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 3djf_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGXXXLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSV VGHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE XXXXXXXXXX XXXAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.064 0.000 1.055 4 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 5 V N 0.192 120.052 119.914 -0.089 0.000 3.074 5 V HA 0.873 4.985 4.120 -0.013 0.000 0.314 5 V C 0.014 176.052 176.094 -0.093 0.000 1.117 5 V CA -0.725 61.529 62.300 -0.076 0.000 1.014 5 V CB 1.324 33.108 31.823 -0.064 0.000 1.057 5 V HN 1.004 nan 8.190 nan 0.000 0.438 6 T N 2.440 116.952 114.554 -0.069 0.000 2.901 6 T HA 0.495 4.838 4.350 -0.013 0.000 0.301 6 T C 0.737 175.389 174.700 -0.081 0.000 1.012 6 T CA 0.519 62.577 62.100 -0.069 0.000 1.135 6 T CB 1.184 70.028 68.868 -0.040 0.000 0.936 6 T HN 1.384 nan 8.240 nan 0.000 0.539 7 A N 3.919 126.672 122.820 -0.111 0.000 3.033 7 A HA 0.224 4.537 4.320 -0.013 0.000 0.250 7 A C 0.823 178.378 177.584 -0.048 0.000 1.633 7 A CA -0.860 51.091 52.037 -0.144 0.000 1.290 7 A CB -1.107 17.746 19.000 -0.244 0.000 1.048 7 A HN 0.832 nan 8.150 nan 0.000 0.648 8 N N -0.758 117.964 118.700 0.036 0.000 2.458 8 N HA 0.257 4.989 4.740 -0.013 0.000 0.271 8 N C 0.652 176.308 175.510 0.244 0.000 1.210 8 N CA -0.920 52.218 53.050 0.147 0.000 0.978 8 N CB 0.276 38.804 38.487 0.069 0.000 1.206 8 N HN 0.019 nan 8.380 nan 0.000 0.536 9 I N -0.063 120.644 120.570 0.229 0.000 2.264 9 I HA -0.230 3.933 4.170 -0.013 0.000 0.248 9 I C 1.546 177.701 176.117 0.063 0.000 1.111 9 I CA 1.656 63.024 61.300 0.112 0.000 1.382 9 I CB -0.515 37.409 38.000 -0.127 0.000 1.060 9 I HN 0.623 nan 8.210 nan 0.000 0.418 10 E N 0.656 120.879 120.200 0.040 0.000 2.038 10 E HA -0.200 4.143 4.350 -0.013 0.000 0.195 10 E C 2.040 178.648 176.600 0.013 0.000 1.000 10 E CA 1.696 58.108 56.400 0.019 0.000 0.803 10 E CB -0.391 29.319 29.700 0.016 0.000 0.750 10 E HN 0.492 nan 8.360 nan 0.000 0.448 11 N N -0.095 118.614 118.700 0.016 0.000 2.142 11 N HA -0.103 4.630 4.740 -0.013 0.000 0.186 11 N C 1.854 177.357 175.510 -0.012 0.000 1.023 11 N CA 0.912 53.958 53.050 -0.006 0.000 0.852 11 N CB -0.380 38.092 38.487 -0.025 0.000 0.998 11 N HN 0.016 nan 8.380 nan 0.000 0.424 12 V N 1.724 121.651 119.914 0.022 0.000 2.343 12 V HA -0.189 3.924 4.120 -0.013 0.000 0.247 12 V C 2.319 178.400 176.094 -0.022 0.000 1.051 12 V CA 1.410 63.728 62.300 0.031 0.000 1.036 12 V CB -0.375 31.547 31.823 0.166 0.000 0.654 12 V HN 0.287 nan 8.190 nan 0.000 0.451 13 K N -0.012 120.350 120.400 -0.063 0.000 2.032 13 K HA -0.233 4.079 4.320 -0.013 0.000 0.209 13 K C 2.310 178.664 176.600 -0.410 0.000 1.048 13 K CA 1.698 57.809 56.287 -0.294 0.000 0.927 13 K CB -0.227 32.159 32.500 -0.190 0.000 0.712 13 K HN 0.413 nan 8.250 nan 0.000 0.441 14 K N 0.364 120.682 120.400 -0.137 0.000 2.032 14 K HA -0.136 4.177 4.320 -0.013 0.000 0.209 14 K C 2.088 178.695 176.600 0.011 0.000 1.048 14 K CA 1.354 57.625 56.287 -0.026 0.000 0.927 14 K CB -0.128 32.384 32.500 0.019 0.000 0.712 14 K HN -0.039 nan 8.250 nan 0.000 0.441 15 V N 1.205 121.120 119.914 0.003 0.000 2.358 15 V HA -0.244 3.869 4.120 -0.013 0.000 0.246 15 V C 2.331 178.480 176.094 0.092 0.000 1.047 15 V CA 1.958 64.299 62.300 0.068 0.000 1.035 15 V CB -0.626 31.248 31.823 0.086 0.000 0.658 15 V HN 0.367 nan 8.190 nan 0.000 0.452 16 A N -0.670 122.157 122.820 0.012 0.000 1.908 16 A HA -0.298 4.014 4.320 -0.013 0.000 0.218 16 A C 1.982 179.618 177.584 0.087 0.000 1.181 16 A CA 2.353 54.407 52.037 0.028 0.000 0.627 16 A CB -0.911 18.064 19.000 -0.041 0.000 0.818 16 A HN 0.756 nan 8.150 nan 0.000 0.445 17 H N -2.746 116.374 119.070 0.083 0.000 2.389 17 H HA -0.121 4.428 4.556 -0.012 0.000 0.299 17 H C 2.225 177.581 175.328 0.047 0.000 1.081 17 H CA 0.951 57.029 56.048 0.051 0.000 1.345 17 H CB -0.138 29.651 29.762 0.044 0.000 1.393 17 H HN 0.651 nan 8.280 nan 0.000 0.520 18 H N 1.277 120.418 119.070 0.118 0.000 2.319 18 H HA -0.138 4.412 4.556 -0.010 0.000 0.299 18 H C 2.242 177.580 175.328 0.017 0.000 1.092 18 H CA 1.769 57.852 56.048 0.058 0.000 1.302 18 H CB -0.117 29.674 29.762 0.048 0.000 1.373 18 H HN 0.313 nan 8.280 nan 0.000 0.497 19 I N 0.927 121.583 120.570 0.143 0.000 2.208 19 I HA -0.318 3.845 4.170 -0.013 0.000 0.245 19 I C 2.605 178.652 176.117 -0.117 0.000 1.097 19 I CA 1.439 62.751 61.300 0.019 0.000 1.363 19 I CB -0.318 37.718 38.000 0.059 0.000 1.051 19 I HN 0.347 nan 8.210 nan 0.000 0.413 20 Q N 0.248 120.016 119.800 -0.053 0.000 2.364 20 Q HA -0.226 4.107 4.340 -0.013 0.000 0.209 20 Q C 2.024 177.957 176.000 -0.112 0.000 0.977 20 Q CA 1.018 56.773 55.803 -0.081 0.000 0.885 20 Q CB -0.107 28.638 28.738 0.013 0.000 0.941 20 Q HN 0.406 nan 8.270 nan 0.000 0.464 21 K N 0.137 120.457 120.400 -0.133 0.000 2.418 21 K HA -0.052 4.260 4.320 -0.013 0.000 0.195 21 K C 0.881 177.377 176.600 -0.174 0.000 1.035 21 K CA 0.330 56.522 56.287 -0.158 0.000 1.003 21 K CB 0.409 32.785 32.500 -0.206 0.000 0.793 21 K HN 0.083 nan 8.250 nan 0.000 0.494 22 L N -0.228 120.879 121.223 -0.193 0.000 2.590 22 L HA 0.181 4.513 4.340 -0.013 0.000 0.227 22 L C 0.620 177.380 176.870 -0.183 0.000 1.099 22 L CA 0.490 55.228 54.840 -0.170 0.000 0.872 22 L CB 1.147 43.118 42.059 -0.145 0.000 1.088 22 L HN -0.022 nan 8.230 nan 0.000 0.479 23 T N -2.501 111.911 114.554 -0.237 0.000 2.853 23 T HA 0.339 4.681 4.350 -0.013 0.000 0.311 23 T C 0.458 175.036 174.700 -0.203 0.000 1.307 23 T CA 0.173 62.119 62.100 -0.256 0.000 1.019 23 T CB 1.399 69.980 68.868 -0.479 0.000 1.264 23 T HN -0.021 nan 8.240 nan 0.000 0.497 24 S N 2.208 117.828 115.700 -0.133 0.000 2.539 24 S HA 0.316 4.779 4.470 -0.013 0.000 0.221 24 S C 0.688 175.259 174.600 -0.049 0.000 0.987 24 S CA -0.400 57.752 58.200 -0.080 0.000 0.929 24 S CB -0.070 63.100 63.200 -0.049 0.000 0.832 24 S HN 0.642 nan 8.310 nan 0.000 0.492 25 I N 3.504 124.043 120.570 -0.052 0.000 2.587 25 I HA 0.149 4.311 4.170 -0.013 0.000 0.284 25 I C -0.153 176.013 176.117 0.082 0.000 1.134 25 I CA -0.180 61.146 61.300 0.044 0.000 1.410 25 I CB 0.431 38.520 38.000 0.149 0.000 1.392 25 I HN 0.046 nan 8.210 nan 0.000 0.545 26 V N 9.592 129.557 119.914 0.085 0.000 2.334 26 V HA 0.215 4.328 4.120 -0.013 0.000 0.267 26 V C -2.009 174.160 176.094 0.124 0.000 1.040 26 V CA -1.548 60.813 62.300 0.102 0.000 0.866 26 V CB 0.779 32.639 31.823 0.061 0.000 1.019 26 V HN 0.611 nan 8.190 nan 0.000 0.468 27 P HA 0.218 nan 4.420 nan 0.000 0.276 27 P C 0.414 177.756 177.300 0.071 0.000 1.230 27 P CA -0.278 62.896 63.100 0.123 0.000 0.776 27 P CB 0.886 32.658 31.700 0.120 0.000 0.888 28 E N 2.549 122.775 120.200 0.043 0.000 2.434 28 E HA 0.149 4.491 4.350 -0.013 0.000 0.207 28 E C -0.065 176.541 176.600 0.010 0.000 0.929 28 E CA 0.086 56.501 56.400 0.025 0.000 1.001 28 E CB 0.216 29.927 29.700 0.018 0.000 1.016 28 E HN 0.334 nan 8.360 nan 0.000 0.502 29 I N 1.659 122.231 120.570 0.004 0.000 2.436 29 I HA 0.446 4.609 4.170 -0.013 0.000 0.289 29 I C -0.071 176.040 176.117 -0.011 0.000 1.010 29 I CA -1.134 60.162 61.300 -0.007 0.000 1.098 29 I CB 2.138 40.129 38.000 -0.015 0.000 1.266 29 I HN 0.058 nan 8.210 nan 0.000 0.434 30 G N 6.911 115.707 108.800 -0.006 0.000 2.343 30 G HA2 0.766 4.718 3.960 -0.013 0.000 0.319 30 G HA3 0.766 4.718 3.960 -0.013 0.000 0.319 30 G C -0.769 174.141 174.900 0.018 0.000 1.126 30 G CA -0.406 44.687 45.100 -0.012 0.000 0.889 30 G HN 0.497 nan 8.290 nan 0.000 0.457 31 I N 2.435 123.015 120.570 0.018 0.000 2.418 31 I HA 0.311 4.473 4.170 -0.013 0.000 0.287 31 I C -0.461 175.687 176.117 0.052 0.000 1.008 31 I CA -0.581 60.761 61.300 0.070 0.000 1.104 31 I CB 2.228 40.283 38.000 0.092 0.000 1.264 31 I HN 0.233 nan 8.210 nan 0.000 0.438 32 I N 5.639 126.252 120.570 0.071 0.000 2.306 32 I HA 0.252 4.414 4.170 -0.013 0.000 0.288 32 I C -0.257 175.885 176.117 0.041 0.000 1.036 32 I CA -0.239 61.092 61.300 0.052 0.000 1.221 32 I CB 1.016 39.043 38.000 0.046 0.000 1.385 32 I HN 0.552 nan 8.210 nan 0.000 0.472 33 C N 4.947 124.254 119.300 0.012 0.000 2.350 33 C HA 0.639 5.092 4.460 -0.013 0.000 0.348 33 C C 1.400 176.384 174.990 -0.009 0.000 1.260 33 C CA -0.055 58.945 59.018 -0.030 0.000 1.966 33 C CB 0.624 28.321 27.740 -0.072 0.000 2.380 33 C HN 1.017 nan 8.230 nan 0.000 0.535 34 G N 1.394 110.189 108.800 -0.009 0.000 2.478 34 G HA2 0.301 4.254 3.960 -0.013 0.000 0.211 34 G HA3 0.301 4.254 3.960 -0.013 0.000 0.211 34 G C 0.044 174.971 174.900 0.046 0.000 1.726 34 G CA 0.268 45.393 45.100 0.042 0.000 0.725 34 G HN 0.701 nan 8.290 nan 0.000 0.654 35 S N 0.032 115.759 115.700 0.045 0.000 2.456 35 S HA 0.702 5.165 4.470 -0.013 0.000 0.316 35 S C -0.109 174.504 174.600 0.022 0.000 1.089 35 S CA 0.263 58.488 58.200 0.042 0.000 1.101 35 S CB 0.895 64.136 63.200 0.070 0.000 0.995 35 S HN 1.145 nan 8.310 nan 0.000 0.468 41 A N 1.614 124.422 122.820 -0.021 0.000 1.997 41 A HA -0.377 3.936 4.320 -0.013 0.000 0.226 41 A C 1.635 179.216 177.584 -0.005 0.000 1.327 41 A CA 2.922 54.950 52.037 -0.015 0.000 0.693 41 A CB -1.377 17.608 19.000 -0.024 0.000 0.832 41 A HN 0.826 nan 8.150 nan 0.000 0.497 42 D N -0.627 119.770 120.400 -0.005 