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 3h1k_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.024 0.000 1.182 1 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N 0.520 119.594 119.070 0.006 0.000 2.551 2 H HA 0.199 4.755 4.556 0.000 0.000 0.266 2 H C 1.001 176.334 175.328 0.008 0.000 0.977 2 H CA 1.299 57.352 56.048 0.008 0.000 1.163 2 H CB -0.201 29.566 29.762 0.008 0.000 1.381 2 H HN 0.727 nan 8.280 nan 0.000 0.581 3 N N 1.124 119.420 118.700 -0.673 0.000 2.457 3 N HA -0.082 4.658 4.740 0.000 0.000 0.180 3 N C 0.209 175.597 175.510 -0.203 0.000 1.050 3 N CA 0.570 53.321 53.050 -0.499 0.000 0.906 3 N CB 0.102 38.364 38.487 -0.375 0.000 0.968 3 N HN 0.382 nan 8.380 nan 0.000 0.445 4 D N 0.733 121.052 120.400 -0.135 0.000 2.319 4 D HA 0.076 4.716 4.640 0.000 0.000 0.230 4 D C -0.036 176.243 176.300 -0.035 0.000 1.094 4 D CA 0.233 54.195 54.000 -0.064 0.000 0.856 4 D CB 0.547 41.322 40.800 -0.041 0.000 0.915 4 D HN -0.048 nan 8.370 nan 0.000 0.517 5 V N 0.671 120.566 119.914 -0.031 0.000 2.555 5 V HA 0.510 4.630 4.120 0.000 0.000 0.302 5 V C 0.227 176.328 176.094 0.011 0.000 1.038 5 V CA -0.671 61.631 62.300 0.003 0.000 0.887 5 V CB 2.026 33.868 31.823 0.032 0.000 0.991 5 V HN 0.057 nan 8.190 nan 0.000 0.434 6 T N 0.536 115.100 114.554 0.017 0.000 2.912 6 T HA 0.625 4.975 4.350 0.000 0.000 0.299 6 T C -0.650 174.075 174.700 0.041 0.000 1.052 6 T CA -0.773 61.343 62.100 0.026 0.000 0.996 6 T CB 1.630 70.507 68.868 0.014 0.000 1.070 6 T HN 0.267 nan 8.240 nan 0.000 0.465 7 V N 3.921 123.875 119.914 0.067 0.000 2.450 7 V HA 0.189 4.309 4.120 0.000 0.000 0.281 7 V C -1.446 174.698 176.094 0.083 0.000 1.019 7 V CA -0.911 61.457 62.300 0.113 0.000 1.062 7 V CB -0.584 31.336 31.823 0.161 0.000 0.979 7 V HN 0.819 nan 8.190 nan 0.000 0.477 8 P HA -0.027 nan 4.420 nan 0.000 0.274 8 P C -0.388 176.814 177.300 -0.164 0.000 1.248 8 P CA -0.124 62.897 63.100 -0.132 0.000 0.827 8 P CB 0.317 31.856 31.700 -0.270 0.000 0.972 9 D N -0.410 119.862 120.400 -0.213 0.000 2.280 9 D HA 0.172 4.812 4.640 0.000 0.000 0.243 9 D C -0.326 175.827 176.300 -0.245 0.000 1.129 9 D CA -0.131 53.793 54.000 -0.127 0.000 0.848 9 D CB 0.049 40.803 40.800 -0.078 0.000 1.107 9 D HN 0.154 nan 8.370 nan 0.000 0.471 10 F N 1.551 121.544 119.950 0.071 0.000 2.639 10 F HA 0.078 4.605 4.527 0.000 0.000 0.300 10 F C 2.244 178.074 175.800 0.050 0.000 1.109 10 F CA -0.311 57.777 58.000 0.147 0.000 1.335 10 F CB 0.268 39.371 39.000 0.172 0.000 1.014 10 F HN 0.266 nan 