.604 57.498 55.803 0.151 0.000 0.847 125 Q CB -0.124 28.738 28.738 0.206 0.000 0.903 125 Q HN 0.454 nan 8.270 nan 0.000 0.433 126 Y N -0.445 119.808 120.300 -0.078 0.000 2.070 126 Y HA -0.290 4.257 4.550 -0.004 0.000 0.280 126 Y C 1.516 177.250 175.900 -0.277 0.000 1.148 126 Y CA 2.015 59.958 58.100 -0.260 0.000 1.125 126 Y CB -0.602 37.588 38.460 -0.451 0.000 0.975 126 Y HN 0.133 nan 8.280 nan 0.000 0.492 127 W N 0.556 121.883 121.300 0.045 0.000 2.388 127 W HA -0.181 4.474 4.660 -0.008 0.000 0.294 127 W C 2.680 179.143 176.519 -0.094 0.000 1.212 127 W CA 1.094 58.393 57.345 -0.076 0.000 1.271 127 W CB -0.500 28.959 29.460 -0.000 0.000 1.126 127 W HN 0.138 nan 8.180 nan 0.000 0.535 128 Q N 1.052 120.938 119.800 0.144 0.000 2.096 128 Q HA -0.210 4.126 4.340 -0.007 0.000 0.204 128 Q C 2.252 178.259 176.000 0.012 0.000 0.982 128 Q CA 2.135 57.983 55.803 0.075 0.000 0.850 128 Q CB -0.606 28.171 28.738 0.065 0.000 0.901 128 Q HN 0.302 nan 8.270 nan 0.000 0.422 129 A N 0.731 123.523 122.820 -0.046 0.000 1.969 129 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 129 A C 1.901 179.414 177.584 -0.118 0.000 1.169 129 A CA 1.389 53.374 52.037 -0.087 0.000 0.635 129 A CB -0.222 18.704 19.000 -0.122 0.000 0.810 129 A HN 0.335 nan 8.150 nan 0.000 0.445 130 K N -1.268 119.035 120.400 -0.162 0.000 2.444 130 K HA 0.215 4.531 4.320 -0.007 0.000 0.193 130 K C 0.925 177.527 176.600 0.003 0.000 1.024 130 K CA 0.420 56.635 56.287 -0.120 0.000 1.077 130 K CB -0.043 32.352 32.500 -0.175 0.000 0.833 130 K HN 0.613 nan 8.250 nan 0.000 0.517 131 G N 2.201 111.013 108.800 0.020 0.000 2.198 131 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.260 131 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.260 131 G C -0.434 174.499 174.900 0.054 0.000 1.025 131 G CA 0.157 45.276 45.100 0.032 0.000 0.769 131 G HN 0.352 nan 8.290 nan 0.000 0.507 132 E N -0.204 120.060 120.200 0.107 0.000 2.179 132 E HA 0.677 5.023 4.350 -0.007 0.000 0.275 132 E C 0.478 177.086 176.600 0.014 0.000 0.945 132 E CA -0.002 56.436 56.400 0.064 0.000 0.792 132 E CB 1.254 31.006 29.700 0.085 0.000 1.125 132 E HN 0.677 nan 8.360 nan 0.000 0.397 133 A N 5.101 127.898 122.820 -0.039 0.000 2.797 133 A HA 0.272 4.588 4.320 -0.007 0.000 0.296 133 A C -0.322 177.172 177.584 -0.151 0.000 1.580 133 A CA -0.010 51.993 52.037 -0.057 0.000 1.277 133 A CB -0.232 18.746 19.000 -0.036 0.000 1.101 133 A HN 0.531 nan 8.150 nan 0.000 0.562 134 R N 1.844 122.239 120.500 -0.175 0.000 2.468 134 R HA 0.336 4.672 4.340 -0.007 0.000 0.302 134 R C -0.471 175.691 176.300 -0.230 0.000 1.041 134 R CA -0.125 55.774 56.100 -0.334 0.000 0.899 134 R CB 1.300 31.172 30.300 -0.713 0.000 1.167 134 R HN 0.800 nan 8.270 nan 0.000 0.483 135 Q N 1.112 120.770 119.800 -0.237 0.000 2.127 135 Q HA 0.220 4.556 4.340 -0.007 0.000 0.222 135 Q C -0.077 175.761 176.000 -0.270 0.000 0.794 135 Q CA -0.332 55.356 55.803 -0.191 0.000 1.010 135 Q CB 1.176 29.869 28.738 -0.075 0.000 1.170 135 Q HN 0.146 nan 8.270 nan 0.000 0.479 136 R N 0.233 120.507 120.500 -0.376 0.000 2.486 136 R HA 0.439 4.775 4.340 -0.007 0.000 0.286 136 R C -0.699 175.260 176.300 -0.568 0.000 0.999 136 R CA -0.252 55.641 56.100 -0.346 0.000 0.993 136 R CB 0.463 30.566 30.300 -0.328 0.000 1.084 136 R HN -0.070 nan 8.270 nan 0.000 0.487 137 F N 1.327 121.161 119.950 -0.194 0.000 2.469 137 F HA 0.364 4.886 4.527 -0.008 0.000 0.332 137 F C 0.121 175.748 175.800 -0.287 0.000 1.103 137 F CA -1.146 56.731 58.000 -0.206 0.000 0.979 137 F CB 1.371 40.255 39.000 -0.195 0.000 1.137 137 F HN 0.154 nan 8.300 nan 0.000 0.463 138 L N 2.984 124.132 121.223 -0.125 0.000 2.287 138 L HA 0.708 5.044 4.340 -0.007 0.000 0.287 138 L C -0.276 176.484 176.870 -0.184 0.000 1.022 138 L CA 0.307 55.014 54.840 -0.222 0.000 0.814 138 L CB 1.173 43.069 42.059 -0.271 0.000 1.217 138 L HN 0.682 nan 8.230 nan 0.000 0.420 139 T N 3.387 117.793 114.554 -0.248 0.000 2.716 139 T HA 0.621 4.967 4.350 -0.007 0.000 0.286 139 T C -1.079 173.627 174.700 0.011 0.000 1.052 139 T CA -0.396 61.606 62.100 -0.165 0.000 1.024 139 T CB 0.593 69.376 68.868 -0.142 0.000 1.349 139 T HN 0.213 nan 8.240 nan 0.000 0.525 140 F N 1.820 121.821 119.950 0.086 0.000 2.399 140 F HA 0.620 5.140 4.527 -0.011 0.000 0.328 140 F C 1.257 177.163 175.800 0.178 0.000 1.084 140 F CA -1.267 56.771 58.000 0.064 0.000 1.053 140 F CB 0.851 39.803 39.000 -0.080 0.000 1.209 140 F HN 0.448 nan 8.300 nan 0.000 0.502 141 R N 1.404 122.110 120.500 0.343 0.000 2.738 141 R HA 0.080 4.416 4.340 -0.007 0.000 0.268 141 R C 0.547 176.924 176.300 0.127 0.000 1.062 141 R CA 0.076 56.303 56.100 0.212 0.000 1.158 141 R CB 0.111 30.468 30.300 0.095 0.000 1.046 141 R HN 0.694 nan 8.270 nan 0.000 0.493 142 N N -1.313 117.436 118.700 0.082 0.000 2.800 142 N HA -0.146 4.590 4.740 -0.007 0.000 0.250 142 N C -0.043 175.528 175.510 0.102 0.000 1.078 142 N CA 1.146 54.233 53.050 0.063 0.000 0.804 142 N CB -0.936 37.566 38.487 0.025 0.000 1.135 142 N HN 0.811 nan 8.380 nan 0.000 0.565 143 G N -0.551 108.341 108.800 0.153 0.000 2.504 143 G HA2 0.459 4.415 3.960 -0.007 0.000 0.288 143 G HA3 0.459 4.415 3.960 -0.007 0.000 0.288 143 G C -1.147 173.774 174.900 0.035 0.000 1.182 143 G CA -0.169 44.988 45.100 0.096 0.000 0.894 143 G HN 0.220 nan 8.290 nan 0.000 0.521 144 Y N 0.217 120.302 120.300 -0.358 0.000 2.354 144 Y HA 0.444 4.989 4.550 -0.008 0.000 0.330 144 Y C 0.007 175.547 175.900 -0.600 0.000 1.011 144 Y CA -1.020 56.884 58.100 -0.326 0.000 1.099 144 Y CB 1.500 39.838 38.460 -0.203 0.000 1.179 144 Y HN 0.609 nan 8.280 nan 0.000 0.442 145 H N 3.859 122.488 119.070 -0.735 0.000 2.916 145 H HA 0.489 5.040 4.556 -0.008 0.000 0.262 145 H C 0.598 175.529 175.328 -0.662 0.000 1.178 145 H CA 0.385 56.108 56.048 -0.541 0.000 1.090 145 H CB 1.036 30.630 29.762 -0.279 0.000 1.657 145 H HN 0.884 nan 8.280 nan 0.000 0.601 146 G N 0.682 108.775 108.800 -1.179 0.000 2.371 146 G HA2 -0.167 3.788 3.960 -0.007 0.000 0.663 146 G HA3 -0.167 3.788 3.960 -0.007 0.000 0.663 146 G C -0.757 173.978 174.900 -0.275 0.000 1.311 146 G CA -0.337 44.435 45.100 -0.547 0.000 0.985 146 G HN 0.091 nan 8.290 nan 0.000 0.566 147 D N -0.143 120.209 120.400 -0.081 0.000 2.449 147 D HA 0.212 4.848 4.640 -0.007 0.000 0.210 147 D C 1.826 177.993 176.300 -0.221 0.000 1.094 147 D CA 1.238 55.204 54.000 -0.058 0.000 0.846 147 D CB 0.467 41.282 40.800 0.025 0.000 1.003 147 D HN 0.792 nan 8.370 nan 0.000 0.504 148 T N -2.058 112.383 114.554 -0.188 0.000 2.766 148 T HA 0.115 4.461 4.350 -0.007 0.000 0.295 148 T C 1.299 175.850 174.700 -0.250 0.000 1.024 148 T CA -0.497 61.467 62.100 -0.226 0.000 1.018 148 T CB 0.518 69.337 68.868 -0.082 0.000 1.002 148 T HN -0.216 nan 8.240 nan 0.000 0.532 149 F N 1.088 120.959 119.950 -0.131 0.000 2.171 149 F HA 0.107 4.630 4.527 -0.007 0.000 0.300 149 F C 2.747 178.482 175.800 -0.108 0.000 1.090 149 F CA 1.792 59.707 58.000 -0.141 0.000 1.293 149 F CB -1.094 37.872 39.000 -0.057 0.000 1.013 149 F HN 0.811 nan 8.300 nan 0.000 0.486 150 G N -0.697 108.157 108.800 0.089 0.000 2.404 150 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.215 150 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.215 150 G C 1.910 176.754 174.900 -0.093 0.000 1.174 150 G CA 0.778 45.867 45.100 -0.017 0.000 0.780 150 G HN 0.448 nan 8.290 nan 0.000 0.537 151 A N 0.784 123.545 122.820 -0.098 0.000 1.902 151 A HA -0.015 4.301 4.320 -0.007 0.000 0.217 151 A C 2.456 180.001 177.584 -0.065 0.000 1.181 151 A CA 1.875 53.840 52.037 -0.119 0.000 0.623 151 A CB -0.417 18.499 19.000 -0.140 0.000 0.818 151 A HN 0.375 nan 8.150 nan 0.000 0.443 152 M N 0.604 120.164 119.600 -0.067 0.000 2.202 152 M HA -0.174 4.302 4.480 -0.007 0.000 0.262 152 M C 2.317 178.691 176.300 0.124 0.000 1.063 152 M CA 1.776 57.081 55.300 0.008 0.000 1.097 152 M CB -0.445 32.057 32.600 -0.164 0.000 1.382 152 M HN 0.654 nan 8.290 nan 0.000 0.413 153 S N -0.093 115.637 115.700 0.051 0.000 2.507 153 S HA -0.042 4.424 4.470 -0.007 0.000 0.235 153 S C 1.335 176.092 174.600 0.262 0.000 0.988 153 S CA 0.957 59.219 58.200 0.104 0.000 0.944 153 S CB -0.730 62.495 63.200 0.041 0.000 0.762 153 S HN 0.469 nan 8.310 nan 0.000 0.526 154 V N -2.254 117.779 119.914 0.197 0.000 3.380 154 V HA 0.476 4.591 4.120 -0.007 0.000 0.307 154 V C 0.591 176.957 176.094 0.453 0.000 1.434 154 V CA -1.127 61.300 62.300 0.211 0.000 1.075 154 V CB -1.431 30.340 31.823 -0.086 0.000 0.954 154 V HN 0.485 nan 8.190 nan 0.000 0.444 155 C N 1.337 120.907 119.300 0.450 0.000 2.443 155 C HA 0.449 4.905 4.460 -0.007 0.000 0.369 155 C C 0.730 175.870 174.990 0.250 0.000 1.241 155 C CA -0.187 59.032 59.018 0.334 0.000 2.413 155 C CB 0.623 28.521 27.740 0.264 0.000 2.451 155 C HN 0.711 nan 8.230 nan 0.000 0.595 156 D N 1.888 122.352 120.400 0.106 0.000 2.531 156 D HA 0.046 4.682 4.640 -0.007 0.000 0.239 156 D C -1.484 174.550 176.300 -0.444 0.000 1.144 156 D CA -0.518 53.416 54.000 -0.109 0.000 0.869 156 D CB 0.800 41.578 40.800 -0.036 0.000 1.160 156 D HN 0.280 nan 8.370 nan 0.000 0.484 157 P HA -0.089 nan 4.420 nan 0.000 0.219 157 P C 0.467 177.503 177.300 -0.439 0.000 1.150 157 P CA 0.796 63.318 63.100 -0.962 0.000 0.814 157 P CB 0.271 31.539 31.700 -0.719 0.000 0.787 158 D N -1.018 119.218 120.400 -0.273 0.000 2.110 158 D HA -0.081 4.555 4.640 -0.007 0.000 0.202 158 D C 1.719 177.971 176.300 -0.079 0.000 0.975 158 D CA 0.930 54.851 54.000 -0.132 0.000 0.839 158 D CB -0.825 39.914 40.800 -0.101 0.000 0.996 158 D HN 0.027 nan 8.370 nan 0.000 0.464 159 N N 0.592 119.248 118.700 -0.074 0.000 2.104 159 N HA -0.090 4.646 4.740 -0.007 0.000 0.190 159 N C 1.532 177.046 175.510 0.007 0.000 1.024 159 N CA 0.763 53.796 53.050 -0.027 0.000 0.853 159 N CB -0.328 38.149 38.487 -0.017 0.000 1.008 159 N HN -0.059 nan 8.380 nan 0.000 0.424 160 S N 0.256 115.968 115.700 0.019 0.000 2.605 160 S HA 0.247 4.713 4.470 -0.007 0.000 0.217 160 S C 0.277 175.061 174.600 0.306 0.000 0.958 160 S CA -0.188 58.120 58.200 0.180 0.000 0.919 160 S CB -0.226 63.122 63.200 0.246 0.000 0.780 160 S HN 0.273 nan 8.310 nan 0.000 0.507 161 M N 1.037 120.728 119.600 0.152 0.000 2.303 161 M HA -0.254 4.222 4.480 -0.007 0.000 0.189 161 M C 0.395 176.838 176.300 0.237 0.000 0.688 161 M CA 0.425 55.803 55.300 0.131 0.000 0.479 161 M CB -1.786 30.862 32.600 0.080 0.000 1.094 161 M HN 0.510 nan 8.290 nan 0.000 0.907 162 H N -0.617 118.549 119.070 0.160 0.000 2.518 162 H HA -0.113 4.439 4.556 -0.007 0.000 0.292 162 H C 2.121 177.509 175.328 0.099 0.000 1.068 162 H CA 1.295 57.498 56.048 0.257 0.000 1.275 162 H CB 0.220 30.098 29.762 0.193 0.000 1.375 