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 1mg2_1_A DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.591 176.600 -0.014 0.000 1.382 5 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 5 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 6 A N 2.205 125.015 122.820 -0.017 0.000 2.350 6 A HA 0.380 4.687 4.320 -0.022 0.000 0.293 6 A C -0.278 177.288 177.584 -0.030 0.000 1.231 6 A CA 0.059 52.084 52.037 -0.019 0.000 0.883 6 A CB 0.133 19.123 19.000 -0.017 0.000 1.133 6 A HN 0.207 nan 8.150 nan 0.000 0.533 7 E N 1.693 121.877 120.200 -0.027 0.000 2.227 7 E HA 0.473 4.809 4.350 -0.022 0.000 0.268 7 E C -0.070 176.510 176.600 -0.035 0.000 0.907 7 E CA -0.805 55.573 56.400 -0.036 0.000 0.786 7 E CB 1.645 31.327 29.700 -0.030 0.000 1.191 7 E HN 0.698 nan 8.360 nan 0.000 0.411 8 T N -0.989 113.537 114.554 -0.047 0.000 2.849 8 T HA -0.010 4.326 4.350 -0.022 0.000 0.284 8 T C 1.064 175.743 174.700 -0.034 0.000 1.004 8 T CA -0.574 61.500 62.100 -0.044 0.000 1.021 8 T CB 1.509 70.335 68.868 -0.069 0.000 1.013 8 T HN 0.451 nan 8.240 nan 0.000 0.527 9 Q N 1.323 121.108 119.800 -0.025 0.000 2.135 9 Q HA -0.075 4.252 4.340 -0.022 0.000 0.204 9 Q C 2.271 178.254 176.000 -0.028 0.000 0.981 9 Q CA 2.387 58.177 55.803 -0.022 0.000 0.856 9 Q CB -1.110 27.617 28.738 -0.018 0.000 0.902 9 Q HN 0.915 nan 8.270 nan 0.000 0.425 10 A N 0.763 123.562 122.820 -0.035 0.000 1.858 10 A HA -0.259 4.048 4.320 -0.022 0.000 0.216 10 A C 2.037 179.599 177.584 -0.037 0.000 1.190 10 A CA 1.862 53.877 52.037 -0.036 0.000 0.617 10 A CB -0.966 18.008 19.000 -0.044 0.000 0.827 10 A HN 0.710 nan 8.150 nan 0.000 0.443 11 Q N -0.731 119.043 119.800 -0.044 0.000 2.364 11 Q HA -0.131 4.196 4.340 -0.022 0.000 0.207 11 Q C 1.665 177.645 176.000 -0.033 0.000 0.970 11 Q CA 1.603 57.380 55.803 -0.042 0.000 0.888 11 Q CB -0.242 28.464 28.738 -0.053 0.000 0.951 11 Q HN 0.776 nan 8.270 nan 0.000 0.469 12 E N 0.417 120.599 120.200 -0.029 0.000 2.112 12 E HA -0.087 4.249 4.350 -0.022 0.000 0.190 12 E C 1.437 178.025 176.600 -0.020 0.000 0.979 12 E CA 1.453 57.839 56.400 -0.023 0.000 0.814 12 E CB 0.246 29.933 29.700 -0.020 0.000 0.762 12 E HN 0.433 nan 8.360 nan 0.000 0.460 13 T N 0.913 115.454 114.554 -0.021 0.000 2.777 13 T HA -0.151 4.185 4.350 -0.022 0.000 0.266 13 T C 1.756 176.445 174.700 -0.018 0.000 1.040 13 T CA 1.252 63.341 62.100 -0.018 0.000 1.141 13 T CB -0.133 68.723 68.868 -0.019 0.000 0.868 13 T HN 0.226 nan 8.240 nan 0.000 0.444 14 Q N 0.490 120.277 119.800 -0.021 0.000 2.020 14 Q HA -0.020 4.306 4.340 -0.022 0.000 0.202 14 Q C 2.797 178.786 176.000 -0.018 0.000 0.982 14 Q CA 1.427 57.218 55.803 -0.020 0.000 0.838 14 Q CB -0.598 28.125 28.738 -0.025 0.000 0.899 14 Q HN 0.569 nan 8.270 nan 0.000 0.423 15 G N 0.860 109.648 108.800 -0.019 0.000 2.469 15 G HA2 -0.308 3.639 3.960 -0.022 0.000 0.220 15 G HA3 -0.308 3.639 3.960 -0.022 0.000 0.220 15 G C 1.280 176.172 174.900 -0.014 0.000 1.136 15 G CA 0.881 45.970 45.100 -0.017 0.000 0.759 15 G HN 0.298 nan 8.290 nan 0.000 0.562 16 Q N -0.041 119.751 119.800 -0.014 0.000 2.083 16 Q HA 0.152 4.479 4.340 -0.022 0.000 0.198 16 Q C 3.028 179.022 176.000 -0.011 0.000 0.969 16 Q CA 1.054 56.850 55.803 -0.012 0.000 0.838 16 Q CB -0.214 28.517 28.738 -0.012 0.000 0.900 16 Q HN 0.463 nan 8.270 nan 0.000 0.436 17 A N 1.049 123.862 122.820 -0.011 0.000 1.933 17 A HA -0.124 4.183 4.320 -0.022 0.000 0.218 17 A C 2.257 179.835 177.584 -0.010 0.000 1.175 17 A CA 1.573 53.604 52.037 -0.010 0.000 0.628 17 A CB -0.737 18.256 19.000 -0.011 0.000 0.814 17 A HN 0.392 nan 8.150 nan 0.000 0.444 18 A N -0.171 122.643 122.820 -0.011 0.000 1.898 18 A HA 0.196 4.503 4.320 -0.022 0.000 0.216 18 A C 2.484 180.063 177.584 -0.008 0.000 1.181 18 A CA 1.937 53.969 52.037 -0.010 0.000 0.620 18 A CB -0.930 18.063 19.000 -0.011 0.000 0.819 18 A HN 1.009 nan 8.150 nan 0.000 0.442 19 A N -0.450 122.365 122.820 -0.008 0.000 1.898 19 A HA -0.114 4.192 4.320 -0.022 0.000 0.216 19 A C 2.170 179.750 177.584 -0.006 0.000 1.181 19 A CA 1.923 53.955 52.037 -0.007 0.000 0.620 19 A CB -0.425 18.571 19.000 -0.008 0.000 0.819 19 A HN 0.429 nan 8.150 nan 0.000 0.442 20 R N -0.048 120.448 120.500 -0.007 0.000 2.097 20 R HA -0.120 4.206 4.340 -0.022 0.000 0.236 20 R C 2.341 178.638 176.300 -0.005 0.000 1.135 20 R CA 2.014 58.110 56.100 -0.006 0.000 0.934 20 R CB -0.805 29.491 30.300 -0.006 0.000 0.846 20 R HN 0.459 nan 8.270 nan 0.000 0.431 21 A N -0.168 122.648 122.820 -0.006 0.000 1.902 21 A HA -0.070 4.236 4.320 -0.022 0.000 0.217 21 A C 2.314 179.895 177.584 -0.004 0.000 1.181 21 A CA 1.826 53.860 52.037 -0.005 0.000 0.623 21 A CB -1.006 17.991 19.000 -0.005 0.000 0.818 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 A N -0.203 122.614 122.820 -0.005 0.000 1.933 22 A HA 0.171 4.477 4.320 -0.022 0.000 0.218 22 A C 2.483 180.065 177.584 -0.004 0.000 1.175 22 A CA 2.056 54.090 52.037 -0.004 0.000 0.628 22 A CB -0.929 18.069 19.000 -0.005 0.000 0.814 22 A HN 1.018 nan 8.150 nan 0.000 0.444 23 A N -0.237 122.580 122.820 -0.004 0.000 1.898 23 A HA 0.222 4.529 4.320 -0.022 0.000 0.216 23 A C 2.482 180.064 177.584 -0.003 0.000 1.181 23 A CA 1.917 53.952 52.037 -0.004 0.000 0.620 23 A CB -0.932 18.066 19.000 -0.004 0.000 0.819 23 A HN 1.012 nan 8.150 nan 0.000 0.442 24 A N -0.071 122.747 122.820 -0.003 0.000 1.930 24 A HA -0.116 4.190 4.320 -0.022 0.000 0.217 24 A C 1.722 179.305 177.584 -0.003 0.000 1.175 24 A CA 1.761 53.796 52.037 -0.003 0.000 0.627 24 A CB -0.482 18.516 19.000 -0.003 0.000 0.815 24 A HN 0.442 nan 8.150 nan 0.000 0.443 25 D N -0.062 120.336 120.400 -0.003 0.000 2.097 25 D HA -0.129 4.497 4.640 -0.022 0.000 0.195 25 D C 1.935 178.234 176.300 -0.002 0.000 0.989 25 D CA 0.845 54.843 54.000 -0.002 0.000 0.827 25 D CB -0.418 40.381 40.800 -0.002 0.000 0.966 25 D HN 0.383 nan 8.370 nan 0.000 0.456 26 L N 0.646 121.868 121.223 -0.002 0.000 1.989 26 L HA -0.201 4.126 4.340 -0.022 0.000 0.211 26 L C 2.221 179.090 176.870 -0.002 0.000 1.071 26 L CA 1.594 56.433 54.840 -0.002 0.000 0.749 26 L CB -0.325 41.733 42.059 -0.002 0.000 0.890 26 L HN -0.016 nan 8.230 nan 0.000 0.431 27 A N -0.454 122.365 122.820 -0.002 0.000 1.978 27 A HA -0.151 4.155 4.320 -0.022 0.000 0.220 27 A C 2.207 179.790 177.584 -0.002 0.000 1.170 27 A CA 1.626 53.662 52.037 -0.002 0.000 0.636 27 A CB -0.637 18.362 19.000 -0.002 0.000 0.810 27 A HN 0.569 nan 8.150 nan 0.000 0.448 28 A N -2.200 120.620 122.820 -0.002 0.000 2.208 28 A HA 0.418 4.725 4.320 -0.022 0.000 0.209 28 A C 1.770 179.353 177.584 -0.001 0.000 1.161 28 A CA 1.210 53.246 52.037 -0.001 0.000 0.782 28 A CB -0.695 18.304 19.000 -0.001 0.000 0.816 28 A HN 1.855 nan 8.150 nan 0.000 0.477 29 G N -1.277 107.522 108.800 -0.001 0.000 2.159 29 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.227 29 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.227 29 G C 0.079 174.978 174.900 -0.001 0.000 0.986 29 G CA 0.182 45.282 45.100 -0.001 0.000 0.651 29 G HN 0.598 nan 8.290 nan 0.000 0.523 30 Q N 0.348 120.148 119.800 -0.001 0.000 2.394 30 Q HA 0.461 4.788 4.340 -0.022 0.000 0.248 30 Q C -0.629 175.371 176.000 -0.001 0.000 0.992 30 Q CA 0.063 55.865 55.803 -0.001 0.000 0.888 30 Q CB 0.644 29.382 28.738 -0.001 0.000 1.257 30 Q HN 0.296 nan 8.270 nan 0.000 0.462 31 D N 0.733 121.133 120.400 -0.001 0.000 2.269 31 D HA 0.228 4.855 4.640 -0.022 0.000 0.244 31 D C -1.085 175.214 176.300 -0.001 0.000 0.992 31 D CA -0.492 53.507 54.000 -0.001 0.000 0.894 31 D CB 1.230 42.029 40.800 -0.000 0.000 1.248 31 D HN 0.248 nan 8.370 nan 0.000 0.468 32 D N 1.184 121.584 120.400 -0.001 0.000 2.312 32 D HA 0.166 4.793 4.640 -0.022 0.000 0.252 32 D C -0.175 176.125 176.300 -0.000 0.000 1.150 32 D CA 0.236 54.235 54.000 -0.001 0.000 0.870 32 D CB 0.829 41.629 40.800 -0.001 0.000 1.153 32 D HN 0.246 nan 8.370 nan 0.000 0.457 33 E N 2.471 122.671 120.200 -0.000 0.000 2.873 33 E HA 0.246 4.583 4.350 -0.022 0.000 0.232 33 E C -2.216 174.385 176.600 0.000 0.000 1.123 33 E CA -1.545 54.855 56.400 0.000 0.000 0.809 33 E CB 1.086 30.787 29.700 0.001 0.000 1.366 33 E HN 0.152 nan 8.360 nan 0.000 0.400 34 P HA -0.074 nan 4.420 nan 0.000 0.263 34 P C -0.419 176.881 177.300 0.001 0.000 1.175 34 P CA 0.511 63.611 63.100 0.000 0.000 0.761 34 P CB 0.491 32.191 31.700 0.000 0.000 0.794 35 R N 1.431 121.931 120.500 0.001 0.000 2.810 35 R HA 0.640 4.967 4.340 -0.022 0.000 0.266 35 R C -1.136 175.165 176.300 0.002 0.000 1.061 35 R CA -1.080 55.021 56.100 0.002 0.000 0.943 35 R CB 0.959 31.260 30.300 0.003 0.000 1.237 35 R HN 0.177 nan 8.270 nan 0.000 0.459 36 I N 2.249 122.821 120.570 0.004 0.000 2.304 36 I HA 0.174 4.330 4.170 -0.022 0.000 0.291 36 I C -0.256 175.863 176.117 0.004 0.000 1.018 36 I CA -1.000 60.302 61.300 0.004 0.000 1.260 36 I CB 1.201 39.205 38.000 0.007 0.000 1.390 36 I HN 0.324 nan 8.210 nan 0.000 0.475 37 L N 6.981 128.205 121.223 0.002 0.000 2.472 37 L HA 0.229 4.556 4.340 -0.022 0.000 0.260 37 L C 0.461 177.333 176.870 0.003 0.000 1.209 37 L CA 0.311 55.151 54.840 0.001 0.000 0.817 37 L CB 0.103 42.160 42.059 -0.003 0.000 1.106 37 L HN 0.531 nan 8.230 nan 0.000 0.479 38 E N 0.261 120.463 120.200 0.003 0.000 2.212 38 E HA 0.610 4.946 4.350 -0.022 0.000 0.268 38 E C -0.891 175.709 176.600 0.001 0.000 0.902 38 E CA -1.035 55.369 56.400 0.007 0.000 0.779 38 E CB 1.792 31.499 29.700 0.012 0.000 1.172 38 E HN 0.679 nan 8.360 nan 0.000 0.409 39 A N 3.584 126.404 122.820 -0.001 0.000 2.386 39 A HA 0.375 4.682 4.320 -0.022 0.000 0.248 39 A C -2.056 175.524 177.584 -0.007 0.000 1.082 39 A CA -1.069 50.960 52.037 -0.012 0.000 0.789 39 A CB -0.259 18.728 19.000 -0.022 0.000 1.025 39 A HN 0.364 nan 8.150 nan 0.000 0.490 40 P HA 0.256 nan 4.420 nan 0.000 0.270 40 P C -0.067 177.232 177.300 -0.002 0.000 1.223 40 P CA 0.101 63.197 63.100 -0.007 0.000 0.785 40 P CB 0.461 32.153 31.700 -0.014 0.000 0.923 41 A N 3.706 126.531 122.820 0.007 0.000 2.561 41 A HA 0.231 4.537 4.320 -0.022 0.000 0.234 41 A C -1.639 175.954 177.584 0.014 0.000 1.055 41 A CA -0.756 51.292 52.037 0.017 0.000 0.756 41 A CB -1.464 17.548 19.000 0.020 0.000 0.986 41 A HN 0.458 nan 8.150 nan 0.000 0.505 42 P HA 0.262 nan 4.420 nan 0.000 0.268 42 P C -1.073 176.243 177.300 0.028 0.000 1.205 42 P CA 0.115 63.232 63.100 0.028 0.000 0.771 42 P CB 0.906 32.643 31.700 0.062 0.000 0.858 43 D N 0.463 120.877 120.400 0.024 0.000 2.652 43 D HA 0.418 5.045 4.640 -0.022 0.000 0.285 43 D C 1.015 177.341 176.300 0.043 0.000 1.173 43 D CA -0.894 53.124 54.000 0.030 0.000 0.981 43 D CB 0.085 40.898 40.800 0.022 0.000 1.440 43 D HN 0.167 nan 8.370 nan 0.000 0.485 44 A N -0.324 122.524 122.820 0.047 0.000 1.917 44 A HA -0.196 4.111 4.320 -0.022 0.000 0.219 44 A C 1.825 179.465 177.584 0.093 0.000 1.182 44 A CA 1.272 53.347 52.037 0.064 0.000 0.633 44 A CB -0.616 18.418 19.000 0.056 0.000 0.819 44 A HN 0.395 nan 8.150 nan 0.000 0.448 45 R N -0.463 120.086 120.500 0.081 0.000 2.323 45 R HA 0.050 4.376 4.340 -0.022 0.000 0.198 45 R C 0.824 177.183 176.300 0.099 0.000 0.988 45 R CA 0.181 56.352 56.100 0.118 0.000 1.041 45 R CB -0.825 29.521 30.300 0.077 0.000 0.926 45 R HN 0.615 nan 8.270 nan 0.000 0.476 46 R N 0.918 121.437 120.500 0.032 0.000 2.442 46 R HA 0.196 4.523 4.340 -0.022 0.000 0.291 46 R C -0.806 175.425 176.300 -0.116 0.000 1.069 46 R CA 0.033 56.088 56.100 -0.076 0.000 1.022 46 R CB 0.792 31.037 30.300 -0.091 0.000 0.976 46 R HN -0.123 nan 8.270 nan 0.000 0.443 47 V N 6.138 125.884 119.914 -0.281 0.000 2.789 47 V HA 0.471 4.577 4.120 -0.022 0.000 0.311 47 V C -1.713 174.154 176.094 -0.379 0.000 1.073 47 V CA -0.716 61.377 62.300 -0.345 0.000 0.921 47 V CB 1.686 33.034 31.823 -0.791 0.000 1.009 47 V HN 0.774 nan 8.190 nan 0.000 0.426 48 Y N 4.267 124.466 120.300 -0.169 0.000 2.360 48 Y HA 0.705 5.241 4.550 -0.023 0.000 0.337 48 Y C 0.091 175.943 175.900 -0.081 0.000 1.039 48 Y CA -0.839 57.201 58.100 -0.100 0.000 1.109 48 Y CB 2.095 40.508 38.460 -0.078 0.000 1.201 48 Y HN 0.393 nan 8.280 nan 0.000 0.458 49 V N 3.800 123.788 119.914 0.124 0.000 2.407 49 V HA 0.334 4.441 4.120 -0.022 0.000 0.291 49 V C -0.831 175.373 176.094 0.183 0.000 1.018 49 V CA -1.090 61.276 62.300 0.111 0.000 0.842 49 V CB 1.260 33.113 31.823 0.049 0.000 0.996 49 V HN 0.727 nan 8.190 nan 0.000 0.426 50 N N 2.694 121.466 118.700 0.119 0.000 2.456 50 N HA 0.437 5.163 4.740 -0.022 0.000 0.288 50 N C -0.848 174.705 175.510 0.071 0.000 1.059 50 N CA -0.453 52.649 53.050 0.087 0.000 0.946 50 N CB 1.388 39.908 38.487 0.055 0.000 1.150 50 N HN 0.714 nan 8.380 nan 0.000 0.479 51 D N 2.393 122.831 120.400 0.063 0.000 2.472 51 D HA 0.347 4.974 4.640 -0.022 0.000 0.234 51 D C -2.093 174.189 176.300 -0.030 0.000 1.088 51 D CA -2.262 51.752 54.000 0.025 0.000 0.882 51 D CB 1.278 42.148 40.800 0.118 0.000 1.037 51 D HN 0.252 nan 8.370 nan 0.000 0.520 52 P HA 0.035 nan 4.420 nan 0.000 0.228 52 P C 0.182 177.432 177.300 -0.083 0.000 1.151 52 P CA 0.876 63.918 63.100 -0.097 0.000 0.770 52 P CB 0.063 31.681 31.700 -0.137 0.000 0.786 53 A N -0.506 122.240 122.820 -0.125 0.000 2.687 53 A HA -0.249 4.058 4.320 -0.022 0.000 0.299 53 A C 0.189 177.741 177.584 -0.052 0.000 1.497 53 A CA 0.930 52.923 52.037 -0.072 0.000 0.751 53 A CB -2.833 16.242 19.000 0.124 0.000 1.048 53 A HN 0.488 nan 8.150 nan 0.000 0.464 54 H N -3.087 115.973 119.070 -0.017 0.000 2.713 54 H HA -0.139 4.404 4.556 -0.023 0.000 0.311 54 H C 1.280 176.614 175.328 0.009 0.000 1.175 54 H CA 1.868 57.896 56.048 -0.033 0.000 1.143 54 H CB -2.058 27.688 29.762 -0.027 0.000 1.434 54 H HN 2.397 nan 8.280 nan 0.000 0.418 55 A N -2.372 120.496 122.820 0.079 0.000 2.905 55 A HA -0.068 4.239 4.320 -0.022 0.000 0.260 55 A C 1.277 179.054 177.584 0.321 0.000 1.398 55 A CA 1.449 53.584 52.037 0.164 0.000 0.840 55 A CB -1.709 17.403 19.000 0.187 0.000 1.059 55 A HN 1.683 nan 8.150 nan 0.000 0.647 56 A N -0.903 122.042 122.820 0.209 0.000 2.366 56 A HA 0.733 5.040 4.320 -0.022 0.000 0.250 56 A C 1.699 179.443 177.584 0.267 0.000 1.099 56 A CA 0.677 52.818 52.037 0.173 0.000 0.794 56 A CB -0.125 18.941 19.000 0.109 0.000 1.056 56 A HN 1.991 nan 8.150 nan 0.000 0.499 57 A N -0.144 122.758 122.820 0.137 0.000 1.969 57 A HA 0.302 4.609 4.320 -0.022 0.000 0.218 57 A C 1.014 178.719 177.584 0.202 0.000 1.169 57 A CA 1.746 53.865 52.037 0.137 0.000 0.635 57 A CB -0.990 18.019 19.000 0.016 0.000 0.810 57 A HN 1.871 nan 8.150 nan 0.000 0.445 58 V N -2.763 117.240 119.914 0.148 0.000 2.769 58 V HA 0.810 4.916 4.120 -0.022 0.000 0.312 58 V C -0.411 175.748 176.094 0.109 0.000 1.061 58 V CA -0.023 62.351 62.300 0.124 0.000 0.931 58 V CB 1.334 33.213 31.823 0.094 0.000 1.010 58 V HN 0.522 nan 8.190 nan 0.000 0.433 59 T N 1.285 115.882 114.554 0.071 0.000 2.838 59 T HA 0.786 5.122 4.350 -0.022 0.000 0.292 59 T C -0.903 173.782 174.700 -0.025 0.000 1.113 59 T CA -0.822 61.298 62.100 0.035 0.000 1.008 59 T CB 2.196 71.071 68.868 0.011 0.000 1.259 59 T HN 0.870 nan 8.240 nan 0.000 0.520 60 Q N -0.086 119.662 119.800 -0.086 0.000 2.421 60 Q HA 0.525 4.851 4.340 -0.022 0.000 0.280 60 Q C -1.505 174.298 176.000 -0.327 0.000 1.085 60 Q CA -0.849 54.798 55.803 -0.260 0.000 0.807 60 Q CB 3.085 31.561 28.738 -0.438 0.000 1.405 60 Q HN 0.751 nan 8.270 nan 0.000 0.419 61 Q N 1.709 121.259 119.800 -0.417 0.000 2.340 61 Q HA 0.509 4.836 4.340 -0.022 0.000 0.268 61 Q C -1.671 174.050 176.000 -0.465 0.000 1.031 61 Q CA -0.527 55.111 55.803 -0.275 0.000 0.804 61 Q CB 1.068 29.740 28.738 -0.109 0.000 1.286 61 Q HN 0.519 nan 8.270 nan 0.000 0.448 62 F N 2.519 122.438 119.950 -0.052 0.000 2.411 62 F HA 0.376 4.891 4.527 -0.020 0.000 0.352 62 F C -0.231 175.488 175.800 -0.136 0.000 1.123 62 F CA -0.838 57.105 58.000 -0.094 0.000 1.044 62 F CB 1.618 40.552 39.000 -0.111 0.000 1.135 62 F HN 0.206 nan 8.300 nan 0.000 0.461 63 V N 5.679 125.559 119.914 -0.058 0.000 2.385 63 V HA 0.375 4.482 4.120 -0.022 0.000 0.269 63 V C 0.140 176.101 176.094 -0.221 0.000 1.043 63 V CA -0.448 61.681 62.300 -0.284 0.000 0.906 63 V CB 0.737 32.398 31.823 -0.270 0.000 0.995 63 V HN 0.576 nan 8.190 nan 0.000 0.467 64 I N 3.437 123.832 120.570 -0.292 0.000 2.608 64 I HA 0.395 4.551 4.170 -0.022 0.000 0.295 64 I C -0.575 175.431 176.117 -0.186 0.000 1.049 64 I CA -0.634 60.549 61.300 -0.195 0.000 1.063 64 I CB 2.391 40.289 38.000 -0.170 0.000 1.248 64 I HN 0.489 nan 8.210 nan 0.000 0.424 65 D N 4.243 124.576 120.400 -0.112 0.000 2.411 65 D HA 0.195 4.821 4.640 -0.022 0.000 0.225 65 D C 1.109 177.396 176.300 -0.021 0.000 1.156 65 D CA -0.220 53.740 54.000 -0.066 0.000 0.874 65 D CB 1.561 42.332 40.800 -0.049 0.000 1.034 65 D HN 0.698 nan 8.370 nan 0.000 0.502 66 G N 3.559 112.377 108.800 0.030 0.000 2.442 66 G HA2 -0.317 3.630 3.960 -0.022 0.000 0.219 66 G HA3 -0.317 3.630 3.960 -0.022 0.000 0.219 66 G C 1.283 176.238 174.900 0.092 0.000 1.141 66 G CA 0.799 45.989 45.100 0.150 0.000 0.763 66 G HN 0.525 nan 8.290 nan 0.000 0.554 67 E N 1.025 121.256 120.200 0.052 0.000 2.077 67 E HA 0.008 4.345 4.350 -0.022 0.000 0.193 67 E C 2.500 179.103 176.600 0.005 0.000 0.989 67 E CA 1.657 58.071 56.400 0.022 0.000 0.800 67 E CB -0.480 29.229 29.700 0.013 0.000 0.746 67 E HN 0.310 nan 8.360 nan 0.000 0.452 68 A N -0.830 121.989 122.820 -0.002 0.000 2.147 68 A HA 0.405 4.712 4.320 -0.022 0.000 0.211 68 A C 1.524 179.095 177.584 -0.021 0.000 1.160 68 A CA 0.697 52.725 52.037 -0.014 0.000 0.781 68 A CB -0.364 18.624 19.000 -0.019 0.000 0.842 68 A HN 0.509 nan 8.150 nan 0.000 0.475 69 G N -0.324 108.466 108.800 -0.018 0.000 2.324 69 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.292 69 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.292 69 G C -0.032 174.835 174.900 -0.054 0.000 1.079 69 G CA 0.525 45.604 45.100 -0.034 0.000 1.026 69 G HN 0.792 nan 8.290 nan 0.000 0.506 70 R N -0.449 120.019 120.500 -0.054 0.000 2.628 70 R HA 0.571 4.897 4.340 -0.022 0.000 0.288 70 R C -0.220 176.042 176.300 -0.063 0.000 0.980 70 R CA -0.847 55.219 56.100 -0.056 0.000 0.891 70 R CB 1.777 32.051 30.300 -0.043 0.000 1.188 70 R HN 0.134 nan 8.270 nan 0.000 0.450 71 V N 6.889 126.770 119.914 -0.055 0.000 2.405 71 V HA 0.104 4.211 4.120 -0.022 0.000 0.264 71 V C 1.296 177.369 176.094 -0.035 0.000 1.048 71 V CA 0.053 62.332 62.300 -0.035 0.000 0.966 71 V CB 0.815 32.642 31.823 0.007 0.000 1.015 71 V HN 0.725 nan 8.190 nan 0.000 0.477 72 I N 2.053 122.589 120.570 -0.056 0.000 3.956 72 I HA 0.697 4.854 4.170 -0.022 0.000 0.333 72 I C 0.689 176.773 176.117 -0.055 0.000 1.302 72 I CA 0.165 61.431 61.300 -0.055 0.000 1.122 72 I CB 0.304 38.262 38.000 -0.069 0.000 1.013 72 I HN 0.630 nan 8.210 nan 0.000 0.405 73 G N 1.078 109.845 108.800 -0.053 0.000 2.325 73 G HA2 0.500 4.447 3.960 -0.022 0.000 0.297 73 G HA3 0.500 4.447 3.960 -0.022 0.000 0.297 73 G C -1.608 173.240 174.900 -0.087 0.000 1.448 73 G CA -0.836 44.225 45.100 -0.064 0.000 0.838 73 G HN 0.071 nan 8.290 nan 0.000 0.579 74 M N -0.288 119.233 119.600 -0.131 0.000 2.622 74 M HA 0.661 5.128 4.480 -0.022 0.000 0.276 74 M C -1.265 174.886 176.300 -0.248 0.000 1.265 74 M CA -0.669 54.494 55.300 -0.229 0.000 0.850 74 M CB 3.084 35.521 32.600 -0.273 0.000 1.720 74 M HN 0.393 nan 8.290 nan 0.000 0.465 75 I N 0.971 121.356 120.570 -0.309 0.000 2.548 75 I HA 0.265 4.421 4.170 -0.022 0.000 0.287 75 I C -1.275 174.708 176.117 -0.222 0.000 1.103 75 I CA -0.807 60.286 61.300 -0.346 0.000 1.049 75 I CB 2.154 39.803 38.000 -0.586 0.000 1.232 75 I HN 0.526 nan 8.210 nan 0.000 0.429 76 D N 4.355 124.689 120.400 -0.110 0.000 2.341 76 D HA 0.550 5.177 4.640 -0.022 0.000 0.245 76 D C 0.166 176.545 176.300 0.132 0.000 1.106 76 D CA 0.321 54.315 54.000 -0.010 0.000 0.905 76 D CB 2.043 42.858 40.800 0.024 0.000 1.202 76 D HN 0.721 nan 8.370 nan 0.000 0.426 77 G N -0.738 108.119 108.800 0.095 0.000 2.694 77 G HA2 0.580 4.526 3.960 -0.022 0.000 0.290 77 G HA3 0.580 4.526 3.960 -0.022 0.000 0.290 77 G C 0.100 175.036 174.900 0.060 0.000 1.386 77 G CA -0.511 44.637 45.100 0.081 0.000 0.872 77 G HN 0.437 nan 8.290 nan 0.000 0.475 78 G N -0.758 108.058 108.800 0.026 0.000 2.928 78 G HA2 0.418 4.365 3.960 -0.022 0.000 0.163 78 G HA3 0.418 4.365 3.960 -0.022 0.000 0.163 78 G C -0.599 174.395 174.900 0.156 0.000 1.573 78 G CA -0.532 44.638 45.100 0.116 0.000 1.084 78 G HN 0.522 nan 8.290 nan 0.000 0.569 79 F N 0.724 120.690 119.950 0.027 0.000 2.445 79 F HA 0.413 4.928 4.527 -0.021 0.000 0.359 79 F C 0.338 176.120 175.800 -0.030 0.000 1.101 79 F CA -1.533 56.495 58.000 0.047 0.000 1.177 79 F CB 0.373 39.486 39.000 0.187 0.000 1.110 79 F HN 0.083 nan 8.300 nan 0.000 0.522 80 L N 6.437 127.394 121.223 -0.443 0.000 3.954 80 L HA -0.205 4.122 4.340 -0.022 0.000 0.462 80 L C -2.084 174.595 176.870 -0.317 0.000 1.195 80 L CA 0.031 54.582 54.840 -0.482 0.000 0.739 80 L CB -2.319 39.256 42.059 -0.808 0.000 1.599 80 L HN 0.452 nan 8.230 nan 0.000 0.838 81 P HA 0.088 nan 4.420 nan 0.000 0.274 81 P C -0.117 177.080 177.300 -0.171 0.000 1.231 81 P CA -0.254 62.690 63.100 -0.259 0.000 0.790 81 P CB 0.830 32.317 31.700 -0.355 0.000 0.951 82 N N 2.409 121.019 118.700 -0.150 0.000 2.444 82 N HA 0.300 5.027 4.740 -0.022 0.000 0.262 82 N C -2.331 173.170 175.510 -0.015 0.000 0.974 82 N CA -1.286 51.718 53.050 -0.076 0.000 0.933 82 N CB 1.600 40.049 38.487 -0.064 0.000 1.137 82 N HN 0.358 nan 8.380 nan 0.000 0.498 83 P HA 0.273 nan 4.420 nan 0.000 0.290 83 P C -0.725 176.521 177.300 -0.090 0.000 1.275 83 P CA -0.489 62.606 63.100 -0.009 0.000 0.841 83 P CB 1.720 33.401 31.700 -0.032 0.000 1.042 84 V N 0.143 120.005 119.914 -0.087 0.000 2.925 84 V HA 0.724 4.831 4.120 -0.022 0.000 0.311 84 V C -0.945 175.023 176.094 -0.210 0.000 1.104 84 V CA -1.017 61.203 62.300 -0.133 0.000 0.954 84 V CB 2.114 33.919 31.823 -0.030 0.000 1.022 84 V HN 0.260 nan 8.190 nan 0.000 0.427 85 V N 2.616 122.369 119.914 -0.268 0.000 2.569 85 V HA 0.784 4.891 4.120 -0.022 0.000 0.301 85 V C 0.622 176.514 176.094 -0.337 0.000 1.044 85 V CA -0.131 61.947 62.300 -0.369 0.000 0.874 85 V CB 1.680 33.236 31.823 -0.444 0.000 1.002 85 V HN 1.488 nan 8.190 nan 0.000 0.424 86 A N 2.778 125.262 122.820 -0.560 0.000 2.520 86 A HA 0.209 4.516 4.320 -0.022 0.000 0.245 86 A C 1.115 178.553 177.584 -0.244 0.000 1.072 86 A CA -0.027 51.693 52.037 -0.529 0.000 0.761 86 A CB -0.010 18.403 19.000 -0.977 0.000 1.004 86 A HN 0.884 nan 8.150 nan 0.000 0.499 87 D N 1.451 121.779 120.400 -0.120 0.000 2.182 87 D HA -0.156 4.470 4.640 -0.022 0.000 0.201 87 D C 0.980 177.258 176.300 -0.036 0.000 0.986 87 D CA 1.879 55.850 54.000 -0.049 0.000 0.847 87 D CB -0.015 40.779 40.800 -0.009 0.000 0.942 87 D HN 0.830 nan 8.370 nan 0.000 0.467 88 D N -0.954 119.419 120.400 -0.045 0.000 2.336 88 D HA 0.099 4.726 4.640 -0.022 0.000 0.229 88 D C 1.431 177.724 176.300 -0.011 0.000 1.061 88 D CA 0.632 54.625 54.000 -0.012 0.000 0.875 88 D CB -0.423 40.384 40.800 0.012 0.000 0.904 88 D HN 0.131 nan 8.370 nan 0.000 0.525 89 G N 0.505 109.279 108.800 -0.043 0.000 2.187 89 G HA2 -0.388 3.559 3.960 -0.022 0.000 0.261 89 G HA3 -0.388 3.559 3.960 -0.022 0.000 0.261 89 G C 1.158 176.064 174.900 0.010 0.000 1.000 89 G CA 1.039 46.131 45.100 -0.014 0.000 0.718 89 G HN 0.695 nan 8.290 nan 0.000 0.519 90 S N -0.944 114.758 115.700 0.004 0.000 2.489 90 S HA 0.504 4.960 4.470 -0.022 0.000 0.228 90 S C 0.651 175.406 174.600 0.259 0.000 0.995 90 S CA 1.125 59.403 58.200 0.129 0.000 0.934 90 S CB -0.218 63.102 63.200 0.201 0.000 0.771 90 S HN 1.925 nan 8.310 nan 0.000 0.522 91 F N -0.450 119.532 119.950 0.053 0.000 2.842 91 F HA 0.719 5.232 4.527 -0.022 0.000 0.319 91 F C -1.639 174.186 175.800 0.042 0.000 1.159 91 F CA -1.954 56.080 58.000 0.057 0.000 0.902 91 F CB 0.787 39.813 39.000 0.043 0.000 1.311 91 F HN 0.100 nan 8.300 nan 0.000 0.453 92 I N -0.010 120.736 120.570 0.293 0.000 2.969 92 I HA 1.054 5.211 4.170 -0.022 0.000 0.307 92 I C -0.998 175.338 176.117 0.365 0.000 1.149 92 I CA -1.169 60.196 61.300 0.109 0.000 1.008 92 I CB 1.824 39.805 38.000 -0.032 0.000 1.232 92 I HN 1.264 nan 8.210 nan 0.000 0.435 93 A N 2.211 125.163 122.820 0.220 0.000 2.564 93 A HA 0.886 5.193 4.320 -0.022 0.000 0.291 93 A C -1.502 176.187 177.584 0.175 0.000 1.102 93 A CA -0.436 51.742 52.037 0.236 0.000 0.660 93 A CB 1.600 20.757 19.000 0.262 0.000 1.283 93 A HN 1.208 nan 8.150 nan 0.000 0.430 94 H N -1.829 117.328 119.070 0.145 0.000 3.003 94 H HA 0.760 5.302 4.556 -0.023 0.000 0.327 94 H C -0.806 174.479 175.328 -0.072 0.000 1.353 94 H CA -0.660 55.407 56.048 0.031 0.000 1.142 94 H CB 1.535 31.317 29.762 0.034 0.000 1.864 94 H HN 1.318 nan 8.280 nan 0.000 0.529 95 A N 1.964 124.753 122.820 -0.052 0.000 2.271 95 A HA 0.544 4.851 4.320 -0.022 0.000 0.317 95 A C -0.348 176.927 177.584 -0.515 0.000 1.245 95 A CA -0.244 51.624 52.037 -0.280 0.000 0.857 95 A CB 1.318 20.175 19.000 -0.239 0.000 1.175 95 A HN 0.634 nan 8.150 nan 0.000 0.512 96 S N 0.893 116.087 115.700 -0.844 0.000 2.715 96 S HA 0.885 5.342 4.470 -0.022 0.000 0.307 96 S C -0.472 173.722 174.600 -0.677 0.000 1.119 96 S CA -0.312 57.368 58.200 -0.866 0.000 0.937 96 S CB 1.694 64.251 63.200 -1.071 0.000 1.150 96 S HN 0.764 nan 8.310 nan 0.000 0.521 97 T N 1.502 115.905 114.554 -0.252 0.000 2.991 97 T HA 0.609 4.945 4.350 -0.022 0.000 0.303 97 T C -0.939 173.760 174.700 -0.002 0.000 1.015 97 T CA -0.539 61.511 62.100 -0.083 0.000 1.007 97 T CB 1.176 70.024 68.868 -0.032 0.000 1.034 97 T HN 0.890 nan 8.240 nan 0.000 0.446 98 V N 0.267 120.094 119.914 -0.146 0.000 3.102 98 V HA 0.945 5.052 4.120 -0.022 0.000 0.312 98 V C -1.595 174.147 176.094 -0.587 0.000 1.135 98 V CA -1.210 60.986 62.300 -0.172 0.000 1.022 98 V CB 1.856 33.673 31.823 -0.009 0.000 1.056 98 V HN 0.738 nan 8.190 nan 0.000 0.436 99 F N 0.304 120.257 119.950 0.005 0.000 2.577 99 F HA 0.604 5.114 4.527 -0.029 0.000 0.318 99 F C 1.488 177.273 175.800 -0.026 0.000 1.065 99 F CA -0.133 57.854 58.000 -0.022 0.000 0.929 99 F CB 2.510 41.479 39.000 -0.052 0.000 1.237 99 F HN 0.680 nan 8.300 nan 0.000 0.468 100 S N 0.393 116.173 115.700 0.132 0.000 2.474 100 S HA 0.042 4.499 4.470 -0.022 0.000 0.235 100 S C 0.763 175.399 174.600 0.061 0.000 0.997 100 S CA 0.688 58.925 58.200 0.062 0.000 0.949 100 S CB -0.156 63.066 63.200 0.036 0.000 0.766 100 S HN 0.516 nan 8.310 nan 0.000 0.517 101 R N 0.335 120.886 120.500 0.084 0.000 2.655 101 R HA 0.450 4.777 4.340 -0.022 0.000 0.261 101 R C -0.228 176.084 176.300 0.020 0.000 1.624 101 R CA -0.147 55.975 56.100 0.037 0.000 1.655 