8.300 nan 0.000 0.537 11 S N 1.093 116.840 115.700 0.078 0.000 2.407 11 S HA -0.404 4.066 4.470 0.000 0.000 0.244 11 S C 2.517 177.079 174.600 -0.063 0.000 1.077 11 S CA 1.969 60.172 58.200 0.006 0.000 1.159 11 S CB -0.733 62.443 63.200 -0.041 0.000 1.045 11 S HN 0.509 nan 8.310 nan 0.000 0.438 12 A N 0.103 122.787 122.820 -0.226 0.000 1.948 12 A HA -0.160 4.160 4.320 0.000 0.000 0.220 12 A C 1.829 179.203 177.584 -0.351 0.000 1.177 12 A CA 2.008 53.806 52.037 -0.398 0.000 0.636 12 A CB -0.813 17.762 19.000 -0.707 0.000 0.815 12 A HN 0.680 nan 8.150 nan 0.000 0.449 13 Y N -1.057 119.301 120.300 0.097 0.000 2.478 13 Y HA 0.266 4.816 4.550 0.000 0.000 0.261 13 Y C 1.312 177.249 175.900 0.061 0.000 1.127 13 Y CA -0.342 57.814 58.100 0.094 0.000 1.288 13 Y CB -0.078 38.478 38.460 0.159 0.000 1.084 13 Y HN 0.127 nan 8.280 nan 0.000 0.530 14 R N 1.120 121.730 120.500 0.182 0.000 2.738 14 R HA 0.226 4.566 4.340 0.000 0.000 0.268 14 R C 0.213 176.542 176.300 0.049 0.000 1.062 14 R CA -0.394 55.768 56.100 0.103 0.000 1.158 14 R CB 0.479 30.831 30.300 0.086 0.000 1.046 14 R HN 0.110 nan 8.270 nan 0.000 0.493 15 R N 1.320 121.832 120.500 0.020 0.000 2.539 15 R HA -0.055 4.285 4.340 0.000 0.000 0.275 15 R C 1.154 177.445 176.300 -0.015 0.000 1.077 15 R CA -0.182 55.912 56.100 -0.010 0.000 1.097 15 R CB 0.568 30.850 30.300 -0.029 0.000 1.018 15 R HN 0.745 nan 8.270 nan 0.000 0.483 16 E N 1.749 121.931 120.200 -0.030 0.000 2.136 16 E HA -0.313 4.037 4.350 0.000 0.000 0.202 16 E C 0.421 177.008 176.600 -0.023 0.000 1.019 16 E CA 1.920 58.302 56.400 -0.029 0.000 0.819 16 E CB 0.240 29.915 29.700 -0.043 0.000 0.739 16 E HN 0.520 nan 8.360 nan 0.000 0.458 17 D N -0.023 120.362 120.400 -0.026 0.000 2.113 17 D HA -0.110 4.530 4.640 0.000 0.000 0.206 17 D C 1.394 177.688 176.300 -0.010 0.000 0.979 17 D CA 1.319 55.307 54.000 -0.019 0.000 0.862 17 D CB -0.339 40.447 40.800 -0.022 0.000 1.013 17 D HN 0.220 nan 8.370 nan 0.000 0.455 18 V N 0.456 120.365 119.914 -0.009 0.000 2.085 18 V HA 0.134 4.254 4.120 0.000 0.000 0.282 18 V C 0.851 176.950 176.094 0.008 0.000 1.787 18 V CA 0.303 62.602 62.300 -0.001 0.000 1.715 18 V CB -0.319 31.500 31.823 -0.006 0.000 1.501 18 V HN 0.004 nan 8.190 nan 0.000 0.506 19 M N 0.815 120.420 119.600 0.007 0.000 2.329 19 M HA 0.497 4.977 4.480 0.000 0.000 0.281 19 M C 0.348 176.655 176.300 0.013 0.000 1.088 19 M CA 0.565 55.874 55.300 0.014 0.000 1.108 19 M CB 0.669 33.272 32.600 0.005 0.000 1.657 19 M HN 0.506 nan 8.290 nan 0.000 