162 H HN 0.846 nan 8.280 nan 0.000 0.563 163 S N 0.928 116.690 115.700 0.103 0.000 2.399 163 S HA -0.141 4.325 4.470 -0.007 0.000 0.231 163 S C 2.060 176.586 174.600 -0.124 0.000 1.022 163 S CA 0.668 58.871 58.200 0.005 0.000 0.983 163 S CB -0.577 62.613 63.200 -0.017 0.000 0.803 163 S HN 0.360 nan 8.310 nan 0.000 0.480 164 L N -1.022 119.985 121.223 -0.360 0.000 2.127 164 L HA -0.053 4.283 4.340 -0.007 0.000 0.211 164 L C 1.861 178.336 176.870 -0.659 0.000 1.089 164 L CA 1.422 55.822 54.840 -0.732 0.000 0.757 164 L CB -0.519 40.659 42.059 -1.468 0.000 0.899 164 L HN 0.534 nan 8.230 nan 0.000 0.434 165 W N -1.535 119.839 121.300 0.123 0.000 2.862 165 W HA 0.253 4.909 4.660 -0.007 0.000 0.376 165 W C 0.656 177.254 176.519 0.132 0.000 1.028 165 W CA -0.834 56.599 57.345 0.146 0.000 1.757 165 W CB 0.036 29.617 29.460 0.202 0.000 1.128 165 W HN -0.261 nan 8.180 nan 0.000 0.566 166 K N 1.639 122.173 120.400 0.224 0.000 2.440 166 K HA 0.166 4.482 4.320 -0.007 0.000 0.275 166 K C 1.165 177.860 176.600 0.157 0.000 1.082 166 K CA 1.653 58.042 56.287 0.171 0.000 1.135 166 K CB 0.047 32.611 32.500 0.106 0.000 0.864 166 K HN 0.402 nan 8.250 nan 0.000 0.479 167 G N 3.535 112.421 108.800 0.144 0.000 2.259 167 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.217 167 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.217 167 G C 0.502 175.464 174.900 0.103 0.000 1.001 167 G CA 0.153 45.317 45.100 0.107 0.000 0.627 167 G HN 0.676 nan 8.290 nan 0.000 0.501 168 Y N 0.871 121.204 120.300 0.054 0.000 2.441 168 Y HA 0.581 5.126 4.550 -0.007 0.000 0.288 168 Y C 1.496 177.362 175.900 -0.058 0.000 1.118 168 Y CA 0.299 58.381 58.100 -0.030 0.000 1.215 168 Y CB 0.269 38.693 38.460 -0.061 0.000 1.118 168 Y HN 0.177 nan 8.280 nan 0.000 0.547 169 L N 3.509 124.813 121.223 0.136 0.000 2.349 169 L HA 0.247 4.582 4.340 -0.007 0.000 0.275 169 L C -1.925 174.958 176.870 0.021 0.000 1.115 169 L CA -2.116 52.764 54.840 0.065 0.000 0.820 169 L CB 0.378 42.472 42.059 0.059 0.000 1.135 169 L HN 0.080 nan 8.230 nan 0.000 0.445 170 P HA 0.029 nan 4.420 nan 0.000 0.267 170 P C -0.982 176.361 177.300 0.072 0.000 1.200 170 P CA -0.114 62.998 63.100 0.021 0.000 0.772 170 P CB 0.505 32.223 31.700 0.030 0.000 0.855 171 E N 2.203 122.447 120.200 0.074 0.000 2.081 171 E HA 0.196 4.542 4.350 -0.007 0.000 0.281 171 E C 0.143 176.792 176.600 0.081 0.000 0.986 171 E CA -0.499 55.973 56.400 0.120 0.000 0.796 171 E CB 0.509 30.269 29.700 0.099 0.000 1.085 171 E HN 0.373 nan 8.360 nan 0.000 0.398 172 N N 2.187 120.955 118.700 0.113 0.000 2.538 172 N HA 0.429 5.165 4.740 -0.007 0.000 0.292 172 N C -0.428 174.969 175.510 -0.189 0.000 1.262 172 N CA -0.463 52.536 53.050 -0.084 0.000 0.976 172 N CB 0.843 39.234 38.487 -0.160 0.000 1.161 172 N HN 0.260 nan 8.380 nan 0.000 0.598 173 L N 0.976 121.968 121.223 -0.385 0.000 2.296 173 L HA 0.458 4.794 4.340 -0.007 0.000 0.286 173 L C -0.915 175.683 176.870 -0.455 0.000 1.023 173 L CA -0.481 54.171 54.840 -0.313 0.000 0.812 173 L CB 0.464 42.324 42.059 -0.331 0.000 1.223 173 L HN 0.292 nan 8.230 nan 0.000 0.421 174 F N 2.177 122.133 119.950 0.010 0.000 2.382 174 F HA 0.578 5.101 4.527 -0.007 0.000 0.361 174 F C 0.638 176.483 175.800 0.076 0.000 1.109 174 F CA -0.549 57.485 58.000 0.058 0.000 1.031 174 F CB 1.469 40.509 39.000 0.067 0.000 1.234 174 F HN 0.477 nan 8.300 nan 0.000 0.445 175 A N 4.657 127.625 122.820 0.246 0.000 2.304 175 A HA 0.708 5.024 4.320 -0.007 0.000 0.271 175 A C -2.466 175.278 177.584 0.266 0.000 1.091 175 A CA -1.707 50.494 52.037 0.274 0.000 0.812 175 A CB 0.037 19.284 19.000 0.412 0.000 1.056 175 A HN 0.417 nan 8.150 nan 0.000 0.489 176 P HA 0.190 nan 4.420 nan 0.000 0.266 176 P C -0.204 177.039 177.300 -0.095 0.000 1.193 176 P CA 0.431 63.570 63.100 0.066 0.000 0.770 176 P CB 0.357 32.098 31.700 0.068 0.000 0.836 177 A N 4.920 127.648 122.820 -0.154 0.000 2.498 177 A HA 0.309 4.625 4.320 -0.007 0.000 0.239 177 A C -1.972 175.275 177.584 -0.561 0.000 1.068 177 A CA -1.069 50.747 52.037 -0.368 0.000 0.766 177 A CB -1.186 17.696 19.000 -0.196 0.000 1.003 177 A HN 0.409 nan 8.150 nan 0.000 0.497 178 P HA 0.043 nan 4.420 nan 0.000 0.266 178 P C 0.036 177.157 177.300 -0.298 0.000 1.215 178 P CA 0.179 62.686 63.100 -0.989 0.000 0.763 178 P CB 0.826 31.417 31.700 -1.848 0.000 0.806 179 Q N 1.133 120.913 119.800 -0.034 0.000 2.107 179 Q HA 0.029 4.365 4.340 -0.007 0.000 0.195 179 Q C 0.544 176.613 176.000 0.115 0.000 0.964 179 Q CA 0.846 56.664 55.803 0.025 0.000 0.833 179 Q CB -0.801 27.943 28.738 0.010 0.000 0.910 179 Q HN 0.436 nan 8.270 nan 0.000 0.465 180 S N 2.408 118.227 115.700 0.198 0.000 2.626 180 S HA 0.001 4.466 4.470 -0.007 0.000 0.303 180 S C 0.242 175.056 174.600 0.356 0.000 1.256 180 S CA 0.247 58.603 58.200 0.261 0.000 1.069 180 S CB 0.229 63.623 63.200 0.323 0.000 0.807 180 S HN 0.139 nan 8.310 nan 0.000 0.500 181 R N 1.536 122.198 120.500 0.271 0.000 2.500 181 R HA 0.357 4.693 4.340 -0.007 0.000 0.275 181 R C 0.631 177.055 176.300 0.208 0.000 1.051 181 R CA -0.924 55.306 56.100 0.218 0.000 1.088 181 R CB 0.367 30.744 30.300 0.128 0.000 1.063 181 R HN 0.520 nan 8.270 nan 0.000 0.511 185 E N 0.062 120.397 120.200 0.224 0.000 2.283 185 E HA 0.258 4.604 4.350 -0.007 0.000 0.271 185 E C -0.541 176.185 176.600 0.211 0.000 1.031 185 E CA -0.768 55.770 56.400 0.230 0.000 0.868 185 E CB 2.072 31.849 29.700 0.129 0.000 1.094 185 E HN 0.512 nan 8.360 nan 0.000 0.401 186 W N 3.377 124.612 121.300 -0.108 0.000 2.287 186 W HA 0.135 4.797 4.660 0.004 0.000 0.313 186 W C -0.892 175.535 176.519 -0.154 0.000 1.267 186 W CA -0.214 56.959 57.345 -0.287 0.000 1.201 186 W CB 1.029 30.171 29.460 -0.529 0.000 1.196 186 W HN 0.457 nan 8.180 nan 0.000 0.536 187 D N 4.563 124.458 120.400 -0.842 0.000 2.425 187 D HA 0.053 4.688 4.640 -0.007 0.000 0.240 187 D C 0.802 176.482 176.300 -1.033 0.000 1.080 187 D CA -0.191 53.401 54.000 -0.680 0.000 0.836 187 D CB 1.558 42.131 40.800 -0.378 0.000 1.125 187 D HN 0.483 nan 8.370 nan 0.000 0.525 188 E N 2.854 122.637 120.200 -0.695 0.000 2.160 188 E HA -0.190 4.156 4.350 -0.007 0.000 0.195 188 E C 1.722 178.106 176.600 -0.360 0.000 0.991 188 E CA 1.074 57.191 56.400 -0.471 0.000 0.810 188 E CB 0.072 29.692 29.700 -0.134 0.000 0.742 188 E HN 0.470 nan 8.360 nan 0.000 0.466 189 R N 0.182 120.512 120.500 -0.284 0.000 2.193 189 R HA -0.157 4.179 4.340 -0.007 0.000 0.229 189 R C 1.422 177.626 176.300 -0.161 0.000 1.110 189 R CA 1.417 57.415 56.100 -0.170 0.000 0.988 189 R CB -0.185 30.040 30.300 -0.125 0.000 0.871 189 R HN 0.134 nan 8.270 nan 0.000 0.458 190 D N 0.148 120.374 120.400 -0.290 0.000 2.182 190 D HA -0.167 4.469 4.640 -0.007 0.000 0.201 190 D C 1.527 177.855 176.300 0.046 0.000 0.986 190 D CA 1.034 54.951 54.000 -0.139 0.000 0.847 190 D CB 0.118 40.746 40.800 -0.286 0.000 0.942 190 D HN 0.197 nan 8.370 nan 0.000 0.467 191 M N -0.230 119.271 119.600 -0.163 0.000 2.492 191 M HA -0.048 4.428 4.480 -0.007 0.000 0.262 191 M C 2.041 178.452 176.300 0.184 0.000 1.090 191 M CA 0.239 55.535 55.300 -0.007 0.000 1.110 191 M CB -0.281 32.238 32.600 -0.135 0.000 1.407 191 M HN -0.043 nan 8.290 nan 0.000 0.470 192 V N 0.486 120.468 119.914 0.113 0.000 2.231 192 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 192 V C 2.628 178.828 176.094 0.177 0.000 1.054 192 V CA 2.350 64.721 62.300 0.118 0.000 1.015 192 V CB -1.929 29.933 31.823 0.065 0.000 0.638 192 V HN 0.532 nan 8.190 nan 0.000 0.444 193 G N -1.016 107.904 108.800 0.201 0.000 2.491 193 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.218 193 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.218 193 G C 1.571 176.631 174.900 0.267 0.000 1.180 193 G CA 1.224 46.448 45.100 0.206 0.000 0.774 193 G HN 0.473 nan 8.290 nan 0.000 0.562 194 F N 2.426 122.531 119.950 0.258 0.000 2.134 194 F HA 0.036 4.561 4.527 -0.003 0.000 0.299 194 F C 2.821 178.742 175.800 0.201 0.000 1.097 194 F CA 1.414 59.586 58.000 0.286 0.000 1.264 194 F CB -0.323 38.982 39.000 0.509 0.000 1.001 194 F HN 0.233 nan 8.300 nan 0.000 0.479 195 A N 0.335 123.401 122.820 0.409 0.000 1.933 195 A HA -0.208 4.108 4.320 -0.007 0.000 0.218 195 A C 2.312 179.965 177.584 0.115 0.000 1.175 195 A CA 1.717 53.904 52.037 0.249 0.000 0.628 195 A CB -0.860 18.261 19.000 0.201 0.000 0.814 195 A HN 0.475 nan 8.150 nan 0.000 0.444 196 R N -0.270 120.293 120.500 0.105 0.000 2.080 196 R HA -0.104 4.231 4.340 -0.007 0.000 0.236 196 R C 1.974 178.299 176.300 0.043 0.000 1.137 196 R CA 1.853 57.992 56.100 0.065 0.000 0.943 196 R CB -0.496 29.848 30.300 0.074 0.000 0.846 196 R HN 0.494 nan 8.270 nan 0.000 0.431 197 L N 0.001 121.241 121.223 0.029 0.000 2.046 197 L HA -0.187 4.149 4.340 -0.007 0.000 0.208 197 L C 2.678 179.542 176.870 -0.011 0.000 1.077 197 L CA 1.254 56.115 54.840 0.035 0.000 0.747 197 L CB -0.403 41.619 42.059 -0.063 0.000 0.896 197 L HN 0.326 nan 8.230 nan 0.000 0.432 198 M N 0.166 119.689 119.600 -0.127 0.000 2.108 198 M HA -0.167 4.309 4.480 -0.007 0.000 0.261 198 M C 2.286 178.581 176.300 -0.008 0.000 1.066 198 M CA 2.103 57.348 55.300 -0.093 0.000 1.107 198 M CB -0.489 32.075 32.600 -0.060 0.000 1.356 198 M HN 0.190 nan 8.290 nan 0.000 0.406 199 A N -0.357 122.468 122.820 0.009 0.000 1.877 199 A HA 0.025 4.341 4.320 -0.007 0.000 0.216 199 A C 2.355 179.923 177.584 -0.026 0.000 1.186 199 A CA 2.184 54.224 52.037 0.005 0.000 0.620 199 A CB -1.466 17.540 19.000 0.010 0.000 0.822 199 A HN 0.653 nan 8.150 nan 0.000 0.443 200 A N -2.148 120.631 122.820 -0.069 0.000 2.014 200 A HA -0.070 4.246 4.320 -0.007 0.000 0.218 200 A C 1.689 179.084 177.584 -0.315 0.000 1.163 200 A CA 1.341 53.248 52.037 -0.216 0.000 0.652 200 A CB -0.456 18.355 19.000 -0.315 0.000 0.808 200 A HN 0.658 nan 8.150 nan 0.000 0.449 201 H N -1.265 117.813 119.070 0.013 0.000 2.662 201 H HA 0.099 4.651 4.556 -0.007 0.000 0.268 201 H C 1.639 176.868 175.328 -0.165 0.000 1.152 201 H CA 0.392 56.392 56.048 -0.080 0.000 1.072 201 H CB 0.167 29.830 29.762 -0.165 0.000 1.660 201 H HN 0.684 nan 8.280 nan 0.000 0.584 202 R N 1.458 121.981 120.500 0.039 0.000 2.127 202 R HA -0.152 4.184 4.340 -0.007 0.000 0.238 202 R C 1.532 177.783 176.300 -0.083 0.000 1.134 202 R CA 1.571 57.654 56.100 -0.029 0.000 0.975 202 R CB -0.845 29.461 30.300 0.010 0.000 0.865 202 R HN 0.433 nan 8.270 nan 0.000 0.447 203 H N -0.101 118.895 119.070 -0.123 0.000 2.495 203 H HA 0.080 4.632 4.556 -0.007 0.000 0.287 203 H C 0.946 176.146 175.328 -0.213 0.000 1.033 203 H CA 1.095 57.049 56.048 -0.156 0.000 1.307 203 H CB -0.072 29.621 29.762 -0.115 0.000 1.401 203 H HN 0.461 nan 8.280 