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_M 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 0.000 176.593 176.600 -0.011 0.000 1.382 5 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 6 A N 1.575 124.385 122.820 -0.017 0.000 2.402 6 A HA 0.649 4.969 4.320 0.000 0.000 0.291 6 A C -0.883 176.683 177.584 -0.030 0.000 1.051 6 A CA -0.566 51.459 52.037 -0.020 0.000 0.716 6 A CB 1.235 20.223 19.000 -0.021 0.000 1.223 6 A HN 0.229 nan 8.150 nan 0.000 0.425 7 E N 1.261 121.445 120.200 -0.026 0.000 2.248 7 E HA 0.529 4.879 4.350 0.000 0.000 0.267 7 E C -0.124 176.457 176.600 -0.031 0.000 0.877 7 E CA -0.808 55.573 56.400 -0.033 0.000 0.759 7 E CB 2.228 31.912 29.700 -0.026 0.000 1.182 7 E HN 0.749 nan 8.360 nan 0.000 0.418 8 T N -1.076 113.452 114.554 -0.044 0.000 2.868 8 T HA 0.008 4.358 4.350 0.000 0.000 0.292 8 T C 1.140 175.823 174.700 -0.029 0.000 1.028 8 T CA -0.455 61.622 62.100 -0.038 0.000 1.059 8 T CB 1.635 70.464 68.868 -0.064 0.000 0.991 8 T HN 0.599 nan 8.240 nan 0.000 0.531 9 Q N 1.067 120.856 119.800 -0.019 0.000 2.077 9 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 9 Q C 2.411 178.397 176.000 -0.023 0.000 0.989 9 Q CA 1.997 57.790 55.803 -0.017 0.000 0.853 9 Q CB -0.821 27.910 28.738 -0.013 0.000 0.907 9 Q HN 0.943 nan 8.270 nan 0.000 0.418 10 A N 0.715 123.518 122.820 -0.029 0.000 1.908 10 A HA -0.286 4.034 4.320 0.000 0.000 0.218 10 A C 1.989 179.553 177.584 -0.034 0.000 1.181 10 A CA 1.799 53.817 52.037 -0.032 0.000 0.627 10 A CB -0.829 18.148 19.000 -0.038 0.000 0.818 10 A HN 0.666 nan 8.150 nan 0.000 0.445 11 Q N -0.606 119.170 119.800 -0.040 0.000 2.124 11 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 11 Q C 1.991 177.972 176.000 -0.030 0.000 0.977 11 Q CA 1.901 57.679 55.803 -0.041 0.000 0.850 11 Q CB -0.157 28.551 28.738 -0.051 0.000 0.901 11 Q HN 0.790 nan 8.270 nan 0.000 0.429 12 E N -0.934 119.250 120.200 -0.026 0.000 2.107 12 E HA -0.113 4.237 4.350 0.000 0.000 0.191 12 E C 1.711 178.300 176.600 -0.018 0.000 0.982 12 E CA 1.453 57.841 56.400 -0.020 0.000 0.809 12 E CB 0.190 29.879 29.700 -0.017 0.000 0.756 12 E HN 0.367 nan 8.360 nan 0.000 0.459 13 T N 0.884 115.427 114.554 -0.019 0.000 2.788 13 T HA -0.169 4.181 4.350 0.000 0.000 0.268 13 T C 1.714 176.404 174.700 -0.017 0.000 1.044 13 T CA 1.337 63.427 62.100 -0.017 0.000 1.139 13 T CB -0.114 68.743 68.868 -0.018 0.000 0.867 13 T HN 0.252 nan 8.240 nan 0.000 0.454 14 Q N 0.305 120.093 119.800 -0.020 0.000 2.083 14 Q HA 0.045 4.385 4.340 0.000 0.000 0.198 14 Q C 2.811 178.801 176.000 -0.017 0.000 0.969 14 Q CA 1.234 57.025 55.803 -0.019 0.000 0.838 14 Q CB -0.459 28.265 28.738 -0.023 0.000 0.900 14 Q HN 0.560 nan 8.270 nan 0.000 0.436 15 G N 0.975 109.764 108.800 -0.018 0.000 2.440 15 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 15 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 15 G C 1.286 176.178 174.900 -0.012 0.000 1.154 15 G CA 0.716 45.807 45.100 -0.015 0.000 0.767 15 G HN 0.274 nan 8.290 nan 0.000 0.552 16 Q N 0.106 119.899 119.800 -0.012 0.000 2.046 16 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 16 Q C 3.044 179.038 176.000 -0.010 0.000 0.975 16 Q CA 1.162 56.958 55.803 -0.010 0.000 0.836 16 Q CB -0.263 28.469 28.738 -0.010 0.000 0.896 16 Q HN 0.455 nan 8.270 nan 0.000 0.428 17 A N 1.198 124.011 122.820 -0.010 0.000 1.908 17 A HA -0.178 4.142 4.320 0.000 0.000 0.218 17 A C 2.297 179.875 177.584 -0.009 0.000 1.181 17 A CA 1.737 53.769 52.037 -0.009 0.000 0.627 17 A CB -0.889 18.105 19.000 -0.010 0.000 0.818 17 A HN 0.407 nan 8.150 nan 0.000 0.445 18 A N -0.286 122.528 122.820 -0.010 0.000 1.902 18 A HA 0.180 4.500 4.320 0.000 0.000 0.217 18 A C 2.494 180.074 177.584 -0.007 0.000 1.181 18 A CA 2.043 54.075 52.037 -0.009 0.000 0.623 18 A CB -0.958 18.036 19.000 -0.010 0.000 0.818 18 A HN 1.056 nan 8.150 nan 0.000 0.443 19 A N -0.518 122.298 122.820 -0.008 0.000 1.898 19 A HA -0.111 4.209 4.320 0.000 0.000 0.216 19 A C 2.179 179.760 177.584 -0.006 0.000 1.181 19 A CA 1.883 53.916 52.037 -0.007 0.000 0.620 19 A CB -0.411 18.585 19.000 -0.007 0.000 0.819 19 A HN 0.430 nan 8.150 nan 0.000 0.442 20 R N -0.107 120.389 120.500 -0.006 0.000 2.080 20 R HA -0.097 4.243 4.340 0.000 0.000 0.236 20 R C 2.386 178.683 176.300 -0.005 0.000 1.137 20 R CA 1.874 57.971 56.100 -0.005 0.000 0.943 20 R CB -0.765 29.531 30.300 -0.006 0.000 0.846 20 R HN 0.476 nan 8.270 nan 0.000 0.431 21 A N 0.069 122.885 122.820 -0.005 0.000 1.865 21 A HA -0.127 4.193 4.320 0.000 0.000 0.217 21 A C 2.341 179.922 177.584 -0.004 0.000 1.191 21 A CA 1.969 54.004 52.037 -0.005 0.000 0.623 21 A CB -1.180 17.817 19.000 -0.005 0.000 0.826 21 A HN 0.454 nan 8.150 nan 0.000 0.444 22 A N -0.176 122.641 122.820 -0.004 0.000 1.908 22 A HA 0.075 4.395 4.320 0.000 0.000 0.218 22 A C 2.525 180.107 177.584 -0.003 0.000 1.181 22 A CA 2.464 54.499 52.037 -0.004 0.000 0.627 22 A CB -1.105 17.892 19.000 -0.004 0.000 0.818 22 A HN 1.122 nan 8.150 nan 0.000 0.445 23 A N -0.185 122.632 122.820 -0.004 0.000 1.858 23 A HA 0.135 4.455 4.320 0.000 0.000 0.216 23 A C 2.563 180.146 177.584 -0.003 0.000 1.190 23 A CA 2.364 54.399 52.037 -0.003 0.000 0.617 23 A CB -1.201 17.797 19.000 -0.003 0.000 0.827 23 A HN 1.157 nan 8.150 nan 0.000 0.443 24 A N -0.053 122.766 122.820 -0.003 0.000 1.908 24 A HA -0.205 4.115 4.320 0.000 0.000 0.218 24 A C 1.757 179.340 177.584 -0.002 0.000 1.181 24 A CA 2.024 54.060 52.037 -0.003 0.000 0.627 24 A CB -0.691 18.308 19.000 -0.003 0.000 0.818 24 A HN 0.481 nan 8.150 nan 0.000 0.445 25 D N -0.168 120.231 120.400 -0.002 0.000 2.104 25 D HA -0.147 4.493 4.640 0.000 0.000 0.194 25 D C 1.911 178.210 176.300 -0.002 0.000 0.994 25 D CA 0.977 54.976 54.000 -0.002 0.000 0.830 25 D CB -0.428 40.371 40.800 -0.002 0.000 0.959 25 D HN 0.410 nan 8.370 nan 0.000 0.452 26 L N 0.496 121.717 121.223 -0.002 0.000 2.017 26 L HA -0.168 4.172 4.340 0.000 0.000 0.208 26 L C 2.165 179.034 176.870 -0.002 0.000 1.073 26 L CA 1.481 56.320 54.840 -0.002 0.000 0.745 26 L CB -0.273 41.785 42.059 -0.002 0.000 0.894 26 L HN -0.016 nan 8.230 nan 0.000 0.432 27 A N -0.654 122.165 122.820 -0.002 0.000 2.067 27 A HA -0.046 4.274 4.320 0.000 0.000 0.219 27 A C 2.041 179.624 177.584 -0.001 0.000 1.158 27 A CA 1.382 53.418 52.037 -0.002 0.000 0.661 27 A CB -0.512 18.487 19.000 -0.002 0.000 0.801 27 A HN 0.529 nan 8.150 nan 0.000 0.452 28 A N -1.928 120.891 122.820 -0.001 0.000 2.345 28 A HA 0.454 4.774 4.320 0.000 0.000 0.225 28 A C 1.587 179.170 177.584 -0.001 0.000 1.243 28 A CA 0.981 53.017 52.037 -0.001 0.000 0.875 28 A CB -0.740 18.259 19.000 -0.001 0.000 0.929 28 A HN 1.787 nan 8.150 nan 0.000 0.502 29 G N -0.671 108.128 108.800 -0.001 0.000 2.136 29 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 29 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 29 G C -0.010 174.890 174.900 -0.001 0.000 0.989 29 G CA 0.245 45.344 45.100 -0.001 0.000 0.682 29 G HN 0.627 nan 8.290 nan 0.000 0.522 30 Q N 0.373 120.173 119.800 -0.001 0.000 2.327 30 Q HA 0.450 4.790 4.340 0.000 0.000 0.254 30 Q C -0.540 175.459 176.000 -0.001 0.000 0.952 30 Q CA -0.345 55.458 55.803 -0.001 0.000 0.884 30 Q CB 0.894 29.632 28.738 -0.001 0.000 1.224 30 Q HN 0.291 nan 8.270 nan 0.000 0.422 31 D N 1.170 121.569 120.400 -0.001 0.000 2.277 31 D HA 0.208 4.848 4.640 0.000 0.000 0.250 31 D C -0.878 175.422 176.300 -0.001 0.000 1.032 31 D CA -0.362 53.637 54.000 -0.001 0.000 0.947 31 D CB 1.062 41.862 40.800 -0.000 0.000 1.159 31 D HN 0.265 nan 8.370 nan 0.000 0.460 32 D N 1.080 121.480 120.400 -0.001 0.000 2.277 32 D HA 0.189 4.829 4.640 0.000 0.000 0.249 32 D C -0.220 176.079 176.300 -0.001 0.000 1.134 32 D CA 0.125 54.124 54.000 -0.001 0.000 0.863 32 D CB 0.854 41.653 40.800 -0.001 0.000 1.143 32 D HN 0.236 nan 8.370 nan 0.000 0.458 33 E N 2.398 122.598 120.200 -0.000 0.000 2.873 33 E HA 0.250 4.600 4.350 0.000 0.000 0.232 33 E C -2.216 174.384 176.600 0.000 0.000 1.123 33 E CA -1.513 54.887 56.400 0.000 0.000 0.809 33 E CB 1.136 30.837 29.700 0.000 0.000 1.366 33 E HN 0.150 nan 8.360 nan 0.000 0.400 34 P HA -0.060 nan 4.420 nan 0.000 0.263 34 P C -0.360 176.941 177.300 0.001 0.000 1.175 34 P CA 0.465 63.565 63.100 0.000 0.000 0.761 34 P CB 0.521 32.221 31.700 -0.000 0.000 0.794 35 R N 1.366 121.867 120.500 0.001 0.000 2.781 35 R HA 0.626 4.966 4.340 0.000 0.000 0.268 35 R C -1.206 175.095 176.300 0.002 0.000 1.047 35 R CA -1.053 55.048 56.100 0.002 0.000 0.925 35 R CB 0.870 31.172 30.300 0.002 0.000 1.246 35 R HN 0.186 nan 8.270 nan 0.000 0.456 36 I N 2.067 122.639 120.570 0.003 0.000 2.315 36 I HA 0.203 4.373 4.170 0.000 0.000 0.291 36 I C -0.288 175.831 176.117 0.004 0.000 1.006 36 I CA -1.080 60.222 61.300 0.003 0.000 1.265 36 I CB 1.312 39.315 38.000 0.006 0.000 1.387 36 I HN 0.308 nan 8.210 nan 0.000 0.475 37 L N 6.699 127.923 121.223 0.002 0.000 2.466 37 L HA 0.274 4.614 4.340 0.000 0.000 0.257 37 L C 0.413 177.285 176.870 0.004 0.000 1.189 37 L CA 0.191 55.032 54.840 0.001 0.000 0.813 37 L CB 0.140 42.198 42.059 -0.003 0.000 1.118 37 L HN 0.541 nan 8.230 nan 0.000 0.471 38 E N 0.258 120.461 120.200 0.005 0.000 2.212 38 E HA 0.616 4.966 4.350 0.000 0.000 0.268 38 E C -0.881 175.720 176.600 0.003 0.000 0.902 38 E CA -1.009 55.397 56.400 0.008 0.000 0.779 38 E CB 1.848 31.555 29.700 0.013 0.000 1.172 38 E HN 0.687 nan 8.360 nan 0.000 0.409 39 A N 3.596 126.418 122.820 0.002 0.000 2.332 39 A HA 0.390 4.710 4.320 0.000 0.000 0.258 39 A C -2.057 175.525 177.584 -0.003 0.000 1.087 39 A CA -1.064 50.968 52.037 -0.008 0.000 0.802 39 A CB -0.243 18.747 19.000 -0.015 0.000 1.042 39 A HN 0.375 nan 8.150 nan 0.000 0.489 40 P HA 0.272 nan 4.420 nan 0.000 0.272 40 P C -0.099 177.201 177.300 0.001 0.000 1.230 40 P CA 0.080 63.177 63.100 -0.005 0.000 0.788 40 P CB 0.470 32.163 31.700 -0.011 0.000 0.949 41 A N 3.578 126.403 122.820 0.009 0.000 2.565 41 A HA 0.222 4.542 4.320 0.000 0.000 0.237 41 A C -1.656 175.938 177.584 0.016 0.000 1.053 41 A CA -0.754 51.294 52.037 0.019 0.000 0.755 41 A CB -1.474 17.538 19.000 0.021 0.000 0.980 41 A HN 0.451 nan 8.150 nan 0.000 0.506 42 P HA 0.242 nan 4.420 nan 0.000 0.268 42 P C -1.065 176.252 177.300 0.029 0.000 1.204 42 P CA 0.126 63.245 63.100 0.031 0.000 0.768 42 P CB 0.879 32.619 31.700 0.066 0.000 0.842 43 D N 0.755 121.169 120.400 0.024 0.000 2.744 43 D HA 0.405 5.045 4.640 0.000 0.000 0.304 43 D C 0.997 177.322 176.300 0.042 0.000 1.179 43 D CA -0.929 53.089 54.000 0.029 0.000 1.024 43 D CB 0.049 40.862 40.800 0.021 0.000 1.453 43 D HN 0.168 nan 8.370 nan 0.000 0.529 44 A N -0.418 122.430 122.820 0.046 0.000 1.940 44 A HA -0.176 4.144 4.320 0.000 0.000 0.219 44 A C 1.765 179.404 177.584 0.091 0.000 1.176 44 A CA 1.178 53.254 52.037 0.064 0.000 0.631 44 A CB -0.575 18.459 19.000 0.056 0.000 0.814 44 A HN 0.389 nan 8.150 nan 0.000 0.446 45 R N -0.546 120.000 120.500 0.078 0.000 2.313 45 R HA 0.070 4.410 4.340 0.000 0.000 0.199 45 R C 0.665 177.019 176.300 0.090 0.000 0.958 45 R CA 0.057 56.225 56.100 0.114 0.000 1.047 45 R CB -0.645 29.699 30.300 0.074 0.000 0.955 45 R HN 0.553 nan 8.270 nan 0.000 0.481 46 R N 1.010 121.524 120.500 0.024 0.000 2.347 46 R HA 0.187 4.527 4.340 0.000 0.000 0.304 46 R C -0.832 175.384 176.300 -0.140 0.000 1.072 46 R CA 0.024 56.068 56.100 -0.093 0.000 0.980 46 R CB 0.818 31.055 30.300 -0.106 0.000 0.986 46 R HN -0.134 nan 8.270 nan 0.000 0.448 47 V N 6.277 126.004 119.914 -0.312 0.000 2.709 47 V HA 0.473 4.593 4.120 0.000 0.000 0.308 47 V C -1.656 174.187 176.094 -0.418 0.000 1.062 47 V CA -0.686 61.383 62.300 -0.385 0.000 0.901 47 V CB 1.592 32.913 31.823 -0.836 0.000 1.003 47 V HN 0.765 nan 8.190 nan 0.000 0.425 48 Y N 4.183 124.381 120.300 -0.169 0.000 2.360 48 Y HA 0.715 5.266 4.550 0.000 0.000 0.337 48 Y C 0.077 175.929 175.900 -0.080 0.000 1.039 48 Y CA -0.796 57.245 58.100 -0.097 0.000 1.109 48 Y CB 2.154 40.572 38.460 -0.071 0.000 1.201 48 Y HN 0.396 nan 8.280 nan 0.000 0.458 49 V N 3.666 123.656 119.914 0.126 0.000 2.443 49 V HA 0.347 4.467 4.120 0.000 0.000 0.293 49 V C -0.897 175.307 176.094 0.184 0.000 1.021 49 V CA -1.072 61.291 62.300 0.105 0.000 0.848 49 V CB 1.438 33.277 31.823 0.027 0.000 0.998 49 V HN 0.733 nan 8.190 nan 0.000 0.424 50 N N 2.617 121.392 118.700 0.124 0.000 2.430 50 N HA 0.457 5.197 4.740 0.000 0.000 0.292 50 N C -0.930 174.628 175.510 0.081 0.000 1.051 50 N CA -0.497 52.614 53.050 0.102 0.000 0.917 50 N CB 1.454 39.981 38.487 0.067 0.000 1.164 50 N HN 0.694 nan 8.380 nan 0.000 0.484 51 D N 2.073 122.522 120.400 0.081 0.000 2.472 51 D HA 0.353 4.993 4.640 0.000 0.000 0.234 51 D C -2.103 174.187 176.300 -0.018 0.000 1.088 51 D CA -2.255 51.765 54.000 0.035 0.000 0.882 51 D CB 1.341 42.216 40.800 0.125 0.000 1.037 51 D HN 0.249 nan 8.370 nan 0.000 0.520 52 P HA 0.059 nan 4.420 nan 0.000 0.230 52 P C 0.162 177.417 177.300 -0.074 0.000 1.158 52 P CA 0.810 63.858 63.100 -0.086 0.000 0.769 52 P CB 0.088 31.709 31.700 -0.131 0.000 0.807 53 A N -0.384 122.363 122.820 -0.122 0.000 2.745 53 A HA -0.251 4.069 4.320 0.000 0.000 0.296 53 A C 0.163 177.708 177.584 -0.065 0.000 1.500 53 A CA 0.974 52.963 52.037 -0.080 0.000 0.766 53 A CB -2.821 16.251 19.000 0.120 0.000 1.030 53 A HN 0.484 