0.000 2.156 42 D HA -0.188 4.444 4.640 -0.013 0.000 0.190 42 D C 2.005 178.311 176.300 0.009 0.000 0.998 42 D CA 1.576 55.577 54.000 0.002 0.000 0.842 42 D CB -1.471 39.329 40.800 0.001 0.000 0.974 42 D HN 0.511 nan 8.370 nan 0.000 0.447 43 G N 0.962 109.769 108.800 0.011 0.000 2.845 43 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.224 43 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.224 43 G C 0.875 175.788 174.900 0.022 0.000 1.073 43 G CA 0.670 45.781 45.100 0.019 0.000 0.713 43 G HN 0.290 nan 8.290 nan 0.000 0.625 44 V N 0.822 120.748 119.914 0.020 0.000 2.540 44 V HA 0.111 4.223 4.120 -0.013 0.000 0.297 44 V C 0.549 176.659 176.094 0.027 0.000 1.024 44 V CA 0.413 62.727 62.300 0.024 0.000 1.105 44 V CB 0.855 32.690 31.823 0.021 0.000 0.938 44 V HN 0.286 nan 8.190 nan 0.000 0.482 45 K N 3.229 123.646 120.400 0.029 0.000 2.123 45 K HA 0.391 4.704 4.320 -0.013 0.000 0.259 45 K C -0.063 176.557 176.600 0.034 0.000 0.960 45 K CA -0.725 55.579 56.287 0.028 0.000 0.872 45 K CB 0.860 33.375 32.500 0.025 0.000 1.079 45 K HN 0.677 nan 8.250 nan 0.000 0.440 46 D N 1.393 121.811 120.400 0.030 0.000 2.772 46 D HA -0.168 4.464 4.640 -0.013 0.000 0.233 46 D C -0.612 175.715 176.300 0.044 0.000 1.143 46 D CA 1.097 55.116 54.000 0.032 0.000 0.700 46 D CB -0.967 39.851 40.800 0.031 0.000 1.076 46 D HN 0.594 nan 8.370 nan 0.000 0.430 47 K N 0.297 120.724 120.400 0.045 0.000 2.205 47 K HA 0.547 4.859 4.320 -0.013 0.000 0.279 47 K C 0.172 176.810 176.600 0.064 0.000 1.027 47 K CA -0.756 55.569 56.287 0.063 0.000 0.932 47 K CB 1.946 34.477 32.500 0.051 0.000 1.032 47 K HN 0.324 nan 8.250 nan 0.000 0.466 48 I N 1.485 122.113 120.570 0.097 0.000 2.433 48 I HA 0.251 4.414 4.170 -0.013 0.000 0.292 48 I C -1.228 174.963 176.117 0.124 0.000 1.001 48 I CA -0.378 60.972 61.300 0.084 0.000 1.119 48 I CB 2.156 40.186 38.000 0.050 0.000 1.289 48 I HN 0.695 nan 8.210 nan 0.000 0.438 49 T N 8.405 123.007 114.554 0.080 0.000 2.749 49 T HA 0.535 4.877 4.350 -0.013 0.000 0.287 49 T C -0.150 174.592 174.700 0.070 0.000 0.970 49 T CA -0.222 61.923 62.100 0.075 0.000 0.980 49 T CB 0.591 69.479 68.868 0.032 0.000 0.924 49 T HN 0.361 nan 8.240 nan 0.000 0.456 50 I N 5.910 126.542 120.570 0.103 0.000 2.355 50 I HA 0.328 4.491 4.170 -0.013 0.000 0.288 50 I C -2.443 173.703 176.117 0.049 0.000 0.999 50 I CA -2.800 58.549 61.300 0.080 0.000 1.163 50 I CB 1.953 40.020 38.000 0.113 0.000 1.316 50 I HN 0.277 nan 8.210 nan 0.000 0.454 51 P HA 0.097 nan 4.420 nan 0.000 0.276 51 P C 0.123 177.473 177.300 0.084 0.000 1.230 51 P CA -0.221 62.872 63.100 -0.011 0.000 0.776 51 P CB 0.379 32.079 31.700 0.000 0.000 0.888 52 Y N 1.251 121.529 120.300 -0.036 0.000 2.193 52 Y HA -0.215 4.326 4.550 -0.015 0.000 0.285 52 Y C 2.434 178.356 175.900 0.037 0.000 1.166 52 Y CA 1.979 60.060 58.100 -0.032 0.000 1.181 52 Y CB -2.356 36.206 38.460 0.171 0.000 0.976 52 Y HN 0.354 nan 8.280 nan 0.000 0.520 53 T N -2.156 112.516 114.554 0.198 0.000 2.977 53 T HA -0.146 4.197 4.350 -0.013 0.000 0.271 53 T C 1.419 176.169 174.700 0.082 0.000 1.105 53 T CA 1.147 63.323 62.100 0.126 0.000 1.116 53 T CB -0.186 68.731 68.868 0.082 0.000 0.878 53 T HN 0.307 nan 8.240 nan 0.000 0.509 54 K N 0.558 121.004 120.400 0.078 0.000 2.404 54 K HA 0.306 4.619 4.320 -0.013 0.000 0.194 54 K C 0.061 176.689 176.600 0.046 0.000 1.023 54 K CA 0.091 56.421 56.287 0.071 0.000 1.094 54 K CB 0.244 32.795 32.500 0.085 0.000 0.841 54 K HN 0.487 nan 8.250 nan 0.000 0.523 55 I N 2.966 123.540 120.570 0.007 0.000 2.330 55 I HA 0.196 4.359 4.170 -0.013 0.000 0.286 55 I C -2.513 173.541 176.117 -0.106 0.000 1.025 55 I CA -2.601 58.646 61.300 -0.088 0.000 1.197 55 I CB 1.005 38.970 38.000 -0.057 0.000 1.358 55 I HN -0.314 nan 8.210 nan 0.000 0.467 56 P HA 0.025 nan 4.420 nan 0.000 0.260 56 P C 0.047 177.307 177.300 -0.067 0.000 1.185 56 P CA 0.652 63.646 63.100 -0.177 0.000 0.763 56 P CB 0.171 31.712 31.700 -0.264 0.000 0.776 57 N N -0.636 118.051 118.700 -0.022 0.000 2.936 57 N HA -0.246 4.486 4.740 -0.013 0.000 0.236 57 N C -0.133 175.358 175.510 -0.032 0.000 0.930 57 N CA 0.040 53.074 53.050 -0.028 0.000 0.966 57 N CB -1.539 36.921 38.487 -0.044 0.000 1.090 57 N HN 0.352 nan 8.380 nan 0.000 0.592 58 F N 2.447 122.320 119.950 -0.128 0.000 2.529 58 F HA 0.249 4.770 4.527 -0.010 0.000 0.365 58 F C -1.698 173.990 175.800 -0.185 0.000 1.102 58 F CA -1.616 56.276 58.000 -0.181 0.000 1.271 58 F CB 0.569 39.475 39.000 -0.157 0.000 1.120 58 F HN -0.140 nan 8.300 nan 0.000 0.579 59 P HA -0.012 nan 4.420 nan 0.000 0.267 59 P C -1.264 176.114 177.300 0.129 0.000 1.200 59 P CA 0.043 62.859 63.100 -0.473 0.000 0.772 59 P CB 0.440 31.301 31.700 -1.399 0.000 0.855 60 Q N 0.751 120.719 119.800 0.281 0.000 2.235 60 Q HA 0.402 4.734 4.340 -0.013 0.000 0.256 60 Q C 0.296 176.570 176.000 0.457 0.000 0.951 60 Q CA -0.179 55.866 55.803 0.404 0.000 0.890 60 Q CB 1.748 30.642 28.738 0.260 0.000 1.279 60 Q HN 0.348 nan 8.270 nan 0.000 0.444 61 T N -0.544 114.199 114.554 0.315 0.000 2.892 61 T HA 0.265 4.607 4.350 -0.013 0.000 0.280 61 T C 0.324 175.109 174.700 0.142 0.000 1.004 61 T CA -0.393 61.766 62.100 0.099 0.000 0.950 61 T CB 0.586 69.421 68.868 -0.054 0.000 1.309 61 T HN 0.421 nan 8.240 nan 0.000 0.592 62 S N 1.369 117.123 115.700 0.089 0.000 2.849 62 S HA 0.280 4.742 4.470 -0.013 0.000 0.244 62 S C 1.314 175.959 174.600 0.075 0.000 1.297 62 S CA -0.286 57.974 58.200 0.100 0.000 1.241 62 S CB -1.200 62.062 63.200 0.104 0.000 0.958 62 S HN 0.599 nan 8.310 nan 0.000 0.489 63 V N 0.570 120.527 119.914 0.072 0.000 0.682 63 V HA -0.455 3.657 4.120 -0.013 0.000 0.092 63 V C 1.892 178.026 176.094 0.066 0.000 0.911 63 V CA 2.230 64.564 62.300 0.057 0.000 3.124 63 V CB -2.097 29.756 31.823 0.051 0.000 0.267 63 V HN 0.761 nan 8.190 nan 0.000 0.218 64 V N -0.323 119.626 119.914 0.059 0.000 0.579 64 V HA -0.441 3.672 4.120 -0.013 0.000 0.092 64 V C 1.370 177.493 176.094 0.049 0.000 1.890 64 V CA 4.009 66.347 62.300 0.062 0.000 3.424 64 V CB -1.503 30.370 31.823 0.083 0.000 0.714 64 V HN 2.748 nan 8.190 nan 0.000 0.740 65 G N -1.313 107.522 108.800 0.059 0.000 3.584 65 G HA2 0.436 4.388 3.960 -0.013 0.000 0.201 65 G HA3 0.436 4.388 3.960 -0.013 0.000 0.201 65 G C -0.211 174.522 174.900 -0.277 0.000 1.176 65 G CA 0.432 45.477 45.100 -0.092 0.000 0.902 65 G HN 0.968 nan 8.290 nan 0.000 0.678 66 H N 0.630 119.697 119.070 -0.004 0.000 2.658 66 H HA 0.642 5.189 4.556 -0.013 0.000 0.337 66 H C -0.166 175.140 175.328 -0.038 0.000 1.009 66 H CA -0.327 55.708 56.048 -0.022 0.000 1.231 66 H CB 1.905 31.649 29.762 -0.029 0.000 1.508 66 H HN 0.123 nan 8.280 nan 0.000 0.517 67 S N 2.592 118.312 115.700 0.033 0.000 2.617 67 S HA 0.486 4.948 4.470 -0.013 0.000 0.269 67 S C 0.899 175.403 174.600 -0.161 0.000 1.292 67 S CA -0.344 57.839 58.200 -0.029 0.000 1.010 67 S CB 0.567 63.757 63.200 -0.017 0.000 0.944 67 S HN 0.792 nan 8.310 nan 0.000 0.536 68 G N 2.309 110.894 108.800 -0.357 0.000 2.634 68 G HA2 0.337 4.289 3.960 -0.013 0.000 0.255 68 G HA3 0.337 4.289 3.960 -0.013 0.000 0.255 68 G C -0.591 173.640 174.900 -1.114 0.000 1.205 68 G CA -0.550 44.041 45.100 -0.847 0.000 0.884 68 G HN 0.818 nan 8.290 nan 0.000 0.549 69 N N -0.957 117.199 118.700 -0.907 0.000 2.284 69 N HA 0.364 5.097 4.740 -0.013 0.000 0.289 69 N C -1.687 173.741 175.510 -0.137 0.000 1.179 69 N CA -0.636 52.142 53.050 -0.454 0.000 0.774 69 N CB 2.537 40.910 38.487 -0.190 0.000 1.548 69 N HN 0.199 nan 8.380 nan 0.000 0.473 70 L N 1.700 122.967 121.223 0.074 0.000 2.296 70 L HA 0.572 4.904 4.340 -0.013 0.000 0.286 70 L C -0.688 176.221 176.870 0.065 0.000 1.023 70 L CA -0.364 54.539 54.840 0.105 0.000 0.812 70 L CB 0.828 42.984 42.059 0.162 0.000 1.223 70 L HN 0.463 nan 8.230 nan 0.000 0.421 71 I N 4.883 125.406 120.570 -0.078 0.000 2.382 71 I HA 0.350 4.513 4.170 -0.013 0.000 0.286 71 I C -0.838 175.202 176.117 -0.128 0.000 1.002 71 I CA -0.310 60.983 61.300 -0.011 0.000 1.135 71 I CB 0.958 38.947 38.000 -0.017 0.000 1.288 71 I HN 0.319 nan 8.210 nan 0.000 0.448 72 F N 3.737 123.697 119.950 0.015 0.000 2.440 72 F HA 0.900 5.419 4.527 -0.013 0.000 0.328 72 F C 0.973 176.782 175.800 0.015 0.000 1.070 72 F CA -0.322 57.689 58.000 0.018 0.000 1.011 72 F CB 1.840 40.849 39.000 0.014 0.000 1.226 72 F HN 0.558 nan 8.300 nan 0.000 0.491 73 G N 0.104 109.017 108.800 0.188 0.000 2.350 73 G HA2 0.416 4.369 3.960 -0.013 0.000 0.276 73 G HA3 0.416 4.369 3.960 -0.013 0.000 0.276 73 G C -1.309 173.636 174.900 0.074 0.000 1.313 73 G CA -0.367 44.798 45.100 0.109 0.000 0.903 73 G HN 0.856 nan 8.290 nan 0.000 0.490 74 T N -2.385 112.200 114.554 0.052 0.000 2.924 74 T HA 0.809 5.151 4.350 -0.013 0.000 0.291 74 T C -1.303 173.417 174.700 0.032 0.000 1.045 74 T CA -0.786 61.338 62.100 0.039 0.000 1.015 74 T CB 2.168 71.057 68.868 0.035 0.000 1.103 74 T HN 1.657 nan 8.240 nan 0.000 0.496 75 L N 1.616 122.856 121.223 0.028 0.000 2.639 75 L HA 0.523 4.856 4.340 -0.013 0.000 0.264 75 L C 0.212 177.097 176.870 0.024 0.000 0.948 75 L CA 0.362 55.220 54.840 0.029 0.000 0.912 75 L CB 1.668 43.746 42.059 0.032 0.000 1.294 75 L HN 1.036 nan 8.230 nan 0.000 0.412 76 S N 3.141 118.857 115.700 0.026 0.000 3.581 