nan 0.000 0.555 204 E N 0.438 120.194 120.200 -0.740 0.000 2.490 204 E HA 0.229 4.575 4.350 -0.007 0.000 0.209 204 E C 0.092 176.401 176.600 -0.485 0.000 0.971 204 E CA -0.262 55.765 56.400 -0.621 0.000 0.988 204 E CB 0.612 29.867 29.700 -0.741 0.000 1.029 204 E HN 0.312 nan 8.360 nan 0.000 0.496 205 I N 1.280 121.584 120.570 -0.444 0.000 2.452 205 I HA 0.033 4.199 4.170 -0.007 0.000 0.287 205 I C 1.192 177.009 176.117 -0.499 0.000 1.079 205 I CA -0.204 60.848 61.300 -0.413 0.000 1.387 205 I CB 1.555 39.382 38.000 -0.289 0.000 1.404 205 I HN 0.056 nan 8.210 nan 0.000 0.522 206 A N 5.684 128.184 122.820 -0.532 0.000 1.898 206 A HA 0.502 4.818 4.320 -0.007 0.000 0.214 206 A C 0.980 178.545 177.584 -0.030 0.000 1.183 206 A CA 1.219 53.039 52.037 -0.361 0.000 0.622 206 A CB 0.051 18.784 19.000 -0.445 0.000 0.824 206 A HN 0.793 nan 8.150 nan 0.000 0.444 207 A N -2.195 120.487 122.820 -0.230 0.000 2.608 207 A HA 0.562 4.878 4.320 -0.007 0.000 0.292 207 A C -1.250 176.333 177.584 -0.001 0.000 1.066 207 A CA -0.364 51.669 52.037 -0.006 0.000 0.676 207 A CB 0.614 19.695 19.000 0.136 0.000 1.277 207 A HN 0.447 nan 8.150 nan 0.000 0.413 208 V N 1.611 121.545 119.914 0.034 0.000 2.427 208 V HA 0.577 4.693 4.120 -0.007 0.000 0.286 208 V C -0.235 175.857 176.094 -0.003 0.000 1.034 208 V CA -0.250 62.061 62.300 0.019 0.000 0.893 208 V CB 1.337 33.206 31.823 0.077 0.000 0.982 208 V HN 0.737 nan 8.190 nan 0.000 0.452 209 I N 7.148 127.677 120.570 -0.068 0.000 2.466 209 I HA 0.700 4.865 4.170 -0.007 0.000 0.289 209 I C -0.886 175.131 176.117 -0.166 0.000 1.026 209 I CA -0.510 60.697 61.300 -0.157 0.000 1.078 209 I CB 1.175 38.995 38.000 -0.301 0.000 1.249 209 I HN 0.736 nan 8.210 nan 0.000 0.429 210 I N 2.604 123.133 120.570 -0.069 0.000 3.102 210 I HA 0.538 4.704 4.170 -0.007 0.000 0.310 210 I C -1.382 174.876 176.117 0.234 0.000 1.246 210 I CA -0.914 60.431 61.300 0.075 0.000 0.979 210 I CB 2.324 40.266 38.000 -0.097 0.000 1.267 210 I HN 0.489 nan 8.210 nan 0.000 0.451 211 E N 4.032 124.419 120.200 0.311 0.000 2.130 211 E HA 0.351 4.697 4.350 -0.007 0.000 0.284 211 E C -2.439 174.324 176.600 0.271 0.000 1.018 211 E CA -1.786 54.748 56.400 0.223 0.000 0.817 211 E CB 0.982 30.768 29.700 0.144 0.000 1.078 211 E HN 0.364 nan 8.360 nan 0.000 0.396 212 P HA -0.004 nan 4.420 nan 0.000 0.271 212 P C 0.641 177.906 177.300 -0.059 0.000 1.226 212 P CA 0.005 63.193 63.100 0.147 0.000 0.765 212 P CB 0.665 32.429 31.700 0.108 0.000 0.835 213 I N 0.260 120.538 120.570 -0.487 0.000 4.172 213 I HA -0.271 3.895 4.170 -0.007 0.000 0.099 213 I C 0.373 176.124 176.117 -0.610 0.000 0.511 213 I CA 1.412 62.209 61.300 -0.839 0.000 1.179 213 I CB -2.037 35.733 38.000 -0.384 0.000 1.046 213 I HN 0.178 nan 8.210 nan 0.000 0.184 214 V N 3.401 123.193 119.914 -0.204 0.000 2.409 214 V HA 0.352 4.468 4.120 -0.007 0.000 0.291 214 V C 0.358 176.502 176.094 0.083 0.000 1.020 214 V CA -0.512 61.776 62.300 -0.021 0.000 0.848 214 V CB 1.690 33.553 31.823 0.067 0.000 0.990 214 V HN 0.217 nan 8.190 nan 0.000 0.430 215 Q N 3.135 123.023 119.800 0.147 0.000 2.377 215 Q HA 0.370 4.705 4.340 -0.007 0.000 0.249 215 Q C 1.037 177.111 176.000 0.123 0.000 1.005 215 Q CA 0.003 55.896 55.803 0.150 0.000 0.912 215 Q CB 1.839 30.679 28.738 0.169 0.000 1.223 215 Q HN 0.946 nan 8.270 nan 0.000 0.459 216 G N 1.838 110.708 108.800 0.118 0.000 2.622 216 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.206 216 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.206 216 G C 1.143 176.134 174.900 0.152 0.000 1.458 216 G CA 0.690 45.918 45.100 0.213 0.000 0.919 216 G HN 0.657 nan 8.290 nan 0.000 0.508 217 A N 0.197 123.046 122.820 0.049 0.000 2.076 217 A HA 0.129 4.445 4.320 -0.007 0.000 0.220 217 A C 2.449 179.981 177.584 -0.086 0.000 1.160 217 A CA 2.068 53.997 52.037 -0.179 0.000 0.653 217 A CB -0.832 17.677 19.000 -0.818 0.000 0.801 217 A HN 0.774 nan 8.150 nan 0.000 0.455 218 G N -2.156 106.651 108.800 0.012 0.000 2.848 218 G HA2 0.353 4.309 3.960 -0.007 0.000 0.208 218 G HA3 0.353 4.309 3.960 -0.007 0.000 0.208 218 G C 0.870 175.808 174.900 0.063 0.000 1.152 218 G CA 0.812 45.940 45.100 0.046 0.000 0.789 218 G HN 1.500 nan 8.290 nan 0.000 0.531 219 G N -1.014 107.830 108.800 0.075 0.000 3.732 219 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.220 219 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.220 219 G C 0.567 175.458 174.900 -0.015 0.000 0.903 219 G CA -0.024 45.092 45.100 0.028 0.000 0.896 219 G HN 0.284 nan 8.290 nan 0.000 0.685 220 M N 0.358 119.960 119.600 0.004 0.000 2.253 220 M HA -0.144 4.332 4.480 -0.007 0.000 0.195 220 M C 0.293 176.606 176.300 0.022 0.000 0.512 220 M CA 0.939 56.233 55.300 -0.011 0.000 0.442 220 M CB -2.013 30.490 32.600 -0.163 0.000 1.189 220 M HN 0.587 nan 8.290 nan 0.000 0.923 221 R N 0.119 120.653 120.500 0.057 0.000 2.486 221 R HA 0.774 5.110 4.340 -0.007 0.000 0.286 221 R C 0.140 176.492 176.300 0.088 0.000 0.999 221 R CA -0.429 55.712 56.100 0.069 0.000 0.993 221 R CB 1.141 31.487 30.300 0.078 0.000 1.084 221 R HN 0.366 nan 8.270 nan 0.000 0.487 222 M N 3.750 123.393 119.600 0.072 0.000 2.093 222 M HA 0.308 4.784 4.480 -0.007 0.000 0.297 222 M C -1.274 175.069 176.300 0.072 0.000 0.938 222 M CA -0.826 54.482 55.300 0.013 0.000 0.920 222 M CB 1.281 33.876 32.600 -0.007 0.000 1.517 222 M HN 0.552 nan 8.290 nan 0.000 0.427 223 Y N -0.962 119.365 120.300 0.045 0.000 2.621 223 Y HA 0.593 5.142 4.550 -0.002 0.000 0.334 223 Y C -0.100 175.914 175.900 0.191 0.000 1.074 223 Y CA -1.351 56.820 58.100 0.118 0.000 1.149 223 Y CB 0.591 39.090 38.460 0.065 0.000 1.302 223 Y HN 0.489 nan 8.280 nan 0.000 0.501 224 H N 2.910 122.285 119.070 0.507 0.000 2.886 224 H HA 0.127 4.681 4.556 -0.004 0.000 0.329 224 H C -1.907 173.665 175.328 0.406 0.000 1.044 224 H CA -1.786 54.505 56.048 0.404 0.000 1.456 224 H CB 1.635 31.710 29.762 0.522 0.000 1.464 224 H HN 0.521 nan 8.280 nan 0.000 0.573 225 P HA -0.127 nan 4.420 nan 0.000 0.223 225 P C 1.209 178.668 177.300 0.266 0.000 1.144 225 P CA 0.870 64.105 63.100 0.226 0.000 0.783 225 P CB 0.372 32.116 31.700 0.074 0.000 0.771 226 E N -1.113 119.276 120.200 0.315 0.000 2.204 226 E HA -0.186 4.160 4.350 -0.007 0.000 0.195 226 E C 1.605 177.994 176.600 -0.350 0.000 0.990 226 E CA 1.210 57.417 56.400 -0.321 0.000 0.821 226 E CB -0.954 28.047 29.700 -1.164 0.000 0.750 226 E HN 0.266 nan 8.360 nan 0.000 0.477 227 W N 0.297 121.607 121.300 0.017 0.000 2.338 227 W HA -0.157 4.495 4.660 -0.013 0.000 0.304 227 W C 1.977 178.566 176.519 0.116 0.000 1.212 227 W CA 1.238 58.696 57.345 0.188 0.000 1.264 227 W CB -0.193 29.499 29.460 0.387 0.000 1.142 227 W HN 0.124 nan 8.180 nan 0.000 0.512 228 L N -0.226 121.247 121.223 0.415 0.000 2.072 228 L HA -0.174 4.162 4.340 -0.007 0.000 0.205 228 L C 2.313 179.253 176.870 0.117 0.000 1.079 228 L CA 1.237 56.233 54.840 0.261 0.000 0.752 228 L CB -0.889 41.314 42.059 0.240 0.000 0.906 228 L HN -0.070 nan 8.230 nan 0.000 0.436 229 K N -0.186 120.244 120.400 0.051 0.000 2.032 229 K HA -0.157 4.158 4.320 -0.007 0.000 0.209 229 K C 2.346 178.920 176.600 -0.044 0.000 1.048 229 K CA 1.228 57.502 56.287 -0.022 0.000 0.927 229 K CB -0.101 32.347 32.500 -0.088 0.000 0.712 229 K HN 0.201 nan 8.250 nan 0.000 0.441 230 R N 0.669 121.114 120.500 -0.091 0.000 2.075 230 R HA -0.057 4.279 4.340 -0.007 0.000 0.232 230 R C 2.345 178.634 176.300 -0.017 0.000 1.126 230 R CA 1.176 57.224 56.100 -0.087 0.000 0.963 230 R CB -0.570 29.628 30.300 -0.170 0.000 0.858 230 R HN 0.280 nan 8.270 nan 0.000 0.435 231 I N 0.497 121.076 120.570 0.015 0.000 2.226 231 I HA -0.268 3.898 4.170 -0.007 0.000 0.245 231 I C 2.695 178.849 176.117 0.061 0.000 1.100 231 I CA 1.079 62.390 61.300 0.019 0.000 1.374 231 I CB -0.238 37.765 38.000 0.005 0.000 1.057 231 I HN 0.033 nan 8.210 nan 0.000 0.413 232 R N 1.647 122.177 120.500 0.049 0.000 2.083 232 R HA -0.191 4.145 4.340 -0.007 0.000 0.237 232 R C 2.065 178.389 176.300 0.041 0.000 1.137 232 R CA 1.724 57.849 56.100 0.041 0.000 0.951 232 R CB -0.246 30.071 30.300 0.029 0.000 0.851 232 R HN 0.030 nan 8.270 nan 0.000 0.434 233 K N 0.186 120.605 120.400 0.030 0.000 2.057 233 K HA -0.017 4.298 4.320 -0.007 0.000 0.207 233 K C 1.983 178.616 176.600 0.055 0.000 1.049 233 K CA 1.680 57.985 56.287 0.031 0.000 0.931 233 K CB -0.396 32.110 32.500 0.011 0.000 0.714 233 K HN 0.241 nan 8.250 nan 0.000 0.440 234 I N -0.097 120.521 120.570 0.080 0.000 2.226 234 I HA -0.362 3.804 4.170 -0.007 0.000 0.245 234 I C 2.090 178.280 176.117 0.122 0.000 1.100 234 I CA 0.985 62.361 61.300 0.125 0.000 1.374 234 I CB -0.254 37.876 38.000 0.217 0.000 1.057 234 I HN 0.136 nan 8.210 nan 0.000 0.413 235 C N 0.620 119.991 119.300 0.118 0.000 2.432 235 C HA -0.176 4.280 4.460 -0.007 0.000 0.277 235 C C 2.486 177.529 174.990 0.087 0.000 1.249 235 C CA 0.842 59.922 59.018 0.104 0.000 1.725 235 C CB -1.023 26.770 27.740 0.089 0.000 2.028 235 C HN 0.526 nan 8.230 nan 0.000 0.477 236 D N 0.190 120.631 120.400 0.068 0.000 2.104 236 D HA -0.167 4.469 4.640 -0.007 0.000 0.194 236 D C 2.245 178.584 176.300 0.065 0.000 0.994 236 D CA 1.222 55.258 54.000 0.059 0.000 0.830 236 D CB -0.576 40.249 40.800 0.041 0.000 0.959 236 D HN 0.516 nan 8.370 nan 0.000 0.452 237 R N 0.709 121.247 120.500 0.063 0.000 2.081 237 R HA -0.125 4.211 4.340 -0.007 0.000 0.235 237 R C 1.500 177.838 176.300 0.063 0.000 1.131 237 R CA 1.216 57.350 56.100 0.058 0.000 0.960 237 R CB 0.155 30.488 30.300 0.055 0.000 0.856 237 R HN 0.081 nan 8.270 nan 0.000 0.436 238 E N -0.904 119.339 120.200 0.071 0.000 2.442 238 E HA 0.054 4.400 4.350 -0.007 0.000 0.195 238 E C 0.949 177.602 176.600 0.088 0.000 1.030 238 E CA 0.806 57.243 56.400 0.062 0.000 0.869 238 E CB 0.587 30.316 29.700 0.048 0.000 0.857 238 E HN 0.616 nan 8.360 nan 0.000 0.505 239 G N 2.006 110.883 108.800 0.128 0.000 2.160 239 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.244 239 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.244 239 G C 0.231 175.338 174.900 0.346 0.000 1.022 239 G CA 0.225 45.456 45.100 0.218 0.000 0.741 239 G HN 0.235 nan 8.290 nan 0.000 0.508 240 I N 0.406 121.113 120.570 0.228 0.000 2.499 240 I HA 0.410 4.576 4.170 -0.007 0.000 0.296 240 I C 1.134 177.368 176.117 0.195 0.000 0.992 240 I CA -1.002 60.448 61.300 0.251 0.000 1.297 240 I CB 1.178 39.232 38.000 0.091 0.000 1.410 240 I HN -0.037 nan 8.210 nan 0.000 0.507 241 L N 5.531 126.874 121.223 0.200 0.000 2.371 241 L HA 0.264 4.599 4.340 -0.007 0.000 0.272 241 L C -0.443 176.440 176.870 0.023 0.000 1.124 241 L CA -0.486 54.367 54.840 0.022 0.000 0.816 