0.579 20 D N 1.307 121.712 120.400 0.008 0.000 2.428 20 D HA 0.438 5.078 4.640 0.000 0.000 0.221 20 D C 0.299 176.605 176.300 0.010 0.000 1.123 20 D CA 0.022 54.026 54.000 0.007 0.000 0.869 20 D CB 1.331 42.133 40.800 0.002 0.000 1.032 20 D HN 0.320 nan 8.370 nan 0.000 0.506 21 A N 3.349 126.177 122.820 0.013 0.000 2.028 21 A HA 0.066 4.386 4.320 0.000 0.000 0.207 21 A C 1.184 178.775 177.584 0.011 0.000 1.396 21 A CA 1.042 53.089 52.037 0.015 0.000 1.257 21 A CB -0.792 18.219 19.000 0.019 0.000 0.752 21 A HN 0.572 nan 8.150 nan 0.000 0.549 22 T N -5.711 108.848 114.554 0.008 0.000 3.407 22 T HA 0.227 4.577 4.350 0.000 0.000 0.308 22 T C 0.071 174.774 174.700 0.005 0.000 0.919 22 T CA 0.328 62.432 62.100 0.006 0.000 0.960 22 T CB -0.046 68.825 68.868 0.004 0.000 1.193 22 T HN 0.117 nan 8.240 nan 0.000 0.568 23 T N 1.969 116.525 114.554 0.005 0.000 2.824 23 T HA 0.579 4.929 4.350 0.000 0.000 0.282 23 T C -0.209 174.493 174.700 0.004 0.000 0.993 23 T CA -0.522 61.580 62.100 0.003 0.000 0.967 23 T CB 1.735 70.604 68.868 0.001 0.000 0.960 23 T HN 0.179 nan 8.240 nan 0.000 0.441 24 S N 2.204 117.906 115.700 0.003 0.000 2.506 24 S HA 0.041 4.511 4.470 0.000 0.000 0.291 24 S C 1.736 176.338 174.600 0.003 0.000 1.230 24 S CA -0.177 58.026 58.200 0.004 0.000 1.107 24 S CB -0.111 63.092 63.200 0.004 0.000 0.942 24 S HN 0.822 nan 8.310 nan 0.000 0.502 25 S N 4.667 120.368 115.700 0.002 0.000 2.419 25 S HA -0.126 4.344 4.470 0.000 0.000 0.233 25 S C 1.566 176.167 174.600 0.002 0.000 1.016 25 S CA 0.533 58.733 58.200 0.000 0.000 0.974 25 S CB -0.315 62.884 63.200 -0.002 0.000 0.786 25 S HN 0.797 nan 8.310 nan 0.000 0.492 26 Q N 1.431 121.233 119.800 0.004 0.000 2.515 26 Q HA -0.081 4.259 4.340 0.000 0.000 0.215 26 Q C 2.215 178.220 176.000 0.008 0.000 0.983 26 Q CA 1.729 57.536 55.803 0.007 0.000 0.905 26 Q CB -0.899 27.843 28.738 0.007 0.000 0.961 26 Q HN 0.990 nan 8.270 nan 0.000 0.503 27 T N -3.319 111.239 114.554 0.006 0.000 2.953 27 T HA -0.019 4.331 4.350 0.000 0.000 0.247 27 T C 1.938 176.643 174.700 0.008 0.000 1.029 27 T CA 0.827 62.932 62.100 0.007 0.000 1.144 27 T CB -0.298 68.573 68.868 0.005 0.000 0.870 27 T HN 0.252 nan 8.240 nan 0.000 0.446 28 S N 2.330 118.033 115.700 0.004 0.000 2.561 28 S HA -0.010 4.460 4.470 0.000 0.000 0.225 28 S C 2.186 176.789 174.600 0.005 0.000 0.977 28 S CA 0.642 58.842 58.200 0.001 0.000 0.926 28 S CB -0.790 62.406 63.200 -0.007 0.000 0.769 28 S HN 0.734 nan 8.310 nan 0.000 0.533 29 S N 3.425 119.130 115.700 