101 R CB -0.514 29.793 30.300 0.012 0.000 1.356 101 R HN 0.305 nan 8.270 nan 0.000 0.684 102 I N 0.105 120.703 120.570 0.046 0.000 4.856 102 I HA -0.482 3.675 4.170 -0.022 0.000 0.039 102 I C 1.131 177.235 176.117 -0.021 0.000 0.634 102 I CA 2.594 63.907 61.300 0.021 0.000 0.417 102 I CB -1.207 36.777 38.000 -0.027 0.000 0.446 102 I HN 0.471 nan 8.210 nan 0.000 0.151 103 A N 0.618 123.320 122.820 -0.196 0.000 2.603 103 A HA 0.620 4.926 4.320 -0.022 0.000 0.277 103 A C 0.675 177.850 177.584 -0.682 0.000 1.158 103 A CA 0.439 52.144 52.037 -0.553 0.000 0.962 103 A CB 0.177 18.903 19.000 -0.457 0.000 1.189 103 A HN 0.473 nan 8.150 nan 0.000 0.552 104 R N -1.093 119.208 120.500 -0.331 0.000 2.867 104 R HA 0.602 4.929 4.340 -0.022 0.000 0.268 104 R C 0.312 176.610 176.300 -0.002 0.000 1.014 104 R CA 0.385 56.364 56.100 -0.201 0.000 0.946 104 R CB 1.417 31.639 30.300 -0.130 0.000 1.208 104 R HN 1.079 nan 8.270 nan 0.000 0.477 105 G N 1.366 110.191 108.800 0.042 0.000 2.582 105 G HA2 -0.215 3.731 3.960 -0.022 0.000 0.222 105 G HA3 -0.215 3.731 3.960 -0.022 0.000 0.222 105 G C -1.075 173.929 174.900 0.174 0.000 1.311 105 G CA -0.307 44.849 45.100 0.094 0.000 0.915 105 G HN 0.733 nan 8.290 nan 0.000 0.528 106 E N 0.237 120.503 120.200 0.109 0.000 2.480 106 E HA 0.223 4.559 4.350 -0.022 0.000 0.258 106 E C 0.983 177.613 176.600 0.050 0.000 0.984 106 E CA -0.103 56.341 56.400 0.073 0.000 0.930 106 E CB 0.339 30.051 29.700 0.019 0.000 0.936 106 E HN 0.520 nan 8.360 nan 0.000 0.466 107 R N 2.652 123.150 120.500 -0.003 0.000 2.459 107 R HA 0.267 4.594 4.340 -0.022 0.000 0.281 107 R C -1.042 175.116 176.300 -0.237 0.000 1.050 107 R CA -0.084 55.843 56.100 -0.289 0.000 1.055 107 R CB 1.228 31.413 30.300 -0.192 0.000 1.045 107 R HN 0.436 nan 8.270 nan 0.000 0.495 108 T N 3.065 117.433 114.554 -0.310 0.000 3.050 108 T HA 0.182 4.519 4.350 -0.022 0.000 0.310 108 T C -1.501 173.173 174.700 -0.043 0.000 0.978 108 T CA -0.802 61.210 62.100 -0.147 0.000 1.013 108 T CB 1.260 70.049 68.868 -0.132 0.000 1.000 108 T HN 0.459 nan 8.240 nan 0.000 0.447 109 D N 2.883 123.247 120.400 -0.060 0.000 2.210 109 D HA 0.590 5.216 4.640 -0.022 0.000 0.249 109 D C -0.378 175.933 176.300 0.018 0.000 1.078 109 D CA 0.142 54.087 54.000 -0.092 0.000 0.875 109 D CB 1.005 41.673 40.800 -0.219 0.000 1.175 109 D HN 0.592 nan 8.370 nan 0.000 0.440 110 Y N -1.526 118.661 120.300 -0.188 0.000 2.656 110 Y HA 0.653 5.199 4.550 -0.007 0.000 0.334 110 Y C -1.703 174.143 175.900 -0.089 0.000 1.179 110 Y CA -1.309 56.715 58.100 -0.128 0.000 1.050 110 Y CB 0.593 38.999 38.460 -0.090 0.000 1.308 110 Y HN 0.085 nan 8.280 nan 0.000 0.456 111 V N 1.789 121.703 119.914 -0.000 0.000 2.555 111 V HA 0.487 4.593 4.120 -0.022 0.000 0.302 111 V C -0.717 175.438 176.094 0.102 0.000 1.038 111 V CA -0.740 61.557 62.300 -0.005 0.000 0.887 111 V CB 1.663 33.508 31.823 0.038 0.000 0.991 111 V HN 0.827 nan 8.190 nan 0.000 0.434 112 E N 2.420 122.684 120.200 0.106 0.000 2.238 112 E HA 0.679 5.015 4.350 -0.022 0.000 0.267 112 E C -1.588 174.783 176.600 -0.382 0.000 0.887 112 E CA -0.605 55.707 56.400 -0.146 0.000 0.769 112 E CB 2.737 32.337 29.700 -0.168 0.000 1.187 112 E HN 0.421 nan 8.360 nan 0.000 0.416 113 V N 3.591 123.187 119.914 -0.530 0.000 2.555 113 V HA 0.497 4.604 4.120 -0.022 0.000 0.302 113 V C -0.897 174.859 176.094 -0.563 0.000 1.038 113 V CA -0.654 61.429 62.300 -0.361 0.000 0.887 113 V CB 0.900 32.568 31.823 -0.259 0.000 0.991 113 V HN 0.515 nan 8.190 nan 0.000 0.434 114 F N 1.294 121.266 119.950 0.036 0.000 2.561 114 F HA 0.437 4.950 4.527 -0.024 0.000 0.321 114 F C 0.284 176.134 175.800 0.083 0.000 1.065 114 F CA -0.850 57.168 58.000 0.031 0.000 0.934 114 F CB 1.329 40.325 39.000 -0.008 0.000 1.215 114 F HN 0.442 nan 8.300 nan 0.000 0.471 115 D N 4.017 124.567 120.400 0.250 0.000 2.348 115 D HA 0.090 4.717 4.640 -0.022 0.000 0.253 115 D C -1.629 174.781 176.300 0.183 0.000 1.161 115 D CA -1.690 52.417 54.000 0.178 0.000 0.876 115 D CB 1.741 42.613 40.800 0.120 0.000 1.160 115 D HN 0.214 nan 8.370 nan 0.000 0.459 116 P HA -0.090 nan 4.420 nan 0.000 0.230 116 P C 1.120 178.476 177.300 0.094 0.000 1.158 116 P CA 0.416 63.601 63.100 0.142 0.000 0.769 116 P CB 0.676 32.457 31.700 0.134 0.000 0.807 117 V N -0.007 119.955 119.914 0.080 0.000 3.013 117 V HA -0.036 4.070 4.120 -0.022 0.000 0.238 117 V C 2.611 178.730 176.094 0.043 0.000 1.161 117 V CA 2.016 64.346 62.300 0.051 0.000 1.170 117 V CB -0.814 31.036 31.823 0.045 0.000 0.917 117 V HN 0.217 nan 8.190 nan 0.000 0.478 118 T N -2.875 111.713 114.554 0.057 0.000 3.065 118 T HA 0.075 4.412 4.350 -0.022 0.000 0.252 118 T C 1.140 175.877 174.700 0.061 0.000 1.099 118 T CA 0.215 62.345 62.100 0.051 0.000 1.063 118 T CB 0.283 69.183 68.868 0.053 0.000 0.948 118 T HN 0.102 nan 8.240 nan 0.000 0.506 119 L N -0.933 120.341 121.223 0.085 0.000 4.813 119 L HA -0.104 4.223 4.340 -0.022 0.000 0.434 119 L C 0.006 176.992 176.870 0.193 0.000 1.106 119 L CA 0.115 55.009 54.840 0.090 0.000 0.991 119 L CB -2.140 39.914 42.059 -0.008 0.000 2.005 119 L HN 0.375 nan 8.230 nan 0.000 0.817 120 L N 2.026 123.357 121.223 0.179 0.000 2.417 120 L HA 0.381 4.708 4.340 -0.022 0.000 0.268 120 L C -1.509 175.493 176.870 0.220 0.000 1.158 120 L CA -1.285 53.663 54.840 0.179 0.000 0.819 120 L CB 0.044 42.159 42.059 0.093 0.000 1.112 120 L HN -0.081 nan 8.230 nan 0.000 0.458 121 P HA 0.122 nan 4.420 nan 0.000 0.282 121 P C 0.048 177.269 177.300 -0.131 0.000 1.274 121 P CA -0.260 62.747 63.100 -0.154 0.000 0.770 121 P CB 0.504 32.104 31.700 -0.166 0.000 0.867 122 T N 0.243 114.693 114.554 -0.173 0.000 3.086 122 T HA 0.502 4.839 4.350 -0.022 0.000 0.250 122 T C 0.529 175.146 174.700 -0.138 0.000 1.074 122 T CA -0.183 61.849 62.100 -0.113 0.000 0.988 122 T CB 0.107 68.926 68.868 -0.083 0.000 0.988 122 T HN 0.552 nan 8.240 nan 0.000 0.530 123 A N 0.654 123.358 122.820 -0.193 0.000 2.577 123 A HA 0.580 4.887 4.320 -0.022 0.000 0.297 123 A C -2.033 175.464 177.584 -0.145 0.000 1.060 123 A CA -0.754 51.194 52.037 -0.148 0.000 0.697 123 A CB 1.376 20.288 19.000 -0.146 0.000 1.281 123 A HN 0.162 nan 8.150 nan 0.000 0.402 124 D N 2.606 122.964 120.400 -0.071 0.000 2.402 124 D HA 0.476 5.102 4.640 -0.022 0.000 0.252 124 D C -1.295 175.017 176.300 0.019 0.000 1.294 124 D CA 0.017 54.009 54.000 -0.013 0.000 0.948 124 D CB 0.793 41.566 40.800 -0.046 0.000 1.202 124 D HN 0.466 nan 8.370 nan 0.000 0.561 125 I N 2.693 123.302 120.570 0.065 0.000 2.354 125 I HA 0.238 4.395 4.170 -0.022 0.000 0.286 125 I C 0.590 176.769 176.117 0.104 0.000 1.007 125 I CA -0.772 60.573 61.300 0.076 0.000 1.167 125 I CB 1.743 39.794 38.000 0.085 0.000 1.320 125 I HN 0.208 nan 8.210 nan 0.000 0.458 126 E N 6.867 127.108 120.200 0.069 0.000 2.360 126 E HA 0.327 4.664 4.350 -0.022 0.000 0.269 126 E C -1.125 175.459 176.600 -0.027 0.000 1.022 126 E CA -0.472 55.950 56.400 0.037 0.000 0.887 126 E CB 0.896 30.590 29.700 -0.009 0.000 0.990 126 E HN 0.518 nan 8.360 nan 0.000 0.426 127 L N 6.535 127.690 121.223 -0.115 0.000 2.272 127 L HA 0.403 4.730 4.340 -0.022 0.000 0.289 127 L C -2.144 174.505 176.870 -0.367 0.000 1.032 127 L CA -2.400 52.247 54.840 -0.322 0.000 0.810 127 L CB 1.208 43.071 42.059 -0.327 0.000 1.205 127 L HN 0.449 nan 8.230 nan 0.000 0.422 128 P HA 0.064 nan 4.420 nan 0.000 0.271 128 P C -0.647 176.510 177.300 -0.240 0.000 1.216 128 P CA -0.009 62.886 63.100 -0.341 0.000 0.771 128 P CB 0.369 31.860 31.700 -0.348 0.000 0.864 129 D N 1.690 122.010 120.400 -0.133 0.000 2.723 129 D HA -0.218 4.408 4.640 -0.022 0.000 0.236 129 D C -0.075 176.188 176.300 -0.063 0.000 1.138 129 D CA 1.203 55.157 54.000 -0.077 0.000 0.676 129 D CB -1.728 39.041 40.800 -0.052 0.000 1.069 129 D HN 0.704 nan 8.370 nan 0.000 0.430 130 A N -0.343 122.426 122.820 -0.086 0.000 2.049 130 A HA -0.173 4.134 4.320 -0.022 0.000 0.263 130 A C -0.444 177.121 177.584 -0.032 0.000 1.316 130 A CA 0.929 52.922 52.037 -0.073 0.000 0.759 130 A CB -0.622 18.358 19.000 -0.033 0.000 1.141 130 A HN 0.373 nan 8.150 nan 0.000 0.325 131 P HA -0.035 nan 4.420 nan 0.000 0.240 131 P C 0.515 177.891 177.300 0.126 0.000 1.190 131 P CA 0.259 63.406 63.100 0.079 0.000 0.781 131 P CB 0.180 32.003 31.700 0.204 0.000 0.931 132 R N 0.274 120.738 120.500 -0.060 0.000 2.698 132 R HA 0.083 4.410 4.340 -0.022 0.000 0.266 132 R C 0.052 176.474 176.300 0.202 0.000 1.026 132 R CA -0.096 55.985 56.100 -0.032 0.000 1.102 132 R CB -0.025 30.157 30.300 -0.196 0.000 0.978 132 R HN 0.076 nan 8.270 nan 0.000 0.436 133 F N 4.314 124.313 119.950 0.082 0.000 2.413 133 F HA 0.203 4.716 4.527 -0.024 0.000 0.359 133 F C -0.349 175.459 175.800 0.014 0.000 1.122 133 F CA -1.226 56.845 58.000 0.118 0.000 1.160 133 F CB 0.228 39.378 39.000 0.250 0.000 1.146 133 F HN 0.271 nan 8.300 nan 0.000 0.514 134 L N 8.227 129.476 121.223 0.043 0.000 2.312 134 L HA 0.506 4.832 4.340 -0.022 0.000 0.287 134 L C -0.177 176.372 176.870 -0.535 0.000 1.091 134 L CA -0.467 54.241 54.840 -0.220 0.000 0.846 134 L CB 0.571 42.663 42.059 0.055 0.000 1.219 134 L HN 0.509 nan 8.230 nan 0.000 0.439 135 V N 2.198 121.672 119.914 -0.733 0.000 3.226 135 V HA 0.679 4.786 4.120 -0.022 0.000 0.304 135 V C 0.162 175.910 176.094 -0.577 0.000 1.336 135 V CA -0.459 61.372 62.300 -0.781 0.000 1.066 135 V CB 2.310 33.312 31.823 -1.368 0.000 1.087 135 V HN 0.658 nan 8.190 nan 0.000 0.451 136 G N 1.371 109.935 108.800 -0.393 0.000 2.321 136 G HA2 0.295 4.241 3.960 -0.022 0.000 0.237 136 G HA3 0.295 4.241 3.960 -0.022 0.000 0.237 136 G C 0.144 174.948 174.900 -0.161 0.000 1.282 136 G CA 0.595 45.680 45.100 -0.026 0.000 0.886 136 G HN 1.035 nan 8.290 nan 0.000 0.528 137 T N 3.063 117.718 114.554 0.168 0.000 2.736 137 T HA 0.064 4.401 4.350 -0.022 0.000 0.275 137 T C -0.662 174.291 174.700 0.423 0.000 0.962 137 T CA 0.787 62.993 62.100 0.178 0.000 1.214 137 T CB -0.290 68.709 68.868 0.218 0.000 0.904 137 T HN 0.294 nan 8.240 nan 0.000 0.529 138 Y N 4.160 124.456 120.300 -0.007 0.000 2.356 138 Y HA 0.329 4.867 4.550 -0.020 0.000 0.334 138 Y C -1.742 174.082 175.900 -0.127 0.000 0.958 138 Y CA -3.647 54.341 58.100 -0.187 0.000 1.196 138 Y CB 1.069 39.364 38.460 -0.275 0.000 1.137 138 Y HN 0.429 nan 8.280 nan 0.000 0.485 139 P HA -0.203 nan 4.420 nan 0.000 0.218 139 P C 0.359 177.356 177.300 -0.504 0.000 1.154 139 P CA 2.045 64.965 63.100 -0.301 0.000 0.872 139 P CB 0.098 31.547 31.700 -0.418 0.000 0.790 140 W N -2.068 119.289 121.300 0.094 0.000 3.314 140 W HA 0.236 4.883 4.660 -0.021 0.000 0.419 140 W C 1.297 177.771 176.519 -0.074 0.000 1.021 140 W CA -0.222 57.117 57.345 -0.009 0.000 1.935 140 W CB -0.330 29.069 29.460 -0.101 0.000 1.008 140 W HN -0.093 nan 8.180 nan 0.000 0.803 141 M N -0.310 119.337 119.600 0.079 0.000 2.333 141 M HA 0.211 4.678 4.480 -0.022 0.000 0.257 141 M C -0.143 176.236 176.300 0.131 0.000 1.078 141 M CA 0.856 56.205 55.300 0.080 0.000 1.005 141 M CB 0.052 32.701 32.600 0.081 0.000 1.444 141 M HN -0.336 nan 8.290 nan 0.000 0.496 142 T N 0.161 114.759 114.554 0.074 0.000 3.548 142 T HA 0.399 4.736 4.350 -0.022 0.000 0.329 142 T C -0.715 174.014 174.700 0.048 0.000 0.960 142 T CA -0.363 61.794 62.100 0.095 0.000 1.041 142 T CB 1.749 70.664 68.868 0.080 0.000 1.065 142 T HN -0.034 nan 8.240 nan 0.000 0.459 143 S N 2.370 118.128 115.700 0.097 0.000 2.599 143 S HA 0.761 5.218 4.470 -0.022 0.000 0.287 143 S C -1.174 173.534 174.600 0.179 0.000 1.105 143 S CA -0.834 57.469 58.200 0.172 0.000 0.899 143 S CB 1.621 65.034 63.200 0.355 0.000 1.100 143 S HN 0.426 nan 8.310 nan 0.000 0.482 144 L N 2.779 124.140 121.223 0.230 0.000 2.307 144 L HA 0.494 4.821 4.340 -0.022 0.000 0.282 144 L C 0.842 177.869 176.870 0.261 0.000 1.051 144 L CA -0.059 54.916 54.840 0.225 0.000 0.804 144 L CB 1.060 43.234 42.059 0.192 0.000 1.197 144 L HN 0.943 nan 8.230 nan 0.000 0.431 145 T N 1.235 115.934 114.554 0.241 0.000 2.898 145 T HA 0.248 4.584 4.350 -0.022 0.000 0.301 145 T C -1.866 172.962 174.700 0.213 0.000 1.049 145 T CA -1.375 60.874 62.100 0.248 0.000 1.095 145 T CB 0.508 69.519 68.868 0.238 0.000 0.976 145 T HN 0.453 nan 8.240 nan 0.000 0.539 146 P HA -0.147 nan 4.420 nan 0.000 0.217 146 P C 1.035 178.412 177.300 0.127 0.000 1.148 146 P CA 1.266 64.455 63.100 0.149 0.000 0.834 146 P CB -0.085 31.694 31.700 0.131 0.000 0.783 147 D N -2.095 118.383 120.400 0.130 0.000 2.349 147 D HA 0.054 4.680 4.640 -0.022 0.000 0.224 147 D C 1.458 177.852 176.300 0.157 0.000 1.029 147 D CA 0.744 54.816 54.000 0.119 0.000 0.879 147 D CB -1.250 39.608 40.800 0.097 0.000 0.906 147 D HN 0.201 nan 8.370 nan 0.000 0.528 148 G N 0.826 109.743 108.800 0.195 0.000 2.180 148 G HA2 -0.412 3.535 3.960 -0.022 0.000 0.263 148 G HA3 -0.412 3.535 3.960 -0.022 0.000 0.263 148 G C 0.988 176.060 174.900 0.287 0.000 0.989 148 G CA 0.741 46.020 45.100 0.299 0.000 0.692 148 G HN 0.490 nan 8.290 nan 0.000 0.526 149 K N -0.527 119.979 120.400 0.175 0.000 2.379 149 K HA 0.160 4.467 4.320 -0.022 0.000 0.194 149 K C 0.505 177.166 176.600 0.101 0.000 1.031 149 K CA 0.923 57.273 56.287 0.104 0.000 1.037 149 K CB 0.452 32.999 32.500 0.078 0.000 0.824 149 K HN 0.350 nan 8.250 nan 0.000 0.516 150 T N 0.947 115.591 114.554 0.149 0.000 2.893 150 T HA 0.394 4.730 