241 L CB 0.866 42.879 42.059 -0.076 0.000 1.129 241 L HN 0.371 nan 8.230 nan 0.000 0.448 242 L N 4.681 125.895 121.223 -0.015 0.000 2.287 242 L HA 0.518 4.854 4.340 -0.007 0.000 0.287 242 L C -0.525 176.322 176.870 -0.038 0.000 1.022 242 L CA 0.065 54.902 54.840 -0.006 0.000 0.814 242 L CB 1.108 43.169 42.059 0.003 0.000 1.217 242 L HN 0.339 nan 8.230 nan 0.000 0.420 243 I N 5.410 125.960 120.570 -0.034 0.000 2.321 243 I HA 0.547 4.713 4.170 -0.007 0.000 0.291 243 I C 0.094 176.174 176.117 -0.062 0.000 0.998 243 I CA -0.474 60.787 61.300 -0.065 0.000 1.227 243 I CB 1.618 39.570 38.000 -0.080 0.000 1.368 243 I HN 0.796 nan 8.210 nan 0.000 0.466 244 A N 4.886 127.673 122.820 -0.056 0.000 2.253 244 A HA 0.329 4.645 4.320 -0.007 0.000 0.316 244 A C -0.538 177.031 177.584 -0.025 0.000 1.327 244 A CA -0.497 51.527 52.037 -0.022 0.000 0.917 244 A CB 0.387 19.375 19.000 -0.020 0.000 1.162 244 A HN 0.660 nan 8.150 nan 0.000 0.535 245 D N 2.679 123.095 120.400 0.026 0.000 2.393 245 D HA 0.146 4.782 4.640 -0.007 0.000 0.232 245 D C 0.135 176.446 176.300 0.018 0.000 1.192 245 D CA 0.156 54.181 54.000 0.041 0.000 0.882 245 D CB 0.556 41.463 40.800 0.179 0.000 1.038 245 D HN 0.575 nan 8.370 nan 0.000 0.499 246 E N 3.726 123.915 120.200 -0.018 0.000 2.609 246 E HA 0.120 4.466 4.350 -0.007 0.000 0.208 246 E C 1.418 177.990 176.600 -0.047 0.000 1.013 246 E CA -0.194 56.188 56.400 -0.031 0.000 1.093 246 E CB 0.554 30.256 29.700 0.004 0.000 1.129 246 E HN 0.603 nan 8.360 nan 0.000 0.450 247 I N 0.791 121.327 120.570 -0.057 0.000 2.361 247 I HA -0.237 3.929 4.170 -0.007 0.000 0.251 247 I C 2.276 178.292 176.117 -0.169 0.000 1.133 247 I CA 1.211 62.480 61.300 -0.053 0.000 1.413 247 I CB 0.067 38.044 38.000 -0.038 0.000 1.073 247 I HN 0.149 nan 8.210 nan 0.000 0.424 248 A N -0.021 122.572 122.820 -0.379 0.000 2.014 248 A HA -0.051 4.265 4.320 -0.007 0.000 0.210 248 A C 2.266 179.508 177.584 -0.569 0.000 1.188 248 A CA 1.144 52.664 52.037 -0.861 0.000 0.731 248 A CB -0.644 17.407 19.000 -1.581 0.000 0.858 248 A HN 0.416 nan 8.150 nan 0.000 0.464 249 T N -2.431 111.943 114.554 -0.301 0.000 3.081 249 T HA 0.310 4.656 4.350 -0.007 0.000 0.255 249 T C 1.134 175.799 174.700 -0.057 0.000 1.113 249 T CA 0.500 62.536 62.100 -0.107 0.000 1.082 249 T CB -0.397 68.442 68.868 -0.047 0.000 0.939 249 T HN 0.400 nan 8.240 nan 0.000 0.506 250 G N 0.610 109.357 108.800 -0.088 0.000 2.667 250 G HA2 0.385 4.341 3.960 -0.007 0.000 0.250 250 G HA3 0.385 4.341 3.960 -0.007 0.000 0.250 250 G C -0.291 174.402 174.900 -0.346 0.000 1.212 250 G CA -0.787 44.138 45.100 -0.291 0.000 0.874 250 G HN 0.388 nan 8.290 nan 0.000 0.561 251 F N -0.950 118.677 119.950 -0.539 0.000 3.039 251 F HA -0.199 4.328 4.527 0.000 0.000 0.287 251 F C 1.771 177.274 175.800 -0.495 0.000 0.956 251 F CA 1.402 59.066 58.000 -0.560 0.000 0.971 251 F CB -1.584 37.239 39.000 -0.296 0.000 0.943 251 F HN 1.657 nan 8.300 nan 0.000 0.766 252 G N -1.118 107.338 108.800 -0.573 0.000 2.217 252 G HA2 -0.438 3.517 3.960 -0.007 0.000 0.246 252 G HA3 -0.438 3.517 3.960 -0.007 0.000 0.246 252 G C 0.989 175.832 174.900 -0.095 0.000 0.990 252 G CA 0.611 45.344 45.100 -0.612 0.000 0.627 252 G HN 0.648 nan 8.290 nan 0.000 0.522 253 R N 1.412 121.984 120.500 0.120 0.000 2.103 253 R HA -0.065 4.271 4.340 -0.007 0.000 0.242 253 R C 2.733 179.155 176.300 0.204 0.000 1.142 253 R CA 2.986 59.251 56.100 0.275 0.000 0.960 253 R CB -0.938 29.605 30.300 0.405 0.000 0.858 253 R HN 0.761 nan 8.270 nan 0.000 0.439 254 T N -4.033 110.630 114.554 0.181 0.000 3.129 254 T HA 0.297 4.642 4.350 -0.007 0.000 0.251 254 T C 1.260 176.108 174.700 0.247 0.000 1.117 254 T CA 0.454 62.683 62.100 0.216 0.000 1.034 254 T CB 0.424 69.446 68.868 0.256 0.000 0.968 254 T HN 0.426 nan 8.240 nan 0.000 0.526 255 G N 0.716 109.639 108.800 0.205 0.000 2.253 255 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.209 255 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.209 255 G C -0.075 174.972 174.900 0.245 0.000 0.997 255 G CA -0.246 44.982 45.100 0.214 0.000 0.640 255 G HN 0.635 nan 8.290 nan 0.000 0.496 256 K N -0.391 120.089 120.400 0.134 0.000 2.340 256 K HA 0.658 4.974 4.320 -0.007 0.000 0.244 256 K C 0.929 177.498 176.600 -0.052 0.000 0.973 256 K CA -0.852 55.465 56.287 0.050 0.000 0.828 256 K CB 2.292 34.608 32.500 -0.307 0.000 1.226 256 K HN 0.036 nan 8.250 nan 0.000 0.437 257 L N 1.254 122.430 121.223 -0.078 0.000 2.012 257 L HA -0.014 4.322 4.340 -0.007 0.000 0.210 257 L C -0.178 176.133 176.870 -0.931 0.000 1.073 257 L CA 1.961 56.438 54.840 -0.605 0.000 0.748 257 L CB -0.021 41.821 42.059 -0.362 0.000 0.891 257 L HN 0.419 nan 8.230 nan 0.000 0.431 258 F N -2.077 117.766 119.950 -0.178 0.000 2.520 258 F HA 0.518 5.030 4.527 -0.025 0.000 0.322 258 F C 1.074 176.813 175.800 -0.102 0.000 1.103 258 F CA -0.382 57.508 58.000 -0.184 0.000 0.926 258 F CB 1.193 40.078 39.000 -0.193 0.000 1.154 258 F HN -0.142 nan 8.300 nan 0.000 0.453 259 A N 0.601 123.491 122.820 0.118 0.000 2.121 259 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 259 A C 1.914 179.608 177.584 0.184 0.000 1.154 259 A CA 1.339 53.494 52.037 0.197 0.000 0.679 259 A CB -1.146 17.957 19.000 0.172 0.000 0.795 259 A HN 0.906 nan 8.150 nan 0.000 0.458 260 C N -0.346 119.029 119.300 0.124 0.000 2.419 260 C HA -0.101 4.355 4.460 -0.007 0.000 0.281 260 C C 2.458 177.492 174.990 0.074 0.000 1.336 260 C CA 1.121 60.195 59.018 0.093 0.000 1.770 260 C CB -1.287 26.481 27.740 0.045 0.000 1.929 260 C HN 0.674 nan 8.230 nan 0.000 0.509 261 E N -0.480 119.743 120.200 0.038 0.000 2.153 261 E HA -0.198 4.148 4.350 -0.007 0.000 0.194 261 E C 1.764 178.332 176.600 -0.052 0.000 0.988 261 E CA 0.838 57.224 56.400 -0.022 0.000 0.811 261 E CB -0.231 29.431 29.700 -0.063 0.000 0.746 261 E HN 0.745 nan 8.360 nan 0.000 0.466 262 H N -0.412 118.678 119.070 0.033 0.000 2.460 262 H HA -0.089 4.489 4.556 0.036 0.000 0.297 262 H C 1.549 176.885 175.328 0.014 0.000 1.103 262 H CA 1.452 57.508 56.048 0.013 0.000 1.292 262 H CB 0.138 29.896 29.762 -0.007 0.000 1.376 262 H HN 0.180 nan 8.280 nan 0.000 0.531 263 A N -0.008 122.890 122.820 0.129 0.000 2.431 263 A HA 0.126 4.442 4.320 -0.007 0.000 0.239 263 A C 0.482 178.094 177.584 0.046 0.000 1.230 263 A CA -0.131 51.956 52.037 0.083 0.000 0.928 263 A CB 0.406 19.466 19.000 0.100 0.000 1.006 263 A HN 0.332 nan 8.150 nan 0.000 0.520 264 E N -1.079 119.143 120.200 0.037 0.000 2.252 264 E HA -0.215 4.131 4.350 -0.007 0.000 0.218 264 E C -0.861 175.749 176.600 0.017 0.000 1.253 264 E CA 0.526 56.938 56.400 0.020 0.000 0.705 264 E CB -1.330 28.378 29.700 0.013 0.000 1.172 264 E HN 0.536 nan 8.360 nan 0.000 0.369 265 I N 0.154 120.737 120.570 0.022 0.000 2.740 265 I HA 0.587 4.753 4.170 -0.007 0.000 0.303 265 I C -0.405 175.712 176.117 0.000 0.000 1.044 265 I CA -0.417 60.892 61.300 0.016 0.000 1.064 265 I CB 1.954 39.974 38.000 0.034 0.000 1.249 265 I HN 0.164 nan 8.210 nan 0.000 0.433 266 A N 6.973 129.785 122.820 -0.014 0.000 2.330 266 A HA 0.886 5.202 4.320 -0.007 0.000 0.313 266 A C -2.690 174.869 177.584 -0.043 0.000 1.124 266 A CA -1.406 50.607 52.037 -0.040 0.000 0.774 266 A CB 0.704 19.676 19.000 -0.046 0.000 1.198 266 A HN 0.405 nan 8.150 nan 0.000 0.465 267 P HA 0.260 nan 4.420 nan 0.000 0.276 267 P C -0.358 176.890 177.300 -0.087 0.000 1.261 267 P CA -0.206 62.857 63.100 -0.062 0.000 0.800 267 P CB 1.089 32.746 31.700 -0.072 0.000 1.066 268 D N -0.477 119.865 120.400 -0.097 0.000 2.289 268 D HA 0.124 4.760 4.640 -0.007 0.000 0.207 268 D C 0.513 176.717 176.300 -0.160 0.000 0.966 268 D CA 1.174 55.091 54.000 -0.138 0.000 0.868 268 D CB 0.453 41.148 40.800 -0.174 0.000 0.943 268 D HN 0.313 nan 8.370 nan 0.000 0.514 269 I N 1.217 121.702 120.570 -0.141 0.000 2.534 269 I HA 0.207 4.372 4.170 -0.007 0.000 0.288 269 I C -1.327 174.712 176.117 -0.131 0.000 1.077 269 I CA -0.855 60.355 61.300 -0.149 0.000 1.051 269 I CB 2.901 40.807 38.000 -0.156 0.000 1.234 269 I HN -0.234 nan 8.210 nan 0.000 0.425 270 L N 6.996 128.135 121.223 -0.140 0.000 2.362 270 L HA 0.660 4.996 4.340 -0.007 0.000 0.275 270 L C -1.054 175.747 176.870 -0.116 0.000 0.998 270 L CA -0.057 54.696 54.840 -0.145 0.000 0.820 270 L CB 1.404 43.333 42.059 -0.216 0.000 1.270 270 L HN 0.661 nan 8.230 nan 0.000 0.415 271 C N 5.508 124.756 119.300 -0.088 0.000 2.355 271 C HA 0.733 5.189 4.460 -0.007 0.000 0.332 271 C C -0.169 174.809 174.990 -0.020 0.000 1.255 271 C CA -0.945 58.043 59.018 -0.050 0.000 1.792 271 C CB 0.547 28.259 27.740 -0.046 0.000 2.300 271 C HN 0.717 nan 8.230 nan 0.000 0.515 272 L N 2.527 123.768 121.223 0.031 0.000 2.370 272 L HA 0.898 5.234 4.340 -0.007 0.000 0.266 272 L C 0.550 177.507 176.870 0.146 0.000 1.002 272 L CA 0.020 54.929 54.840 0.115 0.000 0.818 272 L CB 2.036 44.222 42.059 0.211 0.000 1.325 272 L HN 0.918 nan 8.230 nan 0.000 0.418 273 G N -0.127 108.782 108.800 0.182 0.000 2.726 273 G HA2 0.333 4.288 3.960 -0.007 0.000 0.198 273 G HA3 0.333 4.288 3.960 -0.007 0.000 0.198 273 G C -0.429 174.553 174.900 0.136 0.000 1.195 273 G CA 0.109 45.285 45.100 0.126 0.000 0.951 273 G HN 0.581 nan 8.290 nan 0.000 0.532 274 K N -0.753 119.706 120.400 0.098 0.000 6.244 274 K HA -0.399 3.916 4.320 -0.007 0.000 0.320 274 K C 2.107 178.745 176.600 0.064 0.000 0.632 274 K CA 2.352 58.705 56.287 0.110 0.000 1.101 274 K CB -1.608 30.985 32.500 0.155 0.000 0.782 274 K HN 1.188 nan 8.250 nan 0.000 0.907 275 A N 1.215 124.081 122.820 0.077 0.000 2.209 275 A HA 0.043 4.359 4.320 -0.007 0.000 0.212 275 A C 2.020 179.423 177.584 -0.301 0.000 1.158 275 A CA 1.253 53.258 52.037 -0.052 0.000 0.742 275 A CB -0.339 18.670 19.000 0.015 0.000 0.790 275 A HN 0.410 nan 8.150 nan 0.000 0.472 276 L N 0.693 121.748 121.223 -0.281 0.000 2.043 276 L HA -0.153 4.182 4.340 -0.007 0.000 0.212 276 L C 2.352 178.998 176.870 -0.375 0.000 1.075 276 L CA 2.874 57.382 54.840 -0.553 0.000 0.752 276 L CB -0.804 41.192 42.059 -0.106 0.000 0.891 276 L HN 0.489 nan 8.230 nan 0.000 0.432 277 T N -3.744 110.694 114.554 -0.194 0.000 3.144 277 T HA 0.381 4.727 4.350 -0.007 0.000 0.249 277 T C 1.297 175.926 174.700 -0.119 0.000 1.089 277 T CA 0.198 62.218 62.100 -0.133 0.000 0.989 277 T CB -0.368 68.457 68.868 -0.072 0.000 0.992 277 T HN 0.717 nan 8.240 nan 0.000 0.540 278 G N 0.988 109.693 108.800 -0.159 0.000 2.160 278 G HA2 0.080 4.035 3.960 -0.007 0.000 0.251 278 G HA3 0.080 4.035 3.960 -0.007 0.000 0.251 278 G C 0.982 175.799 174.900 -0.138 0.000 1.008 278 G CA 0.149 45.172 45.100 -0.128 0.000 0.724 278 G HN 1.772 nan 8.290 nan 0.000 0.514 279 G N -1.423 107.316 108.800 -0.102 0.000 2.249 279 G HA2 -0.048 3.908 3.960 -0.007 0.000 0.273 279 G HA3 -0.048 3.908 3.960 -0.007 0.000 0.273 279 G C 1.305 176.186 174.900 -0.033 0.000 1.036 279 G CA 1.847 46.915 45.100 -0.054 0.000 0.824 279 G HN 2.173 nan 8.290 nan 0.000 0.504 280 T N -3.157 111.377 114.554 -0.032 0.000 3.031 280 T HA 0.516 4.862 4.350 -0.007 0.000 0.254 280 T C 1.090 175.789 174.700 -0.002 0.000 1.060 280 T CA 1.497 63.590 62.100 -0.012 0.000 1.135 280 T CB 0.036 68.891 68.868 -0.022 0.000 0.896 280 T HN 1.617 nan 8.240 nan 0.000 0.472 281 M N -0.808 118.787 119.600 -0.008 0.000 2.956 281 M HA 0.480 4.956 4.480 -0.007 0.000 0.272 281 M C -1.232 175.062 176.300 -0.009 0.000 1.132 281 M CA -0.932 54.361 55.300 -0.012 0.000 0.805 281 M CB 1.553 34.134 32.600 -0.031 0.000 1.639 281 M HN -0.169 nan 8.290 nan 0.000 0.520 282 T N 1.402 115.949 114.554 -0.013 0.000 2.907 282 T HA 0.694 5.040 4.350 -0.007 0.000 0.298 282 T C -1.164 173.530 174.700 -0.010 0.000 1.017 282 T CA -0.099 62.001 62.100 0.001 0.000 1.118 282 T CB 0.400 69.272 68.868 0.007 0.000 0.948 282 T HN 0.626 nan 8.240 nan 0.000 0.531 283 L N 3.645 124.873 121.223 0.008 0.000 2.789 283 L HA 0.642 4.978 4.340 -0.007 0.000 0.258 283 L C -1.079 175.811 176.870 0.035 0.000 0.966 283 L CA -0.169 54.677 54.840 0.010 0.000 0.916 283 L CB 1.932 43.986 42.059 -0.007 0.000 1.475 283 L HN 0.831 nan 8.230 nan 0.000 0.418 284 S N 1.883 117.612 115.700 0.048 0.000 2.671 284 S HA 1.061 5.527 4.470 -0.007 0.000 0.277 284 S C -1.169 173.479 174.600 0.080 0.000 1.165 284 S CA -0.181 58.062 58.200 0.072 0.000 0.822 284 S CB 1.875 65.119 63.200 0.073 0.000 1.150 284 S HN 1.759 nan 8.310 nan 0.000 0.479 285 A N 0.527 123.404 122.820 0.094 0.000 2.540 285 A HA 0.753 5.069 4.320 -0.007 0.000 0.297 285 A C -0.833 176.796 177.584 0.074 0.000 1.056 285 A CA -0.682 51.412 52.037 0.096 0.000 0.700 285 A CB 1.546 20.601 19.000 0.092 0.000 1.280 285 A HN 0.828 nan 8.150 nan 0.000 0.398 286 T N 2.623 117.230 114.554 0.087 0.000 2.791 286 T HA 0.571 4.917 4.350 -0.007 0.000 0.288 286 T C -0.638 174.056 174.700 -0.010 0.000 0.999 286 T CA -0.103 62.003 62.100 0.010 0.000 0.952 286 T CB 0.391 69.241 68.868 -0.031 0.000 0.938 286 T HN 0.420 nan 8.240 nan 0.000 0.444 287 L N 2.554 123.739 121.223 -0.063 0.000 2.334 287 L HA 0.826 5.161 4.340 -0.007 0.000 0.275 287 L C 0.660 177.459 176.870 -0.119 0.000 1.036 287 L CA -0.157 54.637 54.840 -0.077 0.000 0.807 287 L CB 2.034 44.035 42.059 -0.097 0.000 1.231 287 L HN 0.617 nan 8.230 nan 0.000 0.438 288 T N -0.858 113.625 114.554 -0.118 0.000 2.681 288 T HA 0.607 4.952 4.350 -0.007 0.000 0.296 288 T C -0.512 174.113 174.700 -0.124 0.000 1.157 288 T CA -0.054 61.956 62.100 -0.150 0.000 1.025 288 T CB 1.356 70.102 68.868 -0.204 0.000 1.441 288 T HN 0.767 nan 8.240 nan 0.000 0.504 289 T N -0.327 114.144 114.554 -0.139 0.000 2.862 289 T HA 0.456 4.802 4.350 -0.007 0.000 0.276 289 T C 1.181 175.830 174.700 -0.085 0.000 0.974 289 T CA -0.496 61.540 62.100 -0.106 0.000 0.966 289 T CB 1.028 69.829 68.868 -0.113 0.000 1.072 289 T HN 0.583 nan 8.240 nan 0.000 0.538 290 R N 0.216 120.681 120.500 -0.057 0.000 2.092 290 R HA -0.062 4.273 4.340 -0.007 0.000 0.231 290 R C 2.347 178.630 176.300 -0.029 0.000 1.119 290 R CA 1.708 57.786 56.100 -0.037 0.000 0.970 290 R CB -0.629 29.656 30.300 -0.025 0.000 0.864 290 R HN 0.877 nan 8.270 nan 0.000 0.440 291 E N -0.297 119.883 120.200 -0.033 0.000 2.058 291 E HA -0.155 4.191 4.350 -0.007 0.000 0.194 291 E C 1.688 178.314 176.600 0.043 0.000 0.997 291 E CA 2.023 58.423 56.400 0.001 0.000 0.801 291 E CB -0.356 29.340 29.700 -0.007 0.000 0.746 291 E HN 0.157 nan 8.360 nan 0.000 0.450 292 V N 0.902 120.777 119.914 -0.065 0.000 2.270 292 V HA -0.225 3.891 4.120 -0.007 0.000 0.245 292 V C 2.460 178.551 176.094 -0.005 0.000 1.043 292 V CA 1.962 64.212 62.300 -0.084 0.000 1.014 292 V CB -1.076 30.555 31.823 -0.321 0.000 0.645 292 V HN 0.498 nan 8.190 nan 0.000 0.447 293 A N -0.554 122.231 122.820 -0.058 0.000 1.902 293 A HA -0.238 4.078 4.320 -0.007 0.000 0.217 293 A C 2.175 179.762 177.584 0.004 0.000 1.181 293 A CA 1.930 53.942 52.037 -0.042 0.000 0.623 293 A CB -0.451 18.522 19.000 -0.044 0.000 0.818 293 A HN 0.639 nan 8.150 nan 0.000 0.443 294 E N -0.953 119.250 120.200 0.005 0.000 2.072 294 E HA -0.107 4.239 4.350 -0.007 0.000 0.190 294 E C 2.114 178.718 176.600 0.006 0.000 0.982 294 E CA 1.446 57.851 56.400 0.009 0.000 0.803 294 E CB -0.329 29.372 29.700 0.001 0.000 0.755 294 E HN 0.575 nan 8.360 nan 0.000 0.453 295 T N 1.754 116.312 114.554 0.006 0.000 2.665 295 T HA -0.186 4.160 4.350 -0.007 0.000 0.268 295 T C 1.990 176.670 174.700 -0.034 0.000 1.035 295 T CA 1.105 63.179 62.100 -0.043 0.000 1.151 295 T CB -0.264 68.548 68.868 -0.093 0.000 0.862 295 T HN 0.105 nan 8.240 nan 0.000 0.438 296 I N 0.828 121.412 120.570 0.023 0.000 2.127 296 I HA -0.200 3.966 4.170 -0.007 0.000 0.241 296 I C 2.722 178.873 176.117 0.057 0.000 1.075 296 I CA 1.142 62.474 61.300 0.053 0.000 1.334 296 I CB -0.348 37.713 38.000 0.101 0.000 1.040 296 I HN 0.172 nan 8.210 nan 0.000 0.405 297 S N 0.643 116.377 115.700 0.058 0.000 2.419 297 S HA -0.112 4.354 4.470 -0.007 0.000 0.233 297 S C 1.474 176.090 174.600 0.027 0.000 1.016 297 S CA 1.039 59.272 58.200 0.055 0.000 0.974 297 S CB -0.295 62.937 63.200 0.053 0.000 0.786 297 S HN 0.425 nan 8.310 nan 0.000 0.492 298 N N 1.201 119.907 118.700 0.009 0.000 2.398 298 N HA 0.122 4.858 4.740 -0.007 0.000 0.188 298 N C 0.755 176.259 175.510 -0.011 0.000 1.122 298 N CA 0.113 53.160 53.050 -0.004 0.000 0.866 298 N CB -0.111 38.366 38.487 -0.016 0.000 0.970 298 N HN 0.351 nan 8.380 nan 0.000 0.462 299 G N 0.421 109.218 108.800 -0.006 0.000 2.535 299 G HA2 0.086 4.042 3.960 -0.007 0.000 0.282 299 G HA3 0.086 4.042 3.960 -0.007 0.000 0.282 299 G C 0.723 175.624 174.900 0.002 0.000 1.350 299 G CA -0.335 44.760 45.100 -0.009 0.000 1.039 299 G HN 0.095 nan 8.290 nan 0.000 0.509 300 E N -0.402 119.800 120.200 0.002 0.000 2.153 300 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 300 E C 2.609 179.214 176.600 0.008 0.000 0.988 300 E CA 1.087 57.489 56.400 0.004 0.000 0.811 300 E CB -0.091 29.611 29.700 0.003 0.000 0.746 300 E HN 0.416 nan 8.360 nan 0.000 0.466 301 A N 0.525 123.353 122.820 0.014 0.000 2.066 301 A HA 0.115 4.431 4.320 -0.007 0.000 0.218 301 A C 2.044 179.640 177.584 0.020 0.000 1.157 301 A CA 1.040 53.086 52.037 0.015 0.000 0.670 301 A CB -0.621 18.390 19.000 0.018 0.000 0.804 301 A HN 0.363 nan 8.150 nan 0.000 0.453 302 G N -1.968 106.847 108.800 0.025 0.000 2.155 302 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.257 302 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.257 302 G C 0.476 175.404 174.900 0.046 0.000 0.983 302 G CA 0.735 45.852 45.100 0.028 0.000 0.676 302 G HN 2.179 nan 8.290 nan 0.000 0.528 303 C N -3.500 115.841 119.300 0.068 0.000 3.176 303 C HA 0.643 5.099 4.460 -0.007 0.000 0.343 303 C C -0.390 174.699 174.990 0.165 0.000 1.332 303 C CA -1.471 57.613 59.018 0.110 0.000 1.200 303 C CB 0.641 28.434 27.740 0.088 0.000 1.440 303 C HN 1.345 nan 8.230 nan 0.000 0.458 304 F N 2.902 122.891 119.950 0.066 0.000 2.445 304 F HA 0.641 5.165 4.527 -0.005 0.000 0.359 304 F C 0.564 176.418 175.800 0.089 0.000 1.101 304 F CA -1.105 56.928 58.000 0.056 0.000 1.177 304 F CB 0.915 39.940 39.000 0.042 0.000 1.110 304 F HN 0.601 nan 8.300 nan 0.000 0.522 305 M N 7.584 126.862 119.600 -0.537 0.000 3.237 305 M HA 0.149 4.625 4.480 -0.007 0.000 0.266 305 M C -1.075 174.887 176.300 -0.565 0.000 1.456 305 M CA 0.500 55.559 55.300 -0.403 0.000 1.593 305 M CB -1.545 30.923 32.600 -0.221 0.000 1.129 305 M HN 0.765 nan 8.290 nan 0.000 0.547 306 H N -0.817 117.924 119.070 -0.549 0.000 3.094 306 H HA 0.576 5.129 4.556 -0.006 0.000 0.335 306 H C -0.653 174.793 175.328 0.197 0.000 1.254 306 H CA -0.278 55.600 56.048 -0.283 0.000 1.240 306 H CB 1.776 31.152 29.762 -0.644 0.000 1.936 306 H HN 0.579 nan 8.280 nan 0.000 0.536 307 G N 3.933 112.955 108.800 0.370 0.000 3.288 307 G HA2 0.201 4.157 3.960 -0.007 0.000 0.285 307 G HA3 0.201 4.157 3.960 -0.007 0.000 0.285 307 G C -3.143 171.885 174.900 0.213 0.000 3.680 307 G CA -0.863 44.449 45.100 0.353 0.000 0.508 307 G HN 0.404 nan 8.290 nan 0.000 0.300 308 P HA 0.304 nan 4.420 nan 0.000 0.271 308 P C 1.397 178.766 177.300 0.115 0.000 1.218 308 P CA -0.178 63.035 63.100 0.189 0.000 0.780 308 P CB 1.011 32.862 31.700 0.252 0.000 0.901 309 T N 0.845 115.430 114.554 0.052 0.000 2.653 309 T HA -0.177 4.169 4.350 -0.007 0.000 0.268 309 T C 0.839 175.434 174.700 -0.176 0.000 1.035 309 T CA 1.707 63.746 62.100 -0.101 0.000 1.154 309 T CB -0.701 68.026 68.868 -0.235 0.000 0.862 309 T HN 0.366 nan 8.240 nan 0.000 0.441 310 F N 0.794 120.753 119.950 0.015 0.000 2.713 310 F HA 0.426 4.948 4.527 -0.007 0.000 0.294 310 F C 0.719 176.535 175.800 0.027 0.000 1.152 310 F CA -0.647 57.320 58.000 -0.055 0.000 1.385 310 F CB -0.670 38.189 39.000 -0.235 0.000 0.981 310 F HN 0.121 nan 8.300 nan 0.000 0.514 311 M N 0.383 120.063 119.600 0.133 0.000 2.260 311 M HA 0.225 4.701 4.480 -0.007 0.000 0.348 311 M C 1.347 177.488 176.300 -0.265 0.000 1.342 311 M CA 1.311 56.589 55.300 -0.036 0.000 1.040 311 M CB 0.190 32.776 32.600 -0.024 0.000 1.810 311 M HN 0.515 nan 8.290 nan 0.000 0.453 312 G N 3.387 111.918 108.800 -0.448 0.000 2.153 312 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.252 312 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.252 312 G C -0.013 174.805 174.900 -0.137 0.000 0.994 312 G CA 0.568 45.252 45.100 -0.692 0.000 0.698 312 G HN 1.011 nan 8.290 nan 0.000 0.521 313 N N 0.992 119.732 118.700 0.066 0.000 2.142 313 N HA 0.154 4.890 4.740 -0.007 0.000 0.282 313 N C -0.238 175.322 175.510 0.083 0.000 1.342 313 N CA -0.196 52.996 53.050 0.237 0.000 0.831 313 N CB 0.659 39.239 38.487 0.155 0.000 1.083 313 N HN 0.148 nan 8.380 nan 0.000 0.492 314 P HA -0.198 nan 4.420 nan 0.000 0.215 314 P C 1.486 178.754 177.300 -0.054 0.000 1.157 314 P CA 0.744 63.721 63.100 -0.205 0.000 0.874 314 P CB 0.088 31.549 31.700 -0.398 0.000 0.790 315 L N -0.239 120.975 121.223 -0.014 0.000 1.989 315 L HA -0.147 4.189 4.340 -0.007 0.000 0.211 315 L C 2.241 179.103 176.870 -0.014 0.000 1.071 315 L CA 2.362 57.196 54.840 -0.011 0.000 0.749 315 L CB -1.607 40.449 42.059 -0.005 0.000 0.890 315 L HN -0.104 nan 8.230 nan 0.000 0.431 316 A N -1.427 121.386 122.820 -0.013 0.000 1.933 316 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 316 A C 2.373 179.947 177.584 -0.017 0.000 1.175 316 A CA 1.757 53.781 52.037 -0.022 0.000 0.628 316 A CB -1.485 17.500 19.000 -0.026 0.000 0.814 316 A HN 0.663 nan 8.150 nan 0.000 0.444 317 C N -1.006 118.294 119.300 0.000 0.000 2.425 317 C HA 0.069 4.525 4.460 -0.007 0.000 0.277 317 C C 3.277 178.271 174.990 0.006 0.000 1.280 317 C CA 0.703 59.728 59.018 0.011 0.000 1.744 317 C CB -1.342 26.433 27.740 0.058 0.000 1.989 317 C HN 0.705 nan 8.230 nan 0.000 0.491 318 A N 0.487 123.309 122.820 0.002 0.000 1.930 318 A HA 0.124 4.440 4.320 -0.007 0.000 0.217 318 A C 2.348 179.920 177.584 -0.021 0.000 1.175 318 A CA 1.897 53.932 52.037 -0.003 0.000 0.627 318 A CB -0.752 18.245 19.000 -0.005 0.000 0.815 318 A HN 0.552 nan 8.150 nan 0.000 0.443 319 A N -0.058 122.744 122.820 -0.029 0.000 1.898 319 A HA 0.198 4.514 4.320 -0.007 0.000 0.216 319 A C 2.503 180.048 177.584 -0.065 0.000 1.181 319 A CA 1.959 53.969 52.037 -0.045 0.000 0.620 319 A CB -1.005 17.970 19.000 -0.041 0.000 0.819 319 A HN 1.008 nan 8.150 nan 0.000 0.442 320 A N 0.259 123.039 122.820 -0.065 0.000 1.902 320 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 320 A C 1.932 179.466 177.584 -0.083 0.000 1.181 320 A CA 1.794 53.772 52.037 -0.098 0.000 0.623 320 A CB -0.650 18.299 19.000 -0.085 0.000 0.818 320 A HN 0.531 nan 8.150 nan 0.000 0.443 321 N N 0.528 119.202 118.700 -0.043 0.000 2.104 321 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 321 N C 1.871 177.356 175.510 -0.042 0.000 1.024 321 N CA 1.673 54.708 53.050 -0.024 0.000 0.853 321 N CB -0.573 37.913 38.487 -0.001 0.000 1.008 321 N HN 0.478 nan 8.380 nan 0.000 0.424 322 A N 0.057 122.842 122.820 -0.058 0.000 1.898 322 A HA -0.093 4.223 4.320 -0.007 0.000 0.216 322 A C 2.458 179.950 177.584 -0.154 0.000 1.181 322 A CA 1.829 53.815 52.037 -0.086 0.000 0.620 322 A CB -0.850 18.104 19.000 -0.077 0.000 0.819 322 A HN 0.326 nan 8.150 nan 0.000 0.442 323 S N -0.334 115.274 115.700 -0.155 0.000 2.368 323 S HA -0.102 4.364 4.470 -0.007 0.000 0.225 323 S C 1.932 176.481 174.600 -0.085 0.000 1.030 323 S CA 1.482 59.593 58.200 -0.148 0.000 0.999 323 S CB -0.486 62.681 63.200 -0.055 0.000 0.844 323 S HN 0.490 nan 8.310 nan 0.000 0.459 324 L N 0.983 122.154 121.223 -0.086 0.000 2.141 324 L HA -0.011 4.325 4.340 -0.007 0.000 0.209 324 L C 2.917 179.791 176.870 0.007 0.000 1.094 324 L CA 1.093 55.913 54.840 -0.032 0.000 0.763 324 L CB -0.672 41.383 42.059 -0.007 0.000 0.908 324 L HN 0.414 nan 8.230 nan 0.000 0.437 325 A N 0.198 123.005 122.820 -0.021 0.000 2.015 325 A HA -0.118 4.198 4.320 -0.007 0.000 0.219 325 A C 2.186 179.767 177.584 -0.006 0.000 1.163 325 A CA 1.195 53.230 52.037 -0.002 0.000 0.646 325 A CB -0.516 18.475 19.000 -0.015 0.000 0.806 325 A HN 0.364 nan 8.150 nan 0.000 0.448 326 I N -0.519 120.003 120.570 -0.080 0.000 2.286 326 I HA -0.208 3.958 4.170 -0.007 0.000 0.245 326 I C 2.214 178.392 176.117 0.101 0.000 1.104 326 I CA 0.918 62.168 61.300 -0.084 0.000 1.397 326 I CB -0.261 37.477 38.000 -0.438 0.000 1.072 326 I HN 0.260 nan 8.210 nan 0.000 0.417 327 L N 0.272 121.586 121.223 0.152 0.000 2.141 327 L HA -0.181 4.155 4.340 -0.007 0.000 0.209 327 L C 2.364 179.428 176.870 0.325 0.000 1.094 327 L CA 1.234 56.243 54.840 0.282 0.000 0.763 327 L CB -0.575 41.537 42.059 0.087 0.000 0.908 327 L HN 0.256 nan 8.230 nan 0.000 0.437 328 E N -0.012 120.304 120.200 0.193 0.000 2.209 328 E HA -0.232 4.114 4.350 -0.007 0.000 0.196 328 E C 2.278 178.975 176.600 0.161 0.000 0.993 328 E CA 1.446 57.949 56.400 0.172 0.000 0.819 328 E CB -0.045 29.719 29.700 0.108 0.000 0.745 328 E HN 0.535 nan 8.360 nan 0.000 0.477 329 S N -0.621 115.168 115.700 0.149 0.000 2.400 329 S HA -0.133 4.333 4.470 -0.007 0.000 0.232 329 S C 1.856 176.510 174.600 0.089 0.000 1.025 329 S CA 1.166 59.430 58.200 0.108 0.000 0.993 329 S CB -0.323 62.937 63.200 0.101 0.000 0.808 329 S HN 0.445 nan 8.310 nan 0.000 0.478 330 G N 0.933 109.822 108.800 0.148 0.000 2.176 330 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.253 330 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.253 330 G C 0.402 175.138 174.900 -0.275 0.000 0.979 330 G CA 0.485 45.542 45.100 -0.073 0.000 0.641 330 G HN 0.534 nan 8.290 nan 0.000 0.530 331 D N 0.145 120.515 120.400 -0.049 0.000 2.221 331 D HA -0.091 4.545 4.640 -0.007 0.000 0.204 331 D C 2.281 178.549 176.300 -0.053 0.000 0.982 331 D CA 1.376 55.353 54.000 -0.038 0.000 0.857 331 D CB -0.444 40.401 40.800 0.075 0.000 0.934 331 D HN 0.868 nan 8.370 nan 0.000 0.475 332 W N 1.488 122.816 121.300 0.046 0.000 2.374 332 W HA -0.169 4.468 4.660 -0.039 0.000 0.288 332 W C 1.394 177.833 176.519 -0.133 0.000 1.218 332 W CA 0.492 57.823 57.345 -0.024 0.000 1.245 332 W CB -0.914 28.574 29.460 0.047 0.000 1.126 332 W HN 0.070 nan 8.180 nan 0.000 0.545 333 Q N 0.932 120.001 119.800 -1.218 0.000 2.030 333 Q HA -0.288 4.048 4.340 -0.007 0.000 0.204 333 Q C 2.308 178.046 176.000 -0.436 0.000 0.986 333 Q CA 2.273 57.413 55.803 -1.105 0.000 0.843 333 Q CB -0.562 27.497 28.738 -1.132 0.000 0.904 333 Q HN 0.211 nan 8.270 nan 0.000 0.420 334 Q N 0.696 120.305 119.800 -0.318 0.000 2.245 334 Q HA -0.106 4.230 4.340 -0.007 0.000 0.201 334 Q C 1.776 177.715 176.000 -0.101 0.000 0.955 334 Q CA 1.287 56.988 55.803 -0.169 0.000 0.870 334 Q CB 0.201 28.864 28.738 -0.126 0.000 0.945 334 Q HN 0.355 nan 8.270 nan 0.000 0.461 335 Q N -1.175 118.576 119.800 -0.081 0.000 2.084 335 Q HA -0.106 4.230 4.340 -0.007 0.000 0.202 335 Q C 1.951 177.931 176.000 -0.033 0.000 0.978 335 Q CA 1.650 57.446 55.803 -0.012 0.000 0.844 335 Q CB 0.104 28.881 28.738 0.067 0.000 0.898 335 Q HN 0.251 nan 8.270 nan 0.000 0.426 336 V N 0.616 120.474 119.914 -0.094 0.000 2.453 336 V HA -0.219 3.897 4.120 -0.007 0.000 0.247 336 V C 2.180 178.254 176.094 -0.034 0.000 1.048 336 V CA 1.609 63.854 62.300 -0.092 0.000 1.049 336 V CB -0.814 30.929 31.823 -0.133 0.000 0.672 336 V HN 0.379 nan 8.190 nan 0.000 0.457 337 A N 0.060 122.850 122.820 -0.051 0.000 1.902 337 A HA -0.250 4.065 4.320 -0.007 0.000 0.217 337 A C 1.988 179.560 177.584 -0.020 0.000 1.181 337 A CA 2.087 54.103 52.037 -0.035 0.000 0.623 337 A CB -0.590 18.372 19.000 -0.064 0.000 0.818 337 A HN 0.532 nan 8.150 nan 0.000 0.443 338 D N -0.097 120.291 120.400 -0.021 0.000 2.144 338 D HA -0.074 4.561 4.640 -0.007 0.000 0.200 338 D C 1.853 178.158 176.300 0.008 0.000 0.978 338 D CA 0.938 54.935 54.000 -0.006 0.000 0.833 338 D CB -0.339 40.458 40.800 -0.004 0.000 0.961 338 D HN 0.524 nan 8.370 nan 0.000 0.470 339 I N 1.068 121.647 120.570 0.015 0.000 2.163 339 I HA -0.250 3.916 4.170 -0.007 0.000 0.243 339 I C 2.489 178.621 176.117 0.025 0.000 1.085 339 I CA 1.145 62.462 61.300 0.028 0.000 1.347 339 I CB -0.176 37.853 38.000 0.048 0.000 1.044 339 I HN 0.008 nan 8.210 nan 0.000 0.408 340 E N 0.796 121.009 120.200 0.022 0.000 2.085 340 E HA -0.204 4.142 4.350 -0.007 0.000 0.194 340 E C 2.294 178.905 176.600 0.018 0.000 0.994 340 E CA 1.558 57.973 56.400 0.024 0.000 0.801 340 E CB 0.146 29.861 29.700 0.025 0.000 0.743 340 E HN 0.284 nan 8.360 nan 0.000 0.453 341 V N 1.083 121.004 119.914 0.012 0.000 2.261 341 V HA -0.290 3.826 4.120 -0.007 0.000 0.246 341 V C 2.612 178.713 176.094 0.012 0.000 1.047 341 V CA 2.299 64.604 62.300 0.010 0.000 1.015 341 V CB -0.692 31.134 31.823 0.005 0.000 0.642 341 V HN 0.389 nan 8.190 nan 0.000 0.446 342 Q N -0.475 119.332 119.800 0.013 0.000 2.084 342 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 342 Q C 2.253 178.262 176.000 0.014 0.000 0.978 342 Q CA 1.743 57.554 55.803 0.013 0.000 0.844 342 Q CB -0.144 28.602 28.738 0.014 0.000 0.898 342 Q HN 0.617 nan 8.270 nan 0.000 0.426 343 L N -0.072 121.160 121.223 0.016 0.000 2.046 343 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 343 L C 2.712 179.593 176.870 0.017 0.000 1.077 343 L CA 1.282 56.131 54.840 0.016 0.000 0.747 343 L CB -0.385 41.687 42.059 0.020 0.000 0.896 343 L HN 0.200 nan 8.230 nan 0.000 0.432 344 R N -0.138 120.372 120.500 0.017 0.000 2.073 344 R HA -0.222 4.114 4.340 -0.007 0.000 0.234 344 R C 2.252 178.561 176.300 0.015 0.000 1.134 344 R CA 1.818 57.928 56.100 0.016 0.000 0.952 344 R CB -0.289 30.020 30.300 0.015 0.000 0.850 344 R HN 0.411 nan 8.270 nan 0.000 0.433 345 E N 0.874 121.082 120.200 0.014 0.000 2.047 345 E HA -0.212 4.134 4.350 -0.007 0.000 0.191 345 E C 1.720 178.329 176.600 0.015 0.000 0.987 345 E CA 1.245 57.653 56.400 0.013 0.000 0.799 345 E CB 0.183 29.890 29.700 0.012 0.000 0.752 345 E HN 0.369 nan 8.360 nan 0.000 0.449 346 Q N -0.417 119.393 119.800 0.016 0.000 2.424 346 Q HA 0.078 4.414 4.340 -0.007 0.000 0.204 346 Q C 1.758 177.770 176.000 0.021 0.000 0.933 346 Q CA 0.286 56.099 55.803 0.018 0.000 0.929 346 Q CB 0.455 29.202 28.738 0.016 0.000 1.037 346 Q HN 0.343 nan 8.270 nan 0.000 0.511 347 L N -0.476 120.759 121.223 0.021 0.000 2.640 347 L HA 0.227 4.563 4.340 -0.007 0.000 0.230 347 L C 2.093 178.978 176.870 0.024 0.000 1.123 347 L CA -0.040 54.814 54.840 0.025 0.000 0.900 347 L CB -0.102 41.971 42.059 0.024 0.000 1.146 347 L HN 0.129 nan 8.230 nan 0.000 0.484 348 A N 1.541 124.374 122.820 0.020 0.000 1.917 348 A HA -0.136 4.180 4.320 -0.007 0.000 0.219 348 A C -0.182 177.413 177.584 0.018 0.000 1.182 348 A CA 1.688 53.736 52.037 0.018 0.000 0.633 348 A CB -1.646 17.363 19.000 0.016 0.000 0.819 348 A HN 0.261 nan 8.150 nan 0.000 0.448 349 P HA -0.075 nan 4.420 nan 0.000 0.221 349 P C 1.431 178.745 177.300 0.023 0.000 1.145 349 P CA 1.494 64.606 63.100 0.021 0.000 0.795 349 P CB -0.101 31.614 31.700 0.025 0.000 0.775 350 A N 0.179 123.015 122.820 0.028 0.000 2.067 350 A HA -0.159 4.157 4.320 -0.007 0.000 0.219 350 A C 1.978 179.572 177.584 0.017 0.000 1.158 350 A CA 0.910 52.965 52.037 0.030 0.000 0.661 350 A CB -0.939 18.085 19.000 0.040 0.000 0.801 350 A HN 0.139 nan 8.150 nan 0.000 0.452 351 R N 0.075 120.584 120.500 0.014 0.000 2.357 351 R HA -0.042 4.294 4.340 -0.007 0.000 0.202 351 R C -0.144 176.159 176.300 0.003 0.000 1.047 351 R CA 0.911 57.015 56.100 0.008 0.000 1.034 351 R CB -0.085 30.220 30.300 0.009 0.000 0.875 351 R HN 0.437 nan 8.270 nan 0.000 0.473 352 D N -0.199 120.203 120.400 0.004 0.000 2.433 352 D HA 0.119 4.755 4.640 -0.007 0.000 0.211 352 D C 0.051 176.346 176.300 -0.008 0.000 1.114 352 D CA 0.057 54.056 54.000 -0.001 0.000 0.837 352 D CB 0.676 41.477 40.800 0.002 0.000 0.984 352 D HN 0.126 nan 8.370 nan 0.000 0.505 353 A N 1.106 123.921 122.820 -0.008 0.000 2.327 353 A HA 0.286 4.602 4.320 -0.007 0.000 0.283 353 A C 1.298 178.856 177.584 -0.044 0.000 1.127 353 A CA -0.429 51.596 52.037 -0.019 0.000 0.810 353 A CB 0.692 19.689 19.000 -0.005 0.000 1.066 353 A HN 0.061 nan 8.150 nan 0.000 0.492 354 E N 1.927 122.089 