nan 8.150 nan 0.000 0.489 54 H N -3.141 115.924 119.070 -0.008 0.000 2.713 54 H HA -0.133 4.423 4.556 -0.000 0.000 0.311 54 H C 1.225 176.564 175.328 0.019 0.000 1.175 54 H CA 1.826 57.859 56.048 -0.025 0.000 1.143 54 H CB -2.098 27.651 29.762 -0.022 0.000 1.434 54 H HN 2.390 nan 8.280 nan 0.000 0.418 55 A N -2.261 120.617 122.820 0.096 0.000 2.869 55 A HA -0.053 4.267 4.320 0.000 0.000 0.280 55 A C 1.240 179.025 177.584 0.335 0.000 1.458 55 A CA 1.401 53.556 52.037 0.198 0.000 0.776 55 A CB -1.683 17.444 19.000 0.212 0.000 1.028 55 A HN 1.668 nan 8.150 nan 0.000 0.547 56 A N -0.810 122.137 122.820 0.212 0.000 2.327 56 A HA 0.759 5.079 4.320 0.000 0.000 0.255 56 A C 1.705 179.425 177.584 0.226 0.000 1.099 56 A CA 0.637 52.766 52.037 0.153 0.000 0.801 56 A CB -0.105 18.948 19.000 0.090 0.000 1.062 56 A HN 2.010 nan 8.150 nan 0.000 0.496 57 A N -0.062 122.810 122.820 0.087 0.000 1.972 57 A HA 0.272 4.592 4.320 0.000 0.000 0.219 57 A C 1.046 178.734 177.584 0.173 0.000 1.169 57 A CA 1.902 53.980 52.037 0.070 0.000 0.635 57 A CB -1.040 17.946 19.000 -0.024 0.000 0.810 57 A HN 1.931 nan 8.150 nan 0.000 0.446 58 V N -3.126 116.868 119.914 0.133 0.000 2.864 58 V HA 0.809 4.929 4.120 0.000 0.000 0.314 58 V C -0.414 175.746 176.094 0.110 0.000 1.073 58 V CA -0.038 62.334 62.300 0.121 0.000 0.956 58 V CB 1.422 33.299 31.823 0.090 0.000 1.023 58 V HN 0.549 nan 8.190 nan 0.000 0.435 59 T N 1.240 115.841 114.554 0.079 0.000 2.838 59 T HA 0.800 5.150 4.350 0.000 0.000 0.292 59 T C -0.866 173.831 174.700 -0.005 0.000 1.113 59 T CA -0.828 61.301 62.100 0.049 0.000 1.008 59 T CB 2.181 71.065 68.868 0.027 0.000 1.259 59 T HN 0.887 nan 8.240 nan 0.000 0.520 60 Q N -0.167 119.601 119.800 -0.053 0.000 2.416 60 Q HA 0.511 4.851 4.340 0.000 0.000 0.281 60 Q C -1.529 174.322 176.000 -0.248 0.000 1.067 60 Q CA -0.834 54.840 55.803 -0.215 0.000 0.809 60 Q CB 3.087 31.590 28.738 -0.392 0.000 1.418 60 Q HN 0.757 nan 8.270 nan 0.000 0.411 61 Q N 1.590 121.183 119.800 -0.345 0.000 2.337 61 Q HA 0.551 4.891 4.340 0.000 0.000 0.266 61 Q C -1.671 174.099 176.000 -0.383 0.000 1.023 61 Q CA -0.536 55.147 55.803 -0.199 0.000 0.829 61 Q CB 1.108 29.795 28.738 -0.085 0.000 1.306 61 Q HN 0.521 nan 8.270 nan 0.000 0.449 62 F N 2.322 122.246 119.950 -0.044 0.000 2.426 62 F HA 0.389 4.916 4.527 0.000 0.000 0.348 62 F C -0.335 175.392 175.800 -0.120 0.000 1.124 62 F CA -0.833 57.116 58.000 -0.085 0.000 1.008 62 F CB 1.730 40.666 39.000 -0.106 0.000 1.139 62 F HN 0.214 nan 8.300 nan 0.000 0.452 63 V N 5.539 125.436 119.914 -0.028 0.000 2.406 63 V HA 0.416 4.536 4.120 0.000 0.000 0.272 63 V C 0.097 176.068 176.094 -0.205 0.000 1.043 63 V CA -0.474 61.673 62.300 -0.254 0.000 0.915 63 V CB 0.958 32.638 31.823 -0.237 0.000 0.988 63 V HN 0.568 nan 8.190 nan 0.000 0.466 64 I N 3.268 123.662 120.570 -0.293 0.000 2.647 64 I HA 0.374 4.544 4.170 0.000 0.000 0.295 64 I C -0.758 175.244 176.117 -0.191 0.000 1.078 64 I CA -0.634 60.548 61.300 -0.197 0.000 1.048 64 I CB 2.453 40.349 38.000 -0.172 0.000 1.239 64 I HN 0.493 nan 8.210 nan 0.000 0.421 65 D N 4.255 124.585 120.400 -0.115 0.000 2.411 65 D HA 0.199 4.839 4.640 0.000 0.000 0.225 65 D C 1.158 177.442 176.300 -0.026 0.000 1.156 65 D CA -0.162 53.796 54.000 -0.070 0.000 0.874 65 D CB 1.503 42.272 40.800 -0.051 0.000 1.034 65 D HN 0.698 nan 8.370 nan 0.000 0.502 66 G N 3.454 112.268 108.800 0.023 0.000 2.448 66 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 66 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 66 G C 1.286 176.239 174.900 0.089 0.000 1.127 66 G CA 0.703 45.887 45.100 0.141 0.000 0.766 66 G HN 0.515 nan 8.290 nan 0.000 0.552 67 E N 1.026 121.254 120.200 0.046 0.000 2.072 67 E HA 0.092 4.442 4.350 0.000 0.000 0.191 67 E C 2.477 179.078 176.600 0.002 0.000 0.985 67 E CA 1.492 57.903 56.400 0.018 0.000 0.801 67 E CB -0.453 29.253 29.700 0.010 0.000 0.750 67 E HN 0.267 nan 8.360 nan 0.000 0.452 68 A N -0.597 122.220 122.820 -0.005 0.000 2.195 68 A HA 0.401 4.721 4.320 0.000 0.000 0.210 68 A C 1.531 179.102 177.584 -0.022 0.000 1.165 68 A CA 0.651 52.679 52.037 -0.016 0.000 0.806 68 A CB -0.462 18.526 19.000 -0.020 0.000 0.847 68 A HN 0.483 nan 8.150 nan 0.000 0.482 69 G N -0.173 108.615 108.800 -0.019 0.000 2.333 69 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 69 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 69 G C 0.009 174.876 174.900 -0.054 0.000 1.059 69 G CA 0.623 45.702 45.100 -0.035 0.000 1.050 69 G HN 0.837 nan 8.290 nan 0.000 0.508 70 R N -0.439 120.029 120.500 -0.054 0.000 2.628 70 R HA 0.578 4.918 4.340 0.000 0.000 0.288 70 R C -0.139 176.125 176.300 -0.061 0.000 0.980 70 R CA -0.859 55.208 56.100 -0.054 0.000 0.891 70 R CB 1.731 32.006 30.300 -0.041 0.000 1.188 70 R HN 0.125 nan 8.270 nan 0.000 0.450 71 V N 6.834 126.717 119.914 -0.051 0.000 2.470 71 V HA 0.096 4.216 4.120 0.000 0.000 0.276 71 V C 1.314 177.390 176.094 -0.030 0.000 1.040 71 V CA 0.092 62.375 62.300 -0.028 0.000 1.008 71 V CB 0.898 32.732 31.823 0.019 0.000 0.990 71 V HN 0.751 nan 8.190 nan 0.000 0.477 72 I N 1.884 122.424 120.570 -0.050 0.000 4.018 72 I HA 0.699 4.869 4.170 0.000 0.000 0.337 72 I C 0.726 176.814 176.117 -0.048 0.000 1.327 72 I CA 0.184 61.454 61.300 -0.050 0.000 1.100 72 I CB 0.437 38.398 38.000 -0.066 0.000 1.025 72 I HN 0.642 nan 8.210 nan 0.000 0.396 73 G N 1.133 109.904 108.800 -0.048 0.000 2.338 73 G HA2 0.540 4.500 3.960 0.000 0.000 0.295 73 G HA3 0.540 4.500 3.960 0.000 0.000 0.295 73 G C -1.603 173.245 174.900 -0.087 0.000 1.461 73 G CA -0.808 44.256 45.100 -0.060 0.000 0.817 73 G HN 0.046 nan 8.290 nan 0.000 0.556 74 M N -0.208 119.310 119.600 -0.136 0.000 2.618 74 M HA 0.663 5.143 4.480 0.000 0.000 0.281 74 M C -1.199 174.950 176.300 -0.252 0.000 1.267 74 M CA -0.709 54.445 55.300 -0.244 0.000 0.845 74 M CB 3.066 35.474 32.600 -0.320 0.000 1.732 74 M HN 0.379 nan 8.290 nan 0.000 0.461 75 I N 0.944 121.327 120.570 -0.311 0.000 2.548 75 I HA 0.259 4.429 4.170 0.000 0.000 0.287 75 I C -1.274 174.712 176.117 -0.217 0.000 1.103 75 I CA -0.821 60.274 61.300 -0.341 0.000 1.049 75 I CB 2.171 39.806 38.000 -0.609 0.000 1.232 75 I HN 0.536 nan 8.210 nan 0.000 0.429 76 D N 4.422 124.762 120.400 -0.101 0.000 2.341 76 D HA 0.520 5.160 4.640 0.000 0.000 0.245 76 D C 0.186 176.573 176.300 0.145 0.000 1.106 76 D CA 0.342 54.341 54.000 -0.002 0.000 0.905 76 D CB 2.095 42.913 40.800 0.029 0.000 1.202 76 D HN 0.727 nan 8.370 nan 0.000 0.426 77 G N -0.662 108.205 108.800 0.112 0.000 2.733 77 G HA2 0.589 4.549 3.960 0.000 0.000 0.288 77 G HA3 0.589 4.549 3.960 0.000 0.000 0.288 77 G C 0.072 175.019 174.900 0.078 0.000 1.373 77 G CA -0.511 44.656 45.100 0.111 0.000 0.895 77 G HN 0.438 nan 8.290 nan 0.000 0.479 78 G N -0.867 107.957 108.800 0.039 0.000 3.137 78 G HA2 0.423 4.383 3.960 0.000 0.000 0.163 78 G HA3 0.423 4.383 3.960 0.000 0.000 0.163 78 G C -0.706 174.293 174.900 0.166 0.000 1.602 78 G CA -0.541 44.632 45.100 0.121 0.000 1.067 78 G HN 0.494 nan 8.290 nan 0.000 0.568 79 F N 0.901 120.866 119.950 0.025 0.000 2.444 79 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 79 F C 0.312 176.091 175.800 -0.035 0.000 1.106 79 F CA -1.606 56.420 58.000 0.042 0.000 1.170 79 F CB 0.285 39.393 39.000 0.180 0.000 1.113 79 F HN 0.079 nan 8.300 nan 0.000 0.521 80 L N 6.478 127.491 121.223 -0.350 0.000 3.854 80 L HA -0.201 4.139 4.340 0.000 0.000 0.460 80 L C -2.086 174.601 176.870 -0.305 0.000 1.228 80 L CA -0.002 54.576 54.840 -0.437 0.000 0.760 80 L CB -2.201 39.390 42.059 -0.780 0.000 1.597 80 L HN 0.453 nan 8.230 nan 0.000 0.852 81 P HA 0.072 nan 4.420 nan 0.000 0.272 81 P C -0.135 177.061 177.300 -0.174 0.000 1.223 81 P CA -0.164 62.780 63.100 -0.261 0.000 0.784 81 P CB 0.749 32.240 31.700 -0.347 0.000 0.923 82 N N 2.717 121.321 118.700 -0.161 0.000 2.469 82 N HA 0.281 5.021 4.740 0.000 0.000 0.253 82 N C -2.294 173.203 175.510 -0.021 0.000 0.970 82 N CA -1.256 51.744 53.050 -0.083 0.000 0.940 82 N CB 1.506 39.949 38.487 -0.073 0.000 1.128 82 N HN 0.360 nan 8.380 nan 0.000 0.503 83 P HA 0.282 nan 4.420 nan 0.000 0.284 83 P C -0.691 176.564 177.300 -0.075 0.000 1.258 83 P CA -0.475 62.627 63.100 0.003 0.000 0.824 83 P CB 1.732 33.420 31.700 -0.020 0.000 1.038 84 V N -0.543 119.325 119.914 -0.077 0.000 2.971 84 V HA 0.703 4.823 4.120 0.000 0.000 0.309 84 V C -1.013 174.968 176.094 -0.189 0.000 1.130 84 V CA -0.985 61.241 62.300 -0.123 0.000 0.964 84 V CB 1.988 33.794 31.823 -0.029 0.000 1.029 84 V HN 0.260 nan 8.190 nan 0.000 0.427 85 V N 2.525 122.291 119.914 -0.247 0.000 2.577 85 V HA 0.825 4.945 4.120 0.000 0.000 0.303 85 V C 0.683 176.585 176.094 -0.321 0.000 1.042 85 V CA -0.154 61.941 62.300 -0.343 0.000 0.872 85 V CB 1.631 33.209 31.823 -0.409 0.000 0.998 85 V HN 1.506 nan 8.190 nan 0.000 0.423 86 A N 2.450 124.938 122.820 -0.554 0.000 2.477 86 A HA 0.237 4.557 4.320 0.000 0.000 0.246 86 A C 1.052 178.483 177.584 -0.256 0.000 1.078 86 A CA -0.078 51.620 52.037 -0.564 0.000 0.770 86 A CB 0.010 18.343 19.000 -1.111 0.000 1.011 86 A HN 0.888 nan 8.150 nan 0.000 0.494 87 D N 1.154 121.477 120.400 -0.128 0.000 2.218 87 D HA -0.135 4.505 4.640 0.000 0.000 0.204 87 D C 0.848 177.125 176.300 -0.037 0.000 0.976 87 D CA 1.839 55.810 54.000 -0.049 0.000 0.853 87 D CB -0.014 40.782 40.800 -0.005 0.000 0.939 87 D HN 0.815 nan 8.370 nan 0.000 0.481 88 D N -1.307 119.062 120.400 -0.052 0.000 2.325 88 D HA 0.155 4.795 4.640 0.000 0.000 0.225 88 D C 1.460 177.751 176.300 -0.015 0.000 1.096 88 D CA 0.502 54.493 54.000 -0.015 0.000 0.844 88 D CB -0.238 40.568 40.800 0.010 0.000 0.925 88 D HN 0.103 nan 8.370 nan 0.000 0.513 89 G N 0.570 109.341 108.800 -0.048 0.000 2.186 89 G HA2 -0.408 3.552 3.960 0.000 0.000 0.266 89 G HA3 -0.408 3.552 3.960 0.000 0.000 0.266 89 G C 1.286 176.190 174.900 0.007 0.000 0.982 89 G CA 1.072 46.164 45.100 -0.014 0.000 0.670 89 G HN 0.686 nan 8.290 nan 0.000 0.533 90 S N -0.794 114.906 115.700 -0.000 0.000 2.447 90 S HA 0.417 4.887 4.470 0.000 0.000 0.233 90 S C 0.736 175.486 174.600 0.251 0.000 1.006 90 S CA 1.337 59.613 58.200 0.127 0.000 0.957 90 S CB -0.309 63.015 63.200 0.205 0.000 0.773 90 S HN 1.953 nan 8.310 nan 0.000 0.507 91 F N -0.442 119.540 119.950 0.054 0.000 2.858 91 F HA 0.737 5.264 4.527 0.000 0.000 0.319 91 F C -1.592 174.231 175.800 0.038 0.000 1.166 91 F CA -1.975 56.059 58.000 0.057 0.000 0.899 91 F CB 0.904 39.930 39.000 0.044 0.000 1.332 91 F HN 0.109 nan 8.300 nan 0.000 0.461 92 I N -0.103 120.657 120.570 0.317 0.000 2.865 92 I HA 1.037 5.207 4.170 0.000 0.000 0.302 92 I C -1.121 175.229 176.117 0.388 0.000 1.140 92 I CA -1.150 60.228 61.300 0.130 0.000 1.021 92 I CB 1.818 39.786 38.000 -0.054 0.000 1.233 92 I HN 1.246 nan 8.210 nan 0.000 0.427 93 A N 2.696 125.670 122.820 0.256 0.000 2.581 93 A HA 0.895 5.215 4.320 0.000 0.000 0.290 93 A C -1.486 176.227 177.584 0.215 0.000 1.119 93 A CA -0.470 51.729 52.037 0.270 0.000 0.670 93 A CB 1.676 20.829 19.000 0.256 0.000 1.280 93 A HN 1.186 nan 8.150 nan 0.000 0.425 94 H N -1.711 117.454 119.070 0.158 0.000 3.014 94 H HA 0.796 5.352 4.556 -0.000 0.000 0.337 94 H C -0.798 174.487 175.328 -0.070 0.000 1.320 94 H CA -0.717 55.354 56.048 0.039 0.000 1.128 94 H CB 1.704 31.493 29.762 0.046 0.000 1.862 94 H HN 1.236 nan 8.280 nan 0.000 0.536 95 A N 1.865 124.635 122.820 -0.084 0.000 2.273 95 A HA 0.540 4.860 4.320 0.000 0.000 0.315 95 A C -0.439 176.816 177.584 -0.548 0.000 1.256 95 A CA -0.313 51.535 52.037 -0.315 0.000 0.851 95 A CB 1.373 20.208 19.000 -0.275 0.000 1.172 95 A HN 0.637 nan 8.150 nan 0.000 0.508 96 S N 0.871 116.050 115.700 -0.869 0.000 2.715 96 S HA 0.895 5.365 4.470 0.000 0.000 0.307 96 S C -0.497 173.685 174.600 -0.697 0.000 1.119 96 S CA -0.302 57.375 58.200 -0.871 0.000 0.937 96 S CB 1.683 64.256 63.200 -1.045 0.000 1.150 96 S HN 0.779 nan 8.310 nan 0.000 0.521 97 T N 1.474 115.859 114.554 -0.282 0.000 3.071 97 T HA 0.587 4.937 4.350 0.000 0.000 0.311 97 T C -0.916 173.777 174.700 -0.011 0.000 1.042 97 T CA -0.554 61.476 62.100 -0.118 0.000 1.028 97 T CB 1.135 69.970 68.868 -0.054 0.000 1.068 97 T HN 0.898 nan 8.240 nan 0.000 0.451 98 V N 0.254 120.091 119.914 -0.128 0.000 3.102 98 V HA 0.956 5.076 4.120 0.000 0.000 0.312 98 V C -1.605 174.184 176.094 -0.509 0.000 1.135 98 V CA -1.204 61.023 62.300 -0.122 0.000 1.022 98 V CB 1.886 33.725 31.823 0.027 0.000 1.056 98 V HN 0.736 nan 8.190 nan 0.000 0.436 99 F N 0.441 120.399 119.950 0.013 0.000 2.576 99 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 99 F C 1.494 177.282 175.800 -0.020 0.000 1.078 99 F CA -0.108 57.884 58.000 -0.013 0.000 0.921 99 F CB 2.547 41.520 39.000 -0.044 0.000 1.232 99 F HN 0.695 nan 8.300 nan 0.000 0.459 100 S N 0.610 116.392 115.700 0.137 0.000 2.469 100 S HA -0.021 4.449 4.470 0.000 0.000 0.238 100 S C 0.860 175.497 174.600 0.063 0.000 0.998 100 S CA 0.861 59.101 58.200 0.066 0.000 0.957 100 S CB -0.167 63.057 63.200 0.041 0.000 0.764 100 S HN 0.519 nan 8.310 nan 0.000 0.514 101 R N 0.293 120.844 120.500 0.085 0.000 2.674 101 R HA 0.461 4.801 4.340 0.000 0.000 0.270 101 R C -0.164 176.147 176.300 0.018 0.000 1.492 101 R CA -0.164 55.957 56.100 0.036 0.000 1.624 101 R CB -0.559 29.748 30.300 0.012 0.000 1.307 101 