0.008 0.000 2.378 29 S HA -0.284 4.186 4.470 0.000 0.000 0.221 29 S C 1.774 176.389 174.600 0.025 0.000 1.037 29 S CA 1.381 59.588 58.200 0.012 0.000 1.069 29 S CB -1.091 62.118 63.200 0.016 0.000 1.006 29 S HN 0.646 nan 8.310 nan 0.000 0.423 30 E N 1.471 121.692 120.200 0.035 0.000 2.169 30 E HA -0.247 4.103 4.350 0.000 0.000 0.202 30 E C 1.859 178.495 176.600 0.060 0.000 1.016 30 E CA 1.615 58.047 56.400 0.053 0.000 0.817 30 E CB -0.515 29.213 29.700 0.046 0.000 0.736 30 E HN 0.569 nan 8.360 nan 0.000 0.462 31 D N 0.392 120.818 120.400 0.044 0.000 2.077 31 D HA -0.100 4.540 4.640 0.000 0.000 0.193 31 D C 2.014 178.352 176.300 0.063 0.000 0.989 31 D CA 0.985 55.016 54.000 0.051 0.000 0.831 31 D CB -0.181 40.633 40.800 0.023 0.000 0.979 31 D HN 0.047 nan 8.370 nan 0.000 0.449 32 R N 0.445 120.960 120.500 0.025 0.000 2.165 32 R HA -0.209 4.131 4.340 0.000 0.000 0.254 32 R C 2.246 178.563 176.300 0.029 0.000 1.153 32 R CA 1.563 57.670 56.100 0.013 0.000 0.971 32 R CB -0.172 30.117 30.300 -0.017 0.000 0.878 32 R HN 0.247 nan 8.270 nan 0.000 0.449 33 K N -0.701 119.700 120.400 0.002 0.000 2.021 33 K HA -0.016 4.304 4.320 0.000 0.000 0.205 33 K C 2.298 178.917 176.600 0.032 0.000 1.047 33 K CA 1.075 57.307 56.287 -0.091 0.000 0.943 33 K CB -0.362 32.129 32.500 -0.014 0.000 0.725 33 K HN 0.287 nan 8.250 nan 0.000 0.439 34 G N 1.423 110.308 108.800 0.143 0.000 2.562 34 G HA2 -0.303 3.657 3.960 0.000 0.000 0.223 34 G HA3 -0.303 3.657 3.960 0.000 0.000 0.223 34 G C 1.279 176.276 174.900 0.162 0.000 1.102 34 G CA 0.889 46.093 45.100 0.172 0.000 0.742 34 G HN 0.217 nan 8.290 nan 0.000 0.587 35 F N 2.005 121.959 119.950 0.007 0.000 2.037 35 F HA -0.015 4.512 4.527 0.000 0.000 0.291 35 F C 2.950 178.746 175.800 -0.008 0.000 1.137 35 F CA 1.880 59.878 58.000 -0.002 0.000 1.178 35 F CB -0.616 38.371 39.000 -0.022 0.000 0.995 35 F HN 0.144 nan 8.300 nan 0.000 0.472 36 S N -0.381 115.321 115.700 0.004 0.000 2.374 36 S HA -0.286 4.184 4.470 0.000 0.000 0.227 36 S C 1.964 176.485 174.600 -0.132 0.000 1.037 36 S CA 1.788 59.898 58.200 -0.149 0.000 1.024 36 S CB -1.143 61.980 63.200 -0.128 0.000 0.861 36 S HN 0.551 nan 8.310 nan 0.000 0.456 37 Y N 0.743 121.007 120.300 -0.061 0.000 2.403 37 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 37 Y C 2.214 178.055 175.900 -0.099 0.000 1.143 37 Y CA 0.231 58.295 58.100 -0.059 0.000 1.257 37 Y CB -0.082 38.365 38.460 -0.023 0.000 0.984 37 Y HN 0.222 nan 8.280 nan 0.000 0.550 38 L N -1.286 119.927 121.223 -0.018 