120.200 -0.064 0.000 2.150 354 E HA -0.136 4.209 4.350 -0.007 0.000 0.193 354 E C 0.640 177.157 176.600 -0.137 0.000 0.985 354 E CA 0.855 57.203 56.400 -0.088 0.000 0.814 354 E CB -0.257 29.386 29.700 -0.095 0.000 0.752 354 E HN 0.602 nan 8.360 nan 0.000 0.466 355 M N 1.493 120.975 119.600 -0.196 0.000 2.568 355 M HA 0.179 4.655 4.480 -0.007 0.000 0.226 355 M C 0.018 176.178 176.300 -0.233 0.000 1.148 355 M CA 0.075 55.162 55.300 -0.355 0.000 1.007 355 M CB 0.180 32.349 32.600 -0.719 0.000 1.651 355 M HN -0.100 nan 8.290 nan 0.000 0.488 356 V N 0.344 120.193 119.914 -0.109 0.000 2.532 356 V HA 0.508 4.624 4.120 -0.007 0.000 0.295 356 V C 1.090 177.162 176.094 -0.037 0.000 1.041 356 V CA -0.169 62.100 62.300 -0.052 0.000 0.926 356 V CB 1.498 33.312 31.823 -0.016 0.000 0.992 356 V HN 0.378 nan 8.190 nan 0.000 0.457 357 A N 3.041 125.847 122.820 -0.023 0.000 2.035 357 A HA 0.360 4.676 4.320 -0.007 0.000 0.208 357 A C 0.473 178.053 177.584 -0.008 0.000 1.206 357 A CA 0.723 52.749 52.037 -0.017 0.000 0.773 357 A CB 0.132 19.121 19.000 -0.019 0.000 0.878 357 A HN 0.807 nan 8.150 nan 0.000 0.469 358 D N -2.563 117.836 120.400 -0.001 0.000 2.685 358 D HA 0.452 5.088 4.640 -0.007 0.000 0.236 358 D C -1.778 174.529 176.300 0.012 0.000 1.233 358 D CA -0.149 53.854 54.000 0.005 0.000 0.760 358 D CB 1.863 42.666 40.800 0.005 0.000 1.410 358 D HN -0.013 nan 8.370 nan 0.000 0.439 359 V N 2.794 122.717 119.914 0.015 0.000 2.588 359 V HA 0.759 4.874 4.120 -0.007 0.000 0.304 359 V C -0.609 175.497 176.094 0.020 0.000 1.042 359 V CA -0.696 61.616 62.300 0.020 0.000 0.877 359 V CB 1.751 33.586 31.823 0.021 0.000 0.996 359 V HN 0.666 nan 8.190 nan 0.000 0.425 360 R N 3.052 123.565 120.500 0.022 0.000 2.535 360 R HA 0.873 5.209 4.340 -0.007 0.000 0.274 360 R C -2.285 174.029 176.300 0.025 0.000 1.090 360 R CA -0.729 55.384 56.100 0.022 0.000 0.930 360 R CB 2.060 32.373 30.300 0.021 0.000 1.223 360 R HN 0.339 nan 8.270 nan 0.000 0.441 361 V N 3.401 123.328 119.914 0.023 0.000 2.709 361 V HA 0.602 4.718 4.120 -0.007 0.000 0.308 361 V C -1.228 174.879 176.094 0.022 0.000 1.062 361 V CA -0.881 61.434 62.300 0.026 0.000 0.901 361 V CB 1.926 33.763 31.823 0.025 0.000 1.003 361 V HN 0.716 nan 8.190 nan 0.000 0.425 362 L N 4.332 125.575 121.223 0.034 0.000 2.528 362 L HA 0.826 5.162 4.340 -0.007 0.000 0.267 362 L C 0.336 177.245 176.870 0.065 0.000 0.961 362 L CA 1.289 56.146 54.840 0.028 0.000 0.866 362 L CB 1.277 43.333 42.059 -0.005 0.000 1.248 362 L HN 1.063 nan 8.230 nan 0.000 0.404 363 G N 3.931 112.771 108.800 0.067 0.000 2.611 363 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.301 363 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.301 363 G C 0.513 175.460 174.900 0.078 0.000 1.233 363 G CA 0.379 45.529 45.100 0.084 0.000 0.993 363 G HN 1.814 nan 8.290 nan 0.000 0.553 364 A N 0.028 122.912 122.820 0.106 0.000 2.988 364 A HA 0.676 4.992 4.320 -0.007 0.000 0.288 364 A C 0.359 178.013 177.584 0.117 0.000 1.385 364 A CA 0.180 52.288 52.037 0.119 0.000 1.001 364 A CB -0.540 18.568 19.000 0.181 0.000 1.071 364 A HN 0.764 nan 8.150 nan 0.000 0.608 365 I N -0.014 120.612 120.570 0.093 0.000 2.447 365 I HA 0.541 4.707 4.170 -0.007 0.000 0.287 365 I C 0.277 176.425 176.117 0.051 0.000 1.023 365 I CA -0.596 60.743 61.300 0.066 0.000 1.083 365 I CB 2.350 40.413 38.000 0.105 0.000 1.245 365 I HN 0.238 nan 8.210 nan 0.000 0.434 366 G N 5.485 114.310 108.800 0.041 0.000 2.683 366 G HA2 0.664 4.620 3.960 -0.007 0.000 0.299 366 G HA3 0.664 4.620 3.960 -0.007 0.000 0.299 366 G C -1.287 173.647 174.900 0.056 0.000 1.432 366 G CA -0.425 44.698 45.100 0.037 0.000 0.978 366 G HN 0.311 nan 8.290 nan 0.000 0.513 367 V N 2.318 122.263 119.914 0.051 0.000 2.540 367 V HA 0.487 4.603 4.120 -0.007 0.000 0.302 367 V C -0.373 175.748 176.094 0.044 0.000 1.035 367 V CA -0.774 61.562 62.300 0.061 0.000 0.873 367 V CB 1.961 33.799 31.823 0.025 0.000 0.992 367 V HN 0.535 nan 8.190 nan 0.000 0.428 368 V N 4.115 124.061 119.914 0.054 0.000 2.304 368 V HA 0.335 4.451 4.120 -0.007 0.000 0.278 368 V C 0.168 176.292 176.094 0.050 0.000 1.018 368 V CA -0.477 61.854 62.300 0.052 0.000 0.814 368 V CB 1.294 33.159 31.823 0.070 0.000 1.021 368 V HN 0.958 nan 8.190 nan 0.000 0.440 369 E N 3.569 123.785 120.200 0.026 0.000 2.289 369 E HA 0.385 4.730 4.350 -0.007 0.000 0.278 369 E C 0.176 176.791 176.600 0.024 0.000 1.032 369 E CA -0.342 56.066 56.400 0.013 0.000 0.854 369 E CB 1.071 30.767 29.700 -0.007 0.000 1.046 369 E HN 0.783 nan 8.360 nan 0.000 0.409 370 T N 0.600 115.182 114.554 0.046 0.000 2.944 370 T HA 0.182 4.528 4.350 -0.007 0.000 0.284 370 T C 1.275 175.973 174.700 -0.004 0.000 1.010 370 T CA -0.127 61.985 62.100 0.020 0.000 1.025 370 T CB 1.507 70.454 68.868 0.131 0.000 1.079 370 T HN 0.527 nan 8.240 nan 0.000 0.516 371 T N -1.711 112.821 114.554 -0.038 0.000 2.985 371 T HA 0.068 4.414 4.350 -0.007 0.000 0.266 371 T C 0.285 174.967 174.700 -0.030 0.000 1.076 371 T CA 0.730 62.832 62.100 0.003 0.000 1.135 371 T CB -0.534 68.386 68.868 0.085 0.000 0.890 371 T HN 0.786 nan 8.240 nan 0.000 0.480 372 H N 0.979 119.996 119.070 -0.089 0.000 2.747 372 H HA 0.575 5.127 4.556 -0.007 0.000 0.371 372 H C -2.896 172.550 175.328 0.197 0.000 1.161 372 H CA -2.440 53.625 56.048 0.028 0.000 1.167 372 H CB 1.207 30.979 29.762 0.017 0.000 1.732 372 H HN -0.000 nan 8.280 nan 0.000 0.544 373 P HA -0.007 nan 4.420 nan 0.000 0.269 373 P C -0.264 177.231 177.300 0.324 0.000 1.209 373 P CA -0.343 62.908 63.100 0.252 0.000 0.776 373 P CB 0.447 32.244 31.700 0.161 0.000 0.876 374 V N -0.235 119.789 119.914 0.184 0.000 3.003 374 V HA 0.305 4.420 4.120 -0.007 0.000 0.305 374 V C 0.532 176.592 176.094 -0.056 0.000 1.078 374 V CA -0.649 61.599 62.300 -0.086 0.000 1.083 374 V CB 0.470 32.194 31.823 -0.167 0.000 1.039 374 V HN 0.472 nan 8.190 nan 0.000 0.481 375 N N 3.824 122.431 118.700 -0.155 0.000 2.521 375 N HA 0.196 4.932 4.740 -0.007 0.000 0.236 375 N C 0.779 176.254 175.510 -0.058 0.000 1.067 375 N CA -0.367 52.653 53.050 -0.051 0.000 0.939 375 N CB 0.929 39.398 38.487 -0.030 0.000 1.201 375 N HN 0.778 nan 8.380 nan 0.000 0.511 376 M N 2.076 121.672 119.600 -0.006 0.000 2.082 376 M HA -0.181 4.295 4.480 -0.007 0.000 0.258 376 M C 1.813 178.115 176.300 0.003 0.000 1.069 376 M CA 1.520 56.825 55.300 0.008 0.000 1.102 376 M CB -1.391 31.248 32.600 0.065 0.000 1.336 376 M HN 0.638 nan 8.290 nan 0.000 0.404 377 A N 0.014 122.849 122.820 0.025 0.000 1.873 377 A HA 0.021 4.337 4.320 -0.007 0.000 0.215 377 A C 2.424 180.021 177.584 0.023 0.000 1.186 377 A CA 2.213 54.276 52.037 0.045 0.000 0.616 377 A CB -0.968 18.059 19.000 0.044 0.000 0.823 377 A HN 0.496 nan 8.150 nan 0.000 0.442 378 A N -0.816 122.010 122.820 0.010 0.000 1.898 378 A HA 0.027 4.343 4.320 -0.007 0.000 0.216 378 A C 2.120 179.576 177.584 -0.215 0.000 1.181 378 A CA 1.678 53.730 52.037 0.026 0.000 0.620 378 A CB -0.569 18.532 19.000 0.168 0.000 0.819 378 A HN 0.616 nan 8.150 nan 0.000 0.442 379 L N -0.598 120.421 121.223 -0.341 0.000 2.093 379 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 379 L C 2.413 178.933 176.870 -0.584 0.000 1.085 379 L CA 2.446 56.837 54.840 -0.749 0.000 0.755 379 L CB -0.714 40.971 42.059 -0.624 0.000 0.904 379 L HN 0.461 nan 8.230 nan 0.000 0.435 380 Q N 0.117 119.764 119.800 -0.255 0.000 2.096 380 Q HA -0.266 4.070 4.340 -0.007 0.000 0.204 380 Q C 2.349 178.241 176.000 -0.180 0.000 0.982 380 Q CA 2.133 57.841 55.803 -0.159 0.000 0.850 380 Q CB -0.267 28.466 28.738 -0.008 0.000 0.901 380 Q HN 0.521 nan 8.270 nan 0.000 0.422 381 K N -1.075 119.278 120.400 -0.078 0.000 2.057 381 K HA -0.152 4.164 4.320 -0.007 0.000 0.206 381 K C 1.955 178.467 176.600 -0.146 0.000 1.050 381 K CA 1.170 57.444 56.287 -0.023 0.000 0.935 381 K CB -0.366 32.193 32.500 0.097 0.000 0.715 381 K HN 0.287 nan 8.250 nan 0.000 0.439 382 F N 1.064 120.743 119.950 -0.452 0.000 2.095 382 F HA -0.229 4.293 4.527 -0.007 0.000 0.298 382 F C 1.559 177.127 175.800 -0.386 0.000 1.104 382 F CA 1.515 59.181 58.000 -0.558 0.000 1.232 382 F CB -0.449 37.781 39.000 -1.283 0.000 0.987 382 F HN -0.047 nan 8.300 nan 0.000 0.475 383 F N 0.361 120.006 119.950 -0.507 0.000 2.102 383 F HA -0.175 4.349 4.527 -0.005 0.000 0.298 383 F C 2.538 178.063 175.800 -0.458 0.000 1.105 383 F CA 1.446 59.117 58.000 -0.549 0.000 1.239 383 F CB -1.579 37.168 39.000 -0.423 0.000 0.991 383 F HN -0.170 nan 8.300 nan 0.000 0.474 384 V N 0.099 119.888 119.914 -0.208 0.000 2.324 384 V HA -0.306 3.810 4.120 -0.007 0.000 0.250 384 V C 2.154 178.138 176.094 -0.182 0.000 1.060 384 V CA 2.128 64.301 62.300 -0.211 0.000 1.042 384 V CB -0.674 30.915 31.823 -0.390 0.000 0.650 384 V HN 0.356 nan 8.190 nan 0.000 0.450 385 E N -0.499 119.572 120.200 -0.215 0.000 2.268 385 E HA -0.189 4.157 4.350 -0.007 0.000 0.195 385 E C 2.033 178.497 176.600 -0.226 0.000 0.995 385 E CA 0.708 56.999 56.400 -0.182 0.000 0.836 385 E CB -0.073 29.538 29.700 -0.148 0.000 0.763 385 E HN 0.578 nan 8.360 nan 0.000 0.491 386 Q N -0.599 118.994 119.800 -0.346 0.000 2.403 386 Q HA 0.058 4.394 4.340 -0.007 0.000 0.203 386 Q C 1.015 176.916 176.000 -0.165 0.000 0.932 386 Q CA 0.691 56.319 55.803 -0.291 0.000 0.945 386 Q CB 1.002 29.474 28.738 -0.442 0.000 1.045 386 Q HN 0.389 nan 8.270 nan 0.000 0.511 387 G N 0.934 109.651 108.800 -0.138 0.000 2.160 387 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.244 387 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.244 387 G C 0.159 175.012 174.900 -0.079 0.000 1.022 387 G CA 0.423 45.468 45.100 -0.091 0.000 0.741 387 G HN 0.367 nan 8.290 nan 0.000 0.508 388 V N -4.167 115.691 119.914 -0.094 0.000 2.962 388 V HA 0.872 4.988 4.120 -0.007 0.000 0.313 388 V C -0.129 175.930 176.094 -0.059 0.000 1.099 388 V CA -1.599 60.642 62.300 -0.097 0.000 0.971 388 V CB 2.226 33.943 31.823 -0.177 0.000 1.028 388 V HN 0.685 nan 8.190 nan 0.000 0.430 389 W N 5.556 126.702 121.300 -0.256 0.000 2.322 389 W HA 0.713 5.368 4.660 -0.008 0.000 0.321 389 W C -1.928 174.383 176.519 -0.347 0.000 0.991 389 W CA -0.790 56.389 57.345 -0.276 0.000 1.448 389 W CB 1.289 30.603 29.460 -0.244 0.000 1.239 389 W HN 0.620 nan 8.180 nan 0.000 0.399 390 I N 5.918 125.885 120.570 -1.006 0.000 2.418 390 I HA 0.257 4.423 4.170 -0.007 0.000 0.287 390 I C -0.201 175.287 176.117 -1.048 0.000 1.008 390 I CA -0.862 59.798 61.300 -1.067 0.000 1.104 390 I CB 2.228 39.348 38.000 -1.466 0.000 1.264 390 I HN 0.184 nan 8.210 nan 0.000 0.438 391 R N 8.890 128.888 120.500 -0.838 0.000 2.312 391 R HA 0.482 4.818 4.340 -0.007 0.000 0.310 391 R C -2.657 173.526 