R HN 0.312 nan 8.270 nan 0.000 0.683 102 I N -0.116 120.481 120.570 0.045 0.000 4.823 102 I HA -0.472 3.698 4.170 0.000 0.000 0.040 102 I C 1.050 177.149 176.117 -0.031 0.000 0.632 102 I CA 2.575 63.885 61.300 0.017 0.000 0.503 102 I CB -1.205 36.777 38.000 -0.030 0.000 0.507 102 I HN 0.454 nan 8.210 nan 0.000 0.153 103 A N 0.507 123.209 122.820 -0.196 0.000 2.624 103 A HA 0.667 4.987 4.320 0.000 0.000 0.287 103 A C 0.604 177.797 177.584 -0.653 0.000 1.087 103 A CA 0.463 52.181 52.037 -0.531 0.000 0.964 103 A CB 0.213 18.947 19.000 -0.442 0.000 1.231 103 A HN 0.494 nan 8.150 nan 0.000 0.551 104 R N -1.301 118.993 120.500 -0.343 0.000 2.817 104 R HA 0.613 4.953 4.340 0.000 0.000 0.268 104 R C 0.347 176.642 176.300 -0.008 0.000 1.027 104 R CA 0.335 56.307 56.100 -0.214 0.000 0.928 104 R CB 1.146 31.364 30.300 -0.136 0.000 1.228 104 R HN 1.213 nan 8.270 nan 0.000 0.469 105 G N 1.183 110.007 108.800 0.040 0.000 2.627 105 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 105 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 105 G C -1.047 173.962 174.900 0.181 0.000 1.331 105 G CA -0.157 45.001 45.100 0.096 0.000 0.891 105 G HN 0.743 nan 8.290 nan 0.000 0.539 106 E N 0.228 120.501 120.200 0.121 0.000 2.415 106 E HA 0.270 4.620 4.350 0.000 0.000 0.263 106 E C 0.932 177.570 176.600 0.063 0.000 0.995 106 E CA -0.199 56.252 56.400 0.086 0.000 0.915 106 E CB 0.360 30.076 29.700 0.026 0.000 0.951 106 E HN 0.517 nan 8.360 nan 0.000 0.449 107 R N 2.669 123.170 120.500 0.002 0.000 2.404 107 R HA 0.270 4.610 4.340 0.000 0.000 0.291 107 R C -1.106 175.046 176.300 -0.248 0.000 1.025 107 R CA -0.126 55.789 56.100 -0.309 0.000 0.991 107 R CB 1.244 31.421 30.300 -0.205 0.000 1.053 107 R HN 0.437 nan 8.270 nan 0.000 0.479 108 T N 3.190 117.550 114.554 -0.323 0.000 2.949 108 T HA 0.210 4.560 4.350 0.000 0.000 0.300 108 T C -1.453 173.211 174.700 -0.061 0.000 0.988 108 T CA -0.810 61.202 62.100 -0.146 0.000 0.993 108 T CB 1.402 70.205 68.868 -0.109 0.000 0.984 108 T HN 0.449 nan 8.240 nan 0.000 0.442 109 D N 2.851 123.209 120.400 -0.070 0.000 2.193 109 D HA 0.583 5.223 4.640 0.000 0.000 0.244 109 D C -0.469 175.816 176.300 -0.024 0.000 1.064 109 D CA 0.021 53.947 54.000 -0.123 0.000 0.845 109 D CB 1.092 41.756 40.800 -0.228 0.000 1.148 109 D HN 0.587 nan 8.370 nan 0.000 0.464 110 Y N -1.212 118.975 120.300 -0.188 0.000 2.670 110 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 110 Y C -1.552 174.289 175.900 -0.099 0.000 1.185 110 Y CA -1.315 56.707 58.100 -0.131 0.000 1.053 110 Y CB 0.646 39.051 38.460 -0.091 0.000 1.298 110 Y HN 0.082 nan 8.280 nan 0.000 0.459 111 V N 1.445 121.372 119.914 0.022 0.000 2.604 111 V HA 0.485 4.605 4.120 0.000 0.000 0.305 111 V C -0.802 175.361 176.094 0.115 0.000 1.043 111 V CA -0.788 61.515 62.300 0.006 0.000 0.888 111 V CB 1.722 33.560 31.823 0.026 0.000 0.995 111 V HN 0.827 nan 8.190 nan 0.000 0.429 112 E N 2.301 122.568 120.200 0.112 0.000 2.248 112 E HA 0.626 4.976 4.350 0.000 0.000 0.267 112 E C -1.583 174.786 176.600 -0.385 0.000 0.877 112 E CA -0.552 55.758 56.400 -0.150 0.000 0.759 112 E CB 2.722 32.308 29.700 -0.190 0.000 1.182 112 E HN 0.423 nan 8.360 nan 0.000 0.418 113 V N 3.664 123.282 119.914 -0.493 0.000 2.547 113 V HA 0.501 4.621 4.120 0.000 0.000 0.299 113 V C -0.760 174.988 176.094 -0.576 0.000 1.040 113 V CA -0.551 61.538 62.300 -0.351 0.000 0.913 113 V CB 0.842 32.501 31.823 -0.273 0.000 0.992 113 V HN 0.510 nan 8.190 nan 0.000 0.449 114 F N 1.223 121.189 119.950 0.026 0.000 2.563 114 F HA 0.412 4.939 4.527 0.000 0.000 0.316 114 F C 0.214 176.058 175.800 0.073 0.000 1.076 114 F CA -0.855 57.158 58.000 0.022 0.000 0.921 114 F CB 1.421 40.412 39.000 -0.015 0.000 1.209 114 F HN 0.446 nan 8.300 nan 0.000 0.462 115 D N 4.260 124.802 120.400 0.237 0.000 2.348 115 D HA 0.101 4.741 4.640 0.000 0.000 0.253 115 D C -1.644 174.766 176.300 0.183 0.000 1.161 115 D CA -1.720 52.383 54.000 0.172 0.000 0.876 115 D CB 1.785 42.654 40.800 0.114 0.000 1.160 115 D HN 0.216 nan 8.370 nan 0.000 0.459 116 P HA -0.090 nan 4.420 nan 0.000 0.230 116 P C 1.109 178.469 177.300 0.099 0.000 1.158 116 P CA 0.407 63.595 63.100 0.146 0.000 0.769 116 P CB 0.701 32.483 31.700 0.138 0.000 0.807 117 V N -0.049 119.915 119.914 0.083 0.000 3.013 117 V HA -0.038 4.082 4.120 0.000 0.000 0.238 117 V C 2.627 178.749 176.094 0.046 0.000 1.161 117 V CA 1.995 64.328 62.300 0.054 0.000 1.170 117 V CB -0.715 31.136 31.823 0.047 0.000 0.917 117 V HN 0.211 nan 8.190 nan 0.000 0.478 118 T N -2.844 111.745 114.554 0.058 0.000 3.067 118 T HA 0.066 4.416 4.350 0.000 0.000 0.257 118 T C 1.124 175.861 174.700 0.062 0.000 1.105 118 T CA 0.285 62.416 62.100 0.051 0.000 1.104 118 T CB 0.264 69.163 68.868 0.052 0.000 0.925 118 T HN 0.112 nan 8.240 nan 0.000 0.498 119 L N -0.883 120.393 121.223 0.089 0.000 4.696 119 L HA -0.091 4.249 4.340 0.000 0.000 0.425 119 L C -0.098 176.890 176.870 0.197 0.000 1.115 119 L CA 0.065 54.965 54.840 0.101 0.000 0.996 119 L CB -2.137 39.926 42.059 0.007 0.000 2.077 119 L HN 0.377 nan 8.230 nan 0.000 0.792 120 L N 2.332 123.657 121.223 0.171 0.000 2.380 120 L HA 0.402 4.742 4.340 0.000 0.000 0.273 120 L C -1.485 175.488 176.870 0.170 0.000 1.138 120 L CA -1.382 53.551 54.840 0.156 0.000 0.832 120 L CB 0.199 42.306 42.059 0.079 0.000 1.124 120 L HN -0.084 nan 8.230 nan 0.000 0.454 121 P HA 0.093 nan 4.420 nan 0.000 0.271 121 P C 0.068 177.285 177.300 -0.138 0.000 1.226 121 P CA -0.153 62.844 63.100 -0.172 0.000 0.765 121 P CB 0.499 32.099 31.700 -0.166 0.000 0.835 122 T N -0.050 114.391 114.554 -0.189 0.000 3.054 122 T HA 0.534 4.884 4.350 0.000 0.000 0.255 122 T C 0.430 175.045 174.700 -0.141 0.000 1.035 122 T CA -0.189 61.839 62.100 -0.121 0.000 0.941 122 T CB 0.136 68.952 68.868 -0.087 0.000 1.026 122 T HN 0.576 nan 8.240 nan 0.000 0.533 123 A N 0.674 123.379 122.820 -0.192 0.000 2.565 123 A HA 0.574 4.894 4.320 0.000 0.000 0.298 123 A C -2.037 175.462 177.584 -0.142 0.000 1.062 123 A CA -0.722 51.227 52.037 -0.147 0.000 0.723 123 A CB 1.318 20.232 19.000 -0.145 0.000 1.282 123 A HN 0.167 nan 8.150 nan 0.000 0.400 124 D N 2.875 123.229 120.400 -0.076 0.000 2.389 124 D HA 0.456 5.096 4.640 0.000 0.000 0.256 124 D C -1.149 175.158 176.300 0.011 0.000 1.239 124 D CA 0.006 53.990 54.000 -0.026 0.000 0.925 124 D CB 0.710 41.471 40.800 -0.065 0.000 1.145 124 D HN 0.476 nan 8.370 nan 0.000 0.542 125 I N 2.801 123.405 120.570 0.057 0.000 2.328 125 I HA 0.221 4.391 4.170 0.000 0.000 0.287 125 I C 0.669 176.845 176.117 0.099 0.000 1.012 125 I CA -0.727 60.615 61.300 0.070 0.000 1.195 125 I CB 1.525 39.571 38.000 0.076 0.000 1.350 125 I HN 0.225 nan 8.210 nan 0.000 0.464 126 E N 6.979 127.219 120.200 0.066 0.000 2.373 126 E HA 0.340 4.690 4.350 0.000 0.000 0.267 126 E C -1.162 175.423 176.600 -0.024 0.000 1.032 126 E CA -0.473 55.949 56.400 0.036 0.000 0.889 126 E CB 0.913 30.608 29.700 -0.008 0.000 0.984 126 E HN 0.522 nan 8.360 nan 0.000 0.425 127 L N 6.326 127.482 121.223 -0.111 0.000 2.287 127 L HA 0.412 4.752 4.340 0.000 0.000 0.287 127 L C -2.166 174.496 176.870 -0.346 0.000 1.022 127 L CA -2.451 52.212 54.840 -0.295 0.000 0.814 127 L CB 1.322 43.207 42.059 -0.290 0.000 1.217 127 L HN 0.463 nan 8.230 nan 0.000 0.420 128 P HA 0.038 nan 4.420 nan 0.000 0.268 128 P C -0.599 176.559 177.300 -0.237 0.000 1.204 128 P CA 0.059 62.958 63.100 -0.336 0.000 0.768 128 P CB 0.333 31.814 31.700 -0.365 0.000 0.842 129 D N 1.549 121.869 120.400 -0.133 0.000 2.723 129 D HA -0.221 4.419 4.640 0.000 0.000 0.236 129 D C -0.045 176.220 176.300 -0.059 0.000 1.138 129 D CA 1.282 55.236 54.000 -0.076 0.000 0.676 129 D CB -1.796 38.971 40.800 -0.056 0.000 1.069 129 D HN 0.705 nan 8.370 nan 0.000 0.430 130 A N -0.370 122.402 122.820 -0.080 0.000 1.949 130 A HA -0.167 4.153 4.320 0.000 0.000 0.255 130 A C -0.446 177.128 177.584 -0.016 0.000 1.286 130 A CA 0.906 52.905 52.037 -0.063 0.000 0.755 130 A CB -0.590 18.393 19.000 -0.028 0.000 1.161 130 A HN 0.369 nan 8.150 nan 0.000 0.308 131 P HA -0.031 nan 4.420 nan 0.000 0.240 131 P C 0.415 177.815 177.300 0.165 0.000 1.190 131 P CA 0.232 63.397 63.100 0.108 0.000 0.781 131 P CB 0.189 32.027 31.700 0.230 0.000 0.931 132 R N 0.549 121.048 120.500 -0.001 0.000 2.585 132 R HA 0.073 4.413 4.340 0.000 0.000 0.275 132 R C 0.046 176.467 176.300 0.202 0.000 1.018 132 R CA -0.159 55.945 56.100 0.007 0.000 1.072 132 R CB -0.063 30.130 30.300 -0.178 0.000 0.953 132 R HN 0.083 nan 8.270 nan 0.000 0.419 133 F N 4.874 124.875 119.950 0.085 0.000 2.438 133 F HA 0.165 4.692 4.527 0.000 0.000 0.360 133 F C -0.277 175.526 175.800 0.006 0.000 1.118 133 F CA -1.130 56.939 58.000 0.116 0.000 1.164 133 F CB 0.142 39.288 39.000 0.244 0.000 1.131 133 F HN 0.302 nan 8.300 nan 0.000 0.527 134 L N 8.234 129.455 121.223 -0.004 0.000 2.312 134 L HA 0.463 4.803 4.340 0.000 0.000 0.287 134 L C -0.131 176.389 176.870 -0.583 0.000 1.091 134 L CA -0.436 54.238 54.840 -0.277 0.000 0.846 134 L CB 0.480 42.524 42.059 -0.025 0.000 1.219 134 L HN 0.499 nan 8.230 nan 0.000 0.439 135 V N 2.235 121.673 119.914 -0.793 0.000 3.206 135 V HA 0.719 4.839 4.120 0.000 0.000 0.305 135 V C 0.310 176.046 176.094 -0.597 0.000 1.257 135 V CA -0.456 61.345 62.300 -0.832 0.000 1.057 135 V CB 2.334 33.293 31.823 -1.440 0.000 1.075 135 V HN 0.656 nan 8.190 nan 0.000 0.443 136 G N 1.446 110.007 108.800 -0.397 0.000 2.474 136 G HA2 0.300 4.260 3.960 0.000 0.000 0.233 136 G HA3 0.300 4.260 3.960 0.000 0.000 0.233 136 G C 0.097 174.897 174.900 -0.166 0.000 1.278 136 G CA 0.465 45.538 45.100 -0.045 0.000 0.861 136 G HN 1.017 nan 8.290 nan 0.000 0.567 137 T N 2.596 117.254 114.554 0.173 0.000 2.765 137 T HA 0.140 4.490 4.350 0.000 0.000 0.284 137 T C -0.750 174.190 174.700 0.400 0.000 0.946 137 T CA 0.608 62.809 62.100 0.169 0.000 1.185 137 T CB -0.153 68.839 68.868 0.206 0.000 0.887 137 T HN 0.290 nan 8.240 nan 0.000 0.532 138 Y N 3.847 124.137 120.300 -0.016 0.000 2.334 138 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 138 Y C -1.787 174.041 175.900 -0.120 0.000 0.960 138 Y CA -3.591 54.382 58.100 -0.211 0.000 1.164 138 Y CB 1.082 39.360 38.460 -0.303 0.000 1.155 138 Y HN 0.427 nan 8.280 nan 0.000 0.478 139 P HA -0.188 nan 4.420 nan 0.000 0.216 139 P C 0.385 177.414 177.300 -0.452 0.000 1.154 139 P CA 1.996 64.945 63.100 -0.252 0.000 0.865 139 P CB 0.102 31.598 31.700 -0.341 0.000 0.789 140 W N -2.123 119.258 121.300 0.135 0.000 3.364 140 W HA 0.216 4.876 4.660 -0.000 0.000 0.397 140 W C 1.329 177.827 176.519 -0.036 0.000 1.107 140 W CA -0.163 57.222 57.345 0.067 0.000 1.892 140 W CB -0.436 29.065 29.460 0.068 0.000 1.027 140 W HN -0.096 nan 8.180 nan 0.000 0.761 141 M N -0.305 119.350 119.600 0.091 0.000 2.428 141 M HA 0.193 4.673 4.480 0.000 0.000 0.239 141 M C -0.116 176.274 176.300 0.151 0.000 1.121 141 M CA 0.881 56.240 55.300 0.097 0.000 1.019 141 M CB -0.261 32.403 32.600 0.107 0.000 1.485 141 M HN -0.330 nan 8.290 nan 0.000 0.484 142 T N 0.160 114.768 114.554 0.089 0.000 3.483 142 T HA 0.413 4.763 4.350 0.000 0.000 0.329 142 T C -0.744 173.987 174.700 0.051 0.000 1.014 142 T CA -0.455 61.708 62.100 0.104 0.000 1.056 142 T CB 1.738 70.655 68.868 0.081 0.000 1.090 142 T HN 0.004 nan 8.240 nan 0.000 0.460 143 S N 2.358 118.121 115.700 0.105 0.000 2.569 143 S HA 0.754 5.224 4.470 0.000 0.000 0.280 143 S C -1.156 173.553 174.600 0.183 0.000 1.111 143 S CA -0.862 57.440 58.200 0.170 0.000 0.887 143 S CB 1.640 65.086 63.200 0.410 0.000 1.095 143 S HN 0.428 nan 8.310 nan 0.000 0.476 144 L N 2.773 124.130 121.223 0.224 0.000 2.334 144 L HA 0.483 4.823 4.340 0.000 0.000 0.277 144 L C 0.891 177.922 176.870 0.268 0.000 1.075 144 L CA 0.049 55.026 54.840 0.228 0.000 0.804 144 L CB 0.995 43.175 42.059 0.201 0.000 1.174 144 L HN 0.952 nan 8.230 nan 0.000 0.438 145 T N 1.058 115.759 114.554 0.245 0.000 2.899 145 T HA 0.240 4.590 4.350 0.000 0.000 0.295 145 T C -1.863 172.971 174.700 0.225 0.000 1.033 145 T CA -1.412 60.841 62.100 0.254 0.000 1.084 145 T CB 0.518 69.530 68.868 0.240 0.000 0.979 145 T HN 0.455 nan 8.240 nan 0.000 0.532 146 P HA -0.159 nan 4.420 nan 0.000 0.217 146 P C 0.968 178.350 177.300 0.137 0.000 1.148 146 P CA 1.331 64.529 63.100 0.164 0.000 0.834 146 P CB -0.089 31.700 31.700 0.147 0.000 0.783 147 D N -2.428 118.055 120.400 0.139 0.000 2.355 147 D HA 0.073 4.713 4.640 0.000 0.000 0.218 147 D C 1.469 177.868 176.300 0.165 0.000 1.004 147 D CA 0.803 54.879 54.000 0.127 0.000 0.880 147 D CB -1.149 39.714 40.800 0.105 0.000 0.911 147 D HN 0.205 nan 8.370 nan 0.000 0.528 148 G N 0.591 109.514 108.800 0.204 0.000 2.168 148 G HA2 -0.397 3.563 3.960 0.000 0.000 0.263 148 G HA3 -0.397 3.563 3.960 0.000 0.000 0.263 148 G C 0.993 176.072 174.900 0.297 0.000 0.977 148 G CA 0.611 45.900 45.100 0.315 0.000 0.659 148 G HN 0.473 nan 8.290 nan 0.000 0.533 149 K N -0.407 120.101 120.400 0.180 0.000 2.356 149 K HA 0.163 4.483 4.320 0.000 0.000 0.195 149 K C 0.522 177.180 176.600 0.096 0.000 1.037 149 K CA 1.064 57.413 56.287 0.104 0.000 1.014 149 K CB 0.409 32.957 32.500 0.081 0.000 0.815 149 K HN 0.373 nan 8.250 nan 0.000 0.507 150 T N 0.965 115.604 114.554 0.142 0.000 2.893 150 T HA 0.404 4.754 4.350 0.000 0.000 0.293 150 T C -1.327 