76 S HA -0.126 4.337 4.470 -0.013 0.000 0.354 76 S C 1.214 175.822 174.600 0.014 0.000 1.059 76 S CA 1.689 59.902 58.200 0.021 0.000 1.060 76 S CB -1.704 61.506 63.200 0.018 0.000 0.908 76 S HN 2.096 nan 8.310 nan 0.000 0.475 77 G N -0.312 108.498 108.800 0.017 0.000 2.168 77 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.263 77 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.263 77 G C -0.047 174.861 174.900 0.013 0.000 0.977 77 G CA 0.530 45.639 45.100 0.014 0.000 0.659 77 G HN 0.608 nan 8.290 nan 0.000 0.533 78 R N 0.036 120.544 120.500 0.013 0.000 2.664 78 R HA 0.496 4.828 4.340 -0.013 0.000 0.286 78 R C 0.131 176.444 176.300 0.022 0.000 0.967 78 R CA -0.864 55.243 56.100 0.012 0.000 0.933 78 R CB 0.990 31.290 30.300 0.000 0.000 1.146 78 R HN 0.250 nan 8.270 nan 0.000 0.468 79 K N 1.686 122.102 120.400 0.028 0.000 2.316 79 K HA 0.234 4.546 4.320 -0.013 0.000 0.289 79 K C 0.211 176.834 176.600 0.038 0.000 1.070 79 K CA -0.277 56.037 56.287 0.046 0.000 0.928 79 K CB 0.831 33.367 32.500 0.060 0.000 1.039 79 K HN 0.431 nan 8.250 nan 0.000 0.480 80 V N 0.042 119.974 119.914 0.030 0.000 3.074 80 V HA 0.693 4.805 4.120 -0.013 0.000 0.314 80 V C -0.922 175.125 176.094 -0.079 0.000 1.117 80 V CA -0.981 61.313 62.300 -0.010 0.000 1.014 80 V CB 1.948 33.766 31.823 -0.009 0.000 1.057 80 V HN 0.405 nan 8.190 nan 0.000 0.438 81 V N 2.442 122.249 119.914 -0.177 0.000 2.588 81 V HA 0.786 4.898 4.120 -0.013 0.000 0.304 81 V C -0.880 175.058 176.094 -0.259 0.000 1.042 81 V CA -0.284 61.748 62.300 -0.447 0.000 0.877 81 V CB 2.007 33.410 31.823 -0.699 0.000 0.996 81 V HN 0.953 nan 8.190 nan 0.000 0.425 82 V N 7.655 127.422 119.914 -0.244 0.000 2.448 82 V HA 0.491 4.603 4.120 -0.013 0.000 0.295 82 V C 0.144 176.201 176.094 -0.062 0.000 1.025 82 V CA -0.501 61.737 62.300 -0.103 0.000 0.859 82 V CB 1.729 33.515 31.823 -0.061 0.000 0.988 82 V HN 0.910 nan 8.190 nan 0.000 0.431 83 M N 4.236 123.842 119.600 0.010 0.000 2.084 83 M HA 0.355 4.827 4.480 -0.013 0.000 0.351 83 M C -0.150 176.199 176.300 0.082 0.000 1.240 83 M CA -0.009 55.357 55.300 0.111 0.000 1.083 83 M CB 0.925 33.617 32.600 0.154 0.000 1.593 83 M HN 0.707 nan 8.290 nan 0.000 0.463 84 Q N 3.257 123.092 119.800 0.059 0.000 2.431 84 Q HA 0.520 4.853 4.340 -0.013 0.000 0.249 84 Q C -0.561 175.397 176.000 -0.069 0.000 1.025 84 Q CA -0.262 55.522 55.803 -0.032 0.000 0.835 84 Q CB 1.086 29.771 28.738 -0.088 0.000 1.207 84 Q HN 0.953 nan 8.270 nan 0.000 0.490 85 G N 3.567 112.345 108.800 -0.037 0.000 3.353 85 G HA2 -0.123 3.830 3.960 -0.013 0.000 0.682 85 G HA3 -0.123 3.830 3.960 -0.013 0.000 0.682 85 G C -0.988 173.832 174.900 -0.134 0.000 1.192 85 G CA -0.894 44.150 45.100 -0.093 0.000 1.111 85 G HN 0.601 nan 8.290 nan 0.000 0.493 86 R N 0.311 120.636 120.500 -0.291 0.000 2.700 86 R HA 0.811 5.144 4.340 -0.013 0.000 0.253 86 R C -0.608 175.222 176.300 -0.783 0.000 1.091 86 R CA -0.787 55.072 56.100 -0.401 0.000 1.104 86 R CB 1.036 31.108 30.300 -0.380 0.000 1.202 86 R HN 0.305 nan 8.270 nan 0.000 0.532 87 F N 0.455 120.140 119.950 -0.440 0.000 2.403 87 F HA 0.328 4.842 4.527 -0.021 0.000 0.355 87 F C -0.009 175.610 175.800 -0.303 0.000 1.119 87 F CA -0.679 57.046 58.000 -0.458 0.000 1.007 87 F CB 1.249 39.834 39.000 -0.692 0.000 1.194 87 F HN 0.334 nan 8.300 nan 0.000 0.443 88 H N 3.311 122.429 119.070 0.080 0.000 2.458 88 H HA 0.267 4.814 4.556 -0.016 0.000 0.330 88 H C 0.951 176.130 175.328 -0.249 0.000 1.111 88 H CA -0.957 54.943 56.048 -0.247 0.000 1.245 88 H CB 1.485 30.762 29.762 -0.809 0.000 1.456 88 H HN 0.538 nan 8.280 nan 0.000 0.488 89 M N 1.763 121.347 119.600 -0.026 0.000 2.149 89 M HA -0.172 4.300 4.480 -0.013 0.000 0.261 89 M C 1.831 178.111 176.300 -0.034 0.000 1.064 89 M CA 1.507 56.819 55.300 0.020 0.000 1.102 89 M CB -0.931 31.720 32.600 0.084 0.000 1.369 89 M HN 0.779 nan 8.290 nan 0.000 0.408 90 Y N 0.490 120.847 120.300 0.095 0.000 2.465 90 Y HA -0.053 4.487 4.550 -0.016 0.000 0.289 90 Y C 1.702 177.598 175.900 -0.006 0.000 1.150 90 Y CA 0.677 58.793 58.100 0.026 0.000 1.293 90 Y CB -1.325 37.131 38.460 -0.006 0.000 0.977 90 Y HN 0.197 nan 8.280 nan 0.000 0.556 91 E N 0.590 120.665 120.200 -0.208 0.000 2.427 91 E HA 0.082 4.424 4.350 -0.013 0.000 0.196 91 E C 1.789 178.204 176.600 -0.308 0.000 1.028 91 E CA 0.898 57.174 56.400 -0.207 0.000 0.864 91 E CB -0.195 29.274 29.700 -0.385 0.000 0.813 91 E HN 0.731 nan 8.360 nan 0.000 0.514 92 G N 0.574 109.246 108.800 -0.212 0.000 2.163 92 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.213 92 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.213 92 G C -0.179 174.644 174.900 -0.128 0.000 0.991 92 G CA -0.210 44.797 45.100 -0.155 0.000 0.653 92 G HN 0.129 nan 8.290 nan 0.000 0.518 93 Y N 2.263 122.559 120.300 -0.008 0.000 2.397 93 Y HA 0.469 5.025 4.550 0.009 0.000 0.335 93 Y C 1.504 177.377 175.900 -0.045 0.000 1.213 93 Y CA -0.085 58.005 58.100 -0.017 0.000 1.391 93 Y CB 0.810 39.275 38.460 0.008 0.000 1.293 93 Y HN 0.401 nan 8.280 nan 0.000 0.557 94 S N 1.238 117.002 115.700 0.107 0.000 2.614 94 S HA 0.102 4.564 4.470 -0.013 0.000 0.265 94 S C 0.959 175.542 174.600 -0.028 0.000 1.303 94 S CA -0.746 57.463 58.200 0.015 0.000 1.000 94 S CB 0.706 63.894 63.200 -0.020 0.000 0.935 94 S HN 0.697 nan 8.310 nan 0.000 0.551 95 N N 1.581 120.257 118.700 -0.040 0.000 2.094 95 N HA -0.142 4.590 4.740 -0.013 0.000 0.191 95 N C 1.153 176.588 175.510 -0.125 0.000 1.023 95 N CA 1.675 54.686 53.050 -0.066 0.000 0.857 95 N CB -0.693 37.761 38.487 -0.055 0.000 1.013 95 N HN 0.678 nan 8.380 nan 0.000 0.426 96 D N -0.089 120.232 120.400 -0.132 0.000 2.117 96 D HA -0.064 4.568 4.640 -0.013 0.000 0.198 96 D C 1.595 177.737 176.300 -0.265 0.000 0.982 96 D CA 1.032 54.924 54.000 -0.180 0.000 0.828 96 D CB -0.228 40.486 40.800 -0.144 0.000 0.967 96 D HN 0.239 nan 8.370 nan 0.000 0.464 97 T N 0.740 115.132 114.554 -0.269 0.000 2.708 97 T HA -0.096 4.246 4.350 -0.013 0.000 0.266 97 T C 2.247 176.580 174.700 -0.612 0.000 1.037 97 T CA 0.738 62.568 62.100 -0.450 0.000 1.146 97 T CB -0.212 68.436 68.868 -0.368 0.000 0.865 97 T HN -0.032 nan 8.240 nan 0.000 0.435 98 V N 1.503 121.177 119.914 -0.401 0.000 2.515 98 V HA -0.104 4.008 4.120 -0.013 0.000 0.250 98 V C 2.777 178.673 176.094 -0.330 0.000 1.058 98 V CA 1.562 63.654 62.300 -0.346 0.000 1.064 98 V CB -1.056 30.678 31.823 -0.147 0.000 0.675 98 V HN 0.512 nan 8.190 nan 0.000 0.461 99 A N -0.343 122.296 122.820 -0.303 0.000 1.968 99 A HA -0.091 4.221 4.320 -0.013 0.000 0.217 99 A C 2.184 179.554 177.584 -0.357 0.000 1.169 99 A CA 1.538 53.401 52.037 -0.291 0.000 0.638 99 A CB -0.426 18.416 19.000 -0.263 0.000 0.812 99 A HN 0.489 nan 8.150 nan 0.000 0.446 100 L N 0.176 121.145 121.223 -0.423 0.000 2.012 100 L HA -0.097 4.236 4.340 -0.013 0.000 0.210 100 L C -0.775 175.852 176.870 -0.405 0.000 1.073 100 L CA 2.039 56.620 54.840 -0.432 0.000 0.748 100 L CB -0.797 40.979 42.059 -0.472 0.000 0.891 100 L HN 0.195 nan 8.230 nan 0.000 0.431 101 P HA -0.178 nan 4.420 nan 0.000 0.216 101 P C 1.748 178.970 177.300 -0.130 0.000 1.150 101 P CA 1.367 64.284 63.100 -0.305 0.000 0.837 101 P CB -0.098 31.402 31.700 -0.334 0.000 0.786 102 I N -0.813 119.651 120.570 -0.176 0.000 2.286 102 I HA -0.119 4.044 4.170 -0.013 0.000 0.245 102 I C 2.256 178.297 176.117 -0.127 0.000 1.104 102 I CA 1.406 62.634 61.300 -0.120 0.000 1.397 102 I CB -1.280 36.642 38.000 -0.129 0.000 1.072 102 I HN -0.005 nan 8.210 nan 0.000 0.417 103 R N 0.202 120.556 120.500 -0.243 0.000 2.115 103 R HA -0.066 4.266 4.340 -0.013 0.000 0.230 103 R C 2.355 178.609 176.300 -0.077 0.000 1.111 103 R CA 0.778 56.687 56.100 -0.319 0.000 0.976 103 R CB -0.248 29.529 30.300 -0.872 0.000 0.870 103 R HN 0.176 nan 8.270 nan 0.000 0.445 104 V N 1.198 121.078 119.914 -0.057 0.000 2.407 104 V HA -0.263 3.850 4.120 -0.013 0.000 0.248 104 V C 2.249 178.398 176.094 0.091 0.000 1.055 104 V CA 1.696 64.028 62.300 0.053 0.000 1.049 104 V CB -0.321 31.567 31.823 0.108 0.000 0.662 104 V HN 0.338 nan 8.190 nan 0.000 0.455 105 M N -0.396 119.243 119.600 0.064 0.000 2.117 105 M HA -0.206 4.267 4.480 -0.013 0.000 0.262 105 M C 2.306 178.653 176.300 0.079 0.000 1.065 105 M CA 1.945 57.288 55.300 0.072 0.000 1.114 105 M CB -0.452 32.169 32.600 0.035 0.000 1.361 105 M HN 0.200 nan 8.290 nan 0.000 0.408 106 K N 1.323 121.770 120.400 0.079 0.000 2.032 106 K HA -0.112 4.201 4.320 -0.013 0.000 0.209 106 K C 1.547 178.216 176.600 0.116 0.000 1.048 106 K CA 1.645 57.995 56.287 0.105 0.000 0.927 106 K CB -0.550 32.047 32.500 0.162 0.000 0.712 106 K HN 0.317 nan 8.250 nan 0.000 0.441 107 L N 0.331 121.639 121.223 0.142 0.000 2.201 107 L HA -0.070 4.262 4.340 -0.013 0.000 0.212 107 L C 2.089 179.020 176.870 0.102 0.000 1.105 107 L CA 0.734 55.643 54.840 0.114 0.000 0.775 107 L CB -0.305 41.822 42.059 0.113 0.000 0.913 107 L HN 0.207 nan 8.230 nan 0.000 0.440 108 L N -0.709 120.583 121.223 0.116 0.000 2.478 108 L HA 0.051 4.383 4.340 -0.013 0.000 0.223 108 L C 1.529 178.467 176.870 0.112 0.000 1.140 108 L CA 0.861 55.780 54.840 0.132 0.000 0.842 108 L CB -0.203 41.972 42.059 0.193 0.000 0.953 108 L HN 0.497 nan 8.230 nan 0.000 0.452 109 G N -0.987 