0.000 2.102 38 L HA -0.146 4.194 4.340 0.000 0.000 0.202 38 L C 2.213 178.983 176.870 -0.167 0.000 1.076 38 L CA 0.567 55.348 54.840 -0.099 0.000 0.761 38 L CB -0.440 41.526 42.059 -0.155 0.000 0.921 38 L HN -0.068 nan 8.230 nan 0.000 0.444 39 V N 0.159 119.882 119.914 -0.317 0.000 2.233 39 V HA -0.420 3.700 4.120 0.000 0.000 0.252 39 V C 2.531 178.554 176.094 -0.118 0.000 1.063 39 V CA 2.611 64.751 62.300 -0.268 0.000 1.032 39 V CB -1.018 30.621 31.823 -0.306 0.000 0.645 39 V HN 0.562 nan 8.190 nan 0.000 0.446 40 T N 0.028 114.545 114.554 -0.061 0.000 2.555 40 T HA -0.278 4.072 4.350 0.000 0.000 0.264 40 T C 2.017 176.712 174.700 -0.009 0.000 1.083 40 T CA 2.205 64.304 62.100 -0.001 0.000 1.179 40 T CB -0.742 68.176 68.868 0.083 0.000 0.863 40 T HN 0.633 nan 8.240 nan 0.000 0.412 41 A N 0.976 123.795 122.820 -0.002 0.000 1.909 41 A HA -0.277 4.043 4.320 0.000 0.000 0.221 41 A C 2.540 180.108 177.584 -0.027 0.000 1.223 41 A CA 2.860 54.886 52.037 -0.018 0.000 0.658 41 A CB -1.614 17.373 19.000 -0.020 0.000 0.831 41 A HN 0.542 nan 8.150 nan 0.000 0.462 42 T N -0.113 114.415 114.554 -0.043 0.000 2.622 42 T HA -0.063 4.287 4.350 0.000 0.000 0.266 42 T C 2.221 176.902 174.700 -0.032 0.000 1.047 42 T CA 2.140 64.213 62.100 -0.044 0.000 1.159 42 T CB -0.644 68.184 68.868 -0.067 0.000 0.863 42 T HN 0.745 nan 8.240 nan 0.000 0.422 43 A N 0.318 123.118 122.820 -0.033 0.000 1.997 43 A HA -0.201 4.119 4.320 0.000 0.000 0.221 43 A C 2.690 180.269 177.584 -0.007 0.000 1.172 43 A CA 1.888 53.914 52.037 -0.019 0.000 0.645 43 A CB -1.379 17.610 19.000 -0.018 0.000 0.813 43 A HN 0.679 nan 8.150 nan 0.000 0.454 44 C N -1.776 117.520 119.300 -0.008 0.000 2.489 44 C HA -0.033 4.427 4.460 0.000 0.000 0.279 44 C C 2.698 177.692 174.990 0.006 0.000 1.266 44 C CA 0.898 59.914 59.018 -0.003 0.000 1.707 44 C CB -1.237 26.498 27.740 -0.008 0.000 2.059 44 C HN 0.478 nan 8.230 nan 0.000 0.481 45 V N 1.610 121.526 119.914 0.003 0.000 2.392 45 V HA -0.237 3.883 4.120 0.000 0.000 0.249 45 V C 2.687 178.805 176.094 0.039 0.000 1.059 45 V CA 2.196 64.506 62.300 0.017 0.000 1.051 45 V CB -1.285 30.538 31.823 0.000 0.000 0.658 45 V HN 0.614 nan 8.190 nan 0.000 0.455 46 A N -0.378 122.454 122.820 0.019 0.000 1.883 46 A HA -0.245 4.075 4.320 0.000 0.000 0.217 46 A C 2.411 180.040 177.584 0.075 0.000 1.186 46 A CA 2.663 54.718 52.037 0.030 0.000 0.624 46 A CB -1.042 17.960 19.000 0.003 0.000 0.822 46 A HN 0.489 nan 8.150 nan 0.000 0.444 47 T N 0.182 114.762 114.554 0.043 0.000 2.614 