173.461 174.700 0.146 0.000 1.027 150 T CA -0.694 61.486 62.100 0.133 0.000 0.988 150 T CB 2.143 71.115 68.868 0.173 0.000 1.043 150 T HN 0.008 nan 8.240 nan 0.000 0.461 151 L N 3.745 125.039 121.223 0.118 0.000 2.333 151 L HA 0.688 5.028 4.340 0.000 0.000 0.280 151 L C -1.548 175.373 176.870 0.085 0.000 1.004 151 L CA -0.889 54.031 54.840 0.133 0.000 0.820 151 L CB 0.636 42.790 42.059 0.159 0.000 1.247 151 L HN 0.567 nan 8.230 nan 0.000 0.416 152 L N 5.778 127.016 121.223 0.025 0.000 2.322 152 L HA 0.582 4.922 4.340 0.000 0.000 0.281 152 L C -0.817 176.043 176.870 -0.017 0.000 1.014 152 L CA -0.669 54.077 54.840 -0.156 0.000 0.815 152 L CB 1.518 43.350 42.059 -0.379 0.000 1.247 152 L HN 0.569 nan 8.230 nan 0.000 0.421 153 F N 1.231 121.133 119.950 -0.079 0.000 2.576 153 F HA 0.547 5.074 4.527 -0.000 0.000 0.313 153 F C -1.122 174.705 175.800 0.045 0.000 1.078 153 F CA -1.308 56.694 58.000 0.003 0.000 0.921 153 F CB 0.960 39.974 39.000 0.022 0.000 1.232 153 F HN 0.272 nan 8.300 nan 0.000 0.459 154 Y N 2.684 123.098 120.300 0.189 0.000 2.308 154 Y HA 0.403 4.953 4.550 0.000 0.000 0.329 154 Y C -0.393 175.666 175.900 0.266 0.000 1.111 154 Y CA -0.329 57.846 58.100 0.124 0.000 1.179 154 Y CB 1.205 39.753 38.460 0.147 0.000 1.201 154 Y HN 0.862 nan 8.280 nan 0.000 0.483 155 Q N 5.820 125.183 119.800 -0.729 0.000 2.331 155 Q HA 0.218 4.558 4.340 0.000 0.000 0.267 155 Q C -0.888 174.556 176.000 -0.927 0.000 1.006 155 Q CA -0.558 54.967 55.803 -0.465 0.000 0.818 155 Q CB 1.087 29.690 28.738 -0.226 0.000 1.276 155 Q HN 0.889 nan 8.270 nan 0.000 0.450 156 F N 2.422 121.951 119.950 -0.702 0.000 2.243 156 F HA 0.273 4.800 4.527 0.000 0.000 0.287 156 F C 0.539 176.181 175.800 -0.262 0.000 1.067 156 F CA 0.471 58.108 58.000 -0.604 0.000 1.304 156 F CB 0.600 38.950 39.000 -1.083 0.000 1.087 156 F HN 0.472 nan 8.300 nan 0.000 0.513 157 S N 0.776 116.406 115.700 -0.118 0.000 2.532 157 S HA 0.429 4.899 4.470 0.000 0.000 0.301 157 S C -1.812 172.749 174.600 -0.066 0.000 1.083 157 S CA -1.458 56.662 58.200 -0.133 0.000 1.025 157 S CB 1.371 64.630 63.200 0.097 0.000 1.056 157 S HN 0.131 nan 8.310 nan 0.000 0.494 158 P HA 0.306 nan 4.420 nan 0.000 0.249 158 P C -0.252 176.945 177.300 -0.171 0.000 1.229 158 P CA 0.158 63.196 63.100 -0.104 0.000 0.788 158 P CB 0.124 31.793 31.700 -0.052 0.000 1.072 159 A N 0.692 123.389 122.820 -0.205 0.000 2.589 159 A HA 0.613 4.933 4.320 0.000 0.000 0.296 159 A C -3.070 174.353 177.584 -0.268 0.000 1.062 159 A CA -1.634 50.273 52.037 -0.216 0.000 0.686 159 A CB 1.029 19.948 19.000 -0.136 0.000 1.282 159 A HN -0.197 nan 8.150 nan 0.000 0.404 160 P HA 0.431 nan 4.420 nan 0.000 0.267 160 P C -0.297 176.856 177.300 -0.246 0.000 1.205 160 P CA 0.583 63.514 63.100 -0.281 0.000 0.765 160 P CB 1.153 32.760 31.700 -0.154 0.000 0.828 161 A N 2.919 125.513 122.820 -0.376 0.000 2.597 161 A HA 0.587 4.907 4.320 0.000 0.000 0.292 161 A C -1.226 176.162 177.584 -0.326 0.000 1.057 161 A CA -0.549 51.336 52.037 -0.254 0.000 0.674 161 A CB 1.624 20.503 19.000 -0.202 0.000 1.278 161 A HN 0.444 nan 8.150 nan 0.000 0.416 162 V N 0.225 119.984 119.914 -0.258 0.000 2.588 162 V HA 0.891 5.011 4.120 0.000 0.000 0.304 162 V C 0.219 175.957 176.094 -0.593 0.000 1.042 162 V CA 0.365 62.423 62.300 -0.404 0.000 0.877 162 V CB 1.396 33.020 31.823 -0.332 0.000 0.996 162 V HN 1.929 nan 8.190 nan 0.000 0.425 163 G N 4.158 112.294 108.800 -1.106 0.000 2.395 163 G HA2 0.543 4.503 3.960 0.000 0.000 0.283 163 G HA3 0.543 4.503 3.960 0.000 0.000 0.283 163 G C -0.663 173.819 174.900 -0.697 0.000 1.178 163 G CA -0.494 43.997 45.100 -1.016 0.000 0.837 163 G HN 1.133 nan 8.290 nan 0.000 0.518 164 V N 2.669 122.278 119.914 -0.509 0.000 2.350 164 V HA 0.308 4.428 4.120 0.000 0.000 0.276 164 V C -0.094 175.832 176.094 -0.281 0.000 1.028 164 V CA -0.553 61.505 62.300 -0.404 0.000 0.860 164 V CB 1.271 32.842 31.823 -0.419 0.000 0.990 164 V HN 0.484 nan 8.190 nan 0.000 0.453 165 V N 3.813 123.694 119.914 -0.055 0.000 2.409 165 V HA 0.337 4.457 4.120 0.000 0.000 0.291 165 V C -0.231 175.883 176.094 0.033 0.000 1.020 165 V CA -0.636 61.695 62.300 0.052 0.000 0.848 165 V CB 1.884 33.832 31.823 0.210 0.000 0.990 165 V HN 0.907 nan 8.190 nan 0.000 0.430 166 D N 4.405 124.811 120.400 0.010 0.000 2.393 166 D HA 0.254 4.894 4.640 0.000 0.000 0.232 166 D C 0.960 177.264 176.300 0.006 0.000 1.192 166 D CA -0.042 53.967 54.000 0.015 0.000 0.882 166 D CB 0.938 41.740 40.800 0.003 0.000 1.038 166 D HN 0.438 nan 8.370 nan 0.000 0.499 167 L N 2.675 123.894 121.223 -0.007 0.000 2.093 167 L HA -0.050 4.290 4.340 0.000 0.000 0.208 167 L C 2.241 179.054 176.870 -0.096 0.000 1.085 167 L CA 0.745 55.542 54.840 -0.072 0.000 0.755 167 L CB -0.290 41.686 42.059 -0.138 0.000 0.904 167 L HN 0.518 nan 8.230 nan 0.000 0.435 168 E N 0.773 120.937 120.200 -0.061 0.000 2.038 168 E HA -0.199 4.151 4.350 0.000 0.000 0.195 168 E C 2.010 178.585 176.600 -0.040 0.000 1.000 168 E CA 1.382 57.751 56.400 -0.053 0.000 0.803 168 E CB -0.155 29.535 29.700 -0.018 0.000 0.750 168 E HN 0.424 nan 8.360 nan 0.000 0.448 169 G N -0.119 108.668 108.800 -0.022 0.000 2.985 169 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 169 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 169 G C -0.120 174.772 174.900 -0.014 0.000 1.165 169 G CA 0.098 45.189 45.100 -0.014 0.000 0.776 169 G HN 0.228 nan 8.290 nan 0.000 0.541 170 K N -1.014 119.372 120.400 -0.023 0.000 3.257 170 K HA -0.104 4.216 4.320 0.000 0.000 0.270 170 K C -0.052 176.558 176.600 0.017 0.000 0.984 170 K CA 0.285 56.561 56.287 -0.018 0.000 0.739 170 K CB -1.737 30.743 32.500 -0.033 0.000 1.351 170 K HN 0.658 nan 8.250 nan 0.000 0.463 171 A N 0.641 123.484 122.820 0.039 0.000 2.594 171 A HA 0.655 4.975 4.320 0.000 0.000 0.295 171 A C -1.105 176.551 177.584 0.120 0.000 1.071 171 A CA -0.891 51.194 52.037 0.080 0.000 0.685 171 A CB 0.866 19.900 19.000 0.057 0.000 1.285 171 A HN 0.278 nan 8.150 nan 0.000 0.405 172 F N 2.130 122.103 119.950 0.039 0.000 2.443 172 F HA 0.439 4.966 4.527 -0.000 0.000 0.353 172 F C 1.005 176.830 175.800 0.043 0.000 1.101 172 F CA 0.114 58.149 58.000 0.059 0.000 1.226 172 F CB 0.874 39.916 39.000 0.072 0.000 1.140 172 F HN 0.585 nan 8.300 nan 0.000 0.557 173 K N 5.186 125.080 120.400 -0.844 0.000 2.159 173 K HA 0.196 4.516 4.320 0.000 0.000 0.210 173 K C 0.004 176.121 176.600 -0.805 0.000 1.026 173 K CA 0.611 56.538 56.287 -0.601 0.000 0.959 173 K CB 0.033 32.323 32.500 -0.350 0.000 0.890 173 K HN 0.812 nan 8.250 nan 0.000 0.459 174 R N -1.058 118.804 120.500 -1.064 0.000 2.752 174 R HA 0.391 4.731 4.340 0.000 0.000 0.277 174 R C -1.021 175.094 176.300 -0.310 0.000 1.024 174 R CA -0.821 54.975 56.100 -0.506 0.000 0.866 174 R CB 0.488 30.665 30.300 -0.204 0.000 1.278 174 R HN -0.173 nan 8.270 nan 0.000 0.473 175 M N 1.553 121.152 119.600 -0.003 0.000 2.268 175 M HA 0.394 4.874 4.480 0.000 0.000 0.344 175 M C -1.099 175.146 176.300 -0.092 0.000 1.106 175 M CA -1.119 54.166 55.300 -0.025 0.000 1.010 175 M CB 1.227 33.867 32.600 0.067 0.000 1.649 175 M HN 0.442 nan 8.290 nan 0.000 0.443 176 L N 3.506 124.640 121.223 -0.148 0.000 2.282 176 L HA 0.347 4.687 4.340 0.000 0.000 0.288 176 L C -0.019 176.808 176.870 -0.071 0.000 1.033 176 L CA -0.169 54.611 54.840 -0.100 0.000 0.807 176 L CB 0.734 42.727 42.059 -0.110 0.000 1.209 176 L HN 0.500 nan 8.230 nan 0.000 0.423 177 D N 2.585 122.957 120.400 -0.047 0.000 2.351 177 D HA 0.368 5.008 4.640 0.000 0.000 0.251 177 D C -0.293 175.987 176.300 -0.032 0.000 1.137 177 D CA 0.188 54.160 54.000 -0.046 0.000 0.879 177 D CB 1.858 42.636 40.800 -0.036 0.000 1.181 177 D HN 0.123 nan 8.370 nan 0.000 0.448 178 V N 3.461 123.354 119.914 -0.034 0.000 3.078 178 V HA 0.352 4.472 4.120 0.000 0.000 0.311 178 V C -2.081 174.003 176.094 -0.018 0.000 1.138 178 V CA -1.645 60.648 62.300 -0.013 0.000 1.007 178 V CB 2.484 34.332 31.823 0.041 0.000 1.045 178 V HN 0.405 nan 8.190 nan 0.000 0.432 179 P HA 0.147 nan 4.420 nan 0.000 0.288 179 P C -0.772 176.514 177.300 -0.023 0.000 1.291 179 P CA -0.353 62.762 63.100 0.026 0.000 0.766 179 P CB 0.339 32.114 31.700 0.125 0.000 1.242 180 D N 0.278 120.669 120.400 -0.015 0.000 2.545 180 D HA 0.119 4.759 4.640 0.000 0.000 0.227 180 D C -0.395 175.807 176.300 -0.164 0.000 1.150 180 D CA 0.441 54.397 54.000 -0.074 0.000 1.046 180 D CB -0.763 40.062 40.800 0.042 0.000 1.098 180 D HN 0.189 nan 8.370 nan 0.000 0.502 181 c N 1.206 119.577 118.600 -0.382 0.000 3.044 181 c HA 0.641 5.211 4.570 0.000 0.000 0.315 181 c C -0.600 173.002 174.090 -0.813 0.000 1.320 181 c CA -0.940 55.183 56.329 -0.344 0.000 1.582 181 c CB 1.106 43.610 42.510 -0.009 0.000 2.039 181 c HN 0.403 nan 8.230 nan 0.000 0.466 182 Y N -1.221 119.135 120.300 0.094 0.000 2.553 182 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 182 Y C -0.072 175.941 175.900 0.188 0.000 1.019 182 Y CA -0.334 57.700 58.100 -0.109 0.000 1.032 182 Y CB 0.699 39.192 38.460 0.055 0.000 1.284 182 Y HN 0.964 nan 8.280 nan 0.000 0.466 183 H N -0.199 118.819 119.070 -0.087 0.000 4.850 183 H HA -0.049 4.507 4.556 0.000 0.000 0.264 183 H C -1.704 173.460 175.328 -0.273 0.000 0.536 183 H CA 0.101 56.073 56.048 -0.127 0.000 0.699 183 H CB -0.356 29.359 29.762 -0.078 0.000 0.876 183 H HN 0.648 nan 8.280 nan 0.000 0.309 184 I N 1.971 122.337 120.570 -0.340 0.000 2.497 184 I HA 0.264 4.434 4.170 0.000 0.000 0.284 184 I C -0.851 175.053 176.117 -0.355 0.000 1.060 184 I CA -0.288 60.870 61.300 -0.236 0.000 1.071 184 I CB 0.940 38.839 38.000 -0.169 0.000 1.216 184 I HN 0.228 nan 8.210 nan 0.000 0.442 185 F N 6.819 126.877 119.950 0.179 0.000 2.359 185 F HA 0.462 4.989 4.527 0.000 0.000 0.370 185 F C -2.404 173.474 175.800 0.130 0.000 1.077 185 F CA -2.856 55.020 58.000 -0.205 0.000 1.136 185 F CB 0.696 39.241 39.000 -0.757 0.000 1.387 185 F HN 0.154 nan 8.300 nan 0.000 0.468 186 P HA 0.157 nan 4.420 nan 0.000 0.271 186 P C 0.721 178.302 177.300 0.468 0.000 1.216 186 P CA 0.114 63.503 63.100 0.482 0.000 0.771 186 P CB 0.985 32.937 31.700 0.419 0.000 0.864 187 T N -0.651 114.151 114.554 0.413 0.000 2.975 187 T HA 0.620 4.970 4.350 0.000 0.000 0.261 187 T C 0.327 175.167 174.700 0.234 0.000 0.984 187 T CA -0.006 62.295 62.100 0.336 0.000 0.911 187 T CB 0.248 69.338 68.868 0.371 0.000 1.127 187 T HN 0.485 nan 8.240 nan 0.000 0.514 188 A N 1.191 124.143 122.820 0.220 0.000 2.586 188 A HA 0.733 5.053 4.320 0.000 0.000 0.290 188 A C -2.550 175.113 177.584 0.131 0.000 1.086 188 A CA -1.357 50.762 52.037 0.138 0.000 0.665 188 A CB 0.472 19.519 19.000 0.079 0.000 1.279 188 A HN -0.113 nan 8.150 nan 0.000 0.423 189 P HA -0.131 nan 4.420 nan 0.000 0.220 189 P C 0.174 177.442 177.300 -0.053 0.000 1.144 189 P CA 2.145 65.278 63.100 0.056 0.000 0.800 189 P CB 0.147 31.856 31.700 0.016 0.000 0.772 190 D N -4.145 116.125 120.400 -0.216 0.000 2.582 190 D HA 0.084 4.724 4.640 0.000 0.000 0.246 190 D C -0.370 175.661 176.300 -0.448 0.000 1.334 190 D CA -0.055 53.470 54.000 -0.791 0.000 0.805 190 D CB -0.310 40.078 40.800 -0.686 0.000 1.087 190 D HN -0.079 nan 8.370 nan 0.000 0.499 191 T N 0.596 115.172 114.554 0.036 0.000 2.912 191 T HA 0.658 5.008 4.350 0.000 0.000 0.299 191 T C -0.931 173.977 174.700 0.348 0.000 1.052 191 T CA -0.752 61.406 62.100 0.096 0.000 0.996 191 T CB 1.631 70.494 68.868 -0.008 0.000 1.070 191 T HN 0.194 nan 8.240 nan 0.000 0.465 192 F N 0.267 120.277 119.950 0.099 0.000 2.678 192 F HA 0.830 5.357 4.527 -0.000 0.000 0.308 192 F C -2.281 173.531 175.800 0.019 0.000 1.118 192 F CA -1.774 56.329 58.000 0.171 0.000 0.959 192 F CB 0.725 39.842 39.000 0.195 0.000 1.305 192 F HN 0.400 nan 8.300 nan 0.000 0.443 193 F N 2.396 122.501 119.950 0.258 0.000 2.483 193 F HA 0.839 5.366 4.527 0.000 0.000 0.329 193 F C 0.103 176.120 175.800 0.361 0.000 1.064 193 F CA -0.938 57.172 58.000 0.183 0.000 0.986 193 F CB 2.068 41.154 39.000 0.144 0.000 1.218 193 F HN 0.434 nan 8.300 nan 0.000 0.484 194 M N 0.824 120.713 119.600 0.482 0.000 2.593 194 M HA 0.292 4.772 4.480 0.000 0.000 0.290 194 M C -1.237 175.394 176.300 0.552 0.000 1.244 194 M CA -0.724 54.851 55.300 0.460 0.000 0.857 194 M CB 2.844 35.616 32.600 0.287 0.000 1.738 194 M HN 0.578 nan 8.290 nan 0.000 0.461 195 H N 0.945 120.325 119.070 0.515 0.000 2.488 195 H HA 0.463 5.019 4.556 0.000 0.000 0.322 195 H C -1.497 174.067 175.328 0.392 0.000 1.078 195 H CA -0.666 55.660 56.048 0.463 0.000 1.260 195 H CB 0.993 31.016 29.762 0.435 0.000 1.425 195 H HN 0.779 nan 8.280 nan 0.000 0.471 196 c N 4.732 123.300 118.600 -0.052 0.000 2.351 196 c HA 0.225 4.795 4.570 0.000 0.000 0.359 196 c C 2.125 176.111 174.090 -0.174 0.000 1.193 196 c CA -0.791 55.518 56.329 -0.033 0.000 2.270 196 c CB 1.054 43.642 42.510 0.129 0.000 2.369 196 c HN 0.962 nan 8.230 nan 0.000 0.553 197 R N 1.121 121.658 120.500 0.063 0.000 2.127 197 R HA -0.153 4.187 4.340 0.000 0.000 0.238 197 R C 1.259 177.549 176.300 -0.017 0.000 1.134 197 R CA 2.275 58.419 56.100 0.073 0.000 0.975 197 R CB -0.287 30.117 30.300 0.174 0.000 0.865 197 R HN 0.934 nan 8.270 nan 0.000 0.447 198 D N -1.440 118.932 120.400 -0.046 0.000 2.336 198 D HA 0.041 4.681 4.640 0.000 0.000 0.229 198 D C 1.029 177.212 176.300 -0.196 0.000 1.061 198 D CA 