176.300 -0.194 0.000 1.064 391 R CA -1.725 54.062 56.100 -0.522 0.000 0.983 391 R CB 0.787 30.863 30.300 -0.373 0.000 1.139 391 R HN 0.240 nan 8.270 nan 0.000 0.536 392 P HA 0.357 nan 4.420 nan 0.000 0.279 392 P C -1.168 176.304 177.300 0.287 0.000 1.276 392 P CA -0.378 62.760 63.100 0.062 0.000 0.801 392 P CB 0.698 32.442 31.700 0.073 0.000 1.127 393 F N -3.796 116.264 119.950 0.183 0.000 2.635 393 F HA 0.583 5.106 4.527 -0.008 0.000 0.314 393 F C 0.439 176.306 175.800 0.112 0.000 1.119 393 F CA -0.018 58.067 58.000 0.141 0.000 1.000 393 F CB 0.660 39.748 39.000 0.146 0.000 1.278 393 F HN 0.758 nan 8.300 nan 0.000 0.446 394 G N 3.272 112.229 108.800 0.262 0.000 2.660 394 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.321 394 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.321 394 G C 0.339 175.291 174.900 0.088 0.000 1.246 394 G CA 0.662 45.859 45.100 0.161 0.000 1.000 394 G HN 0.945 nan 8.290 nan 0.000 0.550 395 K N 0.360 120.777 120.400 0.027 0.000 2.576 395 K HA 0.476 4.792 4.320 -0.007 0.000 0.209 395 K C -0.081 176.513 176.600 -0.010 0.000 1.049 395 K CA -0.121 56.200 56.287 0.058 0.000 1.140 395 K CB 0.194 32.723 32.500 0.049 0.000 0.871 395 K HN 0.305 nan 8.250 nan 0.000 0.479 396 L N 1.426 122.566 121.223 -0.139 0.000 2.341 396 L HA 0.534 4.869 4.340 -0.007 0.000 0.278 396 L C -0.451 176.413 176.870 -0.011 0.000 1.005 396 L CA -0.811 53.934 54.840 -0.158 0.000 0.818 396 L CB 1.821 43.593 42.059 -0.478 0.000 1.259 396 L HN -0.002 nan 8.230 nan 0.000 0.418 397 I N 4.162 124.780 120.570 0.080 0.000 2.420 397 I HA 0.330 4.496 4.170 -0.007 0.000 0.282 397 I C -1.006 175.150 176.117 0.065 0.000 1.019 397 I CA -0.601 60.740 61.300 0.068 0.000 1.130 397 I CB 0.880 38.959 38.000 0.131 0.000 1.262 397 I HN 0.484 nan 8.210 nan 0.000 0.454 398 Y N 5.531 125.747 120.300 -0.139 0.000 2.576 398 Y HA 0.875 5.421 4.550 -0.007 0.000 0.346 398 Y C -1.713 174.085 175.900 -0.169 0.000 1.018 398 Y CA -1.581 56.436 58.100 -0.139 0.000 1.050 398 Y CB 1.368 39.744 38.460 -0.141 0.000 1.280 398 Y HN 0.235 nan 8.280 nan 0.000 0.474 399 L N 3.287 124.449 121.223 -0.102 0.000 2.386 399 L HA 0.637 4.973 4.340 -0.007 0.000 0.271 399 L C -0.939 175.881 176.870 -0.083 0.000 0.993 399 L CA -0.946 53.788 54.840 -0.178 0.000 0.819 399 L CB 2.235 44.215 42.059 -0.131 0.000 1.294 399 L HN 0.795 nan 8.230 nan 0.000 0.414 400 M N 4.697 124.223 119.600 -0.123 0.000 2.151 400 M HA 0.263 4.739 4.480 -0.007 0.000 0.229 400 M C -2.694 173.586 176.300 -0.035 0.000 1.029 400 M CA -1.141 54.106 55.300 -0.087 0.000 0.765 400 M CB 1.772 34.214 32.600 -0.263 0.000 1.969 400 M HN 0.193 nan 8.290 nan 0.000 0.352 401 P HA 0.406 nan 4.420 nan 0.000 0.276 401 P C -2.811 174.527 177.300 0.064 0.000 1.252 401 P CA -1.492 61.623 63.100 0.026 0.000 0.802 401 P CB -0.086 31.632 31.700 0.031 0.000 1.035 402 P HA -0.013 nan 4.420 nan 0.000 0.267 402 P C 0.717 178.102 177.300 0.142 0.000 1.200 402 P CA 0.369 63.447 63.100 -0.036 0.000 0.772 402 P CB -0.132 31.544 31.700 -0.040 0.000 0.855 403 Y N 1.931 122.252 120.300 0.035 0.000 2.403 403 Y HA -0.099 4.450 4.550 -0.002 0.000 0.291 403 Y C 1.854 177.809 175.900 0.092 0.000 1.143 403 Y CA 0.761 58.911 58.100 0.082 0.000 1.257 403 Y CB -1.395 37.140 38.460 0.124 0.000 0.984 403 Y HN 0.329 nan 8.280 nan 0.000 0.550 404 I N -2.393 118.318 120.570 0.236 0.000 3.684 404 I HA 0.142 4.308 4.170 -0.007 0.000 0.304 404 I C 0.856 177.045 176.117 0.119 0.000 1.278 404 I CA -0.072 61.332 61.300 0.173 0.000 1.272 404 I CB -0.244 37.856 38.000 0.168 0.000 1.029 404 I HN -0.090 nan 8.210 nan 0.000 0.458 405 I N 2.617 123.255 120.570 0.113 0.000 2.775 405 I HA -0.012 4.154 4.170 -0.007 0.000 0.290 405 I C 0.090 176.245 176.117 0.063 0.000 1.203 405 I CA 0.097 61.444 61.300 0.079 0.000 1.433 405 I CB 0.596 38.638 38.000 0.070 0.000 1.354 405 I HN 0.200 nan 8.210 nan 0.000 0.579 406 L N 9.059 130.310 121.223 0.046 0.000 2.417 406 L HA 0.185 4.521 4.340 -0.007 0.000 0.268 406 L C -1.504 175.383 176.870 0.027 0.000 1.158 406 L CA -1.327 53.534 54.840 0.035 0.000 0.819 406 L CB 0.196 42.271 42.059 0.026 0.000 1.112 406 L HN 0.513 nan 8.230 nan 0.000 0.458 407 P HA -0.251 nan 4.420 nan 0.000 0.216 407 P C 1.257 178.564 177.300 0.012 0.000 1.154 407 P CA 1.366 64.477 63.100 0.018 0.000 0.865 407 P CB 0.065 31.774 31.700 0.015 0.000 0.789 408 Q N -0.476 119.330 119.800 0.010 0.000 2.124 408 Q HA -0.208 4.128 4.340 -0.007 0.000 0.202 408 Q C 2.099 178.100 176.000 0.002 0.000 0.977 408 Q CA 1.284 57.091 55.803 0.006 0.000 0.850 408 Q CB -0.957 27.784 28.738 0.005 0.000 0.901 408 Q HN 0.321 nan 8.270 nan 0.000 0.429 409 Q N 0.609 120.411 119.800 0.004 0.000 2.083 409 Q HA -0.001 4.334 4.340 -0.007 0.000 0.198 409 Q C 2.226 178.221 176.000 -0.008 0.000 0.969 409 Q CA 1.075 56.877 55.803 -0.001 0.000 0.838 409 Q CB -0.029 28.714 28.738 0.009 0.000 0.900 409 Q HN 0.413 nan 8.270 nan 0.000 0.436 410 L N 0.615 121.838 121.223 0.001 0.000 2.083 410 L HA -0.255 4.081 4.340 -0.007 0.000 0.209 410 L C 2.254 179.118 176.870 -0.010 0.000 1.083 410 L CA 1.380 56.218 54.840 -0.004 0.000 0.752 410 L CB -0.119 41.945 42.059 0.009 0.000 0.899 410 L HN 0.371 nan 8.230 nan 0.000 0.433 411 Q N -0.685 119.113 119.800 -0.002 0.000 2.124 411 Q HA -0.223 4.113 4.340 -0.007 0.000 0.202 411 Q C 2.236 178.233 176.000 -0.004 0.000 0.977 411 Q CA 1.428 57.231 55.803 0.000 0.000 0.850 411 Q CB -0.009 28.732 28.738 0.005 0.000 0.901 411 Q HN 0.466 nan 8.270 nan 0.000 0.429 412 R N 0.173 120.665 120.500 -0.012 0.000 2.105 412 R HA -0.133 4.203 4.340 -0.007 0.000 0.239 412 R C 2.263 178.542 176.300 -0.035 0.000 1.135 412 R CA 1.094 57.182 56.100 -0.020 0.000 0.967 412 R CB -0.305 29.978 30.300 -0.029 0.000 0.861 412 R HN 0.243 nan 8.270 nan 0.000 0.442 413 L N -0.017 121.172 121.223 -0.056 0.000 2.005 413 L HA -0.159 4.177 4.340 -0.007 0.000 0.207 413 L C 2.788 179.618 176.870 -0.068 0.000 1.072 413 L CA 1.815 56.594 54.840 -0.103 0.000 0.744 413 L CB -1.007 40.980 42.059 -0.121 0.000 0.895 413 L HN 0.365 nan 8.230 nan 0.000 0.433 414 T N -2.291 112.244 114.554 -0.031 0.000 2.788 414 T HA -0.116 4.229 4.350 -0.007 0.000 0.268 414 T C 1.948 176.669 174.700 0.035 0.000 1.044 414 T CA 0.938 63.036 62.100 -0.002 0.000 1.139 414 T CB -0.405 68.466 68.868 0.005 0.000 0.867 414 T HN 0.299 nan 8.240 nan 0.000 0.454 415 A N 2.008 124.850 122.820 0.037 0.000 1.902 415 A HA 0.311 4.627 4.320 -0.007 0.000 0.217 415 A C 2.855 180.513 177.584 0.125 0.000 1.181 415 A CA 1.939 54.016 52.037 0.067 0.000 0.623 415 A CB -1.442 17.589 19.000 0.051 0.000 0.818 415 A HN 0.770 nan 8.150 nan 0.000 0.443 416 A N -0.553 122.342 122.820 0.126 0.000 1.902 416 A HA -0.009 4.307 4.320 -0.007 0.000 0.217 416 A C 2.240 180.083 177.584 0.433 0.000 1.181 416 A CA 1.822 54.021 52.037 0.270 0.000 0.623 416 A CB -0.961 18.151 19.000 0.186 0.000 0.818 416 A HN 0.392 nan 8.150 nan 0.000 0.443 417 V N 1.047 121.117 119.914 0.261 0.000 2.295 417 V HA -0.283 3.832 4.120 -0.007 0.000 0.246 417 V C 2.357 178.586 176.094 0.225 0.000 1.049 417 V CA 2.141 64.599 62.300 0.263 0.000 1.024 417 V CB -0.960 30.919 31.823 0.092 0.000 0.648 417 V HN 0.568 nan 8.190 nan 0.000 0.447 418 N N 0.057 118.852 118.700 0.158 0.000 2.104 418 N HA -0.208 4.528 4.740 -0.007 0.000 0.190 418 N C 2.044 177.634 175.510 0.134 0.000 1.024 418 N CA 1.650 54.773 53.050 0.122 0.000 0.853 418 N CB -0.378 38.162 38.487 0.088 0.000 1.008 418 N HN 0.440 nan 8.380 nan 0.000 0.424 419 R N 0.864 121.471 120.500 0.178 0.000 2.096 419 R HA -0.006 4.330 4.340 -0.007 0.000 0.235 419 R C 1.958 178.307 176.300 0.082 0.000 1.127 419 R CA 1.248 57.447 56.100 0.166 0.000 0.968 419 R CB -0.131 30.346 30.300 0.294 0.000 0.861 419 R HN 0.153 nan 8.270 nan 0.000 0.440 420 A N 0.344 123.228 122.820 0.107 0.000 2.067 420 A HA -0.073 4.243 4.320 -0.007 0.000 0.219 420 A C 1.824 179.520 177.584 0.186 0.000 1.158 420 A CA 1.394 53.419 52.037 -0.021 0.000 0.661 420 A CB -0.116 18.850 19.000 -0.058 0.000 0.801 420 A HN 0.323 nan 8.150 nan 0.000 0.452 421 V N -3.883 116.149 119.914 0.196 0.000 3.542 421 V HA 0.104 4.220 4.120 -0.007 0.000 0.296 421 V C 1.420 177.557 176.094 0.071 0.000 1.364 421 V CA 0.280 62.705 62.300 0.208 0.000 1.118 421 V CB -0.144 31.771 31.823 0.154 0.000 0.972 421 V HN 0.318 nan 8.190 nan 0.000 0.430 422 Q N 2.703 122.532 119.800 0.048 0.000 2.167 422 Q HA 0.041 4.377 4.340 -0.007 0.000 0.202 422 Q C 0.547 176.521 176.000 -0.044 0.000 0.970 422 Q CA 1.812 57.612 55.803 -0.005 0.000 0.855 422 Q CB -0.016 28.718 28.738 -0.007 0.000 0.911 422 Q HN 1.062 nan 8.270 nan 0.000 0.438 423 D N -2.788 117.582 120.400 -0.050 0.000 2.759 423 D HA 0.114 4.749 4.640 -0.007 0.000 0.321 423 D C -0.139 176.124 176.300 -0.062 0.000 1.267 423 D CA -0.619 53.326 54.000 -0.092 0.000 0.933 423 D CB 0.059 40.793 40.800 -0.110 0.000 1.431 423 D HN -0.216 nan 8.370 nan 0.000 0.504 424 E N -0.815 119.325 120.200 -0.100 0.000 2.516 424 E HA -0.039 4.307 4.350 -0.007 0.000 0.199 424 E C 0.985 177.583 176.600 -0.004 0.000 1.069 424 E CA 0.686 57.064 56.400 -0.037 0.000 0.876 424 E CB -0.285 29.339 29.700 -0.127 0.000 0.843 424 E HN 0.428 nan 8.360 nan 0.000 0.530 425 T N 0.991 115.419 114.554 -0.209 0.000 2.620 425 T HA -0.205 4.141 4.350 -0.007 0.000 0.267 425 T C 0.945 175.341 174.700 -0.507 0.000 1.044 425 T CA 1.302 63.107 62.100 -0.492 0.000 1.161 425 T CB -0.258 68.047 68.868 -0.937 0.000 0.862 425 T HN 0.176 nan 8.240 nan 0.000 0.438 426 F N 0.282 120.104 119.950 -0.213 0.000 2.664 426 F HA 0.428 4.951 4.527 -0.007 0.000 0.301 426 F C 0.017 175.385 175.800 -0.721 0.000 1.126 426 F CA -1.296 56.419 58.000 -0.475 0.000 1.373 426 F CB -0.742 37.866 39.000 -0.653 0.000 1.042 426 F HN 0.039 nan 8.300 nan 0.000 0.535 427 F N -2.427 117.522 119.950 -0.002 0.000 2.556 427 F HA 0.500 5.023 4.527 -0.008 0.000 0.327 427 F C 1.267 177.070 175.800 0.006 0.000 1.059 427 F CA -0.872 57.130 58.000 0.003 0.000 0.953 427 F CB 1.088 40.053 39.000 -0.057 0.000 1.227 427 F HN -0.008 nan 8.300 nan 0.000 0.478 428 C N -0.251 119.201 119.300 0.252 0.000 5.885 428 C HA -0.251 4.205 4.460 -0.007 0.000 0.328 428 C C 0.070 175.119 174.990 0.098 0.000 2.433 428 C CA 0.582 59.705 59.018 0.174 0.000 2.197 428 C CB -1.510 26.326 27.740 0.159 0.000 3.236 428 C HN 0.947 nan 8.230 nan 0.000 0.260 429 Q N 0.000 119.838 119.800 0.063 0.000 2.315 429 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 429 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 429 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 429 Q HN 0.000 nan 8.270 nan 0.000 0.481