47 T HA -0.032 4.318 4.350 0.000 0.000 0.263 47 T C 2.271 176.994 174.700 0.039 0.000 1.055 47 T CA 2.061 64.181 62.100 0.034 0.000 1.162 47 T CB -0.754 68.121 68.868 0.011 0.000 0.863 47 T HN 0.684 nan 8.240 nan 0.000 0.414 48 A N 1.122 123.962 122.820 0.033 0.000 1.893 48 A HA -0.285 4.035 4.320 0.000 0.000 0.222 48 A C 1.966 179.567 177.584 0.029 0.000 1.309 48 A CA 2.669 54.719 52.037 0.022 0.000 0.681 48 A CB -1.541 17.477 19.000 0.030 0.000 0.842 48 A HN 0.632 nan 8.150 nan 0.000 0.468 49 Y N 0.305 120.584 120.300 -0.035 0.000 1.956 49 Y HA -0.237 4.313 4.550 0.000 0.000 0.258 49 Y C 2.794 178.666 175.900 -0.046 0.000 1.152 49 Y CA 2.321 60.399 58.100 -0.036 0.000 1.093 49 Y CB -1.115 37.327 38.460 -0.030 0.000 0.945 49 Y HN 0.403 nan 8.280 nan 0.000 0.488 50 A N 0.763 123.577 122.820 -0.010 0.000 1.881 50 A HA -0.321 3.999 4.320 0.000 0.000 0.219 50 A C 2.478 179.939 177.584 -0.205 0.000 1.215 50 A CA 3.281 55.242 52.037 -0.125 0.000 0.648 50 A CB -1.891 17.126 19.000 0.028 0.000 0.832 50 A HN 0.865 nan 8.150 nan 0.000 0.455 51 A N -0.320 122.422 122.820 -0.131 0.000 1.859 51 A HA -0.279 4.041 4.320 0.000 0.000 0.218 51 A C 2.191 179.662 177.584 -0.188 0.000 1.209 51 A CA 2.697 54.648 52.037 -0.142 0.000 0.639 51 A CB -0.674 18.273 19.000 -0.087 0.000 0.835 51 A HN 0.488 nan 8.150 nan 0.000 0.450 52 K N 0.194 120.491 120.400 -0.173 0.000 2.052 52 K HA -0.250 4.070 4.320 0.000 0.000 0.215 52 K C 1.745 178.203 176.600 -0.235 0.000 1.053 52 K CA 2.319 58.500 56.287 -0.176 0.000 0.934 52 K CB -0.814 31.595 32.500 -0.151 0.000 0.717 52 K HN 0.585 nan 8.250 nan 0.000 0.450 53 N N 0.600 119.095 118.700 -0.342 0.000 2.013 53 N HA -0.161 4.579 4.740 0.000 0.000 0.195 53 N C 2.061 177.395 175.510 -0.295 0.000 1.051 53 N CA 1.755 54.602 53.050 -0.338 0.000 0.851 53 N CB -0.720 37.487 38.487 -0.466 0.000 1.044 53 N HN 0.018 nan 8.380 nan 0.000 0.422 54 V N 1.541 121.248 119.914 -0.345 0.000 2.370 54 V HA -0.206 3.914 4.120 0.000 0.000 0.252 54 V C 2.507 178.200 176.094 -0.668 0.000 1.068 54 V CA 1.329 63.313 62.300 -0.528 0.000 1.061 54 V CB -0.498 31.004 31.823 -0.535 0.000 0.656 54 V HN 0.093 nan 8.190 nan 0.000 0.455 55 V N -0.446 119.228 119.914 -0.400 0.000 2.323 55 V HA -0.234 3.886 4.120 0.000 0.000 0.244 55 V C 2.523 178.533 176.094 -0.140 0.000 1.041 55 V CA 2.524 64.670 62.300 -0.256 0.000 1.025 55 V CB -0.829 30.901 31.823 -0.154 0.000 0.656 55 V HN 0.644 nan 8.190 nan 0.000 0.451 56 T N -0.385 114.088 114.554 -0.134 0.000 2.684 56 