0.839 54.784 54.000 -0.093 0.000 0.875 198 D CB 0.184 40.930 40.800 -0.090 0.000 0.904 198 D HN 0.397 nan 8.370 nan 0.000 0.525 199 G N -0.202 108.437 108.800 -0.270 0.000 2.176 199 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 199 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 199 G C 0.396 175.038 174.900 -0.430 0.000 0.979 199 G CA 0.501 45.192 45.100 -0.682 0.000 0.641 199 G HN 0.872 nan 8.290 nan 0.000 0.530 200 S N -0.717 114.965 115.700 -0.031 0.000 2.730 200 S HA 0.867 5.337 4.470 0.000 0.000 0.284 200 S C -0.314 174.576 174.600 0.484 0.000 1.153 200 S CA -0.828 57.528 58.200 0.259 0.000 0.995 200 S CB 2.370 65.708 63.200 0.231 0.000 1.058 200 S HN 0.783 nan 8.310 nan 0.000 0.552 201 L N 0.946 122.482 121.223 0.523 0.000 2.325 201 L HA 0.787 5.127 4.340 0.000 0.000 0.278 201 L C -0.050 176.997 176.870 0.294 0.000 1.023 201 L CA -0.440 54.681 54.840 0.469 0.000 0.811 201 L CB 1.434 43.731 42.059 0.397 0.000 1.249 201 L HN 1.037 nan 8.230 nan 0.000 0.431 202 A N 3.836 126.756 122.820 0.166 0.000 2.318 202 A HA 0.618 4.938 4.320 0.000 0.000 0.324 202 A C -0.706 176.737 177.584 -0.236 0.000 1.170 202 A CA -0.671 51.255 52.037 -0.186 0.000 0.810 202 A CB 0.749 19.562 19.000 -0.312 0.000 1.198 202 A HN 0.611 nan 8.150 nan 0.000 0.484 203 K N 2.410 122.535 120.400 -0.457 0.000 2.213 203 K HA 0.583 4.903 4.320 0.000 0.000 0.270 203 K C -1.484 174.707 176.600 -0.682 0.000 1.002 203 K CA -0.333 55.424 56.287 -0.882 0.000 0.868 203 K CB 1.130 33.112 32.500 -0.864 0.000 1.093 203 K HN 0.430 nan 8.250 nan 0.000 0.454 204 V N 3.251 122.654 119.914 -0.851 0.000 2.378 204 V HA 0.511 4.631 4.120 0.000 0.000 0.288 204 V C -0.466 175.315 176.094 -0.522 0.000 1.016 204 V CA -0.967 60.885 62.300 -0.747 0.000 0.840 204 V CB 1.192 32.302 31.823 -1.189 0.000 0.994 204 V HN 0.876 nan 8.190 nan 0.000 0.431 205 A N 6.159 128.822 122.820 -0.262 0.000 2.273 205 A HA 0.906 5.226 4.320 0.000 0.000 0.315 205 A C -0.763 176.808 177.584 -0.022 0.000 1.256 205 A CA -0.401 51.542 52.037 -0.157 0.000 0.851 205 A CB 0.416 19.313 19.000 -0.172 0.000 1.172 205 A HN 0.928 nan 8.150 nan 0.000 0.508 206 F N 1.284 121.195 119.950 -0.066 0.000 2.532 206 F HA 0.872 5.399 4.527 -0.000 0.000 0.321 206 F C 0.381 176.174 175.800 -0.011 0.000 1.089 206 F CA -0.920 57.065 58.000 -0.024 0.000 0.926 206 F CB 1.102 40.122 39.000 0.033 0.000 1.168 206 F HN 0.611 nan 8.300 nan 0.000 0.459 207 G N 0.292 109.114 108.800 0.037 0.000 2.642 207 G HA2 0.348 4.308 3.960 0.000 0.000 0.291 207 G HA3 0.348 4.308 3.960 0.000 0.000 0.291 207 G C 0.310 175.258 174.900 0.080 0.000 1.345 207 G CA -0.112 44.969 45.100 -0.032 0.000 1.043 207 G HN 0.887 nan 8.290 nan 0.000 0.528 208 T N -1.094 113.480 114.554 0.034 0.000 2.962 208 T HA 0.058 4.408 4.350 0.000 0.000 0.270 208 T C 0.687 175.412 174.700 0.043 0.000 1.088 208 T CA 1.888 64.017 62.100 0.049 0.000 1.127 208 T CB -0.455 68.424 68.868 0.017 0.000 0.883 208 T HN 0.705 nan 8.240 nan 0.000 0.493 209 E N -1.655 118.566 120.200 0.036 0.000 2.445 209 E HA 0.547 4.897 4.350 0.000 0.000 0.279 209 E C -0.153 176.461 176.600 0.025 0.000 1.018 209 E CA -0.893 55.522 56.400 0.025 0.000 0.816 209 E CB 1.091 30.799 29.700 0.012 0.000 1.356 209 E HN 0.227 nan 8.360 nan 0.000 0.462 210 G N 0.304 109.114 108.800 0.018 0.000 2.730 210 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 210 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 210 G C -0.397 174.514 174.900 0.018 0.000 1.343 210 G CA -0.417 44.691 45.100 0.013 0.000 0.826 210 G HN 0.624 nan 8.290 nan 0.000 0.582 211 T N 3.764 118.323 114.554 0.009 0.000 2.916 211 T HA 0.473 4.823 4.350 0.000 0.000 0.303 211 T C -1.063 173.643 174.700 0.011 0.000 1.025 211 T CA 0.382 62.485 62.100 0.006 0.000 1.142 211 T CB 0.957 69.823 68.868 -0.003 0.000 0.947 211 T HN 0.712 nan 8.240 nan 0.000 0.544 212 P HA 0.174 nan 4.420 nan 0.000 0.274 212 P C -0.479 176.805 177.300 -0.027 0.000 1.231 212 P CA -0.499 62.614 63.100 0.022 0.000 0.790 212 P CB 0.777 32.502 31.700 0.041 0.000 0.951 213 E N 2.355 122.525 120.200 -0.050 0.000 2.105 213 E HA 0.291 4.641 4.350 0.000 0.000 0.285 213 E C -0.725 175.798 176.600 -0.130 0.000 1.055 213 E CA -0.439 55.915 56.400 -0.077 0.000 0.843 213 E CB 0.088 29.741 29.700 -0.079 0.000 1.067 213 E HN 0.358 nan 8.360 nan 0.000 0.398 214 I N 4.254 124.752 120.570 -0.120 0.000 2.404 214 I HA 0.291 4.461 4.170 0.000 0.000 0.293 214 I C -0.126 175.901 176.117 -0.149 0.000 0.992 214 I CA -0.653 60.540 61.300 -0.178 0.000 1.149 214 I CB 1.980 39.888 38.000 -0.155 0.000 1.315 214 I HN 0.507 nan 8.210 nan 0.000 0.446 215 T N 1.073 115.497 114.554 -0.216 0.000 2.909 215 T HA 0.499 4.849 4.350 0.000 0.000 0.299 215 T C -0.731 173.856 174.700 -0.189 0.000 1.073 215 T CA -0.866 61.163 62.100 -0.119 0.000 0.999 215 T CB 1.769 70.595 68.868 -0.071 0.000 1.098 215 T HN 0.395 nan 8.240 nan 0.000 0.477 216 H N 1.250 120.328 119.070 0.014 0.000 2.533 216 H HA 0.582 5.138 4.556 -0.000 0.000 0.343 216 H C 0.713 176.103 175.328 0.103 0.000 1.160 216 H CA -0.417 55.668 56.048 0.061 0.000 1.218 216 H CB 2.171 31.961 29.762 0.048 0.000 1.566 216 H HN 0.967 nan 8.280 nan 0.000 0.522 217 T N -0.979 113.750 114.554 0.291 0.000 2.880 217 T HA 0.242 4.592 4.350 0.000 0.000 0.279 217 T C 0.352 175.206 174.700 0.257 0.000 0.990 217 T CA -1.089 61.191 62.100 0.299 0.000 0.938 217 T CB 0.885 70.014 68.868 0.435 0.000 1.206 217 T HN 0.678 nan 8.240 nan 0.000 0.573 218 E N 0.027 120.362 120.200 0.226 0.000 2.392 218 E HA 0.410 4.760 4.350 0.000 0.000 0.256 218 E C -0.681 175.940 176.600 0.034 0.000 1.145 218 E CA -1.057 55.390 56.400 0.079 0.000 0.929 218 E CB 0.317 30.025 29.700 0.013 0.000 0.998 218 E HN 0.360 nan 8.360 nan 0.000 0.442 219 V N 2.819 122.696 119.914 -0.062 0.000 2.479 219 V HA -0.057 4.063 4.120 0.000 0.000 0.281 219 V C 0.272 176.211 176.094 -0.258 0.000 1.031 219 V CA 0.001 62.200 62.300 -0.168 0.000 1.038 219 V CB -0.632 31.052 31.823 -0.232 0.000 0.981 219 V HN 0.724 nan 8.190 nan 0.000 0.478 220 F N 3.494 123.135 119.950 -0.514 0.000 2.693 220 F HA 0.459 4.986 4.527 -0.000 0.000 0.303 220 F C 0.430 176.004 175.800 -0.376 0.000 1.097 220 F CA -0.664 56.970 58.000 -0.610 0.000 1.330 220 F CB -0.662 37.739 39.000 -0.997 0.000 1.067 220 F HN 0.685 nan 8.300 nan 0.000 0.565 221 H N -2.041 116.597 119.070 -0.719 0.000 3.079 221 H HA 0.620 5.176 4.556 0.000 0.000 0.356 221 H C -3.441 171.640 175.328 -0.412 0.000 1.221 221 H CA -2.624 53.064 56.048 -0.600 0.000 1.185 221 H CB 0.640 29.815 29.762 -0.978 0.000 1.882 221 H HN -0.184 nan 8.280 nan 0.000 0.543 222 P HA 0.031 nan 4.420 nan 0.000 0.272 222 P C 0.398 177.640 177.300 -0.097 0.000 1.230 222 P CA -0.246 62.774 63.100 -0.134 0.000 0.788 222 P CB 1.503 33.128 31.700 -0.125 0.000 0.949 223 E N 0.710 120.839 120.200 -0.118 0.000 2.265 223 E HA -0.204 4.146 4.350 0.000 0.000 0.196 223 E C 0.571 177.063 176.600 -0.180 0.000 0.996 223 E CA 1.186 57.536 56.400 -0.083 0.000 0.832 223 E CB -0.002 29.670 29.700 -0.046 0.000 0.756 223 E HN 0.455 nan 8.360 nan 0.000 0.491 224 D N -0.077 120.148 120.400 -0.291 0.000 2.342 224 D HA 0.002 4.642 4.640 0.000 0.000 0.221 224 D C -0.120 175.597 176.300 -0.973 0.000 1.101 224 D CA -0.062 53.630 54.000 -0.513 0.000 0.837 224 D CB -0.067 40.604 40.800 -0.214 0.000 0.938 224 D HN 0.076 nan 8.370 nan 0.000 0.508 225 E N 0.207 119.885 120.200 -0.869 0.000 2.145 225 E HA 0.325 4.675 4.350 0.000 0.000 0.270 225 E C -1.209 174.795 176.600 -0.992 0.000 0.906 225 E CA -0.756 55.174 56.400 -0.783 0.000 0.761 225 E CB 0.721 30.191 29.700 -0.383 0.000 1.116 225 E HN -0.107 nan 8.360 nan 0.000 0.408 226 F N 4.234 123.898 119.950 -0.477 0.000 2.404 226 F HA 0.331 4.858 4.527 -0.000 0.000 0.354 226 F C -0.333 175.150 175.800 -0.528 0.000 1.122 226 F CA -0.922 56.688 58.000 -0.651 0.000 1.080 226 F CB 0.621 38.932 39.000 -1.147 0.000 1.131 226 F HN 0.324 nan 8.300 nan 0.000 0.471 227 L N 5.098 126.131 121.223 -0.317 0.000 2.265 227 L HA 0.402 4.742 4.340 0.000 0.000 0.288 227 L C 0.495 177.509 176.870 0.240 0.000 1.058 227 L CA -0.465 54.244 54.840 -0.218 0.000 0.809 227 L CB 0.447 41.875 42.059 -1.051 0.000 1.179 227 L HN 0.517 nan 8.230 nan 0.000 0.429 228 I N -0.103 120.744 120.570 0.462 0.000 3.161 228 I HA 0.015 4.185 4.170 0.000 0.000 0.284 228 I C 0.877 177.202 176.117 0.345 0.000 1.252 228 I CA 0.061 61.623 61.300 0.437 0.000 1.374 228 I CB 0.452 38.666 38.000 0.357 0.000 1.359 228 I HN 0.559 nan 8.210 nan 0.000 0.606 229 N N 1.183 119.927 118.700 0.073 0.000 2.467 229 N HA -0.042 4.698 4.740 0.000 0.000 0.184 229 N C -0.241 174.924 175.510 -0.575 0.000 1.106 229 N CA 0.794 53.637 53.050 -0.345 0.000 0.892 229 N CB -0.311 37.518 38.487 -1.098 0.000 0.969 229 N HN 0.661 nan 8.380 nan 0.000 0.454 230 H N 0.122 119.047 119.070 -0.242 0.000 2.328 230 H HA 0.279 4.835 4.556 0.000 0.000 0.230 230 H C -2.149 173.088 175.328 -0.151 0.000 1.481 230 H CA -1.598 54.352 56.048 -0.163 0.000 1.306 230 H CB 0.604 30.256 29.762 -0.184 0.000 1.531 230 H HN 0.154 nan 8.280 nan 0.000 0.533 231 P HA 0.251 nan 4.420 nan 0.000 0.274 231 P C -0.328 176.889 177.300 -0.138 0.000 1.246 231 P CA -0.515 62.252 63.100 -0.555 0.000 0.795 231 P CB 1.422 32.132 31.700 -1.650 0.000 1.006 232 A N 1.678 124.443 122.820 -0.092 0.000 2.290 232 A HA 0.507 4.827 4.320 0.000 0.000 0.310 232 A C -1.370 176.183 177.584 -0.051 0.000 1.202 232 A CA -0.359 51.734 52.037 0.094 0.000 0.837 232 A CB 0.168 19.264 19.000 0.160 0.000 1.139 232 A HN 0.581 nan 8.150 nan 0.000 0.509 233 Y N 2.173 122.386 120.300 -0.144 0.000 2.354 233 Y HA 0.527 5.077 4.550 0.000 0.000 0.330 233 Y C -0.228 175.602 175.900 -0.116 0.000 1.011 233 Y CA -0.895 56.945 58.100 -0.433 0.000 1.099 233 Y CB 1.989 39.784 38.460 -1.108 0.000 1.179 233 Y HN 0.562 nan 8.280 nan 0.000 0.442 234 S N 5.774 121.087 115.700 -0.646 0.000 2.423 234 S HA 0.186 4.656 4.470 0.000 0.000 0.317 234 S C 0.851 174.962 174.600 -0.814 0.000 1.065 234 S CA -0.389 57.543 58.200 -0.446 0.000 1.111 234 S CB 0.917 64.105 63.200 -0.020 0.000 0.968 234 S HN 1.018 nan 8.310 nan 0.000 0.474 235 Q N 4.009 123.365 119.800 -0.740 0.000 2.084 235 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 235 Q C 1.636 177.531 176.000 -0.176 0.000 0.978 235 Q CA 1.551 57.076 55.803 -0.463 0.000 0.844 235 Q CB 0.031 28.727 28.738 -0.070 0.000 0.898 235 Q HN 0.701 nan 8.270 nan 0.000 0.426 236 K N -0.812 119.520 120.400 -0.114 0.000 2.148 236 K HA -0.078 4.242 4.320 0.000 0.000 0.204 236 K C 1.624 178.200 176.600 -0.040 0.000 1.050 236 K CA 1.047 57.307 56.287 -0.045 0.000 0.942 236 K CB 0.086 32.570 32.500 -0.027 0.000 0.724 236 K HN 0.151 nan 8.250 nan 0.000 0.446 237 A N 0.018 122.803 122.820 -0.059 0.000 2.220 237 A HA 0.229 4.549 4.320 0.000 0.000 0.211 237 A C 1.332 178.882 177.584 -0.057 0.000 1.176 237 A CA 0.642 52.671 52.037 -0.013 0.000 0.834 237 A CB 0.028 19.087 19.000 0.100 0.000 0.868 237 A HN 0.345 nan 8.150 nan 0.000 0.488 238 G N -0.527 108.208 108.800 -0.108 0.000 2.203 238 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 238 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 238 G C 0.251 175.101 174.900 -0.084 0.000 1.012 238 G CA 0.740 45.808 45.100 -0.053 0.000 0.749 238 G HN 0.710 nan 8.290 nan 0.000 0.512 239 R N -0.141 120.256 120.500 -0.172 0.000 2.294 239 R HA 0.699 5.039 4.340 0.000 0.000 0.319 239 R C -0.261 175.884 176.300 -0.258 0.000 0.984 239 R CA -0.922 55.014 56.100 -0.274 0.000 0.861 239 R CB 0.653 30.673 30.300 -0.466 0.000 1.104 239 R HN 0.220 nan 8.270 nan 0.000 0.451 240 L N 5.770 126.831 121.223 -0.270 0.000 2.280 240 L HA 0.491 4.831 4.340 0.000 0.000 0.287 240 L C -1.130 175.568 176.870 -0.286 0.000 1.023 240 L CA -0.962 53.674 54.840 -0.340 0.000 0.819 240 L CB 1.574 43.292 42.059 -0.567 0.000 1.212 240 L HN 0.450 nan 8.230 nan 0.000 0.420 241 V N 4.946 124.698 119.914 -0.269 0.000 2.311 241 V HA 0.268 4.388 4.120 0.000 0.000 0.275 241 V C -0.661 175.420 176.094 -0.021 0.000 1.022 241 V CA -0.488 61.734 62.300 -0.130 0.000 0.830 241 V CB 1.297 33.037 31.823 -0.140 0.000 1.012 241 V HN 0.632 nan 8.190 nan 0.000 0.452 242 W N 8.335 129.609 121.300 -0.044 0.000 2.336 242 W HA 0.497 5.156 4.660 -0.000 0.000 0.315 242 W C -2.849 173.714 176.519 0.075 0.000 1.016 242 W CA -2.783 54.561 57.345 -0.002 0.000 1.318 242 W CB 2.221 31.663 29.460 -0.031 0.000 1.247 242 W HN 0.407 nan 8.180 nan 0.000 0.414 243 P HA 0.271 nan 4.420 nan 0.000 0.278 243 P C 0.057 177.542 177.300 0.308 0.000 1.258 243 P CA 0.258 63.531 63.100 0.288 0.000 0.811 243 P CB 1.397 33.228 31.700 0.218 0.000 1.063 244 T N -2.167 112.509 114.554 0.202 0.000 2.919 244 T HA 0.296 4.646 4.350 0.000 0.000 0.282 244 T C 0.738 175.597 174.700 0.266 0.000 1.020 244 T CA -0.205 61.985 62.100 0.149 0.000 0.994 244 T CB 0.082 68.964 68.868 0.023 0.000 1.180 244 T HN 0.130 nan 8.240 nan 0.000 0.566 245 Y N 1.030 121.352 120.300 0.036 0.000 2.315 245 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 245 Y C 3.026 178.920 175.900 -0.010 0.000 1.154 245 Y CA 1.593 59.695 58.100 0.004 0.000 1.229 245 Y CB -1.289 37.129 38.460 -0.069 0.000 0.980 245 Y HN 0.900 nan 8.280 nan 0.000 0.540 246 T N -4.359 110.280 