4.350 -0.022 0.000 0.293 150 T C -1.420 173.377 174.700 0.161 0.000 1.027 150 T CA -0.675 61.513 62.100 0.147 0.000 0.988 150 T CB 2.103 71.084 68.868 0.189 0.000 1.043 150 T HN 0.012 nan 8.240 nan 0.000 0.461 151 L N 3.863 125.167 121.223 0.136 0.000 2.313 151 L HA 0.712 5.039 4.340 -0.022 0.000 0.283 151 L C -1.578 175.350 176.870 0.097 0.000 1.013 151 L CA -0.883 54.045 54.840 0.146 0.000 0.816 151 L CB 0.692 42.854 42.059 0.172 0.000 1.236 151 L HN 0.567 nan 8.230 nan 0.000 0.419 152 L N 5.760 127.007 121.223 0.040 0.000 2.322 152 L HA 0.566 4.892 4.340 -0.022 0.000 0.281 152 L C -0.832 176.025 176.870 -0.021 0.000 1.014 152 L CA -0.645 54.114 54.840 -0.136 0.000 0.815 152 L CB 1.485 43.342 42.059 -0.338 0.000 1.247 152 L HN 0.553 nan 8.230 nan 0.000 0.421 153 F N 1.187 121.103 119.950 -0.057 0.000 2.563 153 F HA 0.577 5.093 4.527 -0.017 0.000 0.316 153 F C -0.977 174.852 175.800 0.050 0.000 1.076 153 F CA -1.338 56.669 58.000 0.013 0.000 0.921 153 F CB 0.918 39.937 39.000 0.032 0.000 1.209 153 F HN 0.274 nan 8.300 nan 0.000 0.462 154 Y N 2.440 122.860 120.300 0.200 0.000 2.299 154 Y HA 0.408 4.945 4.550 -0.022 0.000 0.326 154 Y C -0.446 175.622 175.900 0.281 0.000 1.164 154 Y CA -0.362 57.817 58.100 0.131 0.000 1.234 154 Y CB 1.203 39.756 38.460 0.154 0.000 1.219 154 Y HN 0.851 nan 8.280 nan 0.000 0.497 155 Q N 5.830 125.238 119.800 -0.654 0.000 2.310 155 Q HA 0.212 4.538 4.340 -0.022 0.000 0.270 155 Q C -0.949 174.512 176.000 -0.898 0.000 1.025 155 Q CA -0.557 54.995 55.803 -0.417 0.000 0.772 155 Q CB 1.067 29.698 28.738 -0.177 0.000 1.253 155 Q HN 0.884 nan 8.270 nan 0.000 0.450 156 F N 2.415 121.900 119.950 -0.774 0.000 2.220 156 F HA 0.270 4.782 4.527 -0.024 0.000 0.290 156 F C 0.528 176.144 175.800 -0.306 0.000 1.080 156 F CA 0.558 58.149 58.000 -0.682 0.000 1.318 156 F CB 0.674 38.962 39.000 -1.188 0.000 1.063 156 F HN 0.459 nan 8.300 nan 0.000 0.498 157 S N 0.407 116.014 115.700 -0.156 0.000 2.568 157 S HA 0.418 4.874 4.470 -0.022 0.000 0.302 157 S C -1.833 172.719 174.600 -0.080 0.000 1.082 157 S CA -1.525 56.584 58.200 -0.151 0.000 1.009 157 S CB 1.434 64.664 63.200 0.050 0.000 1.069 157 S HN 0.071 nan 8.310 nan 0.000 0.500 158 P HA 0.264 nan 4.420 nan 0.000 0.241 158 P C -0.224 176.972 177.300 -0.174 0.000 1.191 158 P CA 0.243 63.280 63.100 -0.105 0.000 0.771 158 P CB 0.131 31.798 31.700 -0.055 0.000 0.929 159 A N 0.660 123.357 122.820 -0.205 0.000 2.574 159 A HA 0.612 4.919 4.320 -0.022 0.000 0.297 159 A C -3.010 174.403 177.584 -0.285 0.000 1.062 159 A CA -1.795 50.107 52.037 -0.224 0.000 0.686 159 A CB 1.075 19.990 19.000 -0.142 0.000 1.285 159 A HN -0.199 nan 8.150 nan 0.000 0.403 160 P HA 0.392 nan 4.420 nan 0.000 0.262 160 P C -0.305 176.834 177.300 -0.269 0.000 1.199 160 P CA 0.686 63.595 63.100 -0.317 0.000 0.763 160 P CB 0.954 32.545 31.700 -0.182 0.000 0.790 161 A N 3.420 125.999 122.820 -0.401 0.000 2.610 161 A HA 0.643 4.949 4.320 -0.022 0.000 0.291 161 A C -1.156 176.232 177.584 -0.326 0.000 1.086 161 A CA -0.611 51.268 52.037 -0.263 0.000 0.677 161 A CB 1.908 20.788 19.000 -0.200 0.000 1.278 161 A HN 0.424 nan 8.150 nan 0.000 0.414 162 V N 0.252 120.008 119.914 -0.263 0.000 2.577 162 V HA 0.857 4.963 4.120 -0.022 0.000 0.303 162 V C 0.207 175.954 176.094 -0.578 0.000 1.042 162 V CA 0.373 62.432 62.300 -0.401 0.000 0.872 162 V CB 1.290 32.906 31.823 -0.346 0.000 0.998 162 V HN 1.844 nan 8.190 nan 0.000 0.423 163 G N 4.208 112.357 108.800 -1.085 0.000 2.415 163 G HA2 0.538 4.485 3.960 -0.022 0.000 0.269 163 G HA3 0.538 4.485 3.960 -0.022 0.000 0.269 163 G C -0.688 173.796 174.900 -0.694 0.000 1.209 163 G CA -0.451 44.023 45.100 -1.044 0.000 0.835 163 G HN 1.147 nan 8.290 nan 0.000 0.534 164 V N 2.598 122.239 119.914 -0.454 0.000 2.357 164 V HA 0.318 4.425 4.120 -0.022 0.000 0.284 164 V C -0.130 175.826 176.094 -0.231 0.000 1.018 164 V CA -0.578 61.520 62.300 -0.336 0.000 0.841 164 V CB 1.356 32.983 31.823 -0.327 0.000 0.991 164 V HN 0.502 nan 8.190 nan 0.000 0.437 165 V N 3.674 123.577 119.914 -0.017 0.000 2.384 165 V HA 0.355 4.461 4.120 -0.022 0.000 0.287 165 V C -0.215 175.910 176.094 0.052 0.000 1.020 165 V CA -0.634 61.713 62.300 0.078 0.000 0.850 165 V CB 1.936 33.897 31.823 0.229 0.000 0.987 165 V HN 0.904 nan 8.190 nan 0.000 0.436 166 D N 4.268 124.683 120.400 0.025 0.000 2.393 166 D HA 0.262 4.889 4.640 -0.022 0.000 0.232 166 D C 0.919 177.228 176.300 0.014 0.000 1.192 166 D CA -0.024 53.990 54.000 0.024 0.000 0.882 166 D CB 0.930 41.734 40.800 0.007 0.000 1.038 166 D HN 0.431 nan 8.370 nan 0.000 0.499 167 L N 2.709 123.933 121.223 0.001 0.000 2.056 167 L HA -0.049 4.278 4.340 -0.022 0.000 0.207 167 L C 2.266 179.080 176.870 -0.094 0.000 1.078 167 L CA 0.778 55.578 54.840 -0.065 0.000 0.749 167 L CB -0.308 41.678 42.059 -0.121 0.000 0.901 167 L HN 0.515 nan 8.230 nan 0.000 0.433 168 E N 0.678 120.841 120.200 -0.061 0.000 2.038 168 E HA -0.209 4.127 4.350 -0.022 0.000 0.195 168 E C 2.001 178.576 176.600 -0.041 0.000 1.000 168 E CA 1.412 57.779 56.400 -0.055 0.000 0.803 168 E CB -0.180 29.508 29.700 -0.021 0.000 0.750 168 E HN 0.434 nan 8.360 nan 0.000 0.448 169 G N -0.114 108.673 108.800 -0.022 0.000 2.920 169 G HA2 -0.092 3.855 3.960 -0.022 0.000 0.208 169 G HA3 -0.092 3.855 3.960 -0.022 0.000 0.208 169 G C -0.085 174.808 174.900 -0.012 0.000 1.159 169 G CA 0.122 45.214 45.100 -0.013 0.000 0.784 169 G HN 0.229 nan 8.290 nan 0.000 0.535 170 K N -0.989 119.398 120.400 -0.021 0.000 3.257 170 K HA -0.109 4.197 4.320 -0.022 0.000 0.270 170 K C -0.068 176.545 176.600 0.021 0.000 0.984 170 K CA 0.306 56.584 56.287 -0.015 0.000 0.739 170 K CB -1.693 30.789 32.500 -0.030 0.000 1.351 170 K HN 0.661 nan 8.250 nan 0.000 0.463 171 A N 0.697 123.542 122.820 0.043 0.000 2.574 171 A HA 0.631 4.938 4.320 -0.022 0.000 0.297 171 A C -1.084 176.573 177.584 0.121 0.000 1.062 171 A CA -0.885 51.202 52.037 0.083 0.000 0.686 171 A CB 0.857 19.891 19.000 0.057 0.000 1.285 171 A HN 0.272 nan 8.150 nan 0.000 0.403 172 F N 2.284 122.262 119.950 0.047 0.000 2.443 172 F HA 0.437 4.954 4.527 -0.016 0.000 0.353 172 F C 0.998 176.830 175.800 0.053 0.000 1.101 172 F CA 0.142 58.183 58.000 0.069 0.000 1.226 172 F CB 0.864 39.913 39.000 0.081 0.000 1.140 172 F HN 0.589 nan 8.300 nan 0.000 0.557 173 K N 5.130 125.020 120.400 -0.850 0.000 2.159 173 K HA 0.200 4.507 4.320 -0.022 0.000 0.210 173 K C -0.088 176.041 176.600 -0.786 0.000 1.026 173 K CA 0.577 56.507 56.287 -0.597 0.000 0.959 173 K CB 0.025 32.326 32.500 -0.331 0.000 0.890 173 K HN 0.817 nan 8.250 nan 0.000 0.459 174 R N -0.935 118.965 120.500 -0.999 0.000 2.741 174 R HA 0.361 4.687 4.340 -0.022 0.000 0.276 174 R C -1.034 175.095 176.300 -0.285 0.000 1.028 174 R CA -0.796 55.021 56.100 -0.471 0.000 0.865 174 R CB 0.438 30.624 30.300 -0.190 0.000 1.268 174 R HN -0.178 nan 8.270 nan 0.000 0.475 175 M N 1.538 121.138 119.600 0.000 0.000 2.264 175 M HA 0.397 4.863 4.480 -0.022 0.000 0.352 175 M C -0.956 175.290 176.300 -0.089 0.000 1.173 175 M CA -1.136 54.149 55.300 -0.025 0.000 1.075 175 M CB 1.045 33.682 32.600 0.063 0.000 1.621 175 M HN 0.464 nan 8.290 nan 0.000 0.457 176 L N 3.206 124.343 121.223 -0.143 0.000 2.296 176 L HA 0.349 4.676 4.340 -0.022 0.000 0.286 176 L C -0.112 176.715 176.870 -0.072 0.000 1.023 176 L CA -0.265 54.515 54.840 -0.099 0.000 0.812 176 L CB 0.892 42.879 42.059 -0.120 0.000 1.223 176 L HN 0.505 nan 8.230 nan 0.000 0.421 177 D N 2.628 123.000 120.400 -0.048 0.000 2.390 177 D HA 0.325 4.952 4.640 -0.022 0.000 0.249 177 D C -0.305 175.975 176.300 -0.033 0.000 1.144 177 D CA 0.275 54.247 54.000 -0.047 0.000 0.880 177 D CB 1.795 42.573 40.800 -0.036 0.000 1.182 177 D HN 0.125 nan 8.370 nan 0.000 0.451 178 V N 3.797 123.689 119.914 -0.036 0.000 3.040 178 V HA 0.349 4.455 4.120 -0.022 0.000 0.312 178 V C -2.067 174.018 176.094 -0.015 0.000 1.115 178 V CA -1.670 60.624 62.300 -0.010 0.000 0.998 178 V CB 2.503 34.352 31.823 0.044 0.000 1.042 178 V HN 0.400 nan 8.190 nan 0.000 0.433 179 P HA 0.142 nan 4.420 nan 0.000 0.282 179 P C -0.770 176.523 177.300 -0.012 0.000 1.286 179 P CA -0.347 62.774 63.100 0.035 0.000 0.777 179 P CB 0.338 32.118 31.700 0.134 0.000 1.184 180 D N 0.309 120.708 120.400 -0.001 0.000 2.545 180 D HA 0.112 4.739 4.640 -0.022 0.000 0.227 180 D C -0.402 175.820 176.300 -0.130 0.000 1.150 180 D CA 0.457 54.422 54.000 -0.058 0.000 1.046 180 D CB -0.744 40.095 40.800 0.065 0.000 1.098 180 D HN 0.195 nan 8.370 nan 0.000 0.502 181 c N 1.268 119.664 118.600 -0.340 0.000 2.971 181 c HA 0.639 5.196 4.570 -0.022 0.000 0.310 181 c C -0.581 173.088 174.090 -0.702 0.000 1.285 181 c CA -0.968 55.203 56.329 -0.262 0.000 1.593 181 c CB 1.057 43.596 42.510 0.048 0.000 2.076 181 c HN 0.397 nan 8.230 nan 0.000 0.472 182 Y N -1.167 119.225 120.300 0.154 0.000 2.553 182 Y HA 0.648 5.184 4.550 -0.023 0.000 0.347 182 Y C -0.050 175.997 175.900 0.245 0.000 1.019 182 Y CA -0.316 57.739 58.100 -0.076 0.000 1.032 182 Y CB 0.694 39.176 38.460 0.037 0.000 1.284 182 Y HN 0.970 nan 8.280 nan 0.000 0.466 183 H N -0.226 118.820 119.070 -0.040 0.000 4.850 183 H HA -0.053 4.491 4.556 -0.021 0.000 0.264 183 H C -1.704 173.498 175.328 -0.210 0.000 0.536 183 H CA 0.102 56.110 56.048 -0.066 0.000 0.699 183 H CB -0.402 29.396 29.762 0.061 0.000 0.876 183 H HN 0.645 nan 8.280 nan 0.000 0.309 184 I N 1.796 122.149 120.570 -0.361 0.000 2.500 184 I HA 0.272 4.429 4.170 -0.022 0.000 0.286 184 I C -0.847 174.962 176.117 -0.514 0.000 1.063 184 I CA -0.270 60.846 61.300 -0.306 0.000 1.062 184 I CB 0.991 38.836 38.000 -0.259 0.000 1.223 184 I HN 0.248 nan 8.210 nan 0.000 0.435 185 F N 6.709 126.722 119.950 0.105 0.000 2.359 185 F HA 0.448 4.963 4.527 -0.021 0.000 0.370 185 F C -2.392 173.476 175.800 0.113 0.000 1.077 185 F CA -2.668 55.163 58.000 -0.283 0.000 1.136 185 F CB 0.719 39.193 39.000 -0.877 0.000 1.387 185 F HN 0.154 nan 8.300 nan 0.000 0.468 186 P HA 0.100 nan 4.420 nan 0.000 0.268 186 P C 0.737 178.318 177.300 0.469 0.000 1.204 186 P CA 0.268 63.652 63.100 0.473 0.000 0.768 186 P CB 0.909 32.851 31.700 0.404 0.000 0.842 187 T N -0.235 114.568 114.554 0.415 0.000 2.958 187 T HA 0.605 4.942 4.350 -0.022 0.000 0.256 187 T C 0.375 175.212 174.700 0.227 0.000 0.983 187 T CA -0.010 62.286 62.100 0.327 0.000 0.924 187 T CB 0.316 69.398 68.868 0.355 0.000 1.136 187 T HN 0.464 nan 8.240 nan 0.000 0.506 188 A N 1.220 124.173 122.820 0.222 0.000 2.599 188 A HA 0.741 5.048 4.320 -0.022 0.000 0.290 188 A C -2.555 175.111 177.584 0.137 0.000 1.101 188 A CA -1.418 50.703 52.037 0.140 0.000 0.674 188 A CB 0.503 19.554 19.000 0.085 0.000 1.277 188 A HN -0.108 nan 8.150 nan 0.000 0.419 189 P HA -0.081 nan 4.420 nan 0.000 0.223 189 P C 0.076 177.342 177.300 -0.057 0.000 1.144 189 P CA 2.020 65.151 63.100 0.052 0.000 0.783 189 P CB 0.161 31.868 31.700 0.012 0.000 0.771 190 D N -3.940 116.359 120.400 -0.170 0.000 2.594 190 D HA 0.087 4.713 4.640 -0.022 0.000 0.256 190 D C -0.442 175.688 176.300 -0.284 0.000 1.393 190 D CA -0.118 53.502 54.000 -0.633 0.000 0.797 190 D CB -0.289 40.149 40.800 -0.603 0.000 1.110 190 D HN -0.127 nan 8.370 nan 0.000 0.495 191 T N 0.638 115.256 114.554 0.105 0.000 2.952 191 T HA 0.628 4.965 4.350 -0.022 0.000 0.305 191 T C -1.067 173.836 174.700 0.339 0.000 1.064 191 T CA -0.719 61.453 62.100 0.120 0.000 1.008 191 T CB 1.543 70.424 68.868 0.022 0.000 1.078 191 T HN 0.186 nan 8.240 nan 0.000 0.459 192 F N 0.436 120.473 119.950 0.145 0.000 2.678 192 F HA 0.863 5.377 4.527 -0.021 0.000 0.308 192 F C -2.263 173.582 175.800 0.075 0.000 1.118 192 F CA -1.828 56.297 58.000 0.208 0.000 0.959 192 F CB 0.799 39.916 39.000 0.196 0.000 1.305 192 F HN 0.388 nan 8.300 nan 0.000 0.443 193 F N 2.420 122.573 119.950 0.338 0.000 2.470 193 F HA 0.821 5.334 4.527 -0.023 0.000 0.329 193 F C 0.058 176.145 175.800 0.478 0.000 1.072 193 F CA -0.887 57.271 58.000 0.262 0.000 0.989 193 F CB 2.155 41.248 39.000 0.154 0.000 1.193 193 F HN 0.420 nan 8.300 nan 0.000 0.481 194 M N 1.298 121.232 119.600 0.557 0.000 2.658 194 M HA 0.325 4.792 4.480 -0.022 0.000 0.295 194 M C -1.151 175.515 176.300 0.610 0.000 1.248 194 M CA -0.755 54.879 55.300 0.558 0.000 0.843 194 M CB 2.797 35.619 32.600 0.371 0.000 1.749 194 M HN 0.582 nan 8.290 nan 0.000 0.464 195 H N 0.778 120.187 119.070 0.565 0.000 2.504 195 H HA 0.460 5.002 4.556 -0.023 0.000 0.322 195 H C -1.517 174.063 175.328 0.419 0.000 1.055 195 H CA -0.742 55.591 56.048 0.475 0.000 1.231 195 H CB 0.983 30.992 29.762 0.411 0.000 1.417 195 H HN 0.767 nan 8.280 nan 0.000 0.472 196 c N 4.777 123.431 118.600 0.089 0.000 2.351 196 c HA 0.221 4.777 4.570 -0.022 0.000 0.359 196 c C 2.109 176.126 174.090 -0.123 0.000 1.193 196 c CA -0.784 55.572 56.329 0.045 0.000 2.270 196 c CB 1.115 43.737 42.510 0.188 0.000 2.369 196 c HN 0.976 nan 8.230 nan 0.000 0.553 197 R N 1.193 121.740 120.500 0.080 0.000 2.105 197 R HA -0.167 4.160 4.340 -0.022 0.000 0.239 197 R C 1.384 177.678 176.300 -0.010 0.000 1.135 197 R CA 2.476 58.618 56.100 0.071 0.000 0.967 197 R CB -0.342 30.061 30.300 0.172 0.000 0.861 197 R HN 0.942 nan 8.270 nan 0.000 0.442 198 D N -1.415 118.971 120.400 -0.024 0.000 2.378 198 D HA 0.010 4.637 4.640 -0.022 0.000 0.227 198 D C 1.066 177.255 