107.866 108.800 0.089 0.000 2.260 109 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.179 109 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.179 109 G C 0.204 175.137 174.900 0.054 0.000 1.002 109 G CA -0.282 44.858 45.100 0.067 0.000 0.677 109 G HN -0.020 nan 8.290 nan 0.000 0.486 110 V N 2.132 122.080 119.914 0.056 0.000 2.617 110 V HA 0.210 4.323 4.120 -0.013 0.000 0.304 110 V C 1.339 177.447 176.094 0.024 0.000 1.040 110 V CA 0.935 63.257 62.300 0.036 0.000 1.149 110 V CB 1.336 33.177 31.823 0.030 0.000 0.914 110 V HN 0.301 nan 8.190 nan 0.000 0.487 111 K N 4.244 124.651 120.400 0.012 0.000 2.399 111 K HA 0.432 4.744 4.320 -0.013 0.000 0.196 111 K C 0.061 176.658 176.600 -0.005 0.000 1.117 111 K CA 0.514 56.803 56.287 0.004 0.000 0.965 111 K CB 1.002 33.501 32.500 -0.001 0.000 0.983 111 K HN 0.508 nan 8.250 nan 0.000 0.531 112 I N 1.946 122.511 120.570 -0.008 0.000 2.499 112 I HA 0.224 4.387 4.170 -0.013 0.000 0.288 112 I C -1.307 174.808 176.117 -0.003 0.000 1.048 112 I CA -1.213 60.080 61.300 -0.013 0.000 1.062 112 I CB 2.367 40.348 38.000 -0.032 0.000 1.238 112 I HN -0.169 nan 8.210 nan 0.000 0.426 113 L N 7.591 128.817 121.223 0.005 0.000 2.296 113 L HA 0.603 4.935 4.340 -0.013 0.000 0.286 113 L C -0.881 176.018 176.870 0.049 0.000 1.023 113 L CA 0.001 54.852 54.840 0.018 0.000 0.812 113 L CB 1.219 43.280 42.059 0.003 0.000 1.223 113 L HN 0.519 nan 8.230 nan 0.000 0.421 114 M N 6.267 125.912 119.600 0.075 0.000 2.243 114 M HA 0.578 5.050 4.480 -0.013 0.000 0.324 114 M C -1.146 175.277 176.300 0.205 0.000 1.031 114 M CA -0.772 54.612 55.300 0.140 0.000 0.949 114 M CB 2.066 34.716 32.600 0.083 0.000 1.615 114 M HN 0.458 nan 8.290 nan 0.000 0.430 115 V N 3.073 123.086 119.914 0.166 0.000 2.686 115 V HA 0.821 4.934 4.120 -0.013 0.000 0.306 115 V C -0.836 175.331 176.094 0.122 0.000 1.065 115 V CA -0.214 62.163 62.300 0.128 0.000 0.894 115 V CB 2.300 34.143 31.823 0.033 0.000 1.004 115 V HN 0.972 nan 8.190 nan 0.000 0.424 116 S N 4.610 120.367 115.700 0.096 0.000 2.607 116 S HA 0.889 5.351 4.470 -0.013 0.000 0.303 116 S C -0.702 173.917 174.600 0.031 0.000 1.086 116 S CA -0.492 57.734 58.200 0.043 0.000 0.995 116 S CB 1.938 65.087 63.200 -0.086 0.000 1.084 116 S HN 1.467 nan 8.310 nan 0.000 0.507 117 N N -0.180 118.554 118.700 0.056 0.000 2.934 117 N HA 0.691 5.423 4.740 -0.013 0.000 0.253 117 N C -1.380 174.207 175.510 0.128 0.000 1.466 117 N CA -0.866 52.239 53.050 0.092 0.000 0.858 117 N CB 1.067 39.610 38.487 0.094 0.000 1.459 117 N HN 0.923 nan 8.380 nan 0.000 0.532 118 A N -0.558 122.342 122.820 0.133 0.000 2.312 118 A HA 0.937 5.249 4.320 -0.013 0.000 0.328 118 A C -0.547 177.130 177.584 0.154 0.000 1.158 118 A CA -0.134 51.983 52.037 0.134 0.000 0.821 118 A CB 0.408 19.471 19.000 0.105 0.000 1.170 118 A HN 1.191 nan 8.150 nan 0.000 0.490 119 A N 0.759 123.662 122.820 0.139 0.000 2.606 119 A HA 0.782 5.095 4.320 -0.013 0.000 0.293 119 A C 0.052 177.677 177.584 0.069 0.000 1.082 119 A CA -0.061 52.045 52.037 0.115 0.000 0.685 119 A CB 1.026 20.120 19.000 0.158 0.000 1.284 119 A HN 1.915 nan 8.150 nan 0.000 0.408 120 G N -0.207 108.617 108.800 0.040 0.000 2.415 120 G HA2 0.522 4.475 3.960 -0.013 0.000 0.269 120 G HA3 0.522 4.475 3.960 -0.013 0.000 0.269 120 G C 0.323 175.219 174.900 -0.007 0.000 1.209 120 G CA 0.184 45.297 45.100 0.021 0.000 0.835 120 G HN 1.347 nan 8.290 nan 0.000 0.534 121 G N 0.857 109.647 108.800 -0.016 0.000 2.350 121 G HA2 0.416 4.369 3.960 -0.013 0.000 0.306 121 G HA3 0.416 4.369 3.960 -0.013 0.000 0.306 121 G C 0.806 175.685 174.900 -0.035 0.000 1.094 121 G CA -0.513 44.568 45.100 -0.031 0.000 0.953 121 G HN 0.509 nan 8.290 nan 0.000 0.420 122 L N 2.448 123.650 121.223 -0.035 0.000 2.130 122 L HA 0.096 4.428 4.340 -0.013 0.000 0.200 122 L C 1.629 178.482 176.870 -0.029 0.000 1.075 122 L CA -0.113 54.709 54.840 -0.030 0.000 0.768 122 L CB -0.277 41.764 42.059 -0.029 0.000 0.933 122 L HN 0.443 nan 8.230 nan 0.000 0.451 123 N N 1.469 120.150 118.700 -0.031 0.000 2.359 123 N HA -0.126 4.607 4.740 -0.013 0.000 0.261 123 N C 0.726 176.213 175.510 -0.038 0.000 1.267 123 N CA 0.327 53.359 53.050 -0.030 0.000 0.864 123 N CB 0.732 39.198 38.487 -0.035 0.000 1.063 123 N HN 0.077 nan 8.380 nan 0.000 0.474 124 R N 1.686 122.172 120.500 -0.025 0.000 2.316 124 R HA -0.041 4.291 4.340 -0.013 0.000 0.202 124 R C 1.440 177.724 176.300 -0.026 0.000 1.029 124 R CA 0.619 56.705 56.100 -0.024 0.000 1.018 124 R CB -0.471 29.820 30.300 -0.014 0.000 0.888 124 R HN 0.697 nan 8.270 nan 0.000 0.471 125 S N -0.748 114.934 115.700 -0.029 0.000 2.548 125 S HA 0.154 4.616 4.470 -0.013 0.000 0.215 125 S C 0.969 175.530 174.600 -0.065 0.000 0.976 125 S CA -0.338 57.850 58.200 -0.020 0.000 0.908 125 S CB 0.027 63.237 63.200 0.017 0.000 0.781 125 S HN 0.050 nan 8.310 nan 0.000 0.519 126 L N 1.894 123.043 121.223 -0.123 0.000 2.436 126 L HA 0.401 4.734 4.340 -0.013 0.000 0.265 126 L C 0.192 176.996 176.870 -0.110 0.000 1.168 126 L CA -0.160 54.560 54.840 -0.201 0.000 0.815 126 L CB 0.607 42.548 42.059 -0.196 0.000 1.109 126 L HN 0.169 nan 8.230 nan 0.000 0.462 127 K N 1.952 122.291 120.400 -0.102 0.000 2.385 127 K HA 0.453 4.765 4.320 -0.013 0.000 0.248 127 K C -1.131 175.428 176.600 -0.068 0.000 0.955 127 K CA -1.272 54.978 56.287 -0.061 0.000 0.816 127 K CB 2.080 34.561 32.500 -0.033 0.000 1.250 127 K HN 0.143 nan 8.250 nan 0.000 0.434 128 L N 1.743 122.931 121.223 -0.059 0.000 2.615 128 L HA -0.036 4.297 4.340 -0.013 0.000 0.284 128 L C 1.235 178.053 176.870 -0.087 0.000 1.237 128 L CA 2.321 57.124 54.840 -0.062 0.000 0.905 128 L CB -0.391 41.636 42.059 -0.052 0.000 1.149 128 L HN 1.020 nan 8.230 nan 0.000 0.499 129 G N 2.110 110.848 108.800 -0.103 0.000 2.179 129 G HA2 -0.256 3.697 3.960 -0.013 0.000 0.260 129 G HA3 -0.256 3.697 3.960 -0.013 0.000 0.260 129 G C 0.302 175.010 174.900 -0.320 0.000 0.977 129 G CA 0.181 45.172 45.100 -0.181 0.000 0.641 129 G HN 0.644 nan 8.290 nan 0.000 0.533 130 D N -0.168 120.112 120.400 -0.201 0.000 2.368 130 D HA 0.477 5.109 4.640 -0.013 0.000 0.240 130 D C 0.463 176.689 176.300 -0.123 0.000 1.169 130 D CA 0.308 54.211 54.000 -0.163 0.000 0.906 130 D CB 0.215 40.991 40.800 -0.040 0.000 1.187 130 D HN 0.203 nan 8.370 nan 0.000 0.435 131 F N 0.167 120.242 119.950 0.208 0.000 2.427 131 F HA 0.349 4.868 4.527 -0.013 0.000 0.346 131 F C 0.162 176.143 175.800 0.302 0.000 1.120 131 F CA -0.966 57.197 58.000 0.272 0.000 1.033 131 F CB 1.418 40.626 39.000 0.348 0.000 1.126 131 F HN -0.138 nan 8.300 nan 0.000 0.462 132 V N 5.697 125.872 119.914 0.435 0.000 2.284 132 V HA 0.258 4.371 4.120 -0.013 0.000 0.274 132 V C 0.235 176.475 176.094 0.243 0.000 1.023 132 V CA -0.761 61.724 62.300 0.308 0.000 0.808 132 V CB 0.920 32.853 31.823 0.184 0.000 1.035 132 V HN 0.582 nan 8.190 nan 0.000 0.445 133 I N 5.216 125.946 120.570 0.268 0.000 2.741 133 I HA -0.033 4.130 4.170 -0.013 0.000 0.288 133 I C 0.033 176.140 176.117 -0.016 0.000 1.192 133 I CA 0.006 61.374 61.300 0.114 0.000 1.426 133 I CB 0.436 38.575 38.000 0.232 0.000 1.367 133 I HN 0.364 nan 8.210 nan 0.000 0.563 134 L N 8.375 129.476 121.223 -0.204 0.000 2.410 134 L HA 0.030 4.362 4.340 -0.013 0.000 0.273 134 L C 1.303 177.928 176.870 -0.409 0.000 1.144 134 L CA 0.627 55.222 54.840 -0.408 0.000 0.863 134 L CB 0.270 41.826 42.059 -0.838 0.000 1.140 134 L HN 0.605 nan 8.230 nan 0.000 0.463 135 K N -0.111 120.139 120.400 -0.251 0.000 2.380 135 K HA 0.347 4.659 4.320 -0.013 0.000 0.198 135 K C -0.111 176.460 176.600 -0.048 0.000 1.070 135 K CA -0.193 56.044 56.287 -0.083 0.000 1.040 135 K CB 0.790 33.304 32.500 0.022 0.000 0.903 135 K HN 0.460 nan 8.250 nan 0.000 0.549 136 D N 0.094 120.382 120.400 -0.187 0.000 2.710 136 D HA 0.188 4.821 4.640 -0.013 0.000 0.276 136 D C -1.704 174.602 176.300 0.010 0.000 1.267 136 D CA -0.534 53.457 54.000 -0.016 0.000 0.772 136 D CB 1.335 42.150 40.800 0.025 0.000 1.299 136 D HN 0.324 nan 8.370 nan 0.000 0.421 137 H N -0.889 118.292 119.070 0.184 0.000 2.985 137 H HA 0.661 5.210 4.556 -0.011 0.000 0.360 137 H C -0.996 174.447 175.328 0.192 0.000 1.221 137 H CA -0.961 55.208 56.048 0.202 0.000 1.121 137 H CB 1.363 31.291 29.762 0.277 0.000 1.854 137 H HN 0.247 nan 8.280 nan 0.000 0.551 138 I N 2.384 123.232 120.570 0.463 0.000 2.410 138 I HA 0.109 4.271 4.170 -0.013 0.000 0.286 138 I C -1.160 175.175 176.117 0.363 0.000 1.009 138 I CA -0.664 60.855 61.300 0.366 0.000 1.111 138 I CB 1.911 40.028 38.000 0.194 0.000 1.262 138 I HN 0.583 nan 8.210 nan 0.000 0.443 139 Y N 7.255 127.676 120.300 0.202 0.000 2.880 139 Y HA 0.310 4.852 4.550 -0.015 0.000 0.329 139 Y C 0.932 176.869 175.900 0.063 0.000 1.156 139 Y CA -0.696 57.443 58.100 0.065 0.000 1.348 139 Y CB 0.591 39.065 38.460 0.023 0.000 1.280 139 Y HN 0.640 nan 8.280 nan 0.000 0.516 140 L N 4.978 126.274 121.223 0.123 0.000 2.012 140 L HA -0.176 4.157 4.340 -0.013 0.000 0.210 140 L C -0.649 176.148 176.870 -0.121 0.000 1.073 140 L CA 1.271 56.114 54.840 0.005 0.000 0.748 140 L CB -1.731 40.343 42.059 0.025 0.000 0.891 140 L HN 0.479 nan 8.230 nan 0.000 0.431 141 P HA -0.130 nan 4.420 nan 0.000 0.216 141 P C 1.559 178.559 177.300 -0.500 0.000 