114.554 0.140 0.000 3.107 246 T HA 0.371 4.721 4.350 0.000 0.000 0.249 246 T C 1.749 176.488 174.700 0.065 0.000 1.096 246 T CA 0.617 62.757 62.100 0.068 0.000 1.012 246 T CB -0.131 68.748 68.868 0.017 0.000 0.977 246 T HN 0.416 nan 8.240 nan 0.000 0.527 247 G N 1.391 110.244 108.800 0.087 0.000 2.175 247 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 247 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 247 G C -0.033 174.889 174.900 0.037 0.000 0.982 247 G CA 0.111 45.256 45.100 0.075 0.000 0.641 247 G HN 0.838 nan 8.290 nan 0.000 0.527 248 K N 0.671 121.078 120.400 0.011 0.000 2.350 248 K HA 0.539 4.859 4.320 0.000 0.000 0.279 248 K C 0.088 176.663 176.600 -0.042 0.000 1.027 248 K CA -0.339 55.918 56.287 -0.051 0.000 0.969 248 K CB 0.143 32.585 32.500 -0.097 0.000 0.954 248 K HN 0.261 nan 8.250 nan 0.000 0.474 249 I N 4.741 125.264 120.570 -0.078 0.000 2.378 249 I HA 0.176 4.346 4.170 0.000 0.000 0.291 249 I C -0.163 175.901 176.117 -0.088 0.000 0.992 249 I CA -0.846 60.443 61.300 -0.018 0.000 1.154 249 I CB 1.309 39.323 38.000 0.023 0.000 1.315 249 I HN 0.551 nan 8.210 nan 0.000 0.448 250 H N 6.394 125.533 119.070 0.115 0.000 2.517 250 H HA 0.390 4.946 4.556 0.000 0.000 0.317 250 H C -0.759 174.635 175.328 0.111 0.000 1.080 250 H CA -0.369 55.771 56.048 0.153 0.000 1.301 250 H CB 1.560 31.484 29.762 0.271 0.000 1.425 250 H HN 0.513 nan 8.280 nan 0.000 0.471 251 Q N 3.071 122.960 119.800 0.148 0.000 2.331 251 Q HA 0.394 4.734 4.340 0.000 0.000 0.267 251 Q C -0.772 175.203 176.000 -0.042 0.000 1.006 251 Q CA -0.994 54.816 55.803 0.011 0.000 0.818 251 Q CB 2.261 30.975 28.738 -0.040 0.000 1.276 251 Q HN 0.424 nan 8.270 nan 0.000 0.450 252 I N 1.620 122.079 120.570 -0.184 0.000 2.406 252 I HA 0.164 4.334 4.170 0.000 0.000 0.290 252 I C -0.575 175.319 176.117 -0.371 0.000 0.999 252 I CA -0.601 60.477 61.300 -0.371 0.000 1.124 252 I CB 1.680 39.346 38.000 -0.557 0.000 1.289 252 I HN 0.430 nan 8.210 nan 0.000 0.441 253 D N 5.865 126.047 120.400 -0.363 0.000 2.359 253 D HA 0.343 4.983 4.640 0.000 0.000 0.230 253 D C 0.067 176.165 176.300 -0.335 0.000 1.118 253 D CA -0.194 53.638 54.000 -0.280 0.000 0.844 253 D CB 1.122 41.808 40.800 -0.189 0.000 1.059 253 D HN 0.247 nan 8.370 nan 0.000 0.493 254 L N 3.054 124.092 121.223 -0.308 0.000 2.640 254 L HA 0.089 4.429 4.340 0.000 0.000 0.230 254 L C 2.255 179.043 176.870 -0.136 0.000 1.123 254 L CA 0.387 55.029 54.840 -0.330 0.000 0.900 254 L CB -0.800 41.001 42.059 -0.430 0.000 1.146 254 L HN 0.552 nan 8.230 nan 0.000 0.484 255 S N -0.951 114.691 115.700 -0.097 0.000 2.420 255 S HA -0.218 4.252 4.470 0.000 0.000 0.237 255 S C 2.010 176.598 174.600 -0.021 0.000 1.023 255 S CA 1.472 59.649 58.200 -0.039 0.000 0.991 255 S CB -0.634 62.543 63.200 -0.038 0.000 0.792 255 S HN 0.534 nan 8.310 nan 0.000 0.488 256 S N 0.215 115.893 115.700 -0.037 0.000 2.562 256 S HA 0.441 4.911 4.470 0.000 0.000 0.221 256 S C 1.643 176.251 174.600 0.013 0.000 0.975 256 S CA 0.659 58.850 58.200 -0.015 0.000 0.918 256 S CB -0.438 62.745 63.200 -0.028 0.000 0.772 256 S HN 1.512 nan 8.310 nan 0.000 0.531 257 G N 0.185 109.005 108.800 0.034 0.000 2.213 257 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 257 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 257 G C -0.422 174.587 174.900 0.182 0.000 0.992 257 G CA 0.119 45.282 45.100 0.105 0.000 0.632 257 G HN 0.554 nan 8.290 nan 0.000 0.511 258 D N 0.441 120.892 120.400 0.085 0.000 2.575 258 D HA 0.629 5.269 4.640 0.000 0.000 0.236 258 D C 0.386 176.615 176.300 -0.118 0.000 1.075 258 D CA 0.388 54.448 54.000 0.100 0.000 0.860 258 D CB 1.696 42.526 40.800 0.049 0.000 1.475 258 D HN 0.605 nan 8.370 nan 0.000 0.474 259 A N 2.050 124.752 122.820 -0.196 0.000 2.491 259 A HA 0.170 4.490 4.320 0.000 0.000 0.261 259 A C 0.253 177.503 177.584 -0.557 0.000 1.101 259 A CA 0.380 52.081 52.037 -0.559 0.000 0.772 259 A CB 0.059 18.683 19.000 -0.627 0.000 1.043 259 A HN 0.397 nan 8.150 nan 0.000 0.501 260 K N 3.352 123.394 120.400 -0.597 0.000 2.450 260 K HA 0.507 4.827 4.320 0.000 0.000 0.257 260 K C -1.689 174.613 176.600 -0.496 0.000 0.953 260 K CA -0.445 55.602 56.287 -0.399 0.000 0.844 260 K CB 0.606 32.979 32.500 -0.212 0.000 1.103 260 K HN 0.495 nan 8.250 nan 0.000 0.429 261 F N 4.977 124.868 119.950 -0.099 0.000 2.421 261 F HA 0.226 4.753 4.527 -0.000 0.000 0.358 261 F C 0.196 175.970 175.800 -0.043 0.000 1.115 261 F CA -0.687 57.262 58.000 -0.086 0.000 1.160 261 F CB 0.414 39.387 39.000 -0.044 0.000 1.123 261 F HN 0.293 nan 8.300 nan 0.000 0.508 262 L N 5.011 126.290 121.223 0.093 0.000 2.468 262 L HA 0.404 4.744 4.340 0.000 0.000 0.254 262 L C -1.889 175.026 176.870 0.075 0.000 1.171 262 L CA -1.991 52.880 54.840 0.052 0.000 0.809 262 L CB -0.471 41.589 42.059 0.001 0.000 1.155 262 L HN 0.368 nan 8.230 nan 0.000 0.473 263 P HA 0.184 nan 4.420 nan 0.000 0.267 263 P C -0.912 176.389 177.300 0.001 0.000 1.205 263 P CA -0.253 62.859 63.100 0.021 0.000 0.765 263 P CB 0.495 32.198 31.700 0.005 0.000 0.828 264 A N 3.263 126.069 122.820 -0.023 0.000 2.483 264 A HA 0.345 4.665 4.320 0.000 0.000 0.238 264 A C -0.032 177.504 177.584 -0.080 0.000 1.070 264 A CA 0.167 52.147 52.037 -0.096 0.000 0.770 264 A CB 0.093 18.987 19.000 -0.177 0.000 1.008 264 A HN 0.404 nan 8.150 nan 0.000 0.497 265 V N 1.504 121.365 119.914 -0.090 0.000 2.789 265 V HA 0.394 4.514 4.120 0.000 0.000 0.311 265 V C -0.475 175.577 176.094 -0.070 0.000 1.073 265 V CA -0.587 61.675 62.300 -0.064 0.000 0.921 265 V CB 2.034 33.834 31.823 -0.040 0.000 1.009 265 V HN 0.990 nan 8.190 nan 0.000 0.426 266 E N 1.978 122.141 120.200 -0.061 0.000 2.081 266 E HA 0.613 4.963 4.350 0.000 0.000 0.281 266 E C 0.694 177.264 176.600 -0.050 0.000 0.986 266 E CA 0.216 56.583 56.400 -0.056 0.000 0.796 266 E CB 1.562 31.227 29.700 -0.057 0.000 1.085 266 E HN 0.754 nan 8.360 nan 0.000 0.398 267 A N 5.243 128.043 122.820 -0.033 0.000 1.969 267 A HA 0.044 4.364 4.320 0.000 0.000 0.218 267 A C 0.625 178.176 177.584 -0.056 0.000 1.169 267 A CA 0.708 52.725 52.037 -0.033 0.000 0.635 267 A CB -0.100 18.902 19.000 0.005 0.000 0.810 267 A HN 0.573 nan 8.150 nan 0.000 0.445 268 L N 0.554 121.748 121.223 -0.048 0.000 2.343 268 L HA 0.337 4.677 4.340 0.000 0.000 0.275 268 L C 0.895 177.701 176.870 -0.105 0.000 1.056 268 L CA -0.645 54.145 54.840 -0.083 0.000 0.804 268 L CB 1.718 43.761 42.059 -0.027 0.000 1.203 268 L HN 0.349 nan 8.230 nan 0.000 0.440 269 T N -2.538 111.919 114.554 -0.161 0.000 2.788 269 T HA 0.117 4.467 4.350 0.000 0.000 0.287 269 T C 0.970 175.602 174.700 -0.112 0.000 1.007 269 T CA -0.725 61.289 62.100 -0.143 0.000 1.005 269 T CB 1.113 69.873 68.868 -0.180 0.000 1.012 269 T HN 0.518 nan 8.240 nan 0.000 0.530 270 E N 0.843 120.990 120.200 -0.088 0.000 2.118 270 E HA -0.129 4.221 4.350 0.000 0.000 0.195 270 E C 2.419 178.982 176.600 -0.062 0.000 0.992 270 E CA 1.598 57.960 56.400 -0.062 0.000 0.804 270 E CB -0.928 28.740 29.700 -0.053 0.000 0.741 270 E HN 0.838 nan 8.360 nan 0.000 0.458 271 A N 1.294 124.061 122.820 -0.088 0.000 1.930 271 A HA -0.185 4.135 4.320 0.000 0.000 0.217 271 A C 2.031 179.558 177.584 -0.094 0.000 1.175 271 A CA 1.406 53.393 52.037 -0.084 0.000 0.627 271 A CB -0.354 18.584 19.000 -0.105 0.000 0.815 271 A HN 0.210 nan 8.150 nan 0.000 0.443 272 E N -0.407 119.677 120.200 -0.193 0.000 2.072 272 E HA -0.131 4.219 4.350 0.000 0.000 0.190 272 E C 2.278 178.914 176.600 0.059 0.000 0.982 272 E CA 0.840 57.077 56.400 -0.271 0.000 0.803 272 E CB -0.162 29.175 29.700 -0.606 0.000 0.755 272 E HN 0.497 nan 8.360 nan 0.000 0.453 273 R N 0.531 121.040 120.500 0.015 0.000 2.115 273 R HA -0.022 4.318 4.340 0.000 0.000 0.230 273 R C 2.301 178.637 176.300 0.060 0.000 1.111 273 R CA 1.000 57.134 56.100 0.057 0.000 0.976 273 R CB -0.237 30.071 30.300 0.012 0.000 0.870 273 R HN 0.094 nan 8.270 nan 0.000 0.445 274 A N 1.243 124.085 122.820 0.037 0.000 1.969 274 A HA -0.119 4.201 4.320 0.000 0.000 0.218 274 A C 1.288 178.911 177.584 0.065 0.000 1.169 274 A CA 1.216 53.273 52.037 0.035 0.000 0.635 274 A CB -0.037 18.970 19.000 0.013 0.000 0.810 274 A HN 0.114 nan 8.150 nan 0.000 0.445 275 D N -0.748 119.726 120.400 0.123 0.000 2.325 275 D HA 0.265 4.905 4.640 0.000 0.000 0.234 275 D C 1.121 177.518 176.300 0.161 0.000 1.122 275 D CA 0.911 55.012 54.000 0.169 0.000 0.850 275 D CB -0.061 40.900 40.800 0.268 0.000 0.921 275 D HN 0.548 nan 8.370 nan 0.000 0.513 276 G N 0.948 109.822 108.800 0.124 0.000 2.160 276 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 276 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 276 G C -0.208 174.707 174.900 0.025 0.000 1.022 276 G CA -0.366 44.761 45.100 0.046 0.000 0.741 276 G HN 0.182 nan 8.290 nan 0.000 0.508 277 W N -0.073 121.191 121.300 -0.059 0.000 2.261 277 W HA 0.790 5.450 4.660 -0.000 0.000 0.323 277 W C 1.017 177.511 176.519 -0.043 0.000 1.243 277 W CA -0.279 57.026 57.345 -0.067 0.000 1.210 277 W CB 0.709 30.110 29.460 -0.098 0.000 1.149 277 W HN 0.224 nan 8.180 nan 0.000 0.562 278 R N 2.765 123.364 120.500 0.165 0.000 2.663 278 R HA 0.321 4.661 4.340 0.000 0.000 0.267 278 R C -2.590 173.783 176.300 0.121 0.000 1.038 278 R CA -1.892 54.275 56.100 0.111 0.000 0.886 278 R CB 2.286 32.607 30.300 0.034 0.000 1.249 278 R HN 0.126 nan 8.270 nan 0.000 0.463 279 P HA 0.257 nan 4.420 nan 0.000 0.274 279 P C -0.678 176.684 177.300 0.104 0.000 1.246 279 P CA -0.173 63.007 63.100 0.134 0.000 0.795 279 P CB 1.101 32.886 31.700 0.141 0.000 1.006 280 G N -1.308 107.562 108.800 0.117 0.000 2.733 280 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 280 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 280 G C -0.736 174.235 174.900 0.117 0.000 1.452 280 G CA 0.025 45.185 45.100 0.099 0.000 0.940 280 G HN 0.820 nan 8.290 nan 0.000 0.547 281 G N 0.037 108.911 108.800 0.123 0.000 2.260 281 G HA2 0.087 4.047 3.960 0.000 0.000 0.250 281 G HA3 0.087 4.047 3.960 0.000 0.000 0.250 281 G C 0.213 175.249 174.900 0.225 0.000 1.340 281 G CA 0.259 45.456 45.100 0.161 0.000 1.056 281 G HN 0.961 nan 8.290 nan 0.000 0.471 282 W N 0.225 121.472 121.300 -0.089 0.000 3.942 282 W HA 0.315 4.975 4.660 -0.000 0.000 0.234 282 W C 0.686 176.940 176.519 -0.441 0.000 2.184 282 W CA 0.476 57.637 57.345 -0.308 0.000 2.184 282 W CB 0.183 29.500 29.460 -0.239 0.000 1.620 282 W HN 0.468 nan 8.180 nan 0.000 0.510 283 Q N 2.410 122.160 119.800 -0.082 0.000 2.513 283 Q HA -0.024 4.316 4.340 0.000 0.000 0.227 283 Q C 0.943 177.007 176.000 0.107 0.000 1.257 283 Q CA 0.222 56.027 55.803 0.003 0.000 0.915 283 Q CB 0.657 29.491 28.738 0.160 0.000 1.507 283 Q HN 0.397 nan 8.270 nan 0.000 0.543 284 Q N 0.077 119.937 119.800 0.100 0.000 2.311 284 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 284 Q C 0.388 176.491 176.000 0.172 0.000 0.954 284 Q CA 0.515 56.404 55.803 0.143 0.000 0.885 284 Q CB 0.399 29.221 28.738 0.141 0.000 0.963 284 Q HN 0.346 nan 8.270 nan 0.000 0.471 285 V N -1.380 118.641 119.914 0.178 0.000 2.769 285 V HA 0.868 4.988 4.120 0.000 0.000 0.312 285 V C -0.609 175.629 176.094 0.239 0.000 1.061 285 V CA -1.185 61.239 62.300 0.206 0.000 0.931 285 V CB 1.636 33.564 31.823 0.174 0.000 1.010 285 V HN 0.049 nan 8.190 nan 0.000 0.433 286 A N 2.571 125.572 122.820 0.302 0.000 2.454 286 A HA 0.886 5.206 4.320 0.000 0.000 0.302 286 A C -1.799 176.070 177.584 0.474 0.000 1.079 286 A CA -0.668 51.558 52.037 0.316 0.000 0.731 286 A CB 1.938 21.054 19.000 0.193 0.000 1.299 286 A HN 1.332 nan 8.150 nan 0.000 0.413 287 Y N 0.833 121.290 120.300 0.262 0.000 2.386 287 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 287 Y C -0.851 175.200 175.900 0.252 0.000 1.002 287 Y CA -0.520 57.742 58.100 0.269 0.000 1.068 287 Y CB 1.521 40.063 38.460 0.137 0.000 1.203 287 Y HN 0.888 nan 8.280 nan 0.000 0.443 288 H N 5.850 124.719 119.070 -0.336 0.000 2.594 288 H HA 0.374 4.930 4.556 0.000 0.000 0.304 288 H C 1.148 176.049 175.328 -0.711 0.000 1.068 288 H CA -0.064 55.797 56.048 -0.313 0.000 1.308 288 H CB 0.995 30.753 29.762 -0.007 0.000 1.409 288 H HN 0.878 nan 8.280 nan 0.000 0.460 289 R N 3.701 123.778 120.500 -0.706 0.000 2.075 289 R HA -0.136 4.204 4.340 0.000 0.000 0.230 289 R C 1.944 178.113 176.300 -0.218 0.000 1.140 289 R CA 1.670 57.530 56.100 -0.400 0.000 0.928 289 R CB -0.451 29.739 30.300 -0.184 0.000 0.834 289 R HN 0.716 nan 8.270 nan 0.000 0.429 290 A N 0.973 123.663 122.820 -0.216 0.000 1.892 290 A HA -0.160 4.160 4.320 0.000 0.000 0.218 290 A C 2.183 179.840 177.584 0.122 0.000 1.188 290 A CA 1.578 53.619 52.037 0.006 0.000 0.631 290 A CB -0.589 18.454 19.000 0.071 0.000 0.822 290 A HN 0.418 nan 8.150 nan 0.000 0.447 291 L N -1.556 119.867 121.223 0.335 0.000 2.509 291 L HA 0.023 4.363 4.340 0.000 0.000 0.222 291 L C 0.653 177.552 176.870 0.047 0.000 1.123 291 L CA 0.601 55.532 54.840 0.153 0.000 0.856 291 L CB -0.311 41.786 42.059 0.063 0.000 0.985 291 L HN 0.493 nan 8.230 nan 0.000 0.456 292 D N 1.275 121.661 120.400 -0.024 0.000 2.689 292 D HA -0.208 4.432 4.640 0.000 0.000 0.237 292 D C 0.116 176.413 176.300 -0.006 0.000 1.148 292 D CA 0.651 54.628 54.000 -0.038 0.000 0.656 292 D CB -0.281 40.563 40.800 0.074 0.000 1.050 292 D HN 0.289 nan 8.370 nan 0.000 0.426 293 R N 