176.300 -0.186 0.000 1.012 198 D CA 0.976 54.928 54.000 -0.080 0.000 0.905 198 D CB 0.004 40.757 40.800 -0.078 0.000 0.895 198 D HN 0.450 nan 8.370 nan 0.000 0.532 199 G N -0.463 108.198 108.800 -0.231 0.000 2.157 199 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.239 199 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.239 199 G C 0.363 175.050 174.900 -0.355 0.000 0.982 199 G CA 0.433 45.144 45.100 -0.648 0.000 0.650 199 G HN 0.866 nan 8.290 nan 0.000 0.527 200 S N -0.907 114.822 115.700 0.049 0.000 2.758 200 S HA 0.890 5.347 4.470 -0.022 0.000 0.292 200 S C -0.355 174.573 174.600 0.548 0.000 1.131 200 S CA -0.867 57.521 58.200 0.312 0.000 0.997 200 S CB 2.424 65.787 63.200 0.271 0.000 1.111 200 S HN 0.774 nan 8.310 nan 0.000 0.552 201 L N 0.637 122.174 121.223 0.523 0.000 2.334 201 L HA 0.808 5.135 4.340 -0.022 0.000 0.273 201 L C -0.149 176.901 176.870 0.300 0.000 1.013 201 L CA -0.537 54.584 54.840 0.467 0.000 0.816 201 L CB 1.570 43.856 42.059 0.379 0.000 1.278 201 L HN 1.053 nan 8.230 nan 0.000 0.431 202 A N 3.344 126.275 122.820 0.185 0.000 2.331 202 A HA 0.627 4.934 4.320 -0.022 0.000 0.320 202 A C -0.755 176.661 177.584 -0.281 0.000 1.138 202 A CA -0.669 51.271 52.037 -0.161 0.000 0.790 202 A CB 0.800 19.638 19.000 -0.270 0.000 1.206 202 A HN 0.606 nan 8.150 nan 0.000 0.470 203 K N 2.342 122.434 120.400 -0.513 0.000 2.240 203 K HA 0.566 4.872 4.320 -0.022 0.000 0.271 203 K C -1.470 174.728 176.600 -0.671 0.000 1.018 203 K CA -0.304 55.423 56.287 -0.933 0.000 0.874 203 K CB 1.019 33.011 32.500 -0.847 0.000 1.098 203 K HN 0.417 nan 8.250 nan 0.000 0.458 204 V N 3.631 123.050 119.914 -0.824 0.000 2.326 204 V HA 0.456 4.562 4.120 -0.022 0.000 0.281 204 V C -0.434 175.318 176.094 -0.571 0.000 1.015 204 V CA -0.950 60.889 62.300 -0.769 0.000 0.823 204 V CB 1.108 32.186 31.823 -1.242 0.000 1.009 204 V HN 0.874 nan 8.190 nan 0.000 0.436 205 A N 6.326 128.981 122.820 -0.275 0.000 2.258 205 A HA 0.910 5.216 4.320 -0.022 0.000 0.316 205 A C -0.710 176.876 177.584 0.004 0.000 1.279 205 A CA -0.369 51.587 52.037 -0.136 0.000 0.876 205 A CB 0.346 19.254 19.000 -0.154 0.000 1.170 205 A HN 0.895 nan 8.150 nan 0.000 0.520 206 F N 1.220 121.115 119.950 -0.091 0.000 2.546 206 F HA 0.881 5.396 4.527 -0.021 0.000 0.320 206 F C 0.356 176.144 175.800 -0.019 0.000 1.076 206 F CA -1.066 56.910 58.000 -0.040 0.000 0.928 206 F CB 1.043 40.051 39.000 0.014 0.000 1.189 206 F HN 0.621 nan 8.300 nan 0.000 0.465 207 G N 0.082 108.884 108.800 0.003 0.000 2.753 207 G HA2 0.358 4.305 3.960 -0.022 0.000 0.285 207 G HA3 0.358 4.305 3.960 -0.022 0.000 0.285 207 G C 0.234 175.155 174.900 0.035 0.000 1.344 207 G CA -0.129 44.930 45.100 -0.068 0.000 1.050 207 G HN 0.890 nan 8.290 nan 0.000 0.532 208 T N -0.994 113.562 114.554 0.004 0.000 2.962 208 T HA 0.065 4.402 4.350 -0.022 0.000 0.270 208 T C 0.640 175.359 174.700 0.032 0.000 1.088 208 T CA 1.855 63.971 62.100 0.027 0.000 1.127 208 T CB -0.470 68.399 68.868 0.001 0.000 0.883 208 T HN 0.701 nan 8.240 nan 0.000 0.493 209 E N -1.717 118.500 120.200 0.028 0.000 2.437 209 E HA 0.543 4.879 4.350 -0.022 0.000 0.280 209 E C -0.177 176.436 176.600 0.022 0.000 1.044 209 E CA -0.886 55.527 56.400 0.022 0.000 0.826 209 E CB 1.065 30.770 29.700 0.009 0.000 1.358 209 E HN 0.204 nan 8.360 nan 0.000 0.459 210 G N 0.350 109.160 108.800 0.017 0.000 2.746 210 G HA2 -0.120 3.827 3.960 -0.022 0.000 0.685 210 G HA3 -0.120 3.827 3.960 -0.022 0.000 0.685 210 G C -0.416 174.495 174.900 0.018 0.000 1.350 210 G CA -0.435 44.672 45.100 0.012 0.000 0.837 210 G HN 0.627 nan 8.290 nan 0.000 0.564 211 T N 3.752 118.311 114.554 0.009 0.000 2.916 211 T HA 0.470 4.806 4.350 -0.022 0.000 0.303 211 T C -1.107 173.600 174.700 0.011 0.000 1.025 211 T CA 0.389 62.493 62.100 0.006 0.000 1.142 211 T CB 0.929 69.795 68.868 -0.002 0.000 0.947 211 T HN 0.701 nan 8.240 nan 0.000 0.544 212 P HA 0.166 nan 4.420 nan 0.000 0.275 212 P C -0.424 176.861 177.300 -0.026 0.000 1.228 212 P CA -0.480 62.633 63.100 0.023 0.000 0.786 212 P CB 0.762 32.485 31.700 0.039 0.000 0.927 213 E N 2.468 122.640 120.200 -0.046 0.000 2.152 213 E HA 0.295 4.632 4.350 -0.022 0.000 0.285 213 E C -0.741 175.785 176.600 -0.124 0.000 1.043 213 E CA -0.423 55.934 56.400 -0.072 0.000 0.839 213 E CB 0.115 29.771 29.700 -0.072 0.000 1.069 213 E HN 0.358 nan 8.360 nan 0.000 0.399 214 I N 3.933 124.435 120.570 -0.114 0.000 2.474 214 I HA 0.333 4.490 4.170 -0.022 0.000 0.294 214 I C -0.086 175.950 176.117 -0.135 0.000 1.005 214 I CA -0.659 60.539 61.300 -0.169 0.000 1.113 214 I CB 2.135 40.046 38.000 -0.149 0.000 1.289 214 I HN 0.530 nan 8.210 nan 0.000 0.436 215 T N 0.622 115.055 114.554 -0.201 0.000 2.883 215 T HA 0.521 4.858 4.350 -0.022 0.000 0.301 215 T C -0.861 173.727 174.700 -0.187 0.000 1.158 215 T CA -0.871 61.168 62.100 -0.101 0.000 1.007 215 T CB 1.929 70.760 68.868 -0.062 0.000 1.186 215 T HN 0.432 nan 8.240 nan 0.000 0.499 216 H N 0.663 119.742 119.070 0.014 0.000 2.573 216 H HA 0.614 5.157 4.556 -0.022 0.000 0.351 216 H C 0.483 175.872 175.328 0.101 0.000 1.163 216 H CA -0.508 55.577 56.048 0.060 0.000 1.205 216 H CB 2.263 32.056 29.762 0.051 0.000 1.605 216 H HN 0.978 nan 8.280 nan 0.000 0.525 217 T N -1.280 113.447 114.554 0.287 0.000 2.880 217 T HA 0.241 4.577 4.350 -0.022 0.000 0.279 217 T C 0.324 175.163 174.700 0.232 0.000 0.990 217 T CA -1.101 61.175 62.100 0.294 0.000 0.938 217 T CB 0.970 70.111 68.868 0.453 0.000 1.206 217 T HN 0.685 nan 8.240 nan 0.000 0.573 218 E N 0.077 120.381 120.200 0.173 0.000 2.408 218 E HA 0.371 4.707 4.350 -0.022 0.000 0.259 218 E C -0.670 175.920 176.600 -0.016 0.000 1.110 218 E CA -1.021 55.398 56.400 0.031 0.000 0.929 218 E CB 0.294 29.970 29.700 -0.041 0.000 0.971 218 E HN 0.357 nan 8.360 nan 0.000 0.438 219 V N 3.157 123.022 119.914 -0.081 0.000 2.446 219 V HA -0.070 4.037 4.120 -0.022 0.000 0.276 219 V C 0.320 176.260 176.094 -0.256 0.000 1.030 219 V CA 0.081 62.281 62.300 -0.165 0.000 1.033 219 V CB -0.691 30.997 31.823 -0.225 0.000 0.993 219 V HN 0.728 nan 8.190 nan 0.000 0.477 220 F N 3.673 123.316 119.950 -0.511 0.000 2.727 220 F HA 0.419 4.932 4.527 -0.023 0.000 0.302 220 F C 0.483 176.042 175.800 -0.402 0.000 1.097 220 F CA -0.616 57.029 58.000 -0.592 0.000 1.330 220 F CB -0.608 37.858 39.000 -0.890 0.000 1.084 220 F HN 0.671 nan 8.300 nan 0.000 0.578 221 H N -1.742 116.863 119.070 -0.775 0.000 3.038 221 H HA 0.624 5.166 4.556 -0.022 0.000 0.362 221 H C -3.346 171.728 175.328 -0.423 0.000 1.167 221 H CA -2.654 53.005 56.048 -0.648 0.000 1.197 221 H CB 0.748 29.892 29.762 -1.029 0.000 1.840 221 H HN -0.191 nan 8.280 nan 0.000 0.540 222 P HA -0.001 nan 4.420 nan 0.000 0.271 222 P C 0.387 177.615 177.300 -0.119 0.000 1.233 222 P CA -0.215 62.789 63.100 -0.160 0.000 0.789 222 P CB 1.390 33.012 31.700 -0.129 0.000 0.951 223 E N 0.294 120.413 120.200 -0.135 0.000 2.268 223 E HA -0.179 4.158 4.350 -0.022 0.000 0.195 223 E C 0.591 177.081 176.600 -0.183 0.000 0.995 223 E CA 0.962 57.304 56.400 -0.095 0.000 0.836 223 E CB -0.014 29.652 29.700 -0.057 0.000 0.763 223 E HN 0.437 nan 8.360 nan 0.000 0.491 224 D N -0.060 120.166 120.400 -0.290 0.000 2.342 224 D HA 0.001 4.628 4.640 -0.022 0.000 0.221 224 D C -0.161 175.571 176.300 -0.947 0.000 1.101 224 D CA -0.055 53.632 54.000 -0.522 0.000 0.837 224 D CB -0.056 40.603 40.800 -0.234 0.000 0.938 224 D HN 0.049 nan 8.370 nan 0.000 0.508 225 E N 0.271 119.990 120.200 -0.802 0.000 2.113 225 E HA 0.274 4.611 4.350 -0.022 0.000 0.273 225 E C -1.111 174.962 176.600 -0.879 0.000 0.924 225 E CA -0.739 55.233 56.400 -0.713 0.000 0.764 225 E CB 0.659 30.160 29.700 -0.331 0.000 1.104 225 E HN -0.085 nan 8.360 nan 0.000 0.406 226 F N 4.326 123.995 119.950 -0.467 0.000 2.391 226 F HA 0.285 4.799 4.527 -0.022 0.000 0.359 226 F C -0.219 175.267 175.800 -0.524 0.000 1.122 226 F CA -0.889 56.716 58.000 -0.658 0.000 1.120 226 F CB 0.410 38.673 39.000 -1.230 0.000 1.142 226 F HN 0.310 nan 8.300 nan 0.000 0.483 227 L N 5.244 126.296 121.223 -0.285 0.000 2.281 227 L HA 0.367 4.694 4.340 -0.022 0.000 0.285 227 L C 0.532 177.540 176.870 0.229 0.000 1.074 227 L CA -0.506 54.218 54.840 -0.195 0.000 0.817 227 L CB 0.334 41.809 42.059 -0.973 0.000 1.168 227 L HN 0.510 nan 8.230 nan 0.000 0.434 228 I N 0.008 120.846 120.570 0.446 0.000 3.045 228 I HA 0.015 4.172 4.170 -0.022 0.000 0.288 228 I C 0.936 177.256 176.117 0.338 0.000 1.238 228 I CA 0.031 61.586 61.300 0.425 0.000 1.396 228 I CB 0.465 38.673 38.000 0.345 0.000 1.355 228 I HN 0.551 nan 8.210 nan 0.000 0.601 229 N N 1.382 120.118 118.700 0.061 0.000 2.494 229 N HA -0.063 4.664 4.740 -0.022 0.000 0.182 229 N C -0.238 174.895 175.510 -0.629 0.000 1.076 229 N CA 0.894 53.723 53.050 -0.369 0.000 0.908 229 N CB -0.344 37.487 38.487 -1.094 0.000 0.967 229 N HN 0.663 nan 8.380 nan 0.000 0.449 230 H N -0.003 118.918 119.070 -0.248 0.000 2.317 230 H HA 0.275 4.817 4.556 -0.023 0.000 0.231 230 H C -2.163 173.068 175.328 -0.160 0.000 1.442 230 H CA -1.545 54.391 56.048 -0.187 0.000 1.336 230 H CB 0.706 30.335 29.762 -0.221 0.000 1.533 230 H HN 0.149 nan 8.280 nan 0.000 0.522 231 P HA 0.250 nan 4.420 nan 0.000 0.274 231 P C -0.350 176.876 177.300 -0.123 0.000 1.246 231 P CA -0.519 62.245 63.100 -0.559 0.000 0.795 231 P CB 1.436 32.109 31.700 -1.711 0.000 1.006 232 A N 1.750 124.523 122.820 -0.079 0.000 2.290 232 A HA 0.509 4.816 4.320 -0.022 0.000 0.310 232 A C -1.374 176.216 177.584 0.010 0.000 1.202 232 A CA -0.354 51.756 52.037 0.122 0.000 0.837 232 A CB 0.165 19.269 19.000 0.173 0.000 1.139 232 A HN 0.578 nan 8.150 nan 0.000 0.509 233 Y N 2.182 122.443 120.300 -0.065 0.000 2.354 233 Y HA 0.522 5.059 4.550 -0.023 0.000 0.330 233 Y C -0.209 175.657 175.900 -0.057 0.000 1.011 233 Y CA -0.915 56.981 58.100 -0.340 0.000 1.099 233 Y CB 2.020 39.907 38.460 -0.955 0.000 1.179 233 Y HN 0.574 nan 8.280 nan 0.000 0.442 234 S N 5.854 121.271 115.700 -0.473 0.000 2.434 234 S HA 0.184 4.641 4.470 -0.022 0.000 0.318 234 S C 0.825 175.002 174.600 -0.706 0.000 1.062 234 S CA -0.414 57.584 58.200 -0.337 0.000 1.116 234 S CB 0.889 64.118 63.200 0.048 0.000 0.977 234 S HN 1.013 nan 8.310 nan 0.000 0.480 235 Q N 4.022 123.379 119.800 -0.737 0.000 2.124 235 Q HA -0.108 4.219 4.340 -0.022 0.000 0.202 235 Q C 1.699 177.574 176.000 -0.209 0.000 0.977 235 Q CA 1.528 57.005 55.803 -0.544 0.000 0.850 235 Q CB 0.037 28.672 28.738 -0.171 0.000 0.901 235 Q HN 0.718 nan 8.270 nan 0.000 0.429 236 K N -0.625 119.697 120.400 -0.129 0.000 2.057 236 K HA -0.116 4.191 4.320 -0.022 0.000 0.207 236 K C 1.793 178.364 176.600 -0.049 0.000 1.049 236 K CA 1.235 57.488 56.287 -0.056 0.000 0.931 236 K CB -0.041 32.439 32.500 -0.033 0.000 0.714 236 K HN 0.169 nan 8.250 nan 0.000 0.440 237 A N 0.027 122.812 122.820 -0.058 0.000 2.178 237 A HA 0.187 4.494 4.320 -0.022 0.000 0.211 237 A C 1.308 178.853 177.584 -0.064 0.000 1.157 237 A CA 0.783 52.807 52.037 -0.022 0.000 0.780 237 A CB -0.082 18.962 19.000 0.072 0.000 0.828 237 A HN 0.405 nan 8.150 nan 0.000 0.476 238 G N -0.694 108.031 108.800 -0.124 0.000 2.198 238 G HA2 -0.268 3.678 3.960 -0.022 0.000 0.260 238 G HA3 -0.268 3.678 3.960 -0.022 0.000 0.260 238 G C 0.163 175.000 174.900 -0.104 0.000 1.025 238 G CA 0.589 45.639 45.100 -0.083 0.000 0.769 238 G HN 0.709 nan 8.290 nan 0.000 0.507 239 R N -0.152 120.242 120.500 -0.176 0.000 2.294 239 R HA 0.713 5.040 4.340 -0.022 0.000 0.319 239 R C -0.318 175.838 176.300 -0.240 0.000 0.984 239 R CA -0.981 54.959 56.100 -0.267 0.000 0.861 239 R CB 0.694 30.726 30.300 -0.448 0.000 1.104 239 R HN 0.240 nan 8.270 nan 0.000 0.451 240 L N 5.657 126.719 121.223 -0.269 0.000 2.294 240 L HA 0.485 4.812 4.340 -0.022 0.000 0.283 240 L C -1.109 175.589 176.870 -0.286 0.000 1.015 240 L CA -0.968 53.673 54.840 -0.331 0.000 0.831 240 L CB 1.582 43.312 42.059 -0.549 0.000 1.217 240 L HN 0.446 nan 8.230 nan 0.000 0.420 241 V N 4.740 124.495 119.914 -0.265 0.000 2.311 241 V HA 0.251 4.358 4.120 -0.022 0.000 0.275 241 V C -0.643 175.425 176.094 -0.044 0.000 1.022 241 V CA -0.470 61.749 62.300 -0.135 0.000 0.830 241 V CB 1.208 32.952 31.823 -0.132 0.000 1.012 241 V HN 0.626 nan 8.190 nan 0.000 0.452 242 W N 8.293 129.559 121.300 -0.057 0.000 2.296 242 W HA 0.491 5.137 4.660 -0.023 0.000 0.316 242 W C -2.835 173.717 176.519 0.055 0.000 1.022 242 W CA -2.793 54.542 57.345 -0.016 0.000 1.324 242 W CB 2.137 31.570 29.460 -0.045 0.000 1.227 242 W HN 0.408 nan 8.180 nan 0.000 0.409 243 P HA 0.275 nan 4.420 nan 0.000 0.278 243 P C 0.017 177.493 177.300 0.293 0.000 1.258 243 P CA 0.255 63.518 63.100 0.271 0.000 0.811 243 P CB 1.409 33.232 31.700 0.205 0.000 1.063 244 T N -2.194 112.474 114.554 0.189 0.000 2.919 244 T HA 0.304 4.641 4.350 -0.022 0.000 0.282 244 T C 0.720 175.578 174.700 0.264 0.000 1.020 244 T CA -0.249 61.937 62.100 0.145 0.000 0.994 244 T CB 0.147 69.024 68.868 0.014 0.000 1.180 244 T HN 0.135 nan 8.240 nan 0.000 0.566 245 Y N 1.000 121.321 120.300 0.034 0.000 2.315 245 Y HA -0.026 4.511 4.550 -0.023 0.000 0.288 245 Y C 2.978 178.871 175.900 -0.012 0.000 1.154 245 Y CA 1.549 59.650 58.100 0.001 0.000 1.229 245 Y CB -1.377 37.039 38.460 -0.074 0.000 0.980 245 Y HN 0.897 nan 8.280 nan 0.000 0.540 246 T N -4.520 