1.150 141 P CA 1.678 64.622 63.100 -0.260 0.000 0.837 141 P CB -0.194 31.411 31.700 -0.158 0.000 0.786 142 G N -0.093 108.051 108.800 -1.093 0.000 2.402 142 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.216 142 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.216 142 G C 1.488 176.190 174.900 -0.330 0.000 1.162 142 G CA 0.336 44.868 45.100 -0.946 0.000 0.777 142 G HN 0.219 nan 8.290 nan 0.000 0.539 143 L N 0.669 121.765 121.223 -0.213 0.000 2.187 143 L HA -0.015 4.318 4.340 -0.013 0.000 0.213 143 L C 2.583 179.409 176.870 -0.074 0.000 1.100 143 L CA 0.927 55.722 54.840 -0.075 0.000 0.765 143 L CB -0.233 41.811 42.059 -0.024 0.000 0.904 143 L HN 0.352 nan 8.230 nan 0.000 0.437 144 G N -1.554 107.179 108.800 -0.110 0.000 3.434 144 G HA2 0.262 4.214 3.960 -0.013 0.000 0.258 144 G HA3 0.262 4.214 3.960 -0.013 0.000 0.258 144 G C 0.670 175.527 174.900 -0.072 0.000 1.128 144 G CA -0.307 44.748 45.100 -0.075 0.000 0.792 144 G HN 0.191 nan 8.290 nan 0.000 0.539 145 L N -0.373 120.801 121.223 -0.083 0.000 4.639 145 L HA -0.121 4.211 4.340 -0.013 0.000 0.402 145 L C 0.043 176.873 176.870 -0.068 0.000 1.069 145 L CA 0.236 55.041 54.840 -0.059 0.000 1.105 145 L CB -1.808 40.231 42.059 -0.033 0.000 2.122 145 L HN 0.309 nan 8.230 nan 0.000 0.662 146 N N 0.095 118.730 118.700 -0.110 0.000 2.401 146 N HA 0.168 4.900 4.740 -0.013 0.000 0.264 146 N C 0.286 175.725 175.510 -0.118 0.000 1.238 146 N CA -0.138 52.857 53.050 -0.092 0.000 0.889 146 N CB 0.147 38.589 38.487 -0.074 0.000 1.196 146 N HN 0.374 nan 8.380 nan 0.000 0.511 147 N N 1.568 120.190 118.700 -0.130 0.000 2.483 147 N HA -0.009 4.723 4.740 -0.013 0.000 0.264 147 N C 1.308 176.852 175.510 0.057 0.000 1.197 147 N CA -0.019 53.002 53.050 -0.047 0.000 0.927 147 N CB 0.994 39.479 38.487 -0.003 0.000 1.065 147 N HN 0.219 nan 8.380 nan 0.000 0.461 148 I N 3.871 124.539 120.570 0.162 0.000 2.530 148 I HA -0.231 3.931 4.170 -0.013 0.000 0.257 148 I C 1.345 177.446 176.117 -0.026 0.000 1.179 148 I CA 1.165 62.499 61.300 0.056 0.000 1.440 148 I CB 0.238 38.263 38.000 0.042 0.000 1.087 148 I HN 0.598 nan 8.210 nan 0.000 0.440 149 L N 0.176 121.384 121.223 -0.026 0.000 2.591 149 L HA 0.109 4.441 4.340 -0.013 0.000 0.228 149 L C 0.668 177.492 176.870 -0.077 0.000 1.133 149 L CA -0.390 54.389 54.840 -0.103 0.000 0.880 149 L CB 0.063 42.037 42.059 -0.141 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 V N 1.130 121.020 119.914 -0.040 0.000 2.617 150 V HA 0.364 4.477 4.120 -0.013 0.000 0.304 150 V C 0.866 176.933 176.094 -0.044 0.000 1.040 150 V CA 0.900 63.180 62.300 -0.034 0.000 1.149 150 V CB 0.034 31.843 31.823 -0.023 0.000 0.914 150 V HN 0.557 nan 8.190 nan 0.000 0.487 151 G N 5.997 114.773 108.800 -0.041 0.000 2.384 151 G HA2 0.012 3.964 3.960 -0.013 0.000 0.668 151 G HA3 0.012 3.964 3.960 -0.013 0.000 0.668 151 G C -3.072 171.799 174.900 -0.049 0.000 1.280 151 G CA -0.933 44.143 45.100 -0.040 0.000 0.992 151 G HN 0.676 nan 8.290 nan 0.000 0.512 152 P HA 0.260 nan 4.420 nan 0.000 0.264 152 P C -0.032 177.241 177.300 -0.045 0.000 1.183 152 P CA -0.110 62.967 63.100 -0.039 0.000 0.763 152 P CB 0.407 32.093 31.700 -0.024 0.000 0.807 153 N N 2.413 121.083 118.700 -0.052 0.000 2.520 153 N HA 0.011 4.743 4.740 -0.013 0.000 0.273 153 N C -0.356 175.170 175.510 0.027 0.000 1.155 153 N CA -0.104 52.926 53.050 -0.033 0.000 0.967 153 N CB 0.278 38.734 38.487 -0.052 0.000 1.092 153 N HN 0.158 nan 8.380 nan 0.000 0.457 154 Q N 2.666 122.520 119.800 0.090 0.000 2.423 154 Q HA 0.073 4.405 4.340 -0.013 0.000 0.235 154 Q C 0.234 176.347 176.000 0.188 0.000 1.100 154 Q CA -0.138 55.763 55.803 0.162 0.000 0.908 154 Q CB 0.879 29.778 28.738 0.268 0.000 1.312 154 Q HN 0.678 nan 8.270 nan 0.000 0.497 155 E N 1.435 121.680 120.200 0.076 0.000 2.268 155 E HA -0.121 4.222 4.350 -0.013 0.000 0.195 155 E C 1.400 177.982 176.600 -0.029 0.000 0.995 155 E CA 0.837 57.254 56.400 0.029 0.000 0.836 155 E CB 0.203 29.899 29.700 -0.007 0.000 0.763 155 E HN 0.607 nan 8.360 nan 0.000 0.491 156 A N 0.090 122.857 122.820 -0.088 0.000 2.019 156 A HA -0.136 4.177 4.320 -0.013 0.000 0.219 156 A C 1.709 179.046 177.584 -0.413 0.000 1.164 156 A CA 1.048 52.912 52.037 -0.287 0.000 0.644 156 A CB -0.451 18.290 19.000 -0.431 0.000 0.805 156 A HN 0.141 nan 8.150 nan 0.000 0.449 157 F N -1.410 118.527 119.950 -0.021 0.000 2.505 157 F HA 0.422 4.943 4.527 -0.010 0.000 0.289 157 F C 1.454 177.105 175.800 -0.249 0.000 1.101 157 F CA 0.740 58.709 58.000 -0.051 0.000 1.446 157 F CB 0.174 39.208 39.000 0.058 0.000 1.123 157 F HN 0.372 nan 8.300 nan 0.000 0.564 158 G N -1.211 107.476 108.800 -0.188 0.000 2.430 158 G HA2 0.344 4.297 3.960 -0.013 0.000 0.300 158 G HA3 0.344 4.297 3.960 -0.013 0.000 0.300 158 G C -1.334 173.432 174.900 -0.223 0.000 1.330 158 G CA -0.593 44.151 45.100 -0.593 0.000 0.813 158 G HN -0.146 nan 8.290 nan 0.000 0.487 159 T N -1.213 113.249 114.554 -0.153 0.000 2.849 159 T HA 0.388 4.730 4.350 -0.013 0.000 0.284 159 T C 1.749 176.492 174.700 0.072 0.000 1.004 159 T CA 0.067 62.170 62.100 0.005 0.000 1.021 159 T CB 1.237 70.114 68.868 0.014 0.000 1.013 159 T HN 0.675 nan 8.240 nan 0.000 0.527 160 R N 1.109 121.547 120.500 -0.103 0.000 2.075 160 R HA 0.083 4.416 4.340 -0.013 0.000 0.232 160 R C -0.102 175.887 176.300 -0.519 0.000 1.126 160 R CA 1.646 57.508 56.100 -0.396 0.000 0.963 160 R CB -0.257 29.618 30.300 -0.708 0.000 0.858 160 R HN 0.538 nan 8.270 nan 0.000 0.435 161 F N 2.011 122.010 119.950 0.083 0.000 2.366 161 F HA 0.441 4.961 4.527 -0.012 0.000 0.357 161 F C -2.069 173.778 175.800 0.078 0.000 1.107 161 F CA -2.984 55.058 58.000 0.071 0.000 1.208 161 F CB 0.931 39.960 39.000 0.048 0.000 1.464 161 F HN -0.043 nan 8.300 nan 0.000 0.501 162 P HA 0.414 nan 4.420 nan 0.000 0.275 162 P C -0.401 176.987 177.300 0.147 0.000 1.227 162 P CA -0.326 62.880 63.100 0.176 0.000 0.781 162 P CB 1.164 32.985 31.700 0.202 0.000 0.906 163 A N 2.598 125.480 122.820 0.104 0.000 2.286 163 A HA 0.496 4.808 4.320 -0.013 0.000 0.286 163 A C 0.190 177.806 177.584 0.054 0.000 1.097 163 A CA -0.574 51.509 52.037 0.076 0.000 0.821 163 A CB 0.178 19.210 19.000 0.055 0.000 1.076 163 A HN 0.608 nan 8.150 nan 0.000 0.490 164 L N 2.058 123.304 121.223 0.037 0.000 3.209 164 L HA 0.131 4.463 4.340 -0.013 0.000 0.279 164 L C 1.818 178.677 176.870 -0.018 0.000 1.301 164 L CA 0.083 54.924 54.840 0.001 0.000 1.004 164 L CB 0.184 42.242 42.059 -0.000 0.000 1.402 164 L HN 0.909 nan 8.230 nan 0.000 0.577 165 S N 1.569 117.269 115.700 -0.000 0.000 2.378 165 S HA -0.221 4.242 4.470 -0.013 0.000 0.221 165 S C 1.300 175.901 174.600 0.002 0.000 1.037 165 S CA 2.076 60.279 58.200 0.004 0.000 1.069 165 S CB -0.014 63.192 63.200 0.010 0.000 1.006 165 S HN 0.606 nan 8.310 nan 0.000 0.423 166 N N 0.258 118.954 118.700 -0.006 0.000 2.761 166 N HA 0.512 5.244 4.740 -0.013 0.000 0.317 166 N C 0.530 176.021 175.510 -0.033 0.000 1.546 166 N CA 0.514 53.566 53.050 0.003 0.000 1.015 166 N CB 0.327 38.820 38.487 0.010 0.000 1.343 166 N HN 0.352 nan 8.380 nan 0.000 0.504 167 A N 0.037 122.806 122.820 -0.086 0.000 1.917 167 A HA -0.155 4.157 4.320 -0.013 0.000 0.219 167 A C 0.170 177.512 177.584 -0.404 0.000 1.182 167 A CA 1.245 53.123 52.037 -0.265 0.000 0.633 167 A CB -0.634 18.140 19.000 -0.376 0.000 0.819 167 A HN 0.488 nan 8.150 nan 0.000 0.448 168 Y N 1.099 121.396 120.300 -0.006 0.000 2.751 168 Y HA 0.220 4.762 4.550 -0.014 0.000 0.333 168 Y C 0.250 176.171 175.900 0.035 0.000 1.122 168 Y CA -1.265 56.842 58.100 0.012 0.000 1.367 168 Y CB -0.002 38.459 38.460 0.002 0.000 1.242 168 Y HN 0.298 nan 8.280 nan 0.000 0.505 169 D N 3.942 124.401 120.400 0.099 0.000 2.819 169 D HA -0.149 4.484 4.640 -0.013 0.000 0.236 169 D C 1.310 177.669 176.300 0.099 0.000 1.181 169 D CA 0.311 54.354 54.000 0.073 0.000 0.855 169 D CB 0.795 41.620 40.800 0.041 0.000 1.146 169 D HN 0.765 nan 8.370 nan 0.000 0.540 170 R N 3.353 123.899 120.500 0.076 0.000 2.127 170 R HA -0.178 4.154 4.340 -0.013 0.000 0.238 170 R C 0.913 177.244 176.300 0.051 0.000 1.134 170 R CA 1.118 57.261 56.100 0.072 0.000 0.975 170 R CB -0.087 30.245 30.300 0.054 0.000 0.865 170 R HN 0.327 nan 8.270 nan 0.000 0.447 171 D N 1.287 121.703 120.400 0.027 0.000 2.117 171 D HA -0.059 4.573 4.640 -0.013 0.000 0.198 171 D C 2.171 178.456 176.300 -0.024 0.000 0.982 171 D CA 1.050 55.050 54.000 0.001 0.000 0.828 171 D CB -0.110 40.683 40.800 -0.011 0.000 0.967 171 D HN 0.251 nan 8.370 nan 0.000 0.464 172 L N 0.446 121.653 121.223 -0.026 0.000 2.083 172 L HA -0.121 4.211 4.340 -0.013 0.000 0.209 172 L C 2.596 179.412 176.870 -0.090 0.000 1.083 172 L CA 1.033 55.807 54.840 -0.110 0.000 0.752 172 L CB -0.275 41.736 42.059 -0.081 0.000 0.899 172 L HN -0.051 nan 8.230 nan 0.000 0.433 173 R N 0.161 120.711 120.500 0.083 0.000 2.073 173 R HA -0.185 4.147 4.340 -0.013 0.000 0.234 173 R C 2.367 178.723 176.300 0.093 0.000 1.134 173 R CA 1.360 57.560 56.100 0.166 0.000 0.952 173 R CB -0.273 30.140 30.300 0.188 0.000 0.850 173 R HN 0.252 nan 8.270 nan 0.000 0.433 174 K N 0.884 121.313 120.400 0.050 0.000 2.063 174 K HA -0.188 4.125 4.320 -0.013 0.000 0.208 174 K C 2.084 178.689 176.600 0.008 0.000 1.048 174 