0.073 120.521 120.500 -0.087 0.000 2.711 293 R HA 0.743 5.083 4.340 0.000 0.000 0.284 293 R C 0.003 176.278 176.300 -0.043 0.000 0.968 293 R CA -0.998 55.042 56.100 -0.100 0.000 0.924 293 R CB 1.504 31.670 30.300 -0.225 0.000 1.162 293 R HN 0.141 nan 8.270 nan 0.000 0.465 294 I N 2.450 122.952 120.570 -0.113 0.000 2.441 294 I HA 0.333 4.503 4.170 0.000 0.000 0.295 294 I C -1.053 174.928 176.117 -0.226 0.000 0.994 294 I CA -0.843 60.486 61.300 0.048 0.000 1.144 294 I CB 1.231 39.297 38.000 0.111 0.000 1.314 294 I HN 0.417 nan 8.210 nan 0.000 0.445 295 Y N 6.226 126.601 120.300 0.125 0.000 2.341 295 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 295 Y C -0.558 175.410 175.900 0.113 0.000 0.965 295 Y CA -0.913 57.249 58.100 0.102 0.000 1.108 295 Y CB 1.699 40.231 38.460 0.120 0.000 1.180 295 Y HN 0.331 nan 8.280 nan 0.000 0.458 296 L N 3.922 125.266 121.223 0.201 0.000 2.410 296 L HA 0.545 4.885 4.340 0.000 0.000 0.270 296 L C -1.374 175.608 176.870 0.188 0.000 0.983 296 L CA -0.655 54.292 54.840 0.179 0.000 0.822 296 L CB 1.657 43.793 42.059 0.128 0.000 1.285 296 L HN 0.665 nan 8.230 nan 0.000 0.409 297 L N 6.031 127.371 121.223 0.193 0.000 2.369 297 L HA 0.491 4.831 4.340 0.000 0.000 0.279 297 L C -0.360 176.637 176.870 0.212 0.000 1.108 297 L CA -0.249 54.712 54.840 0.201 0.000 0.852 297 L CB 0.708 42.874 42.059 0.179 0.000 1.169 297 L HN 0.620 nan 8.230 nan 0.000 0.452 298 V N 0.656 120.735 119.914 0.275 0.000 3.160 298 V HA 0.793 4.913 4.120 0.000 0.000 0.310 298 V C -0.995 175.321 176.094 0.370 0.000 1.181 298 V CA -0.684 61.800 62.300 0.307 0.000 1.047 298 V CB 2.471 34.499 31.823 0.342 0.000 1.068 298 V HN 0.680 nan 8.190 nan 0.000 0.441 299 D N -0.738 119.771 120.400 0.181 0.000 2.804 299 D HA 0.223 4.863 4.640 0.000 0.000 0.309 299 D C -1.571 174.313 176.300 -0.693 0.000 1.311 299 D CA -0.476 53.336 54.000 -0.313 0.000 0.765 299 D CB 1.982 42.762 40.800 -0.033 0.000 1.293 299 D HN 0.798 nan 8.370 nan 0.000 0.434 300 Q N 0.987 120.165 119.800 -1.036 0.000 2.296 300 Q HA 0.516 4.856 4.340 0.000 0.000 0.257 300 Q C -0.064 175.724 176.000 -0.352 0.000 0.942 300 Q CA -0.186 55.134 55.803 -0.806 0.000 0.939 300 Q CB 1.770 29.999 28.738 -0.848 0.000 1.198 300 Q HN 0.330 nan 8.270 nan 0.000 0.429 301 R N 0.485 120.858 120.500 -0.211 0.000 2.716 301 R HA 0.355 4.695 4.340 0.000 0.000 0.271 301 R C -1.579 174.682 176.300 -0.065 0.000 1.028 301 R CA -0.912 55.124 56.100 -0.106 0.000 0.883 301 R CB 0.890 31.150 30.300 -0.067 0.000 1.250 301 R HN 0.512 nan 8.270 nan 0.000 0.465 302 D N -0.073 120.311 120.400 -0.027 0.000 2.360 302 D HA -0.030 4.610 4.640 0.000 0.000 0.242 302 D C 0.973 177.248 176.300 -0.042 0.000 1.184 302 D CA -0.024 53.971 54.000 -0.008 0.000 0.930 302 D CB 1.167 41.996 40.800 0.048 0.000 1.161 302 D HN 0.616 nan 8.370 nan 0.000 0.447 303 E N 0.529 120.656 120.200 -0.121 0.000 2.268 303 E HA -0.140 4.210 4.350 0.000 0.000 0.195 303 E C 0.438 176.772 176.600 -0.445 0.000 0.995 303 E CA 0.696 56.892 56.400 -0.339 0.000 0.836 303 E CB -0.191 29.194 29.700 -0.525 0.000 0.763 303 E HN 0.581 nan 8.360 nan 0.000 0.491 304 W N 0.965 122.337 121.300 0.121 0.000 2.937 304 W HA 0.344 5.004 4.660 0.000 0.000 0.435 304 W C 0.445 177.071 176.519 0.178 0.000 0.912 304 W CA -0.894 56.571 57.345 0.200 0.000 2.209 304 W CB 0.786 30.334 29.460 0.146 0.000 1.144 304 W HN -0.179 nan 8.180 nan 0.000 0.762 305 R N 0.873 121.522 120.500 0.248 0.000 2.748 305 R HA 0.060 4.400 4.340 0.000 0.000 0.395 305 R C 1.298 177.623 176.300 0.042 0.000 1.128 305 R CA -0.046 56.114 56.100 0.102 0.000 1.042 305 R CB -0.410 29.927 30.300 0.063 0.000 1.392 305 R HN 0.464 nan 8.270 nan 0.000 0.582 306 H N -0.669 118.355 119.070 -0.077 0.000 2.559 306 H HA 0.090 4.646 4.556 -0.000 0.000 0.273 306 H C 0.411 175.721 175.328 -0.031 0.000 1.000 306 H CA 0.439 56.393 56.048 -0.156 0.000 1.195 306 H CB 0.309 29.769 29.762 -0.504 0.000 1.368 306 H HN 0.048 nan 8.280 nan 0.000 0.592 307 K N 1.338 121.627 120.400 -0.185 0.000 2.358 307 K HA 0.084 4.404 4.320 0.000 0.000 0.200 307 K C 0.438 177.066 176.600 0.048 0.000 1.030 307 K CA 0.269 56.551 56.287 -0.008 0.000 1.097 307 K CB 0.900 33.403 32.500 0.004 0.000 0.862 307 K HN 0.334 nan 8.250 nan 0.000 0.534 308 T N -0.920 113.646 114.554 0.020 0.000 2.788 308 T HA 0.485 4.835 4.350 0.000 0.000 0.287 308 T C 0.568 175.303 174.700 0.059 0.000 1.007 308 T CA -0.944 61.176 62.100 0.035 0.000 1.005 308 T CB 1.433 70.314 68.868 0.022 0.000 1.012 308 T HN 0.087 nan 8.240 nan 0.000 0.530 309 A N 1.398 124.253 122.820 0.058 0.000 2.366 309 A HA 0.571 4.891 4.320 0.000 0.000 0.249 309 A C 0.484 178.114 177.584 0.077 0.000 1.084 309 A CA -0.596 51.485 52.037 0.074 0.000 0.794 309 A CB -0.108 18.933 19.000 0.068 0.000 1.034 309 A HN 0.847 nan 8.150 nan 0.000 0.491 310 S N -0.756 115.004 115.700 0.100 0.000 2.599 310 S HA 0.571 5.041 4.470 0.000 0.000 0.294 310 S C 0.379 175.044 174.600 0.109 0.000 1.094 310 S CA -0.720 57.558 58.200 0.130 0.000 0.931 310 S CB 1.789 65.094 63.200 0.174 0.000 1.093 310 S HN 0.637 nan 8.310 nan 0.000 0.488 311 R N -0.107 120.467 120.500 0.122 0.000 2.508 311 R HA 0.341 4.681 4.340 0.000 0.000 0.300 311 R C -1.085 174.967 176.300 -0.414 0.000 0.970 311 R CA 0.215 56.219 56.100 -0.160 0.000 1.102 311 R CB 0.322 30.435 30.300 -0.313 0.000 1.246 311 R HN 0.397 nan 8.270 nan 0.000 0.539 312 F N -0.593 119.444 119.950 0.144 0.000 2.588 312 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 312 F C -0.258 175.644 175.800 0.170 0.000 1.069 312 F CA -1.373 56.743 58.000 0.194 0.000 0.931 312 F CB 1.839 41.045 39.000 0.343 0.000 1.260 312 F HN -0.433 nan 8.300 nan 0.000 0.465 313 V N 2.815 122.922 119.914 0.321 0.000 2.525 313 V HA 0.566 4.686 4.120 0.000 0.000 0.299 313 V C -0.814 175.326 176.094 0.076 0.000 1.034 313 V CA -0.915 61.520 62.300 0.226 0.000 0.863 313 V CB 1.908 33.889 31.823 0.263 0.000 0.999 313 V HN 0.659 nan 8.190 nan 0.000 0.423 314 V N 3.710 123.642 119.914 0.031 0.000 2.612 314 V HA 0.867 4.987 4.120 0.000 0.000 0.301 314 V C -0.397 175.598 176.094 -0.166 0.000 1.046 314 V CA -0.591 61.634 62.300 -0.124 0.000 0.946 314 V CB 1.714 33.474 31.823 -0.105 0.000 1.003 314 V HN 0.483 nan 8.190 nan 0.000 0.459 315 V N 5.651 125.384 119.914 -0.301 0.000 2.604 315 V HA 0.723 4.843 4.120 0.000 0.000 0.305 315 V C -0.162 175.754 176.094 -0.296 0.000 1.043 315 V CA -0.426 61.647 62.300 -0.379 0.000 0.888 315 V CB 1.323 32.883 31.823 -0.438 0.000 0.995 315 V HN 1.085 nan 8.190 nan 0.000 0.429 316 L N 0.168 121.224 121.223 -0.279 0.000 2.415 316 L HA 0.755 5.095 4.340 0.000 0.000 0.256 316 L C -0.767 176.018 176.870 -0.140 0.000 1.010 316 L CA -0.768 53.967 54.840 -0.176 0.000 0.826 316 L CB 2.235 44.221 42.059 -0.121 0.000 1.405 316 L HN 0.471 nan 8.230 nan 0.000 0.410 317 D N 1.195 121.541 120.400 -0.091 0.000 2.338 317 D HA 0.278 4.918 4.640 0.000 0.000 0.255 317 D C 0.979 177.272 176.300 -0.012 0.000 1.237 317 D CA 0.531 54.501 54.000 -0.049 0.000 0.883 317 D CB 2.171 42.947 40.800 -0.040 0.000 1.087 317 D HN 0.780 nan 8.370 nan 0.000 0.485 318 A N 5.406 128.249 122.820 0.037 0.000 1.978 318 A HA -0.189 4.131 4.320 0.000 0.000 0.220 318 A C 2.049 179.660 177.584 0.045 0.000 1.170 318 A CA 1.150 53.234 52.037 0.079 0.000 0.636 318 A CB -0.210 18.922 19.000 0.221 0.000 0.810 318 A HN 0.622 nan 8.150 nan 0.000 0.448 319 K N -0.606 119.816 120.400 0.037 0.000 2.076 319 K HA -0.108 4.212 4.320 0.000 0.000 0.204 319 K C 2.009 178.611 176.600 0.003 0.000 1.051 319 K CA 1.905 58.204 56.287 0.020 0.000 0.949 319 K CB -0.169 32.344 32.500 0.020 0.000 0.726 319 K HN 0.620 nan 8.250 nan 0.000 0.443 320 T N -4.282 110.269 114.554 -0.006 0.000 3.015 320 T HA 0.200 4.550 4.350 0.000 0.000 0.250 320 T C 1.301 175.985 174.700 -0.026 0.000 1.057 320 T CA 0.821 62.911 62.100 -0.016 0.000 1.066 320 T CB 0.512 69.368 68.868 -0.020 0.000 0.959 320 T HN 0.341 nan 8.240 nan 0.000 0.488 321 G N 1.629 110.412 108.800 -0.029 0.000 2.176 321 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 321 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 321 G C -0.142 174.725 174.900 -0.055 0.000 0.979 321 G CA 0.261 45.337 45.100 -0.040 0.000 0.641 321 G HN 0.955 nan 8.290 nan 0.000 0.530 322 E N 0.426 120.593 120.200 -0.054 0.000 2.414 322 E HA 0.335 4.685 4.350 0.000 0.000 0.263 322 E C 0.723 177.271 176.600 -0.087 0.000 1.000 322 E CA -0.591 55.770 56.400 -0.065 0.000 0.914 322 E CB 0.340 30.007 29.700 -0.056 0.000 0.948 322 E HN 0.298 nan 8.360 nan 0.000 0.444 323 R N 4.287 124.728 120.500 -0.098 0.000 2.370 323 R HA 0.091 4.431 4.340 0.000 0.000 0.309 323 R C 0.158 176.382 176.300 -0.127 0.000 1.059 323 R CA 0.408 56.432 56.100 -0.127 0.000 0.981 323 R CB 0.238 30.458 30.300 -0.134 0.000 0.972 323 R HN 0.735 nan 8.270 nan 0.000 0.437 324 L N 2.347 123.476 121.223 -0.156 0.000 2.537 324 L HA 0.492 4.832 4.340 0.000 0.000 0.224 324 L C 0.356 177.122 176.870 -0.173 0.000 1.065 324 L CA 0.407 55.162 54.840 -0.142 0.000 0.860 324 L CB 0.205 42.179 42.059 -0.141 0.000 1.086 324 L HN 0.769 nan 8.230 nan 0.000 0.482 325 A N 0.090 122.744 122.820 -0.276 0.000 2.567 325 A HA 0.551 4.871 4.320 0.000 0.000 0.291 325 A C -1.525 175.727 177.584 -0.553 0.000 1.048 325 A CA -0.561 51.230 52.037 -0.411 0.000 0.661 325 A CB 1.433 20.102 19.000 -0.551 0.000 1.288 325 A HN -0.058 nan 8.150 nan 0.000 0.424 326 K N 1.117 121.192 120.400 -0.543 0.000 2.601 326 K HA 0.633 4.953 4.320 0.000 0.000 0.249 326 K C -1.996 174.488 176.600 -0.194 0.000 0.966 326 K CA -0.374 55.702 56.287 -0.352 0.000 0.827 326 K CB 0.719 33.115 32.500 -0.175 0.000 1.178 326 K HN 0.455 nan 8.250 nan 0.000 0.437 327 F N 2.102 122.121 119.950 0.115 0.000 2.443 327 F HA 0.338 4.865 4.527 -0.000 0.000 0.335 327 F C 0.339 176.179 175.800 0.067 0.000 1.104 327 F CA -0.932 57.115 58.000 0.078 0.000 1.013 327 F CB 1.560 40.570 39.000 0.017 0.000 1.136 327 F HN 0.381 nan 8.300 nan 0.000 0.470 328 E N 3.867 124.187 120.200 0.200 0.000 2.044 328 E HA 0.147 4.497 4.350 0.000 0.000 0.282 328 E C 0.555 177.078 176.600 -0.129 0.000 1.031 328 E CA -0.291 56.034 56.400 -0.125 0.000 0.824 328 E CB 0.809 30.467 29.700 -0.070 0.000 1.076 328 E HN 0.500 nan 8.360 nan 0.000 0.395 329 M N 1.052 120.529 119.600 -0.205 0.000 2.374 329 M HA -0.009 4.471 4.480 0.000 0.000 0.264 329 M C 1.561 177.772 176.300 -0.147 0.000 1.067 329 M CA 0.991 56.216 55.300 -0.125 0.000 1.103 329 M CB -1.047 31.482 32.600 -0.118 0.000 1.402 329 M HN 0.856 nan 8.290 nan 0.000 0.444 330 G N 0.517 109.137 108.800 -0.299 0.000 2.168 330 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 330 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 330 G C -0.022 174.427 174.900 -0.751 0.000 0.977 330 G CA 0.951 45.777 45.100 -0.456 0.000 0.659 330 G HN 0.580 nan 8.290 nan 0.000 0.533 331 H N -1.522 117.404 119.070 -0.240 0.000 2.990 331 H HA 0.506 5.062 4.556 0.000 0.000 0.336 331 H C -0.980 174.279 175.328 -0.115 0.000 1.306 331 H CA -1.011 54.904 56.048 -0.222 0.000 1.118 331 H CB 0.813 30.304 29.762 -0.451 0.000 1.856 331 H HN 0.021 nan 8.280 nan 0.000 0.538 332 E N 2.015 122.284 120.200 0.115 0.000 1.932 332 E HA 0.130 4.480 4.350 0.000 0.000 0.275 332 E C -0.301 176.369 176.600 0.117 0.000 1.159 332 E CA -0.114 56.337 56.400 0.086 0.000 0.905 332 E CB 0.285 30.032 29.700 0.079 0.000 1.059 332 E HN 0.247 nan 8.360 nan 0.000 0.400 333 I N 2.605 123.240 120.570 0.109 0.000 2.353 333 I HA 0.125 4.295 4.170 0.000 0.000 0.293 333 I C 1.160 177.352 176.117 0.124 0.000 0.992 333 I CA -0.268 61.112 61.300 0.135 0.000 1.268 333 I CB 1.136 39.217 38.000 0.134 0.000 1.387 333 I HN 0.316 nan 8.210 nan 0.000 0.478 334 D N 2.919 123.392 120.400 0.123 0.000 2.379 334 D HA 0.078 4.718 4.640 0.000 0.000 0.218 334 D C 0.048 176.447 176.300 0.165 0.000 1.006 334 D CA 0.774 54.850 54.000 0.127 0.000 0.893 334 D CB 0.974 41.822 40.800 0.080 0.000 1.019 334 D HN 0.408 nan 8.370 nan 0.000 0.503 335 S N 0.185 115.980 115.700 0.159 0.000 2.541 335 S HA 0.598 5.068 4.470 0.000 0.000 0.280 335 S C -0.250 174.454 174.600 0.173 0.000 1.112 335 S CA -0.786 57.520 58.200 0.177 0.000 0.925 335 S CB 2.472 65.791 63.200 0.198 0.000 1.067 335 S HN 0.168 nan 8.310 nan 0.000 0.479 336 I N 0.086 120.764 120.570 0.179 0.000 3.042 336 I HA 0.824 4.994 4.170 0.000 0.000 0.310 336 I C -0.824 175.407 176.117 0.190 0.000 1.117 336 I CA -0.660 60.749 61.300 0.182 0.000 1.003 336 I CB 2.352 40.452 38.000 0.166 0.000 1.228 336 I HN 0.532 nan 8.210 nan 0.000 0.443 337 N N 0.986 119.802 118.700 0.194 0.000 3.227 337 N HA 0.677 5.417 4.740 0.000 0.000 0.241 337 N C -1.828 173.767 175.510 0.141 0.000 1.480 337 N CA -0.208 52.960 53.050 0.197 0.000 0.886 337 N CB 2.515 41.153 38.487 0.252 0.000 1.406 337 N HN 0.838 nan 8.380 nan 0.000 0.514 338 V N -1.305 118.669 119.914 0.100 0.000 3.049 338 V HA 0.807 4.927 4.120 0.000 0.000 0.309 338 V C 0.185 176.348 176.094 0.115 0.000 1.148 338 V CA -0.764 61.503 62.300 -0.054 0.000 0.990 338 V CB 1.124 32.785 31.823 -0.270 0.000 1.039 338 V HN 0.781 nan 8.190 nan 0.000 0.430 339 S N 1.892 117.622 115.700 0.050 0.000 2.603 339 S HA 0.378 4.848 4.470 0.000 0.000 0.268 339 S C 0.252 174.935 174.600 0.138 