110.117 114.554 0.138 0.000 3.107 246 T HA 0.397 4.733 4.350 -0.022 0.000 0.249 246 T C 1.771 176.509 174.700 0.064 0.000 1.096 246 T CA 0.594 62.734 62.100 0.067 0.000 1.012 246 T CB -0.058 68.820 68.868 0.017 0.000 0.977 246 T HN 0.408 nan 8.240 nan 0.000 0.527 247 G N 1.402 110.252 108.800 0.085 0.000 2.176 247 G HA2 -0.254 3.692 3.960 -0.022 0.000 0.232 247 G HA3 -0.254 3.692 3.960 -0.022 0.000 0.232 247 G C -0.009 174.910 174.900 0.032 0.000 0.986 247 G CA 0.065 45.208 45.100 0.071 0.000 0.643 247 G HN 0.810 nan 8.290 nan 0.000 0.522 248 K N 0.719 121.122 120.400 0.005 0.000 2.401 248 K HA 0.504 4.811 4.320 -0.022 0.000 0.278 248 K C 0.061 176.629 176.600 -0.053 0.000 1.018 248 K CA -0.167 56.085 56.287 -0.059 0.000 0.981 248 K CB 0.092 32.528 32.500 -0.106 0.000 0.933 248 K HN 0.277 nan 8.250 nan 0.000 0.477 249 I N 4.750 125.268 120.570 -0.088 0.000 2.389 249 I HA 0.163 4.320 4.170 -0.022 0.000 0.288 249 I C -0.256 175.809 176.117 -0.086 0.000 0.999 249 I CA -0.849 60.436 61.300 -0.025 0.000 1.129 249 I CB 1.366 39.377 38.000 0.018 0.000 1.288 249 I HN 0.547 nan 8.210 nan 0.000 0.444 250 H N 6.504 125.647 119.070 0.122 0.000 2.594 250 H HA 0.348 4.891 4.556 -0.022 0.000 0.304 250 H C -0.686 174.709 175.328 0.112 0.000 1.068 250 H CA -0.280 55.865 56.048 0.162 0.000 1.308 250 H CB 1.350 31.287 29.762 0.292 0.000 1.409 250 H HN 0.506 nan 8.280 nan 0.000 0.460 251 Q N 3.255 123.139 119.800 0.139 0.000 2.307 251 Q HA 0.379 4.705 4.340 -0.022 0.000 0.262 251 Q C -0.644 175.318 176.000 -0.063 0.000 0.961 251 Q CA -0.953 54.849 55.803 -0.002 0.000 0.882 251 Q CB 1.973 30.680 28.738 -0.052 0.000 1.264 251 Q HN 0.436 nan 8.270 nan 0.000 0.446 252 I N 1.667 122.111 120.570 -0.211 0.000 2.406 252 I HA 0.159 4.316 4.170 -0.022 0.000 0.290 252 I C -0.540 175.339 176.117 -0.397 0.000 0.999 252 I CA -0.627 60.425 61.300 -0.414 0.000 1.124 252 I CB 1.726 39.355 38.000 -0.618 0.000 1.289 252 I HN 0.430 nan 8.210 nan 0.000 0.441 253 D N 5.872 126.040 120.400 -0.387 0.000 2.373 253 D HA 0.359 4.986 4.640 -0.022 0.000 0.227 253 D C 0.006 176.097 176.300 -0.349 0.000 1.091 253 D CA -0.213 53.611 54.000 -0.295 0.000 0.840 253 D CB 1.121 41.801 40.800 -0.199 0.000 1.060 253 D HN 0.239 nan 8.370 nan 0.000 0.502 254 L N 3.123 124.153 121.223 -0.322 0.000 2.693 254 L HA 0.093 4.420 4.340 -0.022 0.000 0.235 254 L C 2.278 179.057 176.870 -0.152 0.000 1.127 254 L CA 0.401 55.035 54.840 -0.344 0.000 0.914 254 L CB -0.954 40.830 42.059 -0.459 0.000 1.193 254 L HN 0.588 nan 8.230 nan 0.000 0.502 255 S N -0.506 115.128 115.700 -0.110 0.000 2.407 255 S HA -0.237 4.219 4.470 -0.022 0.000 0.235 255 S C 2.016 176.598 174.600 -0.030 0.000 1.036 255 S CA 1.639 59.808 58.200 -0.052 0.000 1.013 255 S CB -0.666 62.504 63.200 -0.049 0.000 0.820 255 S HN 0.539 nan 8.310 nan 0.000 0.476 256 S N 0.194 115.866 115.700 -0.046 0.000 2.561 256 S HA 0.423 4.880 4.470 -0.022 0.000 0.225 256 S C 1.667 176.271 174.600 0.007 0.000 0.977 256 S CA 0.695 58.882 58.200 -0.021 0.000 0.926 256 S CB -0.556 62.625 63.200 -0.032 0.000 0.769 256 S HN 1.605 nan 8.310 nan 0.000 0.533 257 G N 0.225 109.039 108.800 0.024 0.000 2.213 257 G HA2 -0.151 3.796 3.960 -0.022 0.000 0.236 257 G HA3 -0.151 3.796 3.960 -0.022 0.000 0.236 257 G C -0.422 174.584 174.900 0.176 0.000 0.991 257 G CA 0.149 45.308 45.100 0.099 0.000 0.629 257 G HN 0.564 nan 8.290 nan 0.000 0.517 258 D N 0.435 120.884 120.400 0.081 0.000 2.738 258 D HA 0.622 5.248 4.640 -0.022 0.000 0.237 258 D C 0.442 176.681 176.300 -0.102 0.000 1.123 258 D CA 0.392 54.460 54.000 0.113 0.000 0.856 258 D CB 1.693 42.532 40.800 0.065 0.000 1.552 258 D HN 0.624 nan 8.370 nan 0.000 0.480 259 A N 2.074 124.795 122.820 -0.164 0.000 2.520 259 A HA 0.171 4.478 4.320 -0.022 0.000 0.245 259 A C 0.248 177.534 177.584 -0.497 0.000 1.072 259 A CA 0.472 52.192 52.037 -0.528 0.000 0.761 259 A CB 0.157 18.812 19.000 -0.575 0.000 1.004 259 A HN 0.431 nan 8.150 nan 0.000 0.499 260 K N 3.271 123.307 120.400 -0.606 0.000 2.604 260 K HA 0.456 4.763 4.320 -0.022 0.000 0.247 260 K C -1.708 174.610 176.600 -0.470 0.000 0.956 260 K CA -0.390 55.669 56.287 -0.380 0.000 0.896 260 K CB 0.532 32.907 32.500 -0.208 0.000 1.131 260 K HN 0.504 nan 8.250 nan 0.000 0.440 261 F N 4.762 124.655 119.950 -0.094 0.000 2.471 261 F HA 0.180 4.693 4.527 -0.023 0.000 0.365 261 F C 0.340 176.116 175.800 -0.039 0.000 1.095 261 F CA -0.548 57.404 58.000 -0.079 0.000 1.174 261 F CB 0.293 39.270 39.000 -0.039 0.000 1.105 261 F HN 0.273 nan 8.300 nan 0.000 0.535 262 L N 5.094 126.365 121.223 0.079 0.000 2.468 262 L HA 0.424 4.751 4.340 -0.022 0.000 0.254 262 L C -1.876 175.040 176.870 0.077 0.000 1.171 262 L CA -2.071 52.797 54.840 0.047 0.000 0.809 262 L CB -0.471 41.584 42.059 -0.007 0.000 1.155 262 L HN 0.367 nan 8.230 nan 0.000 0.473 263 P HA 0.180 nan 4.420 nan 0.000 0.267 263 P C -0.933 176.373 177.300 0.010 0.000 1.205 263 P CA -0.236 62.881 63.100 0.028 0.000 0.765 263 P CB 0.473 32.178 31.700 0.009 0.000 0.828 264 A N 3.186 126.001 122.820 -0.008 0.000 2.483 264 A HA 0.377 4.683 4.320 -0.022 0.000 0.238 264 A C 0.032 177.572 177.584 -0.072 0.000 1.070 264 A CA 0.112 52.101 52.037 -0.079 0.000 0.770 264 A CB 0.091 19.001 19.000 -0.150 0.000 1.008 264 A HN 0.399 nan 8.150 nan 0.000 0.497 265 V N 1.134 120.997 119.914 -0.085 0.000 3.001 265 V HA 0.492 4.599 4.120 -0.022 0.000 0.314 265 V C -0.533 175.519 176.094 -0.071 0.000 1.099 265 V CA -0.593 61.669 62.300 -0.062 0.000 0.989 265 V CB 2.148 33.947 31.823 -0.041 0.000 1.040 265 V HN 0.966 nan 8.190 nan 0.000 0.434 266 E N 1.109 121.274 120.200 -0.059 0.000 2.102 266 E HA 0.644 4.980 4.350 -0.022 0.000 0.263 266 E C 0.595 177.165 176.600 -0.049 0.000 0.894 266 E CA 0.096 56.463 56.400 -0.055 0.000 0.746 266 E CB 1.464 31.131 29.700 -0.056 0.000 1.129 266 E HN 0.740 nan 8.360 nan 0.000 0.416 267 A N 5.015 127.815 122.820 -0.033 0.000 1.972 267 A HA -0.000 4.306 4.320 -0.022 0.000 0.219 267 A C 0.612 178.163 177.584 -0.056 0.000 1.169 267 A CA 0.874 52.891 52.037 -0.033 0.000 0.635 267 A CB -0.164 18.838 19.000 0.005 0.000 0.810 267 A HN 0.560 nan 8.150 nan 0.000 0.446 268 L N 0.416 121.612 121.223 -0.046 0.000 2.334 268 L HA 0.357 4.684 4.340 -0.022 0.000 0.275 268 L C 0.796 177.610 176.870 -0.094 0.000 1.036 268 L CA -0.676 54.118 54.840 -0.076 0.000 0.807 268 L CB 1.811 43.860 42.059 -0.016 0.000 1.231 268 L HN 0.323 nan 8.230 nan 0.000 0.438 269 T N -2.569 111.899 114.554 -0.143 0.000 2.788 269 T HA 0.135 4.471 4.350 -0.022 0.000 0.287 269 T C 0.984 175.627 174.700 -0.095 0.000 1.007 269 T CA -0.747 61.278 62.100 -0.125 0.000 1.005 269 T CB 1.143 69.916 68.868 -0.158 0.000 1.012 269 T HN 0.520 nan 8.240 nan 0.000 0.530 270 E N 0.869 121.025 120.200 -0.075 0.000 2.058 270 E HA -0.161 4.176 4.350 -0.022 0.000 0.194 270 E C 2.476 179.047 176.600 -0.049 0.000 0.997 270 E CA 1.673 58.042 56.400 -0.051 0.000 0.801 270 E CB -1.078 28.595 29.700 -0.045 0.000 0.746 270 E HN 0.831 nan 8.360 nan 0.000 0.450 271 A N 1.636 124.414 122.820 -0.071 0.000 1.858 271 A HA -0.240 4.067 4.320 -0.022 0.000 0.216 271 A C 2.102 179.649 177.584 -0.061 0.000 1.190 271 A CA 1.805 53.803 52.037 -0.065 0.000 0.617 271 A CB -0.575 18.371 19.000 -0.090 0.000 0.827 271 A HN 0.257 nan 8.150 nan 0.000 0.443 272 E N -0.457 119.652 120.200 -0.152 0.000 2.058 272 E HA -0.208 4.129 4.350 -0.022 0.000 0.194 272 E C 2.340 179.003 176.600 0.105 0.000 0.997 272 E CA 1.238 57.521 56.400 -0.195 0.000 0.801 272 E CB -0.239 29.148 29.700 -0.523 0.000 0.746 272 E HN 0.519 nan 8.360 nan 0.000 0.450 273 R N 0.481 121.008 120.500 0.045 0.000 2.081 273 R HA -0.080 4.246 4.340 -0.022 0.000 0.235 273 R C 2.367 178.712 176.300 0.075 0.000 1.131 273 R CA 1.120 57.266 56.100 0.076 0.000 0.960 273 R CB -0.364 29.951 30.300 0.026 0.000 0.856 273 R HN 0.116 nan 8.270 nan 0.000 0.436 274 A N 1.223 124.073 122.820 0.049 0.000 2.067 274 A HA -0.128 4.179 4.320 -0.022 0.000 0.219 274 A C 1.140 178.766 177.584 0.070 0.000 1.158 274 A CA 1.298 53.361 52.037 0.042 0.000 0.661 274 A CB -0.045 18.968 19.000 0.021 0.000 0.801 274 A HN 0.126 nan 8.150 nan 0.000 0.452 275 D N -1.172 119.306 120.400 0.131 0.000 2.358 275 D HA 0.300 4.926 4.640 -0.022 0.000 0.224 275 D C 1.222 177.608 176.300 0.143 0.000 1.123 275 D CA 0.921 55.021 54.000 0.166 0.000 0.833 275 D CB 0.110 41.067 40.800 0.261 0.000 0.946 275 D HN 0.535 nan 8.370 nan 0.000 0.505 276 G N 0.592 109.456 108.800 0.107 0.000 2.141 276 G HA2 -0.261 3.685 3.960 -0.022 0.000 0.242 276 G HA3 -0.261 3.685 3.960 -0.022 0.000 0.242 276 G C -0.116 174.768 174.900 -0.026 0.000 0.982 276 G CA -0.424 44.683 45.100 0.012 0.000 0.662 276 G HN 0.169 nan 8.290 nan 0.000 0.527 277 W N 0.543 121.808 121.300 -0.058 0.000 2.216 277 W HA 0.757 5.403 4.660 -0.022 0.000 0.326 277 W C 1.065 177.560 176.519 -0.041 0.000 1.319 277 W CA -0.061 57.245 57.345 -0.066 0.000 1.213 277 W CB 0.524 29.927 29.460 -0.096 0.000 1.171 277 W HN 0.208 nan 8.180 nan 0.000 0.557 278 R N 3.036 123.627 120.500 0.153 0.000 2.692 278 R HA 0.345 4.672 4.340 -0.022 0.000 0.269 278 R C -2.568 173.802 176.300 0.118 0.000 1.030 278 R CA -1.912 54.251 56.100 0.106 0.000 0.882 278 R CB 2.291 32.609 30.300 0.031 0.000 1.250 278 R HN 0.126 nan 8.270 nan 0.000 0.465 279 P HA 0.297 nan 4.420 nan 0.000 0.274 279 P C -0.744 176.616 177.300 0.100 0.000 1.246 279 P CA -0.259 62.919 63.100 0.130 0.000 0.795 279 P CB 1.181 32.964 31.700 0.137 0.000 1.006 280 G N -1.377 107.490 108.800 0.112 0.000 2.716 280 G HA2 0.581 4.528 3.960 -0.022 0.000 0.299 280 G HA3 0.581 4.528 3.960 -0.022 0.000 0.299 280 G C -0.760 174.207 174.900 0.112 0.000 1.450 280 G CA 0.037 45.193 45.100 0.093 0.000 0.968 280 G HN 0.819 nan 8.290 nan 0.000 0.566 281 G N 0.179 109.051 108.800 0.119 0.000 2.291 281 G HA2 0.131 4.078 3.960 -0.022 0.000 0.249 281 G HA3 0.131 4.078 3.960 -0.022 0.000 0.249 281 G C 0.185 175.221 174.900 0.226 0.000 1.340 281 G CA 0.271 45.465 45.100 0.157 0.000 1.017 281 G HN 0.955 nan 8.290 nan 0.000 0.470 282 W N 0.166 121.416 121.300 -0.082 0.000 3.531 282 W HA 0.312 4.958 4.660 -0.024 0.000 0.243 282 W C 0.637 176.894 176.519 -0.437 0.000 1.079 282 W CA 0.515 57.694 57.345 -0.277 0.000 2.370 282 W CB 0.286 29.607 29.460 -0.232 0.000 1.270 282 W HN 0.452 nan 8.180 nan 0.000 0.576 283 Q N 2.392 122.120 119.800 -0.120 0.000 2.664 283 Q HA 0.002 4.328 4.340 -0.022 0.000 0.223 283 Q C 0.934 176.983 176.000 0.081 0.000 1.298 283 Q CA 0.137 55.908 55.803 -0.053 0.000 0.965 283 Q CB 0.811 29.614 28.738 0.107 0.000 1.510 283 Q HN 0.402 nan 8.270 nan 0.000 0.567 284 Q N 0.025 119.876 119.800 0.084 0.000 2.311 284 Q HA -0.013 4.313 4.340 -0.022 0.000 0.203 284 Q C 0.470 176.566 176.000 0.161 0.000 0.954 284 Q CA 0.558 56.441 55.803 0.132 0.000 0.885 284 Q CB 0.371 29.190 28.738 0.135 0.000 0.963 284 Q HN 0.352 nan 8.270 nan 0.000 0.471 285 V N -1.449 118.565 119.914 0.166 0.000 2.815 285 V HA 0.869 4.976 4.120 -0.022 0.000 0.314 285 V C -0.547 175.685 176.094 0.229 0.000 1.064 285 V CA -1.164 61.253 62.300 0.195 0.000 0.952 285 V CB 1.627 33.549 31.823 0.165 0.000 1.020 285 V HN 0.052 nan 8.190 nan 0.000 0.439 286 A N 2.323 125.320 122.820 0.295 0.000 2.475 286 A HA 0.862 5.168 4.320 -0.022 0.000 0.301 286 A C -1.828 176.038 177.584 0.469 0.000 1.059 286 A CA -0.632 51.589 52.037 0.308 0.000 0.710 286 A CB 1.913 21.022 19.000 0.181 0.000 1.288 286 A HN 1.321 nan 8.150 nan 0.000 0.408 287 Y N 1.003 121.456 120.300 0.255 0.000 2.354 287 Y HA 0.547 5.084 4.550 -0.023 0.000 0.330 287 Y C -0.771 175.275 175.900 0.242 0.000 1.011 287 Y CA -0.514 57.745 58.100 0.265 0.000 1.099 287 Y CB 1.421 39.966 38.460 0.140 0.000 1.179 287 Y HN 0.896 nan 8.280 nan 0.000 0.442 288 H N 5.862 124.734 119.070 -0.330 0.000 2.604 288 H HA 0.361 4.904 4.556 -0.022 0.000 0.306 288 H C 1.174 176.057 175.328 -0.742 0.000 1.075 288 H CA -0.010 55.844 56.048 -0.323 0.000 1.357 288 H CB 0.978 30.730 29.762 -0.017 0.000 1.426 288 H HN 0.880 nan 8.280 nan 0.000 0.470 289 R N 3.812 123.873 120.500 -0.732 0.000 2.082 289 R HA -0.136 4.191 4.340 -0.022 0.000 0.228 289 R C 2.004 178.193 176.300 -0.184 0.000 1.140 289 R CA 1.681 57.536 56.100 -0.407 0.000 0.920 289 R CB -0.563 29.626 30.300 -0.185 0.000 0.828 289 R HN 0.728 nan 8.270 nan 0.000 0.430 290 A N 1.050 123.782 122.820 -0.147 0.000 1.903 290 A HA -0.187 4.120 4.320 -0.022 0.000 0.219 290 A C 2.242 179.916 177.584 0.149 0.000 1.191 290 A CA 1.763 53.834 52.037 0.056 0.000 0.638 290 A CB -0.709 18.365 19.000 0.125 0.000 0.823 290 A HN 0.442 nan 8.150 nan 0.000 0.451 291 L N -1.637 119.802 121.223 0.359 0.000 2.418 291 L HA -0.008 4.319 4.340 -0.022 0.000 0.218 291 L C 0.713 177.614 176.870 0.051 0.000 1.125 291 L CA 0.681 55.599 54.840 0.130 0.000 0.835 291 L CB -0.367 41.671 42.059 -0.034 0.000 0.953 291 L HN 0.539 nan 8.230 nan 0.000 0.454 292 D N 1.113 121.511 120.400 -0.003 0.000 2.697 292 D HA -0.207 4.419 4.640 -0.022 0.000 0.238 292 D C 0.087 176.400 176.300 0.021 0.000 1.152 292 D CA 0.602 54.595 54.000 -0.011 0.000 0.666 292 D CB -0.266 40.592 40.800 0.095 0.000 1.037 292 D HN 0.273 nan 8.370 nan 0.000 0.423 293 R N 0.227 120.684 120.500 -0.071 0.000 2.778 293 R HA 0.749 5.076 4.340 -0.022 0.000 0.277 293 R C -0.045 176.254 176.300 -0.002 0.000 0.977 293 R CA -1.044 55.009 56.100 -0.077 0.000 0.950 293 R CB 1.491 31.670 30.300 -0.202 0.000 1.165 293 R HN 0.151 nan 8.270 nan 0.000 0.474 294 I N 2.352 122.861 120.570 -0.102 0.000 2.441 294 I HA 0.345 4.501 4.170 -0.022 0.000 0.295 294 I C -1.089 174.890 176.117 -0.230 0.000 0.994 294 I CA -0.838 60.491 61.300 0.048 0.000 1.144 294 I CB 1.267 39.326 38.000 0.099 0.000 1.314 294 I HN 0.413 nan 8.210 nan 0.000 0.445 295 Y N 6.200 126.570 120.300 0.116 0.000 2.364 295 Y HA 0.662 5.198 4.550 -0.022 0.000 0.340 295 Y C -0.587 175.374 175.900 0.102 0.000 0.975 295 Y CA -0.931 57.222 58.100 0.089 0.000 1.089 295 Y CB 1.795 40.320 38.460 0.107 0.000 1.192 295 Y HN 0.339 nan 8.280 nan 0.000 0.454 296 L N 3.797 125.139 121.223 0.198 0.000 2.438 296 L HA 0.546 4.872 4.340 -0.022 0.000 0.270 296 L C -1.483 175.494 176.870 0.179 0.000 0.972 296 L CA -0.540 54.404 54.840 0.173 0.000 0.831 296 L CB 1.656 43.789 42.059 0.124 0.000 1.273 296 L HN 0.643 nan 8.230 nan 0.000 0.405 297 L N 5.846 127.180 121.223 0.186 0.000 2.433 297 L HA 0.506 4.833 4.340 -0.022 0.000 0.275 297 L C -0.230 176.765 176.870 0.208 0.000 1.128 297 L CA -0.192 54.765 54.840 0.196 0.000 0.875 297 L CB 0.778 42.940 42.059 0.173 0.000 1.171 297 L HN 0.594 nan 8.230 nan 0.000 0.463 298 V N 0.266 120.345 119.914 0.274 0.000 3.160 298 V HA 0.800 4.907 4.120 -0.022 0.000 0.310 298 V C -0.999 175.317 176.094 0.370 0.000 1.181 298 V CA -0.658 61.826 62.300 0.306 0.000 1.047 298 V CB 2.465 34.494 31.823 0.342 0.000 1.068 298 V HN 0.711 nan 8.190 nan 0.000 0.441 299 D N -0.732 119.776 120.400 0.180 0.000 2.804 299 D HA 0.216 4.843 4.640 -0.022 0.000 0.309 299 D C -1.588 174.308 176.300 -0.674 0.000 1.311 299 D CA -0.474 53.356 54.000 -0.282 0.000 0.765 299 D CB 1.991 42.790 40.800 -0.001 0.000 1.293 299 D HN 0.803 nan 8.370 nan 0.000 0.434 300 Q N 0.977 120.187 119.800 -0.983 0.000 2.296 300 Q HA 0.539 4.866 4.340 -0.022 0.000 0.257 300 Q C -0.131 175.663 176.000 -0.344 0.000 0.942 300 Q CA -0.213 55.121 55.803 -0.781 0.000 0.939 300 Q CB 1.709 29.944 28.738 -0.839 0.000 1.198 300 Q HN 0.335 nan 8.270 nan 0.000 0.429 301 R N 0.399 120.772 120.500 -0.213 0.000 2.712 301 R HA 0.335 4.662 4.340 -0.022 0.000 0.272 301 R C -1.618 174.643 176.300 -0.066 0.000 1.032 301 R CA -0.958 55.078 56.100 -0.107 0.000 0.874 301 R CB 0.804 31.063 30.300 -0.070 0.000 1.256 301 R HN 0.507 nan 8.270 nan 0.000 0.468 302 D N 0.246 120.629 120.400 -0.027 0.000 2.382 302 D HA -0.039 4.588 4.640 -0.022 0.000 0.240 302 D C 0.961 177.239 176.300 -0.036 0.000 1.146 302 D CA 0.024 54.022 54.000 -0.004 0.000 0.897 302 D CB 1.191 42.022 40.800 0.052 0.000 1.197 302 D HN 0.617 nan 8.370 nan 0.000 0.432 303 E N 1.052 121.185 120.200 -0.112 0.000 2.333 303 E HA -0.154 4.183 4.350 -0.022 0.000 0.198 303 E C 0.444 176.763 176.600 -0.468 0.000 1.007 303 E CA 0.781 56.982 56.400 -0.330 0.000 0.845 303 E CB -0.186 29.216 29.700 -0.496 0.000 0.766 303 E HN 0.606 nan 8.360 nan 0.000 0.507 304 W N 0.773 122.150 121.300 0.128 0.000 3.015 304 W HA 0.336 4.983 4.660 -0.023 0.000 0.429 304 W C 0.500 177.124 176.519 0.175 0.000 0.976 304 W CA -0.870 56.597 57.345 0.203 0.000 2.086 304 W CB 0.814 30.360 29.460 0.143 0.000 1.125 304 W HN -0.170 nan 8.180 nan 0.000 0.721 305 R N 0.926 121.563 120.500 0.228 0.000 2.748 305 R HA 0.066 4.392 4.340 -0.022 0.000 0.395 305 R C 1.265 177.572 176.300 0.012 0.000 1.128 305 R CA -0.060 56.088 56.100 0.080 0.000 1.042 305 R CB -0.440 29.892 30.300 0.054 0.000 1.392 305 R HN 0.455 nan 8.270 nan 0.000 0.582 306 H N -0.503 118.515 119.070 -0.086 0.000 2.561 306 H HA 0.066 4.609 4.556 -0.022 0.000 0.278 306 H C 0.395 175.693 175.328 -0.049 0.000 1.014 306 H CA 0.478 56.423 56.048 -0.171 0.000 1.211 306 H CB 0.266 29.713 29.762 -0.524 0.000 1.365 306 H HN 0.065 nan 8.280 nan 0.000 0.594 307 K N 1.317 121.587 120.400 -0.217 0.000 2.358 307 K HA 0.082 4.389 4.320 -0.022 0.000 0.200 307 K C 0.446 177.067 176.600 0.036 0.000 1.030 307 K CA 0.270 56.540 56.287 -0.028 0.000 1.097 307 K CB 0.922 33.413 32.500 -0.015 0.000 0.862 307 K HN 0.327 nan 8.250 nan 0.000 0.534 308 T N -0.847 113.713 114.554 0.010 0.000 2.828 308 T HA 0.471 4.808 4.350 -0.022 0.000 0.290 308 T C 0.574 175.307 174.700 0.055 0.000 1.019 308 T CA -0.918 61.199 62.100 0.029 0.000 1.031 308 T CB 1.433 70.311 68.868 0.016 0.000 1.001 308 T HN 0.095 nan 8.240 nan 0.000 0.531 309 A N 1.625 124.478 122.820 0.056 0.000 2.406 309 A HA 0.553 4.860 4.320 -0.022 0.000 0.243 309 A C 0.508 178.138 177.584 0.076 0.000 1.082 309 A CA -0.602 51.478 52.037 0.073 0.000 0.786 309 A CB -0.138 18.902 19.000 0.067 0.000 1.029 309 A HN 0.857 nan 8.150 nan 0.000 0.495 310 S N -0.551 115.208 115.700 0.099 0.000 2.566 310 S HA 0.539 4.996 4.470 -0.022 0.000 0.298 310 S C 0.459 175.123 174.600 0.107 0.000 1.083 310 S CA -0.714 57.564 58.200 0.130 0.000 0.978 310 S CB 1.756 65.060 63.200 0.174 0.000 1.073 310 S HN 0.637 nan 8.310 nan 0.000 0.491 311 R N 0.048 120.621 120.500 0.122 0.000 2.472 311 R HA 0.331 4.658 4.340 -0.022 0.000 0.279 311 R C -1.055 174.993 176.300 -0.419 0.000 0.953 311 R CA 0.278 56.281 56.100 -0.162 0.000 1.088 311 R CB 0.262 30.371 30.300 -0.319 0.000 1.197 311 R HN 0.417 nan 8.270 nan 0.000 0.536 312 F N -0.797 119.241 119.950 0.147 0.000 2.599 312 F HA 0.487 5.001 4.527 -0.022 0.000 0.311 312 F C -0.324 175.578 175.800 0.169 0.000 1.076 312 F CA -1.334 56.783 58.000 0.195 0.000 0.937 312 F CB 1.817 41.018 39.000 0.336 0.000 1.282 312 F HN -0.441 nan 8.300 nan 0.000 0.460 313 V N 2.817 122.925 119.914 0.323 0.000 2.525 313 V HA 0.584 4.691 4.120 -0.022 0.000 0.299 313 V C -0.876 175.250 176.094 0.054 0.000 1.034 313 V CA -0.910 61.519 62.300 0.214 0.000 0.863 313 V CB 1.971 33.943 31.823 0.248 0.000 0.999 313 V HN 0.653 nan 8.190 nan 0.000 0.423 314 V N 3.693 123.612 119.914 0.008 0.000 2.532 314 V HA 0.851 4.957 4.120 -0.022 0.000 0.295 314 V C -0.385 175.591 176.094 -0.196 0.000 1.041 314 V CA -0.632 61.579 62.300 -0.148 0.000 0.926 314 V CB 1.656 33.406 31.823 -0.122 0.000 0.992 314 V HN 0.478 nan 8.190 nan 0.000 0.457 315 V N 5.814 125.524 119.914 -0.340 0.000 2.555 315 V HA 0.716 4.822 4.120 -0.022 0.000 0.302 315 V C -0.149 175.754 176.094 -0.319 0.000 1.038 315 V CA -0.455 61.589 62.300 -0.426 0.000 0.887 315 V CB 1.275 32.794 31.823 -0.506 0.000 0.991 315 V HN 1.062 nan 8.190 nan 0.000 0.434 316 L N 0.261 121.310 121.223 -0.290 0.000 2.424 316 L HA 0.750 5.077 4.340 -0.022 0.000 0.258 316 L C -0.646 176.138 176.870 -0.143 0.000 0.995 316 L CA -0.754 53.977 54.840 -0.181 0.000 0.821 316 L CB 2.175 44.160 42.059 -0.125 0.000 1.383 316 L HN 0.478 nan 8.230 nan 0.000 0.410 317 D N 1.623 121.966 120.400 -0.096 0.000 2.358 317 D HA 0.217 4.844 4.640 -0.022 0.000 0.258 317 D C 0.979 177.270 176.300 -0.015 0.000 1.223 317 D CA 0.573 54.542 54.000 -0.052 0.000 0.886 317 D CB 2.159 42.934 40.800 -0.042 0.000 1.120 317 D HN 0.797 nan 8.370 nan 0.000 0.482 318 A N 5.245 128.087 122.820 0.037 0.000 2.070 318 A HA -0.150 4.156 4.320 -0.022 0.000 0.220 318 A C 2.015 179.625 177.584 0.043 0.000 1.159 318 A CA 0.958 53.040 52.037 0.076 0.000 0.656 318 A CB -0.141 18.990 19.000 0.218 0.000 0.800 318 A HN 0.612 nan 8.150 nan 0.000 0.453 319 K N -0.471 119.949 120.400 0.033 0.000 2.099 319 K HA -0.079 4.227 4.320 -0.022 0.000 0.203 319 K C 1.980 178.581 176.600 0.001 0.000 1.047 319 K CA 1.766 58.064 56.287 0.017 0.000 0.963 319 K CB -0.138 32.373 32.500 0.019 0.000 0.759 319 K HN 0.572 nan 8.250 nan 0.000 0.451 320 T N -3.658 110.891 114.554 -0.008 0.000 3.037 320 T HA 0.179 4.516 4.350 -0.022 0.000 0.251 320 T C 1.316 176.000 174.700 -0.026 0.000 1.079 320 T CA 0.799 62.889 62.100 -0.017 0.000 1.067 320 T CB 0.417 69.272 68.868 -0.021 0.000 0.948 320 T HN 0.370 nan 8.240 nan 0.000 0.496 321 G N 1.637 110.419 108.800 -0.029 0.000 2.184 321 G HA2 -0.305 3.642 3.960 -0.022 0.000 0.264 321 G HA3 -0.305 3.642 3.960 -0.022 0.000 0.264 321 G C -0.119 174.748 174.900 -0.055 0.000 0.975 321 G CA 0.347 45.423 45.100 -0.040 0.000 0.642 321 G HN 0.934 nan 8.290 nan 0.000 0.536 322 E N 0.473 120.640 120.200 -0.055 0.000 2.415 322 E HA 0.321 4.658 4.350 -0.022 0.000 0.263 322 E C 0.818 177.366 176.600 -0.088 0.000 0.995 322 E CA -0.640 55.721 56.400 -0.065 0.000 0.915 322 E CB 0.329 29.996 29.700 -0.055 0.000 0.951 322 E HN 0.325 nan 8.360 nan 0.000 0.449 323 R N 4.271 124.712 120.500 -0.099 0.000 2.449 323 R HA 0.039 4.365 4.340 -0.022 0.000 0.296 323 R C 0.161 176.384 176.300 -0.127 0.000 1.047 323 R CA 0.522 56.546 56.100 -0.127 0.000 1.018 323 R CB 0.219 30.439 30.300 -0.134 0.000 0.962 323 R HN 0.734 nan 8.270 nan 0.000 0.428 324 L N 2.497 123.625 121.223 -0.159 0.000 2.537 324 L HA 0.484 4.811 4.340 -0.022 0.000 0.224 324 L C 0.380 177.149 176.870 -0.169 0.000 1.065 324 L CA 0.418 55.171 54.840 -0.145 0.000 0.860 324 L CB 0.196 42.164 42.059 -0.151 0.000 1.086 324 L HN 0.796 nan 8.230 nan 0.000 0.482 325 A N 0.100 122.761 122.820 -0.264 0.000 2.522 325 A HA 0.554 4.861 4.320 -0.022 0.000 0.291 325 A C -1.545 175.747 177.584 -0.487 0.000 1.039 325 A CA -0.568 51.251 52.037 -0.363 0.000 0.643 325 A CB 1.372 20.081 19.000 -0.485 0.000 1.310 325 A HN -0.061 nan 8.150 nan 0.000 0.436 326 K N 1.034 121.160 120.400 -0.455 0.000 2.652 326 K HA 0.613 4.919 4.320 -0.022 0.000 0.249 326 K C -1.986 174.564 176.600 -0.083 0.000 0.986 326 K CA -0.372 55.740 56.287 -0.292 0.000 0.867 326 K CB 0.675 33.081 32.500 -0.156 0.000 1.201 326 K HN 0.455 nan 8.250 nan 0.000 0.450 327 F N 1.992 122.015 119.950 0.122 0.000 2.421 327 F HA 0.342 4.855 4.527 -0.023 0.000 0.337 327 F C 0.416 176.277 175.800 0.101 0.000 1.105 327 F CA -0.945 57.113 58.000 0.098 0.000 1.049 327 F CB 1.475 40.503 39.000 0.046 0.000 1.139 327 F HN 0.374 nan 8.300 nan 0.000 0.479 328 E N 3.738 124.074 120.200 0.226 0.000 2.001 328 E HA 0.141 4.478 4.350 -0.022 0.000 0.279 328 E C 0.612 177.143 176.600 -0.114 0.000 1.045 328 E CA -0.279 56.058 56.400 -0.104 0.000 0.833 328 E CB 0.762 30.426 29.700 -0.059 0.000 1.077 328 E HN 0.500 nan 8.360 nan 0.000 0.397 329 M N 0.943 120.438 119.600 -0.175 0.000 2.358 329 M HA -0.045 4.422 4.480 -0.022 0.000 0.264 329 M C 1.561 177.793 176.300 -0.113 0.000 1.064 329 M CA 1.134 56.375 55.300 -0.098 0.000 1.093 329 M CB -1.076 31.459 32.600 -0.108 0.000 1.401 329 M HN 0.845 nan 8.290 nan 0.000 0.440 330 G N 0.524 109.157 108.800 -0.278 0.000 2.155 330 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.257 330 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.257 330 G C -0.061 174.375 174.900 -0.774 0.000 0.983 330 G CA 0.927 45.765 45.100 -0.438 0.000 0.676 330 G HN 0.586 nan 8.290 nan 0.000 0.528 331 H N -1.599 117.318 119.070 -0.256 0.000 2.981 331 H HA 0.501 5.044 4.556 -0.022 0.000 0.327 331 H C -1.007 174.239 175.328 -0.137 0.000 1.342 331 H CA -0.988 54.909 56.048 -0.251 0.000 1.123 331 H CB 0.793 30.234 29.762 -0.535 0.000 1.851 331 H HN 0.022 nan 8.280 nan 0.000 0.531 332 E N 2.027 122.285 120.200 0.095 0.000 1.941 332 E HA 0.145 4.482 4.350 -0.022 0.000 0.275 332 E C -0.302 176.363 176.600 0.108 0.000 1.113 332 E CA -0.131 56.314 56.400 0.075 0.000 0.878 332 E CB 0.336 30.081 29.700 0.074 0.000 1.070 332 E HN 0.256 nan 8.360 nan 0.000 0.399 333 I N 2.558 123.187 120.570 0.098 0.000 2.359 333 I HA 0.143 4.300 4.170 -0.022 0.000 0.294 333 I C 1.094 177.283 176.117 0.119 0.000 0.987 333 I CA -0.243 61.132 61.300 0.125 0.000 1.225 333 I CB 1.177 39.247 38.000 0.116 0.000 1.366 333 I HN 0.323 nan 8.210 nan 0.000 0.466 334 D N 2.930 123.403 120.400 0.122 0.000 2.380 334 D HA 0.089 4.715 4.640 -0.022 0.000 0.212 334 D C 0.074 176.472 176.300 0.162 0.000 1.021 334 D CA 0.700 54.776 54.000 0.127 0.000 0.884 334 D CB 1.095 41.947 40.800 0.087 0.000 1.001 334 D HN 0.408 nan 8.370 nan 0.000 0.506 335 S N 0.063 115.855 115.700 0.154 0.000 2.546 335 S HA 0.611 5.068 4.470 -0.022 0.000 0.274 335 S C -0.402 174.294 174.600 0.161 0.000 1.121 335 S CA -0.783 57.516 58.200 0.166 0.000 0.887 335 S CB 2.506 65.817 63.200 0.185 0.000 1.094 335 S HN 0.170 nan 8.310 nan 0.000 0.474 336 I N -0.075 120.593 120.570 0.164 0.000 3.074 336 I HA 0.828 4.984 4.170 -0.022 0.000 0.310 336 I C -0.931 175.290 176.117 0.173 0.000 1.153 336 I CA -0.669 60.731 61.300 0.166 0.000 0.993 336 I CB 2.385 40.474 38.000 0.148 0.000 1.237 336 I HN 0.534 nan 8.210 nan 0.000 0.443 337 N N 0.924 119.730 118.700 0.177 0.000 3.227 337 N HA 0.684 5.411 4.740 -0.022 0.000 0.241 337 N C -1.809 173.778 175.510 0.129 0.000 1.480 337 N CA -0.230 52.927 53.050 0.179 0.000 0.886 337 N CB 2.548 41.175 38.487 0.235 0.000 1.406 337 N HN 0.832 nan 8.380 nan 0.000 0.514 338 V N -1.314 118.647 119.914 0.080 0.000 3.078 338 V HA 0.812 4.919 4.120 -0.022 0.000 0.311 338 V C 0.094 176.253 176.094 0.109 0.000 1.138 338 V CA -0.820 61.446 62.300 -0.057 0.000 1.007 338 V CB 1.191 32.858 31.823 -0.261 0.000 1.045 338 V HN 0.756 nan 8.190 nan 0.000 0.432 339 S N 1.746 117.481 115.700 0.059 0.000 2.601 339 S HA 0.366 4.823 4.470 -0.022 0.000 0.271 339 S C 0.270 174.940 174.600 0.116 0.000 1.305 339 S CA -0.574 57.715 58.200 0.149 0.000 1.022 339 S CB 