K CA 1.307 57.613 56.287 0.032 0.000 0.928 174 K CB -0.147 32.363 32.500 0.017 0.000 0.713 174 K HN 0.037 nan 8.250 nan 0.000 0.442 175 L N 1.032 122.231 121.223 -0.039 0.000 2.017 175 L HA -0.108 4.224 4.340 -0.013 0.000 0.208 175 L C 2.206 179.041 176.870 -0.058 0.000 1.073 175 L CA 2.191 56.987 54.840 -0.072 0.000 0.745 175 L CB -0.819 41.160 42.059 -0.135 0.000 0.894 175 L HN 0.218 nan 8.230 nan 0.000 0.432 176 A N -1.077 121.682 122.820 -0.102 0.000 1.902 176 A HA -0.130 4.183 4.320 -0.013 0.000 0.217 176 A C 2.268 180.058 177.584 0.343 0.000 1.181 176 A CA 1.910 53.954 52.037 0.011 0.000 0.623 176 A CB -1.129 17.745 19.000 -0.209 0.000 0.818 176 A HN 0.323 nan 8.150 nan 0.000 0.443 177 V N 0.029 120.080 119.914 0.228 0.000 2.332 177 V HA -0.347 3.766 4.120 -0.013 0.000 0.248 177 V C 2.654 178.774 176.094 0.043 0.000 1.055 177 V CA 2.357 64.749 62.300 0.154 0.000 1.038 177 V CB -0.949 30.935 31.823 0.102 0.000 0.651 177 V HN 0.659 nan 8.190 nan 0.000 0.450 178 Q N -0.611 119.207 119.800 0.029 0.000 2.084 178 Q HA -0.163 4.169 4.340 -0.013 0.000 0.202 178 Q C 2.331 178.312 176.000 -0.031 0.000 0.978 178 Q CA 1.837 57.632 55.803 -0.013 0.000 0.844 178 Q CB -0.329 28.402 28.738 -0.012 0.000 0.898 178 Q HN 0.563 nan 8.270 nan 0.000 0.426 179 V N 0.988 120.917 119.914 0.024 0.000 2.295 179 V HA -0.286 3.827 4.120 -0.013 0.000 0.246 179 V C 2.284 178.287 176.094 -0.152 0.000 1.049 179 V CA 1.815 64.137 62.300 0.035 0.000 1.024 179 V CB -1.069 30.862 31.823 0.181 0.000 0.648 179 V HN 0.407 nan 8.190 nan 0.000 0.447 180 A N -0.383 122.256 122.820 -0.301 0.000 1.908 180 A HA -0.215 4.097 4.320 -0.013 0.000 0.218 180 A C 2.222 179.307 177.584 -0.832 0.000 1.181 180 A CA 1.737 53.074 52.037 -1.165 0.000 0.627 180 A CB -0.437 17.922 19.000 -1.069 0.000 0.818 180 A HN 0.543 nan 8.150 nan 0.000 0.445 181 E N 0.063 120.028 120.200 -0.392 0.000 2.051 181 E HA -0.222 4.120 4.350 -0.013 0.000 0.192 181 E C 2.015 178.498 176.600 -0.196 0.000 0.991 181 E CA 1.561 57.813 56.400 -0.247 0.000 0.799 181 E CB -0.433 29.187 29.700 -0.134 0.000 0.748 181 E HN 0.979 nan 8.360 nan 0.000 0.449 182 E N 0.383 120.489 120.200 -0.157 0.000 2.358 182 E HA -0.088 4.255 4.350 -0.013 0.000 0.195 182 E C 0.716 177.268 176.600 -0.080 0.000 1.010 182 E CA 0.639 56.985 56.400 -0.091 0.000 0.856 182 E CB -0.229 29.440 29.700 -0.053 0.000 0.795 182 E HN 0.123 nan 8.360 nan 0.000 0.504 183 N N 0.182 118.796 118.700 -0.143 0.000 2.235 183 N HA 0.166 4.899 4.740 -0.013 0.000 0.209 183 N C 0.389 175.898 175.510 -0.000 0.000 1.122 183 N CA 0.497 53.523 53.050 -0.041 0.000 0.845 183 N CB 1.302 39.823 38.487 0.057 0.000 1.004 183 N HN 0.330 nan 8.380 nan 0.000 0.499 184 G N 1.013 109.756 108.800 -0.095 0.000 2.147 184 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.244 184 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.244 184 G C 0.193 175.132 174.900 0.066 0.000 1.005 184 G CA 0.524 45.616 45.100 -0.013 0.000 0.713 184 G HN 0.509 nan 8.290 nan 0.000 0.515 185 F N -1.862 118.048 119.950 -0.068 0.000 2.814 185 F HA 0.572 5.092 4.527 -0.013 0.000 0.326 185 F C 1.370 177.104 175.800 -0.109 0.000 1.159 185 F CA -0.219 57.732 58.000 -0.082 0.000 1.234 185 F CB -0.113 38.842 39.000 -0.075 0.000 1.016 185 F HN 0.077 nan 8.300 nan 0.000 0.510 186 G N 1.877 110.523 108.800 -0.255 0.000 2.501 186 G HA2 -0.327 3.626 3.960 -0.013 0.000 0.220 186 G HA3 -0.327 3.626 3.960 -0.013 0.000 0.220 186 G C 1.414 176.251 174.900 -0.105 0.000 1.114 186 G CA 1.119 46.090 45.100 -0.215 0.000 0.757 186 G HN 0.568 nan 8.290 nan 0.000 0.559 187 N N 0.605 119.275 118.700 -0.049 0.000 2.494 187 N HA 0.017 4.749 4.740 -0.013 0.000 0.182 187 N C 1.796 177.289 175.510 -0.029 0.000 1.076 187 N CA 0.299 53.321 53.050 -0.047 0.000 0.908 187 N CB -0.241 38.237 38.487 -0.015 0.000 0.967 187 N HN 0.373 nan 8.380 nan 0.000 0.449 188 L N 0.430 121.676 121.223 0.038 0.000 2.529 188 L HA 0.239 4.571 4.340 -0.013 0.000 0.223 188 L C 0.175 177.139 176.870 0.156 0.000 1.113 188 L CA 0.025 54.904 54.840 0.065 0.000 0.861 188 L CB 0.337 42.400 42.059 0.007 0.000 1.012 188 L HN -0.089 nan 8.230 nan 0.000 0.461 189 V N 0.634 120.592 119.914 0.072 0.000 2.370 189 V HA 0.297 4.409 4.120 -0.013 0.000 0.279 189 V C -0.110 175.971 176.094 -0.022 0.000 1.029 189 V CA -0.533 61.868 62.300 0.168 0.000 0.870 189 V CB 1.047 32.941 31.823 0.117 0.000 0.984 189 V HN 0.178 nan 8.190 nan 0.000 0.451 190 H N 3.474 122.659 119.070 0.191 0.000 2.812 190 H HA 0.617 5.166 4.556 -0.012 0.000 0.355 190 H C -1.072 174.351 175.328 0.159 0.000 1.207 190 H CA -0.932 55.201 56.048 0.141 0.000 1.217 190 H CB 2.446 32.271 29.762 0.106 0.000 1.874 190 H HN 0.549 nan 8.280 nan 0.000 0.581 191 Q N 0.219 120.167 119.800 0.246 0.000 2.375 191 Q HA 0.602 4.934 4.340 -0.013 0.000 0.271 191 Q C -0.517 175.558 176.000 0.125 0.000 1.074 191 Q CA -1.032 54.871 55.803 0.167 0.000 0.808 191 Q CB 3.306 32.122 28.738 0.130 0.000 1.327 191 Q HN 0.881 nan 8.270 nan 0.000 0.441 192 G N 0.031 108.878 108.800 0.078 0.000 2.554 192 G HA2 0.462 4.414 3.960 -0.013 0.000 0.306 192 G HA3 0.462 4.414 3.960 -0.013 0.000 0.306 192 G C -1.588 173.329 174.900 0.028 0.000 1.320 192 G CA -0.527 44.608 45.100 0.058 0.000 0.800 192 G HN 0.334 nan 8.290 nan 0.000 0.481 193 V N 0.681 120.620 119.914 0.043 0.000 2.407 193 V HA 0.437 4.549 4.120 -0.013 0.000 0.278 193 V C -0.806 175.351 176.094 0.105 0.000 1.037 193 V CA -0.555 61.781 62.300 0.060 0.000 0.900 193 V CB 1.057 32.917 31.823 0.061 0.000 0.983 193 V HN 0.645 nan 8.190 nan 0.000 0.459 194 Y N 5.053 125.351 120.300 -0.002 0.000 2.328 194 Y HA 0.642 5.184 4.550 -0.014 0.000 0.337 194 Y C -0.282 175.665 175.900 0.078 0.000 1.008 194 Y CA -0.543 57.570 58.100 0.022 0.000 1.129 194 Y CB 1.700 40.153 38.460 -0.012 0.000 1.185 194 Y HN 0.459 nan 8.280 nan 0.000 0.476 195 V N 8.799 128.565 119.914 -0.247 0.000 2.513 195 V HA 0.442 4.555 4.120 -0.013 0.000 0.299 195 V C -0.679 175.247 176.094 -0.280 0.000 1.035 195 V CA -0.942 61.294 62.300 -0.108 0.000 0.889 195 V CB 1.488 33.278 31.823 -0.056 0.000 0.988 195 V HN 0.953 nan 8.190 nan 0.000 0.440 196 M N 6.436 126.050 119.600 0.024 0.000 2.113 196 M HA 0.457 4.930 4.480 -0.013 0.000 0.352 196 M C -0.573 175.761 176.300 0.055 0.000 1.170 196 M CA -0.251 55.104 55.300 0.091 0.000 1.053 196 M CB 0.665 33.435 32.600 0.283 0.000 1.601 196 M HN 0.815 nan 8.290 nan 0.000 0.459 197 N N 3.635 122.339 118.700 0.007 0.000 2.425 197 N HA 0.348 5.080 4.740 -0.013 0.000 0.268 197 N C 0.906 176.442 175.510 0.043 0.000 0.991 197 N CA 0.087 53.140 53.050 0.006 0.000 0.931 197 N CB 1.616 40.080 38.487 -0.038 0.000 1.130 197 N HN 0.832 nan 8.380 nan 0.000 0.493 198 G N 2.322 111.156 108.800 0.056 0.000 2.507 198 G HA2 0.098 4.051 3.960 -0.013 0.000 0.221 198 G HA3 0.098 4.051 3.960 -0.013 0.000 0.221 198 G C 0.802 175.769 174.900 0.111 0.000 1.119 198 G CA 0.772 45.926 45.100 0.090 0.000 0.751 198 G HN 1.184 nan 8.290 nan 0.000 0.574 199 G N -0.614 108.200 108.800 0.023 0.000 2.760 199 G HA2 -0.003 3.949 3.960 -0.013 0.000 0.246 199 G HA3 -0.003 3.949 3.960 -0.013 0.000 0.246 199 G C -1.390 173.484 174.900 -0.044 0.000 1.359 199 G CA 0.012 45.072 45.100 -0.066 0.000 0.861 199 G HN 0.373 nan 8.290 nan 0.000 0.541 200 P HA 0.316 nan 4.420 nan 0.000 0.262 200 P C 0.533 177.603 177.300 -0.383 0.000 1.304 200 P CA -0.017 62.828 63.100 -0.424 0.000 0.859 200 P CB 0.091 31.522 31.700 -0.449 0.000 1.310 201 C N 0.414 119.577 119.300 -0.228 0.000 2.644 201 C HA 0.222 4.674 4.460 -0.013 0.000 0.417 201 C C 0.900 175.758 174.990 -0.220 0.000 1.304 201 C CA -0.449 58.466 59.018 -0.172 0.000 2.035 201 C CB -1.092 26.610 27.740 -0.065 0.000 2.673 201 C HN 0.225 nan 8.230 nan 0.000 0.602 202 Y N 0.864 121.115 120.300 -0.081 0.000 2.426 202 Y HA 0.174 4.718 4.550 -0.009 0.000 0.344 202 Y C 1.032 176.900 175.900 -0.054 0.000 1.256 202 Y CA 0.209 58.268 58.100 -0.068 0.000 1.451 202 Y CB 0.407 38.831 38.460 -0.061 0.000 1.342 202 Y HN 0.604 nan 8.280 nan 0.000 0.600 203 E N 0.476 120.751 120.200 0.125 0.000 2.392 203 E HA 0.101 4.443 4.350 -0.013 0.000 0.264 203 E C 0.032 176.659 176.600 0.045 0.000 1.024 203 E CA -0.239 56.193 56.400 0.053 0.000 0.903 203 E CB 0.249 29.966 29.700 0.029 0.000 0.963 203 E HN 0.539 nan 8.360 nan 0.000 0.432 204 T N 0.067 114.634 114.554 0.022 0.000 2.813 204 T HA 0.124 4.467 4.350 -0.013 0.000 0.297 204 T C -1.742 172.959 174.700 0.003 0.000 1.036 204 T CA -1.483 60.624 62.100 0.011 0.000 1.044 204 T CB 0.726 69.597 68.868 0.005 0.000 0.993 204 T HN 0.151 nan 8.240 nan 0.000 0.535 205 P HA -0.041 nan 4.420 nan 0.000 0.216 205 P C 1.634 178.931 177.300 -0.006 0.000 1.150 205 P CA 1.484 64.579 63.100 -0.008 0.000 0.837 205 P CB -0.321 31.372 31.700 -0.011 0.000 0.786 206 A N 0.002 122.819 122.820 -0.005 0.000 1.902 206 A HA -0.227 4.085 4.320 -0.013 0.000 0.217 206 A C 2.153 179.735 177.584 -0.004 0.000 1.181 206 A CA 1.648 53.682 52.037 -0.004 0.000 0.623 206 A CB -1.194 17.804 19.000 -0.003 0.000 0.818 206 A HN 0.176 nan 8.150 nan 0.000 0.443 207 E N -0.831 119.368 120.200 -0.003 0.000 2.077 207 E HA -0.177 4.165 4.350 -0.013 0.000 0.193 207 E C 2.072 178.668 