0.000 1.317 339 S CA -0.503 57.790 58.200 0.156 0.000 1.012 339 S CB 1.203 64.471 63.200 0.113 0.000 0.926 339 S HN 0.828 nan 8.310 nan 0.000 0.539 340 Q N 0.950 120.801 119.800 0.085 0.000 2.220 340 Q HA 0.148 4.488 4.340 0.000 0.000 0.205 340 Q C -0.260 175.770 176.000 0.051 0.000 0.865 340 Q CA -0.083 55.694 55.803 -0.042 0.000 0.960 340 Q CB -0.211 28.447 28.738 -0.132 0.000 1.097 340 Q HN 0.862 nan 8.270 nan 0.000 0.493 341 D N -0.401 120.083 120.400 0.140 0.000 2.433 341 D HA 0.015 4.655 4.640 0.000 0.000 0.255 341 D C 0.987 177.389 176.300 0.169 0.000 1.226 341 D CA -0.456 53.612 54.000 0.114 0.000 1.015 341 D CB 0.995 41.837 40.800 0.070 0.000 1.091 341 D HN -0.168 nan 8.370 nan 0.000 0.527 342 E N -0.248 120.010 120.200 0.097 0.000 2.035 342 E HA -0.207 4.143 4.350 0.000 0.000 0.204 342 E C 0.253 176.865 176.600 0.021 0.000 1.025 342 E CA 1.382 57.825 56.400 0.072 0.000 0.835 342 E CB 0.000 29.723 29.700 0.038 0.000 0.764 342 E HN 0.367 nan 8.360 nan 0.000 0.457 343 K N 1.544 121.944 120.400 -0.000 0.000 2.385 343 K HA 0.222 4.542 4.320 0.000 0.000 0.229 343 K C -2.450 174.117 176.600 -0.054 0.000 1.089 343 K CA -1.554 54.709 56.287 -0.040 0.000 1.060 343 K CB 1.359 33.842 32.500 -0.028 0.000 1.698 343 K HN 0.120 nan 8.250 nan 0.000 0.469 344 P HA -0.071 nan 4.420 nan 0.000 0.267 344 P C -0.536 176.667 177.300 -0.162 0.000 1.201 344 P CA -0.341 62.702 63.100 -0.095 0.000 0.775 344 P CB 0.738 32.351 31.700 -0.145 0.000 0.854 345 L N 2.525 123.601 121.223 -0.245 0.000 2.343 345 L HA 0.365 4.705 4.340 0.000 0.000 0.275 345 L C 0.321 176.868 176.870 -0.539 0.000 1.056 345 L CA -0.485 54.120 54.840 -0.392 0.000 0.804 345 L CB 0.715 42.451 42.059 -0.539 0.000 1.203 345 L HN 0.338 nan 8.230 nan 0.000 0.440 346 L N 3.833 124.812 121.223 -0.406 0.000 2.276 346 L HA 0.404 4.744 4.340 0.000 0.000 0.286 346 L C -1.294 175.447 176.870 -0.214 0.000 1.024 346 L CA -0.617 54.039 54.840 -0.306 0.000 0.826 346 L CB 0.688 42.662 42.059 -0.140 0.000 1.211 346 L HN 0.468 nan 8.230 nan 0.000 0.422 347 Y N 3.468 123.789 120.300 0.036 0.000 2.327 347 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 347 Y C 0.537 176.500 175.900 0.104 0.000 1.035 347 Y CA -0.679 57.469 58.100 0.081 0.000 1.165 347 Y CB 1.584 40.075 38.460 0.051 0.000 1.181 347 Y HN 0.591 nan 8.280 nan 0.000 0.494 348 A N 4.700 127.717 122.820 0.328 0.000 2.363 348 A HA 0.571 4.891 4.320 0.000 0.000 0.296 348 A C -1.587 176.160 177.584 0.271 0.000 1.237 348 A CA -0.622 51.576 52.037 0.268 0.000 0.773 348 A CB 0.330 19.477 19.000 0.246 0.000 1.153 348 A HN 0.662 nan 8.150 nan 0.000 0.473 349 L N 2.737 124.069 121.223 0.182 0.000 2.275 349 L HA 0.652 4.992 4.340 0.000 0.000 0.288 349 L C 0.337 177.273 176.870 0.110 0.000 1.046 349 L CA 0.259 55.159 54.840 0.100 0.000 0.805 349 L CB 1.657 43.748 42.059 0.054 0.000 1.193 349 L HN 0.511 nan 8.230 nan 0.000 0.426 350 S N 2.554 118.306 115.700 0.087 0.000 2.438 350 S HA 0.317 4.787 4.470 0.000 0.000 0.316 350 S C 0.962 175.569 174.600 0.011 0.000 1.084 350 S CA -0.323 57.934 58.200 0.096 0.000 1.107 350 S CB 0.859 64.173 63.200 0.191 0.000 0.981 350 S HN 0.845 nan 8.310 nan 0.000 0.466 351 T N 4.474 119.028 114.554 0.000 0.000 2.821 351 T HA -0.012 4.338 4.350 0.000 0.000 0.267 351 T C 1.997 176.695 174.700 -0.002 0.000 1.046 351 T CA 1.533 63.609 62.100 -0.040 0.000 1.139 351 T CB -0.605 68.224 68.868 -0.065 0.000 0.871 351 T HN 0.768 nan 8.240 nan 0.000 0.454 352 G N 1.514 110.331 108.800 0.029 0.000 2.408 352 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 352 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 352 G C 1.163 176.081 174.900 0.030 0.000 1.150 352 G CA 0.675 45.800 45.100 0.042 0.000 0.776 352 G HN 0.402 nan 8.290 nan 0.000 0.542 353 D N 0.461 120.877 120.400 0.026 0.000 2.348 353 D HA 0.067 4.707 4.640 0.000 0.000 0.211 353 D C 0.739 176.995 176.300 -0.075 0.000 0.998 353 D CA 0.196 54.198 54.000 0.003 0.000 0.873 353 D CB 0.076 40.910 40.800 0.056 0.000 0.925 353 D HN 0.235 nan 8.370 nan 0.000 0.524 354 K N -0.154 120.190 120.400 -0.093 0.000 3.035 354 K HA -0.137 4.183 4.320 0.000 0.000 0.262 354 K C -0.627 175.820 176.600 -0.255 0.000 1.024 354 K CA 0.661 56.849 56.287 -0.165 0.000 0.748 354 K CB -2.040 30.368 32.500 -0.154 0.000 1.247 354 K HN 0.052 nan 8.250 nan 0.000 0.482 355 T N 0.341 114.725 114.554 -0.285 0.000 2.916 355 T HA 0.511 4.861 4.350 0.000 0.000 0.298 355 T C -1.155 173.209 174.700 -0.561 0.000 1.031 355 T CA -0.866 60.948 62.100 -0.477 0.000 0.993 355 T CB 1.638 70.123 68.868 -0.638 0.000 1.045 355 T HN 0.189 nan 8.240 nan 0.000 0.454 356 L N 3.987 124.901 121.223 -0.514 0.000 2.257 356 L HA 0.549 4.889 4.340 0.000 0.000 0.290 356 L C -1.507 175.121 176.870 -0.403 0.000 1.044 356 L CA -0.382 54.259 54.840 -0.333 0.000 0.810 356 L CB -0.013 41.922 42.059 -0.206 0.000 1.193 356 L HN 0.604 nan 8.230 nan 0.000 0.425 357 Y N 5.565 125.878 120.300 0.023 0.000 2.320 357 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 357 Y C 0.067 176.052 175.900 0.142 0.000 1.055 357 Y CA -0.471 57.647 58.100 0.029 0.000 1.143 357 Y CB 1.157 39.669 38.460 0.087 0.000 1.193 357 Y HN 0.413 nan 8.280 nan 0.000 0.477 358 I N 4.674 125.331 120.570 0.146 0.000 2.330 358 I HA 0.271 4.441 4.170 0.000 0.000 0.289 358 I C -0.147 175.942 176.117 -0.048 0.000 1.001 358 I CA -0.381 60.992 61.300 0.123 0.000 1.193 358 I CB 0.514 38.574 38.000 0.100 0.000 1.345 358 I HN 0.636 nan 8.210 nan 0.000 0.461 359 H N 3.201 122.234 119.070 -0.062 0.000 2.676 359 H HA 0.267 4.823 4.556 0.000 0.000 0.352 359 H C -1.092 174.128 175.328 -0.180 0.000 1.193 359 H CA -0.815 55.163 56.048 -0.116 0.000 1.243 359 H CB 2.406 32.087 29.762 -0.135 0.000 1.751 359 H HN 0.471 nan 8.280 nan 0.000 0.567 360 D N 0.051 120.415 120.400 -0.060 0.000 2.295 360 D HA 0.224 4.864 4.640 0.000 0.000 0.248 360 D C 0.778 176.984 176.300 -0.156 0.000 1.154 360 D CA -0.290 53.642 54.000 -0.113 0.000 0.857 360 D CB 1.174 41.909 40.800 -0.110 0.000 1.117 360 D HN 0.582 nan 8.370 nan 0.000 0.468 361 A N 3.742 126.493 122.820 -0.116 0.000 2.070 361 A HA -0.159 4.161 4.320 0.000 0.000 0.220 361 A C 1.881 179.526 177.584 0.102 0.000 1.159 361 A CA 1.463 53.486 52.037 -0.022 0.000 0.656 361 A CB -0.416 18.550 19.000 -0.057 0.000 0.800 361 A HN 0.665 nan 8.150 nan 0.000 0.453 362 E N 0.206 120.417 120.200 0.018 0.000 2.060 362 E HA -0.085 4.265 4.350 0.000 0.000 0.189 362 E C 2.186 178.843 176.600 0.095 0.000 0.974 362 E CA 1.605 58.059 56.400 0.091 0.000 0.808 362 E CB -0.142 29.574 29.700 0.027 0.000 0.768 362 E HN 0.609 nan 8.360 nan 0.000 0.453 363 S N -1.745 113.897 115.700 -0.096 0.000 2.486 363 S HA 0.252 4.722 4.470 0.000 0.000 0.220 363 S C 1.773 176.043 174.600 -0.550 0.000 1.011 363 S CA 0.562 58.679 58.200 -0.138 0.000 0.921 363 S CB 0.403 63.547 63.200 -0.093 0.000 0.785 363 S HN 0.505 nan 8.310 nan 0.000 0.517 364 G N 1.322 109.521 108.800 -1.001 0.000 2.205 364 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 364 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 364 G C -0.107 174.557 174.900 -0.392 0.000 0.980 364 G CA 0.370 44.588 45.100 -1.470 0.000 0.632 364 G HN 0.771 nan 8.290 nan 0.000 0.533 365 E N 1.107 121.169 120.200 -0.229 0.000 2.414 365 E HA 0.257 4.607 4.350 0.000 0.000 0.263 365 E C 0.323 176.873 176.600 -0.084 0.000 1.000 365 E CA -0.157 56.190 56.400 -0.087 0.000 0.914 365 E CB 0.250 29.895 29.700 -0.092 0.000 0.948 365 E HN 0.455 nan 8.360 nan 0.000 0.444 366 E N 3.744 123.835 120.200 -0.182 0.000 2.290 366 E HA -0.002 4.348 4.350 0.000 0.000 0.277 366 E C 0.196 176.646 176.600 -0.251 0.000 1.035 366 E CA -0.453 55.632 56.400 -0.525 0.000 0.873 366 E CB 0.661 30.087 29.700 -0.456 0.000 1.029 366 E HN 0.474 nan 8.360 nan 0.000 0.419 367 L N 4.746 125.835 121.223 -0.223 0.000 2.286 367 L HA 0.199 4.539 4.340 0.000 0.000 0.203 367 L C 0.827 177.649 176.870 -0.081 0.000 1.068 367 L CA 1.073 55.843 54.840 -0.116 0.000 0.811 367 L CB -0.414 41.592 42.059 -0.090 0.000 0.989 367 L HN 0.624 nan 8.230 nan 0.000 0.467 368 R N -1.841 118.612 120.500 -0.078 0.000 2.764 368 R HA 0.647 4.987 4.340 0.000 0.000 0.276 368 R C -1.227 175.053 176.300 -0.034 0.000 1.021 368 R CA -0.413 55.661 56.100 -0.044 0.000 0.870 368 R CB 1.355 31.632 30.300 -0.038 0.000 1.293 368 R HN -0.079 nan 8.270 nan 0.000 0.469 369 S N -0.392 115.272 115.700 -0.060 0.000 2.570 369 S HA 0.685 5.155 4.470 0.000 0.000 0.270 369 S C -1.210 173.276 174.600 -0.190 0.000 1.149 369 S CA -0.768 57.340 58.200 -0.153 0.000 0.837 369 S CB 2.193 65.275 63.200 -0.196 0.000 1.124 369 S HN 0.446 nan 8.310 nan 0.000 0.465 370 V N 3.120 122.869 119.914 -0.276 0.000 2.482 370 V HA 0.540 4.660 4.120 0.000 0.000 0.295 370 V C -0.550 175.342 176.094 -0.336 0.000 1.026 370 V CA -0.731 61.417 62.300 -0.253 0.000 0.856 370 V CB 1.126 32.814 31.823 -0.225 0.000 1.001 370 V HN 1.057 nan 8.190 nan 0.000 0.424 371 N N 2.740 121.269 118.700 -0.286 0.000 2.643 371 N HA 0.369 5.109 4.740 0.000 0.000 0.305 371 N C -0.034 175.298 175.510 -0.297 0.000 1.283 371 N CA -0.896 51.980 53.050 -0.291 0.000 0.946 371 N CB 0.179 38.540 38.487 -0.210 0.000 1.149 371 N HN 0.586 nan 8.380 nan 0.000 0.600 372 Q N -1.804 117.841 119.800 -0.257 0.000 2.453 372 Q HA -0.143 4.197 4.340 0.000 0.000 0.294 372 Q C -0.911 174.835 176.000 -0.424 0.000 1.295 372 Q CA 0.162 55.814 55.803 -0.251 0.000 0.853 372 Q CB -1.645 26.991 28.738 -0.169 0.000 1.193 372 Q HN 0.352 nan 8.270 nan 0.000 0.461 373 L N 0.644 121.538 121.223 -0.550 0.000 2.648 373 L HA 0.387 4.727 4.340 0.000 0.000 0.238 373 L C 1.316 177.866 176.870 -0.534 0.000 1.316 373 L CA 1.793 56.043 54.840 -0.983 0.000 1.241 373 L CB -0.149 41.432 42.059 -0.796 0.000 1.499 373 L HN 0.518 nan 8.230 nan 0.000 0.411 374 G N -0.090 108.549 108.800 -0.268 0.000 2.584 374 G HA2 -0.276 3.684 3.960 0.000 0.000 0.229 374 G HA3 -0.276 3.684 3.960 0.000 0.000 0.229 374 G C 0.744 175.429 174.900 -0.358 0.000 1.320 374 G CA -0.032 44.966 45.100 -0.169 0.000 0.891 374 G HN 0.391 nan 8.290 nan 0.000 0.573 375 H N 0.605 119.672 119.070 -0.004 0.000 2.553 375 H HA 0.331 4.887 4.556 0.000 0.000 0.276 375 H C 1.820 177.077 175.328 -0.118 0.000 0.979 375 H CA 1.436 57.472 56.048 -0.020 0.000 1.268 375 H CB 0.843 30.619 29.762 0.024 0.000 1.450 375 H HN 1.289 nan 8.280 nan 0.000 0.527 376 G N 2.426 111.111 108.800 -0.191 0.000 4.485 376 G HA2 0.124 4.084 3.960 0.000 0.000 0.238 376 G HA3 0.124 4.084 3.960 0.000 0.000 0.238 376 G C -2.993 171.735 174.900 -0.287 0.000 1.216 376 G CA -0.749 44.115 45.100 -0.393 0.000 0.611 376 G HN -0.085 nan 8.290 nan 0.000 0.422 377 P HA 0.029 nan 4.420 nan 0.000 0.264 377 P C -0.160 177.056 177.300 -0.139 0.000 1.183 377 P CA 0.644 63.672 63.100 -0.121 0.000 0.763 377 P CB 1.736 33.360 31.700 -0.127 0.000 0.807 378 Q N 0.885 120.621 119.800 -0.107 0.000 2.167 378 Q HA 0.167 4.507 4.340 0.000 0.000 0.251 378 Q C -0.280 175.792 176.000 0.119 0.000 0.768 378 Q CA 0.102 55.834 55.803 -0.119 0.000 0.944 378 Q CB 1.048 29.516 28.738 -0.451 0.000 1.179 378 Q HN 0.258 nan 8.270 nan 0.000 0.478 379 V N 2.312 122.307 119.914 0.135 0.000 2.409 379 V HA 0.444 4.564 4.120 0.000 0.000 0.291 379 V C -0.509 175.657 176.094 0.121 0.000 1.020 379 V CA -0.536 61.880 62.300 0.193 0.000 0.848 379 V CB 1.742 33.691 31.823 0.210 0.000 0.990 379 V HN 0.149 nan 8.190 nan 0.000 0.430 380 I N 4.135 124.779 120.570 0.122 0.000 2.339 380 I HA 0.532 4.702 4.170 0.000 0.000 0.290 380 I C 0.052 176.219 176.117 0.084 0.000 0.994 380 I CA -0.011 61.332 61.300 0.071 0.000 1.191 380 I CB 1.734 39.777 38.000 0.073 0.000 1.343 380 I HN 0.547 nan 8.210 nan 0.000 0.458 381 T N 3.315 117.915 114.554 0.077 0.000 2.876 381 T HA 0.649 4.999 4.350 0.000 0.000 0.289 381 T C -0.138 174.647 174.700 0.141 0.000 1.014 381 T CA -0.736 61.409 62.100 0.076 0.000 0.986 381 T CB 1.948 70.807 68.868 -0.014 0.000 1.021 381 T HN 0.726 nan 8.240 nan 0.000 0.458 382 T N -1.022 113.609 114.554 0.127 0.000 2.903 382 T HA 0.815 5.165 4.350 0.000 0.000 0.299 382 T C -0.739 174.031 174.700 0.116 0.000 1.093 382 T CA -1.035 61.161 62.100 0.160 0.000 1.002 382 T CB 1.730 70.706 68.868 0.180 0.000 1.127 382 T HN 0.781 nan 8.240 nan 0.000 0.488 383 A N 1.332 124.223 122.820 0.118 0.000 2.301 383 A HA 0.586 4.906 4.320 0.000 0.000 0.312 383 A C -0.064 177.551 177.584 0.053 0.000 1.182 383 A CA -0.612 51.462 52.037 0.061 0.000 0.826 383 A CB 0.526 19.559 19.000 0.055 0.000 1.134 383 A HN 0.867 nan 8.150 nan 0.000 0.501 384 D N 3.665 124.083 120.400 0.030 0.000 2.494 384 D HA 0.335 4.975 4.640 0.000 0.000 0.217 384 D C 0.097 176.401 176.300 0.007 0.000 1.153 384 D CA 0.115 54.122 54.000 0.011 0.000 0.954 384 D CB -0.082 40.716 40.800 -0.003 0.000 1.034 384 D HN 0.482 nan 8.370 nan 0.000 0.518 385 M N 1.149 120.758 119.600 0.015 0.000 2.227 385 M HA 0.432 4.912 4.480 0.000 0.000 0.316 385 M C 1.177 177.484 176.300 0.011 0.000 1.144 385 M CA -0.080 55.229 55.300 0.015 0.000 1.121 385 M CB 1.037 33.652 32.600 0.024 0.000 1.440 385 M HN 0.461 nan 8.290 nan 0.000 0.473 386 G N 0.000 108.808 108.800 0.014 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 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