1.261 64.529 63.200 0.113 0.000 0.940 339 S HN 0.796 nan 8.310 nan 0.000 0.525 340 Q N 1.258 121.090 119.800 0.054 0.000 2.247 340 Q HA 0.127 4.453 4.340 -0.022 0.000 0.205 340 Q C -0.120 175.890 176.000 0.017 0.000 0.896 340 Q CA 0.042 55.789 55.803 -0.093 0.000 0.950 340 Q CB -0.473 28.181 28.738 -0.139 0.000 1.054 340 Q HN 0.858 nan 8.270 nan 0.000 0.482 341 D N -0.793 119.687 120.400 0.133 0.000 2.451 341 D HA 0.036 4.663 4.640 -0.022 0.000 0.259 341 D C 0.949 177.358 176.300 0.181 0.000 1.201 341 D CA -0.536 53.536 54.000 0.120 0.000 1.028 341 D CB 0.962 41.805 40.800 0.073 0.000 1.095 341 D HN -0.169 nan 8.370 nan 0.000 0.539 342 E N -0.218 120.043 120.200 0.101 0.000 2.035 342 E HA -0.211 4.125 4.350 -0.022 0.000 0.204 342 E C 0.255 176.864 176.600 0.014 0.000 1.025 342 E CA 1.404 57.846 56.400 0.069 0.000 0.835 342 E CB 0.006 29.728 29.700 0.037 0.000 0.764 342 E HN 0.366 nan 8.360 nan 0.000 0.457 343 K N 1.489 121.890 120.400 0.002 0.000 2.526 343 K HA 0.222 4.528 4.320 -0.022 0.000 0.214 343 K C -2.441 174.136 176.600 -0.040 0.000 1.088 343 K CA -1.513 54.755 56.287 -0.033 0.000 1.058 343 K CB 1.298 33.784 32.500 -0.023 0.000 1.653 343 K HN 0.133 nan 8.250 nan 0.000 0.521 344 P HA -0.095 nan 4.420 nan 0.000 0.267 344 P C -0.517 176.704 177.300 -0.131 0.000 1.195 344 P CA -0.267 62.799 63.100 -0.058 0.000 0.773 344 P CB 0.718 32.383 31.700 -0.058 0.000 0.837 345 L N 2.138 123.228 121.223 -0.222 0.000 2.343 345 L HA 0.388 4.714 4.340 -0.022 0.000 0.275 345 L C 0.320 176.884 176.870 -0.511 0.000 1.056 345 L CA -0.509 54.108 54.840 -0.373 0.000 0.804 345 L CB 0.759 42.493 42.059 -0.541 0.000 1.203 345 L HN 0.337 nan 8.230 nan 0.000 0.440 346 L N 3.602 124.596 121.223 -0.382 0.000 2.276 346 L HA 0.404 4.731 4.340 -0.022 0.000 0.286 346 L C -1.275 175.468 176.870 -0.210 0.000 1.024 346 L CA -0.641 54.026 54.840 -0.289 0.000 0.826 346 L CB 0.665 42.654 42.059 -0.117 0.000 1.211 346 L HN 0.470 nan 8.230 nan 0.000 0.422 347 Y N 3.392 123.711 120.300 0.032 0.000 2.327 347 Y HA 0.480 5.017 4.550 -0.021 0.000 0.336 347 Y C 0.549 176.502 175.900 0.089 0.000 1.035 347 Y CA -0.660 57.486 58.100 0.076 0.000 1.165 347 Y CB 1.510 40.000 38.460 0.050 0.000 1.181 347 Y HN 0.573 nan 8.280 nan 0.000 0.494 348 A N 4.789 127.792 122.820 0.304 0.000 2.409 348 A HA 0.563 4.869 4.320 -0.022 0.000 0.300 348 A C -1.517 176.229 177.584 0.271 0.000 1.273 348 A CA -0.641 51.541 52.037 0.243 0.000 0.774 348 A CB 0.288 19.399 19.000 0.184 0.000 1.144 348 A HN 0.660 nan 8.150 nan 0.000 0.472 349 L N 2.892 124.225 121.223 0.184 0.000 2.276 349 L HA 0.614 4.941 4.340 -0.022 0.000 0.286 349 L C 0.339 177.282 176.870 0.121 0.000 1.061 349 L CA 0.259 55.166 54.840 0.112 0.000 0.807 349 L CB 1.552 43.649 42.059 0.063 0.000 1.177 349 L HN 0.495 nan 8.230 nan 0.000 0.429 350 S N 2.707 118.474 115.700 0.112 0.000 2.420 350 S HA 0.306 4.762 4.470 -0.022 0.000 0.313 350 S C 1.005 175.622 174.600 0.029 0.000 1.079 350 S CA -0.283 57.988 58.200 0.118 0.000 1.104 350 S CB 0.728 64.067 63.200 0.231 0.000 0.969 350 S HN 0.855 nan 8.310 nan 0.000 0.471 351 T N 4.547 119.108 114.554 0.012 0.000 2.777 351 T HA -0.012 4.325 4.350 -0.022 0.000 0.266 351 T C 2.024 176.729 174.700 0.008 0.000 1.040 351 T CA 1.478 63.559 62.100 -0.031 0.000 1.141 351 T CB -0.645 68.185 68.868 -0.065 0.000 0.868 351 T HN 0.760 nan 8.240 nan 0.000 0.444 352 G N 1.655 110.477 108.800 0.038 0.000 2.402 352 G HA2 -0.178 3.768 3.960 -0.022 0.000 0.216 352 G HA3 -0.178 3.768 3.960 -0.022 0.000 0.216 352 G C 1.198 176.123 174.900 0.042 0.000 1.162 352 G CA 0.740 45.871 45.100 0.051 0.000 0.777 352 G HN 0.406 nan 8.290 nan 0.000 0.539 353 D N 0.565 120.991 120.400 0.043 0.000 2.347 353 D HA 0.049 4.676 4.640 -0.022 0.000 0.213 353 D C 0.665 176.934 176.300 -0.052 0.000 0.985 353 D CA 0.250 54.264 54.000 0.023 0.000 0.879 353 D CB 0.061 40.909 40.800 0.080 0.000 0.919 353 D HN 0.271 nan 8.370 nan 0.000 0.526 354 K N 0.015 120.374 120.400 -0.069 0.000 3.077 354 K HA -0.133 4.173 4.320 -0.022 0.000 0.264 354 K C -0.631 175.832 176.600 -0.228 0.000 1.008 354 K CA 0.599 56.803 56.287 -0.138 0.000 0.740 354 K CB -1.982 30.441 32.500 -0.128 0.000 1.273 354 K HN 0.057 nan 8.250 nan 0.000 0.477 355 T N 0.359 114.762 114.554 -0.252 0.000 2.912 355 T HA 0.532 4.868 4.350 -0.022 0.000 0.299 355 T C -1.153 173.247 174.700 -0.500 0.000 1.052 355 T CA -0.885 60.950 62.100 -0.443 0.000 0.996 355 T CB 1.748 70.240 68.868 -0.625 0.000 1.070 355 T HN 0.190 nan 8.240 nan 0.000 0.465 356 L N 3.621 124.551 121.223 -0.488 0.000 2.265 356 L HA 0.558 4.885 4.340 -0.022 0.000 0.289 356 L C -1.576 175.067 176.870 -0.379 0.000 1.033 356 L CA -0.488 54.170 54.840 -0.303 0.000 0.814 356 L CB 0.053 42.002 42.059 -0.184 0.000 1.203 356 L HN 0.605 nan 8.230 nan 0.000 0.423 357 Y N 5.608 125.924 120.300 0.026 0.000 2.326 357 Y HA 0.511 5.048 4.550 -0.022 0.000 0.337 357 Y C 0.098 176.106 175.900 0.181 0.000 1.023 357 Y CA -0.437 57.690 58.100 0.044 0.000 1.143 357 Y CB 1.099 39.623 38.460 0.106 0.000 1.183 357 Y HN 0.414 nan 8.280 nan 0.000 0.485 358 I N 4.694 125.372 120.570 0.180 0.000 2.330 358 I HA 0.290 4.446 4.170 -0.022 0.000 0.289 358 I C -0.161 175.957 176.117 0.001 0.000 1.001 358 I CA -0.396 60.998 61.300 0.156 0.000 1.193 358 I CB 0.587 38.654 38.000 0.113 0.000 1.345 358 I HN 0.635 nan 8.210 nan 0.000 0.461 359 H N 3.110 122.143 119.070 -0.061 0.000 2.710 359 H HA 0.266 4.808 4.556 -0.023 0.000 0.361 359 H C -1.132 174.099 175.328 -0.163 0.000 1.175 359 H CA -0.882 55.104 56.048 -0.103 0.000 1.206 359 H CB 2.529 32.223 29.762 -0.112 0.000 1.750 359 H HN 0.486 nan 8.280 nan 0.000 0.553 360 D N 0.157 120.533 120.400 -0.041 0.000 2.295 360 D HA 0.200 4.827 4.640 -0.022 0.000 0.248 360 D C 0.733 176.968 176.300 -0.108 0.000 1.154 360 D CA -0.277 53.670 54.000 -0.089 0.000 0.857 360 D CB 1.216 41.960 40.800 -0.093 0.000 1.117 360 D HN 0.587 nan 8.370 nan 0.000 0.468 361 A N 3.636 126.415 122.820 -0.070 0.000 2.121 361 A HA -0.108 4.198 4.320 -0.022 0.000 0.218 361 A C 1.840 179.523 177.584 0.166 0.000 1.154 361 A CA 1.168 53.230 52.037 0.040 0.000 0.679 361 A CB -0.397 18.600 19.000 -0.005 0.000 0.795 361 A HN 0.660 nan 8.150 nan 0.000 0.458 362 E N 0.350 120.582 120.200 0.054 0.000 2.060 362 E HA -0.079 4.258 4.350 -0.022 0.000 0.189 362 E C 2.157 178.825 176.600 0.113 0.000 0.974 362 E CA 1.603 58.070 56.400 0.111 0.000 0.808 362 E CB -0.133 29.588 29.700 0.036 0.000 0.768 362 E HN 0.579 nan 8.360 nan 0.000 0.453 363 S N -1.695 113.952 115.700 -0.089 0.000 2.503 363 S HA 0.263 4.719 4.470 -0.022 0.000 0.215 363 S C 1.721 175.939 174.600 -0.635 0.000 1.003 363 S CA 0.464 58.566 58.200 -0.164 0.000 0.910 363 S CB 0.422 63.560 63.200 -0.103 0.000 0.790 363 S HN 0.489 nan 8.310 nan 0.000 0.514 364 G N 1.397 109.569 108.800 -1.046 0.000 2.184 364 G HA2 -0.336 3.611 3.960 -0.022 0.000 0.264 364 G HA3 -0.336 3.611 3.960 -0.022 0.000 0.264 364 G C -0.126 174.530 174.900 -0.407 0.000 0.975 364 G CA 0.424 44.644 45.100 -1.466 0.000 0.642 364 G HN 0.755 nan 8.290 nan 0.000 0.536 365 E N 0.962 121.010 120.200 -0.252 0.000 2.384 365 E HA 0.275 4.612 4.350 -0.022 0.000 0.266 365 E C 0.335 176.862 176.600 -0.122 0.000 1.012 365 E CA -0.286 56.046 56.400 -0.113 0.000 0.901 365 E CB 0.269 29.904 29.700 -0.109 0.000 0.967 365 E HN 0.438 nan 8.360 nan 0.000 0.435 366 E N 4.036 124.094 120.200 -0.237 0.000 2.257 366 E HA -0.014 4.323 4.350 -0.022 0.000 0.278 366 E C 0.229 176.669 176.600 -0.267 0.000 1.049 366 E CA -0.426 55.630 56.400 -0.574 0.000 0.876 366 E CB 0.627 30.038 29.700 -0.481 0.000 1.035 366 E HN 0.488 nan 8.360 nan 0.000 0.419 367 L N 4.979 126.066 121.223 -0.227 0.000 2.221 367 L HA 0.163 4.489 4.340 -0.022 0.000 0.202 367 L C 0.929 177.749 176.870 -0.084 0.000 1.074 367 L CA 1.143 55.912 54.840 -0.118 0.000 0.795 367 L CB -0.463 41.544 42.059 -0.087 0.000 0.960 367 L HN 0.624 nan 8.230 nan 0.000 0.458 368 R N -1.900 118.551 120.500 -0.080 0.000 2.756 368 R HA 0.648 4.974 4.340 -0.022 0.000 0.273 368 R C -1.211 175.061 176.300 -0.046 0.000 1.030 368 R CA -0.418 55.651 56.100 -0.050 0.000 0.887 368 R CB 1.361 31.636 30.300 -0.041 0.000 1.274 368 R HN -0.069 nan 8.270 nan 0.000 0.461 369 S N -0.390 115.265 115.700 -0.075 0.000 2.607 369 S HA 0.714 5.170 4.470 -0.022 0.000 0.273 369 S C -1.168 173.317 174.600 -0.192 0.000 1.148 369 S CA -0.757 57.340 58.200 -0.170 0.000 0.833 369 S CB 2.226 65.281 63.200 -0.241 0.000 1.130 369 S HN 0.433 nan 8.310 nan 0.000 0.470 370 V N 3.071 122.823 119.914 -0.272 0.000 2.482 370 V HA 0.500 4.606 4.120 -0.022 0.000 0.295 370 V C -0.604 175.295 176.094 -0.325 0.000 1.026 370 V CA -0.749 61.403 62.300 -0.247 0.000 0.856 370 V CB 1.082 32.774 31.823 -0.219 0.000 1.001 370 V HN 1.058 nan 8.190 nan 0.000 0.424 371 N N 2.756 121.287 118.700 -0.281 0.000 2.566 371 N HA 0.375 5.101 4.740 -0.022 0.000 0.299 371 N C -0.005 175.326 175.510 -0.299 0.000 1.277 371 N CA -0.851 52.028 53.050 -0.285 0.000 0.965 371 N CB 0.133 38.497 38.487 -0.205 0.000 1.142 371 N HN 0.579 nan 8.380 nan 0.000 0.596 372 Q N -1.881 117.763 119.800 -0.260 0.000 2.453 372 Q HA -0.142 4.184 4.340 -0.022 0.000 0.294 372 Q C -0.970 174.759 176.000 -0.452 0.000 1.295 372 Q CA 0.154 55.801 55.803 -0.261 0.000 0.853 372 Q CB -1.633 26.997 28.738 -0.181 0.000 1.193 372 Q HN 0.358 nan 8.270 nan 0.000 0.461 373 L N 0.610 121.494 121.223 -0.565 0.000 2.648 373 L HA 0.392 4.718 4.340 -0.022 0.000 0.238 373 L C 1.316 177.884 176.870 -0.503 0.000 1.316 373 L CA 1.743 55.976 54.840 -1.012 0.000 1.241 373 L CB -0.033 41.548 42.059 -0.797 0.000 1.499 373 L HN 0.519 nan 8.230 nan 0.000 0.411 374 G N -0.002 108.650 108.800 -0.247 0.000 2.584 374 G HA2 -0.289 3.657 3.960 -0.022 0.000 0.229 374 G HA3 -0.289 3.657 3.960 -0.022 0.000 0.229 374 G C 0.764 175.464 174.900 -0.333 0.000 1.320 374 G CA 0.047 45.050 45.100 -0.162 0.000 0.891 374 G HN 0.406 nan 8.290 nan 0.000 0.573 375 H N 0.677 119.755 119.070 0.013 0.000 2.553 375 H HA 0.349 4.891 4.556 -0.023 0.000 0.276 375 H C 1.773 177.051 175.328 -0.083 0.000 0.979 375 H CA 1.369 57.418 56.048 0.001 0.000 1.268 375 H CB 0.886 30.675 29.762 0.045 0.000 1.450 375 H HN 1.303 nan 8.280 nan 0.000 0.527 376 G N 2.532 111.240 108.800 -0.154 0.000 4.485 376 G HA2 0.124 4.071 3.960 -0.022 0.000 0.238 376 G HA3 0.124 4.071 3.960 -0.022 0.000 0.238 376 G C -3.022 171.712 174.900 -0.277 0.000 1.216 376 G CA -0.757 44.122 45.100 -0.369 0.000 0.611 376 G HN -0.095 nan 8.290 nan 0.000 0.422 377 P HA 0.046 nan 4.420 nan 0.000 0.264 377 P C -0.126 177.096 177.300 -0.130 0.000 1.193 377 P CA 0.579 63.618 63.100 -0.103 0.000 0.763 377 P CB 1.843 33.485 31.700 -0.096 0.000 0.810 378 Q N 1.136 120.870 119.800 -0.109 0.000 2.279 378 Q HA 0.171 4.497 4.340 -0.022 0.000 0.261 378 Q C -0.140 175.933 176.000 0.122 0.000 0.796 378 Q CA 0.166 55.891 55.803 -0.130 0.000 0.971 378 Q CB 1.029 29.480 28.738 -0.477 0.000 1.179 378 Q HN 0.277 nan 8.270 nan 0.000 0.505 379 V N 2.113 122.109 119.914 0.137 0.000 2.448 379 V HA 0.438 4.544 4.120 -0.022 0.000 0.295 379 V C -0.502 175.661 176.094 0.114 0.000 1.025 379 V CA -0.565 61.848 62.300 0.188 0.000 0.859 379 V CB 1.842 33.789 31.823 0.207 0.000 0.988 379 V HN 0.142 nan 8.190 nan 0.000 0.431 380 I N 3.861 124.498 120.570 0.111 0.000 2.354 380 I HA 0.565 4.721 4.170 -0.022 0.000 0.292 380 I C 0.002 176.159 176.117 0.066 0.000 0.989 380 I CA -0.020 61.318 61.300 0.063 0.000 1.188 380 I CB 1.887 39.927 38.000 0.066 0.000 1.342 380 I HN 0.557 nan 8.210 nan 0.000 0.457 381 T N 3.286 117.874 114.554 0.056 0.000 2.893 381 T HA 0.632 4.968 4.350 -0.022 0.000 0.293 381 T C -0.199 174.566 174.700 0.110 0.000 1.027 381 T CA -0.721 61.406 62.100 0.045 0.000 0.988 381 T CB 1.993 70.830 68.868 -0.052 0.000 1.043 381 T HN 0.746 nan 8.240 nan 0.000 0.461 382 T N -0.976 113.637 114.554 0.099 0.000 2.883 382 T HA 0.844 5.180 4.350 -0.022 0.000 0.296 382 T C -0.929 173.827 174.700 0.093 0.000 1.117 382 T CA -1.041 61.142 62.100 0.139 0.000 1.006 382 T CB 1.788 70.752 68.868 0.161 0.000 1.191 382 T HN 0.780 nan 8.240 nan 0.000 0.508 383 A N 1.081 123.962 122.820 0.100 0.000 2.304 383 A HA 0.607 4.914 4.320 -0.022 0.000 0.323 383 A C -0.286 177.323 177.584 0.042 0.000 1.195 383 A CA -0.642 51.424 52.037 0.048 0.000 0.826 383 A CB 0.766 19.791 19.000 0.041 0.000 1.184 383 A HN 0.856 nan 8.150 nan 0.000 0.496 384 D N 3.716 124.129 120.400 0.021 0.000 2.468 384 D HA 0.337 4.964 4.640 -0.022 0.000 0.218 384 D C 0.077 176.379 176.300 0.002 0.000 1.155 384 D CA 0.186 54.188 54.000 0.003 0.000 0.924 384 D CB -0.044 40.749 40.800 -0.011 0.000 1.029 384 D HN 0.481 nan 8.370 nan 0.000 0.515 385 M N 1.336 120.942 119.600 0.010 0.000 2.283 385 M HA 0.461 4.928 4.480 -0.022 0.000 0.314 385 M C 1.126 177.432 176.300 0.010 0.000 1.153 385 M CA -0.187 55.120 55.300 0.013 0.000 1.084 385 M CB 1.237 33.850 32.600 0.022 0.000 1.468 385 M HN 0.478 nan 8.290 nan 0.000 0.474 386 G N 0.000 108.808 108.800 0.013 0.000 5.446 386 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 386 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 386 G CA 0.000 45.108 45.100 0.013 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925