176.600 -0.006 0.000 0.989 207 E CA 1.277 57.675 56.400 -0.003 0.000 0.800 207 E CB -0.364 29.335 29.700 -0.002 0.000 0.746 207 E HN 0.686 nan 8.360 nan 0.000 0.452 208 C N 0.376 119.672 119.300 -0.006 0.000 2.432 208 C HA -0.106 4.347 4.460 -0.013 0.000 0.277 208 C C 2.868 177.852 174.990 -0.010 0.000 1.249 208 C CA 1.098 60.110 59.018 -0.010 0.000 1.725 208 C CB -0.925 26.809 27.740 -0.010 0.000 2.028 208 C HN 0.509 nan 8.230 nan 0.000 0.477 209 T N 1.151 115.700 114.554 -0.008 0.000 2.684 209 T HA -0.275 4.067 4.350 -0.013 0.000 0.267 209 T C 1.807 176.505 174.700 -0.004 0.000 1.036 209 T CA 1.950 64.046 62.100 -0.006 0.000 1.148 209 T CB -0.404 68.461 68.868 -0.006 0.000 0.863 209 T HN 0.650 nan 8.240 nan 0.000 0.436 210 M N 0.599 120.197 119.600 -0.003 0.000 2.086 210 M HA -0.065 4.408 4.480 -0.013 0.000 0.261 210 M C 1.977 178.277 176.300 -0.000 0.000 1.067 210 M CA 1.712 57.011 55.300 -0.001 0.000 1.116 210 M CB -0.331 32.268 32.600 -0.001 0.000 1.348 210 M HN 0.210 nan 8.290 nan 0.000 0.407 211 L N 0.201 121.421 121.223 -0.004 0.000 2.093 211 L HA -0.194 4.138 4.340 -0.013 0.000 0.208 211 L C 2.541 179.408 176.870 -0.005 0.000 1.085 211 L CA 0.654 55.490 54.840 -0.006 0.000 0.755 211 L CB -0.813 41.235 42.059 -0.018 0.000 0.904 211 L HN 0.413 nan 8.230 nan 0.000 0.435 212 L N 0.266 121.485 121.223 -0.007 0.000 2.017 212 L HA -0.174 4.159 4.340 -0.013 0.000 0.208 212 L C 2.149 179.020 176.870 0.002 0.000 1.073 212 L CA 1.801 56.638 54.840 -0.005 0.000 0.745 212 L CB -0.677 41.378 42.059 -0.007 0.000 0.894 212 L HN 0.225 nan 8.230 nan 0.000 0.432 213 N N -0.671 118.030 118.700 0.002 0.000 2.453 213 N HA -0.122 4.611 4.740 -0.013 0.000 0.183 213 N C 1.665 177.181 175.510 0.010 0.000 1.041 213 N CA 1.230 54.283 53.050 0.006 0.000 0.900 213 N CB -0.294 38.196 38.487 0.004 0.000 0.961 213 N HN 0.468 nan 8.380 nan 0.000 0.443 214 M N -0.815 118.792 119.600 0.011 0.000 2.619 214 M HA 0.061 4.534 4.480 -0.013 0.000 0.251 214 M C 0.804 177.117 176.300 0.022 0.000 1.106 214 M CA 0.516 55.827 55.300 0.018 0.000 1.086 214 M CB 0.199 32.810 32.600 0.020 0.000 1.465 214 M HN 0.260 nan 8.290 nan 0.000 0.506 215 G N 0.059 108.870 108.800 0.018 0.000 2.131 215 G HA2 -0.199 3.754 3.960 -0.013 0.000 0.223 215 G HA3 -0.199 3.754 3.960 -0.013 0.000 0.223 215 G C -0.104 174.810 174.900 0.024 0.000 0.990 215 G CA -0.419 44.694 45.100 0.022 0.000 0.671 215 G HN 0.461 nan 8.290 nan 0.000 0.521 216 C N 0.800 120.109 119.300 0.016 0.000 2.536 216 C HA 0.535 4.988 4.460 -0.013 0.000 0.396 216 C C 1.457 176.447 174.990 0.001 0.000 1.279 216 C CA -0.192 58.833 59.018 0.010 0.000 2.148 216 C CB 1.026 28.762 27.740 -0.008 0.000 2.584 216 C HN 0.485 nan 8.230 nan 0.000 0.579 217 D N 0.224 120.627 120.400 0.005 0.000 2.338 217 D HA 0.079 4.711 4.640 -0.013 0.000 0.224 217 D C 0.495 176.785 176.300 -0.017 0.000 0.967 217 D CA 1.197 55.197 54.000 0.000 0.000 0.896 217 D CB 0.532 41.344 40.800 0.019 0.000 1.028 217 D HN 0.550 nan 8.370 nan 0.000 0.493 218 V N -1.629 118.269 119.914 -0.026 0.000 3.130 218 V HA 0.745 4.858 4.120 -0.013 0.000 0.310 218 V C -0.718 175.254 176.094 -0.203 0.000 1.158 218 V CA -0.970 61.296 62.300 -0.057 0.000 1.029 218 V CB 2.650 34.489 31.823 0.028 0.000 1.057 218 V HN -0.167 nan 8.190 nan 0.000 0.436 219 V N 1.048 120.821 119.914 -0.234 0.000 2.808 219 V HA 1.018 5.131 4.120 -0.013 0.000 0.308 219 V C 0.100 176.002 176.094 -0.319 0.000 1.099 219 V CA 0.823 62.907 62.300 -0.361 0.000 0.920 219 V CB 1.497 33.215 31.823 -0.175 0.000 1.014 219 V HN 1.759 nan 8.190 nan 0.000 0.425 220 G N 4.347 112.873 108.800 -0.456 0.000 2.749 220 G HA2 0.537 4.490 3.960 -0.013 0.000 0.300 220 G HA3 0.537 4.490 3.960 -0.013 0.000 0.300 220 G C -0.621 174.282 174.900 0.005 0.000 1.352 220 G CA -0.531 44.513 45.100 -0.095 0.000 0.789 220 G HN 0.679 nan 8.290 nan 0.000 0.509 221 M N 0.885 120.543 119.600 0.096 0.000 2.496 221 M HA 0.295 4.768 4.480 -0.013 0.000 0.330 221 M C 0.504 176.919 176.300 0.191 0.000 1.133 221 M CA -0.185 55.183 55.300 0.113 0.000 0.964 221 M CB 0.900 33.524 32.600 0.039 0.000 1.401 221 M HN 0.547 nan 8.290 nan 0.000 0.520 222 S N -2.480 113.371 115.700 0.252 0.000 2.840 222 S HA 0.735 5.198 4.470 -0.013 0.000 0.307 222 S C 0.500 175.178 174.600 0.130 0.000 1.180 222 S CA 0.198 58.534 58.200 0.226 0.000 0.846 222 S CB 2.167 65.515 63.200 0.247 0.000 1.233 222 S HN 0.213 nan 8.310 nan 0.000 0.548 223 T N 0.736 115.322 114.554 0.054 0.000 13.126 223 T HA -0.224 4.119 4.350 -0.013 0.000 0.416 223 T C 1.279 175.889 174.700 -0.150 0.000 1.468 223 T CA 1.331 63.383 62.100 -0.080 0.000 2.402 223 T CB -2.193 66.528 68.868 -0.245 0.000 2.777 223 T HN 0.717 nan 8.240 nan 0.000 0.620 224 I N 2.414 122.855 120.570 -0.216 0.000 2.194 224 I HA -0.159 4.003 4.170 -0.013 0.000 0.246 224 I C -0.733 175.096 176.117 -0.480 0.000 1.093 224 I CA 2.155 63.193 61.300 -0.438 0.000 1.355 224 I CB -1.406 36.181 38.000 -0.689 0.000 1.046 224 I HN 0.374 nan 8.210 nan 0.000 0.413 225 P HA -0.136 nan 4.420 nan 0.000 0.216 225 P C 1.340 178.545 177.300 -0.159 0.000 1.153 225 P CA 1.366 64.338 63.100 -0.215 0.000 0.848 225 P CB 0.043 31.720 31.700 -0.039 0.000 0.787 226 E N -0.610 119.518 120.200 -0.120 0.000 2.058 226 E HA -0.132 4.210 4.350 -0.013 0.000 0.194 226 E C 2.032 178.566 176.600 -0.109 0.000 0.997 226 E CA 1.073 57.413 56.400 -0.101 0.000 0.801 226 E CB -1.305 28.355 29.700 -0.066 0.000 0.746 226 E HN -0.019 nan 8.360 nan 0.000 0.450 227 V N 0.327 120.163 119.914 -0.130 0.000 2.332 227 V HA -0.252 3.860 4.120 -0.013 0.000 0.248 227 V C 2.224 178.244 176.094 -0.123 0.000 1.055 227 V CA 1.448 63.667 62.300 -0.135 0.000 1.038 227 V CB -0.455 31.283 31.823 -0.140 0.000 0.651 227 V HN 0.150 nan 8.190 nan 0.000 0.450 228 V N -0.172 119.657 119.914 -0.142 0.000 2.295 228 V HA -0.242 3.871 4.120 -0.013 0.000 0.246 228 V C 2.297 178.369 176.094 -0.037 0.000 1.049 228 V CA 1.826 64.077 62.300 -0.083 0.000 1.024 228 V CB -0.493 31.256 31.823 -0.124 0.000 0.648 228 V HN 0.393 nan 8.190 nan 0.000 0.447 229 I N 0.404 120.931 120.570 -0.071 0.000 2.252 229 I HA -0.189 3.974 4.170 -0.013 0.000 0.245 229 I C 2.693 178.808 176.117 -0.003 0.000 1.102 229 I CA 1.832 63.101 61.300 -0.052 0.000 1.385 229 I CB -1.635 36.293 38.000 -0.119 0.000 1.064 229 I HN 0.310 nan 8.210 nan 0.000 0.414 230 A N 1.123 123.920 122.820 -0.037 0.000 1.858 230 A HA -0.201 4.111 4.320 -0.013 0.000 0.216 230 A C 2.383 179.962 177.584 -0.009 0.000 1.190 230 A CA 1.360 53.380 52.037 -0.029 0.000 0.617 230 A CB -0.463 18.506 19.000 -0.052 0.000 0.827 230 A HN 0.227 nan 8.150 nan 0.000 0.443 231 R N -0.707 119.780 120.500 -0.022 0.000 2.096 231 R HA -0.140 4.193 4.340 -0.013 0.000 0.235 231 R C 2.126 178.448 176.300 0.035 0.000 1.127 231 R CA 1.505 57.596 56.100 -0.016 0.000 0.968 231 R CB -1.354 28.920 30.300 -0.043 0.000 0.861 231 R HN 0.864 nan 8.270 nan 0.000 0.440 232 H N 0.590 119.646 119.070 -0.023 0.000 2.390 232 H HA -0.143 4.407 4.556 -0.011 0.000 0.298 232 H C 1.143 176.488 175.328 0.028 0.000 1.106 232 H CA 1.962 58.011 56.048 0.002 0.000 1.297 232 H CB 0.222 29.980 29.762 -0.007 0.000 1.375 232 H HN 0.353 nan 8.280 nan 0.000 0.509 233 C N -0.611 118.691 119.300 0.003 0.000 2.589 233 C HA 0.599 5.051 4.460 -0.013 0.000 0.307 233 C C 1.501 176.491 174.990 0.001 0.000 1.328 233 C CA 0.165 59.184 59.018 0.002 0.000 1.742 233 C CB -0.672 27.165 27.740 0.162 0.000 2.037 233 C HN 0.733 nan 8.230 nan 0.000 0.592 234 G N 1.530 110.317 108.800 -0.022 0.000 2.160 234 G HA2 -0.217 3.736 3.960 -0.013 0.000 0.244 234 G HA3 -0.217 3.736 3.960 -0.013 0.000 0.244 234 G C -0.253 174.640 174.900 -0.011 0.000 1.022 234 G CA 0.285 45.372 45.100 -0.021 0.000 0.741 234 G HN 0.743 nan 8.290 nan 0.000 0.508 235 I N 0.491 121.055 120.570 -0.009 0.000 2.365 235 I HA 0.240 4.402 4.170 -0.013 0.000 0.291 235 I C 0.971 177.073 176.117 -0.026 0.000 1.004 235 I CA -0.592 60.702 61.300 -0.011 0.000 1.311 235 I CB 1.154 39.150 38.000 -0.006 0.000 1.401 235 I HN 0.157 nan 8.210 nan 0.000 0.491 236 Q N 4.049 123.836 119.800 -0.022 0.000 2.352 236 Q HA 0.361 4.693 4.340 -0.013 0.000 0.260 236 Q C -0.964 175.024 176.000 -0.020 0.000 0.976 236 Q CA -0.172 55.616 55.803 -0.025 0.000 0.881 236 Q CB 1.694 30.422 28.738 -0.017 0.000 1.235 236 Q HN 0.412 nan 8.270 nan 0.000 0.419 237 V N 3.497 123.395 119.914 -0.026 0.000 2.540 237 V HA 0.486 4.598 4.120 -0.013 0.000 0.302 237 V C -1.087 175.070 176.094 0.106 0.000 1.035 237 V CA -0.715 61.577 62.300 -0.014 0.000 0.873 237 V CB 1.298 33.034 31.823 -0.145 0.000 0.992 237 V HN 0.643 nan 8.190 nan 0.000 0.428 238 F N 4.071 123.995 119.950 -0.043 0.000 2.518 238 F HA 0.858 5.378 4.527 -0.012 0.000 0.323 238 F C -0.158 175.634 175.800 -0.013 0.000 1.129 238 F CA -0.344 57.630 58.000 -0.043 0.000 0.920 238 F CB 1.521 40.406 39.000 -0.192 0.000 1.160 238 F HN 0.614 nan 8.300 nan 0.000 0.440 239 A N 5.230 127.573 122.820 -0.795 0.000 2.455 239 A HA 0.813 5.125 4.320 -0.013 0.000 0.300 239 A C -2.038 175.131 177.584 -0.693 0.000 1.040 239 A CA -0.675 51.019 52.037 -0.571 0.000 0.697 239 A CB 1.644 20.562 19.000 -0.138 0.000 1.265 239 A HN 0.704 nan 8.150 nan 0.000 0.407 240 V N 0.761 120.432 119.914 -0.404 0.000 2.789 240 V HA 0.651 4.763 4.120 -0.013 0.000 0.311 240 V C 0.128 176.245 176.094 0.039 0.000 1.073 240 V CA -0.687 61.525 62.300 -0.147 0.000 0.921 240 V CB 2.001 33.821 31.823 -0.005 0.000 1.009 240 V HN 0.839 nan 8.190 nan 0.000 0.426 241 S N 3.837 119.618 115.700 0.134 0.000 2.489 241 S HA 0.593 5.056 4.470 -0.013 0.000 0.291 241 S C -0.510 174.268 174.600 0.296 0.000 1.151 241 S CA -0.464 57.857 58.200 0.202 0.000 1.082 241 S CB 1.269 64.610 63.200 0.235 0.000 1.019 241 S HN 0.652 nan 8.310 nan 0.000 0.492 242 L N 4.527 125.915 121.223 0.275 0.000 2.265 242 L HA 0.414 4.746 4.340 -0.013 0.000 0.288 242 L C -0.763 176.197 176.870 0.150 0.000 1.058 242 L CA -0.584 54.423 54.840 0.279 0.000 0.809 242 L CB 0.948 43.160 42.059 0.256 0.000 1.179 242 L HN 0.390 nan 8.230 nan 0.000 0.429 243 V N 4.838 124.807 119.914 0.091 0.000 2.390 243 V HA -0.014 4.098 4.120 -0.013 0.000 0.260 243 V C 1.530 177.633 176.094 0.015 0.000 1.043 243 V CA 0.488 62.811 62.300 0.038 0.000 1.047 243 V CB 0.460 32.278 31.823 -0.009 0.000 1.066 243 V HN 0.945 nan 8.190 nan 0.000 0.481 244 T N 0.502 115.075 114.554 0.033 0.000 3.107 244 T HA 0.134 4.477 4.350 -0.013 0.000 0.249 244 T C 0.510 175.208 174.700 -0.004 0.000 1.096 244 T CA -0.018 62.094 62.100 0.020 0.000 1.012 244 T CB -0.193 68.702 68.868 0.045 0.000 0.977 244 T HN 0.717 nan 8.240 nan 0.000 0.527 245 N N 0.282 118.975 118.700 -0.011 0.000 3.043 245 N HA 0.220 4.952 4.740 -0.013 0.000 0.243 245 N C -1.830 173.659 175.510 -0.036 0.000 1.347 245 N CA -0.863 52.165 53.050 -0.036 0.000 0.896 245 N CB 0.841 39.293 38.487 -0.059 0.000 1.501 245 N HN -0.061 nan 8.380 nan 0.000 0.504 246 I N 1.307 121.850 120.570 -0.046 0.000 2.315 246 I HA 0.184 4.346 4.170 -0.013 0.000 0.291 246 I C 0.692 176.782 176.117 -0.045 0.000 1.006 246 I CA -0.339 60.935 61.300 -0.043 0.000 1.265 246 I CB 0.668 38.642 38.000 -0.043 0.000 1.387 246 I HN 0.451 nan 8.210 nan 0.000 0.475 247 S N 5.209 120.888 115.700 -0.036 0.000 2.546 247 S HA 0.146 4.609 4.470 -0.013 0.000 0.290 247 S C 0.286 174.866 174.600 -0.035 0.000 1.290 247 S CA -0.445 57.736 58.200 -0.032 0.000 1.069 247 S CB 0.610 63.797 63.200 -0.023 0.000 0.846 247 S HN 0.344 nan 8.310 nan 0.000 0.495 248 V N 5.878 125.769 119.914 -0.038 0.000 2.432 248 V HA 0.163 4.275 4.120 -0.013 0.000 0.271 248 V C 0.909 176.988 176.094 -0.025 0.000 1.046 248 V CA -0.072 62.208 62.300 -0.034 0.000 0.945 248 V CB 0.831 32.629 31.823 -0.042 0.000 0.992 248 V HN 0.833 nan 8.190 nan 0.000 0.471 249 L N 2.359 123.569 121.223 -0.021 0.000 2.616 249 L HA 0.343 4.675 4.340 -0.013 0.000 0.229 249 L C 0.356 177.218 176.870 -0.014 0.000 1.110 249 L CA 0.278 55.108 54.840 -0.016 0.000 0.884 249 L CB 0.252 42.302 42.059 -0.015 0.000 1.115 249 L HN 0.618 nan 8.230 nan 0.000 0.481 250 D N -0.304 120.086 120.400 -0.016 0.000 2.408 250 D HA 0.220 4.853 4.640 -0.013 0.000 0.243 250 D C 1.042 177.333 176.300 -0.015 0.000 1.075 250 D CA -0.444 53.548 54.000 -0.014 0.000 0.832 250 D CB 2.164 42.956 40.800 -0.015 0.000 1.162 250 D HN -0.102 nan 8.370 nan 0.000 0.515 251 V N 2.318 122.225 119.914 -0.013 0.000 2.594 251 V HA -0.119 3.994 4.120 -0.013 0.000 0.253 251 V C 1.590 177.675 176.094 -0.013 0.000 1.069 251 V CA 1.178 63.470 62.300 -0.012 0.000 1.082 251 V CB -0.635 31.182 31.823 -0.010 0.000 0.680 251 V HN 0.506 nan 8.190 nan 0.000 0.469 252 E N 0.966 121.158 120.200 -0.013 0.000 2.358 252 E HA 0.076 4.419 4.350 -0.013 0.000 0.195 252 E C 1.355 177.946 176.600 -0.016 0.000 1.010 252 E CA 0.350 56.742 56.400 -0.013 0.000 0.856 252 E CB -0.190 29.503 29.700 -0.011 0.000 0.795 252 E HN 0.655 nan 8.360 nan 0.000 0.504 268 Q N 0.524 120.325 119.800 0.001 0.000 2.123 268 Q HA 0.090 4.423 4.340 -0.013 0.000 0.199 268 Q C 1.770 177.767 176.000 -0.004 0.000 0.966 268 Q CA 1.637 57.436 55.803 -0.008 0.000 0.845 268 Q CB -0.016 28.710 28.738 -0.019 0.000 0.907 268 Q HN 0.438 nan 8.270 nan 0.000 0.439 269 R N -0.727 119.781 120.500 0.014 0.000 2.334 269 R HA 0.305 4.638 4.340 -0.013 0.000 0.216 269 R C 1.621 177.980 176.300 0.098 0.000 0.905 269 R CA 0.632 56.761 56.100 0.047 0.000 1.064 269 R CB -0.067 30.267 30.300 0.058 0.000 1.046 269 R HN 0.290 nan 8.270 nan 0.000 0.508 270 A N 1.333 124.185 122.820 0.053 0.000 1.892 270 A HA -0.242 4.071 4.320 -0.013 0.000 0.218 270 A C 2.076 179.674 177.584 0.022 0.000 1.188 270 A CA 1.788 53.844 52.037 0.031 0.000 0.631 270 A CB -0.338 18.666 19.000 0.007 0.000 0.822 270 A HN 0.376 nan 8.150 nan 0.000 0.447 271 E N -0.978 119.234 120.200 0.019 0.000 2.106 271 E HA -0.173 4.169 4.350 -0.013 0.000 0.192 271 E C 1.883 178.497 176.600 0.023 0.000 0.984 271 E CA 1.146 57.555 56.400 0.016 0.000 0.806 271 E CB -0.153 29.552 29.700 0.008 0.000 0.750 271 E HN 0.436 nan 8.360 nan 0.000 0.458 272 L N 0.678 121.914 121.223 0.021 0.000 2.056 272 L HA -0.090 4.242 4.340 -0.013 0.000 0.207 272 L C 2.377 179.270 176.870 0.038 0.000 1.078 272 L CA 1.875 56.700 54.840 -0.027 0.000 0.749 272 L CB -0.541 41.484 42.059 -0.056 0.000 0.901 272 L HN 0.277 nan 8.230 nan 0.000 0.433 273 M N -1.213 118.456 119.600 0.115 0.000 2.159 273 M HA -0.236 4.236 4.480 -0.013 0.000 0.263 273 M C 2.290 178.620 176.300 0.051 0.000 1.063 273 M CA 1.895 57.238 55.300 0.072 0.000 1.110 273 M CB -0.305 32.303 32.600 0.014 0.000 1.374 273 M HN 0.473 nan 8.290 nan 0.000 0.411 274 Q N -0.741 119.064 119.800 0.009 0.000 2.050 274 Q HA -0.210 4.122 4.340 -0.013 0.000 0.202 274 Q C 2.094 178.175 176.000 0.134 0.000 0.980 274 Q CA 2.186 57.998 55.803 0.015 0.000 0.840 274 Q CB -0.336 28.404 28.738 0.004 0.000 0.898 274 Q HN 0.615 nan 8.270 nan 0.000 0.424 275 S N -0.344 115.442 115.700 0.144 0.000 2.370 275 S HA -0.176 4.286 4.470 -0.013 0.000 0.226 275 S C 1.452 176.250 174.600 0.330 0.000 1.033 275 S CA 1.336 59.649 58.200 0.188 0.000 1.011 275 S CB -0.585 62.702 63.200 0.145 0.000 0.852 275 S HN 0.673 nan 8.310 nan 0.000 0.457 276 W N 1.307 122.706 121.300 0.165 0.000 2.355 276 W HA -0.033 4.620 4.660 -0.012 0.000 0.309 276 W C 1.651 178.334 176.519 0.273 0.000 1.206 276 W CA 0.929 58.439 57.345 0.275 0.000 1.284 276 W CB -1.185 28.437 29.460 0.270 0.000 1.145 276 W HN 0.365 nan 8.180 nan 0.000 0.502 277 F N 0.940 120.914 119.950 0.039 0.000 2.186 277 F HA -0.143 4.376 4.527 -0.013 0.000 0.299 277 F C 2.389 178.161 175.800 -0.048 0.000 1.090 277 F CA 1.941 59.876 58.000 -0.109 0.000 1.307 277 F CB -1.103 37.860 39.000 -0.062 0.000 1.019 277 F HN -0.032 nan 8.300 nan 0.000 0.489 278 E N -0.016 120.314 120.200 0.217 0.000 2.077 278 E HA -0.211 4.132 4.350 -0.013 0.000 0.193 278 E C 2.053 178.705 176.600 0.086 0.000 0.989 278 E CA 1.233 57.709 56.400 0.126 0.000 0.800 278 E CB -0.141 29.630 29.700 0.119 0.000 0.746 278 E HN 0.399 nan 8.360 nan 0.000 0.452 279 K N 0.200 120.678 120.400 0.129 0.000 2.228 279 K HA -0.008 4.305 4.320 -0.013 0.000 0.202 279 K C 2.077 178.696 176.600 0.032 0.000 1.051 279 K CA 0.500 56.851 56.287 0.107 0.000 0.960 279 K CB 0.106 32.718 32.500 0.186 0.000 0.743 279 K HN 0.120 nan 8.250 nan 0.000 0.458 280 I N 1.123 121.666 120.570 -0.045 0.000 2.163 280 I HA -0.267 3.895 4.170 -0.013 0.000 0.240 280 I C 2.196 178.205 176.117 -0.179 0.000 1.081 280 I CA 1.284 62.460 61.300 -0.206 0.000 1.353 280 I CB -0.213 37.476 38.000 -0.519 0.000 1.054 280 I HN 0.068 nan 8.210 nan 0.000 0.407 281 I N 0.634 121.116 120.570 -0.146 0.000 2.335 281 I HA -0.314 3.848 4.170 -0.013 0.000 0.251 281 I C 2.556 178.635 176.117 -0.063 0.000 1.129 281 I CA 1.459 62.695 61.300 -0.105 0.000 1.402 281 I CB -0.387 37.581 38.000 -0.053 0.000 1.069 281 I HN 0.340 nan 8.210 nan 0.000 0.424 282 E N 1.337 121.516 120.200 -0.036 0.000 2.268 282 E HA -0.194 4.148 4.350 -0.013 0.000 0.195 282 E C 1.634 178.218 176.600 -0.027 0.000 0.995 282 E CA 0.969 57.359 56.400 -0.017 0.000 0.836 282 E CB 0.211 29.914 29.700 0.006 0.000 0.763 282 E HN 0.444 nan 8.360 nan 0.000 0.491 283 K N 0.036 120.408 120.400 -0.047 0.000 2.358 283 K HA 0.206 4.518 4.320 -0.013 0.000 0.200 283 K C 0.126 176.686 176.600 -0.067 0.000 1.030 283 K CA -0.279 55.979 56.287 -0.049 0.000 1.097 283 K CB 0.594 33.065 32.500 -0.048 0.000 0.862 283 K HN 0.121 nan 8.250 nan 0.000 0.534 284 L N 3.579 124.752 121.223 -0.083 0.000 2.540 284 L HA 0.033 4.366 4.340 -0.013 0.000 0.276 284 L C -2.098 174.737 176.870 -0.059 0.000 1.212 284 L CA -1.561 53.226 54.840 -0.089 0.000 0.893 284 L CB -0.230 41.770 42.059 -0.097 0.000 1.138 284 L HN -0.157 nan 8.230 nan 0.000 0.491 285 P HA 0.035 nan 4.420 nan 0.000 0.263 285 P C -0.857 176.424 177.300 -0.032 0.000 1.195 285 P CA -0.015 63.063 63.100 -0.038 0.000 0.762 285 P CB 0.438 32.117 31.700 -0.036 0.000 0.799 286 K N 3.423 123.809 120.400 -0.024 0.000 2.240 286 K HA 0.195 4.507 4.320 -0.013 0.000 0.271 286 K C -0.009 176.583 176.600 -0.013 0.000 1.018 286 K CA -0.647 55.630 56.287 -0.018 0.000 0.874 286 K CB 0.468 32.959 32.500 -0.014 0.000 1.098 286 K HN 0.324 nan 8.250 nan 0.000 0.458 287 D N 0.000 120.393 120.400 -0.012 0.000 6.856 287 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 287 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683