T HA -0.305 4.045 4.350 0.000 0.000 0.267 56 T C 1.897 176.582 174.700 -0.025 0.000 1.036 56 T CA 1.873 63.930 62.100 -0.071 0.000 1.148 56 T CB -0.332 68.485 68.868 -0.085 0.000 0.863 56 T HN 0.530 nan 8.240 nan 0.000 0.436 57 Q N 0.032 119.801 119.800 -0.052 0.000 2.077 57 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 57 Q C 2.160 178.323 176.000 0.272 0.000 0.989 57 Q CA 1.698 57.539 55.803 0.063 0.000 0.853 57 Q CB -0.393 28.360 28.738 0.025 0.000 0.907 57 Q HN 0.605 nan 8.270 nan 0.000 0.418 58 F N -0.328 119.602 119.950 -0.032 0.000 2.206 58 F HA -0.153 4.374 4.527 0.000 0.000 0.298 58 F C 2.082 177.867 175.800 -0.025 0.000 1.090 58 F CA -0.293 57.691 58.000 -0.027 0.000 1.323 58 F CB 0.054 39.038 39.000 -0.026 0.000 1.028 58 F HN 0.106 nan 8.300 nan 0.000 0.492 59 I N 0.475 121.143 120.570 0.163 0.000 2.252 59 I HA -0.228 3.942 4.170 0.000 0.000 0.245 59 I C 2.488 178.636 176.117 0.051 0.000 1.102 59 I CA 1.345 62.692 61.300 0.078 0.000 1.385 59 I CB -1.592 36.431 38.000 0.037 0.000 1.064 59 I HN 0.021 nan 8.210 nan 0.000 0.414 60 S N 0.155 115.884 115.700 0.048 0.000 2.507 60 S HA -0.131 4.339 4.470 0.000 0.000 0.235 60 S C 2.087 176.704 174.600 0.028 0.000 0.988 60 S CA 0.995 59.213 58.200 0.029 0.000 0.944 60 S CB -0.671 62.542 63.200 0.022 0.000 0.762 60 S HN 0.528 nan 8.310 nan 0.000 0.526 61 S N 2.235 117.962 115.700 0.045 0.000 2.370 61 S HA -0.022 4.448 4.470 0.000 0.000 0.226 61 S C 1.714 176.310 174.600 -0.005 0.000 1.033 61 S CA 0.934 59.144 58.200 0.016 0.000 1.011 61 S CB -0.576 62.623 63.200 -0.001 0.000 0.852 61 S HN 0.598 nan 8.310 nan 0.000 0.457 62 L N 1.998 123.221 121.223 -0.001 0.000 2.313 62 L HA 0.098 4.438 4.340 0.000 0.000 0.214 62 L C 1.762 178.625 176.870 -0.012 0.000 1.119 62 L CA 0.399 55.232 54.840 -0.011 0.000 0.809 62 L CB -0.692 41.362 42.059 -0.008 0.000 0.933 62 L HN 0.449 nan 8.230 nan 0.000 0.449 63 S N 0.599 116.295 115.700 -0.006 0.000 2.617 63 S HA 0.360 4.830 4.470 0.000 0.000 0.255 63 S C 0.553 175.144 174.600 -0.016 0.000 1.318 63 S CA -0.414 57.779 58.200 -0.011 0.000 0.978 63 S CB 0.755 63.951 63.200 -0.006 0.000 0.961 63 S HN 0.153 nan 8.310 nan 0.000 0.582 64 A N 1.366 124.174 122.820 -0.019 0.000 2.531 64 A HA 0.458 4.778 4.320 0.000 0.000 0.236 64 A C 0.875 178.448 177.584 -0.019 0.000 1.062 64 A CA 0.028 52.051 52.037 -0.024 0.000 0.760 64 A CB -0.776 18.207 19.000 -0.027 0.000 0.995 64 A HN 1.365 nan 8.150 nan 0.000 0.501 65 S N 1.628 117.315 115.700 -0.021 0.000 2.693 65 S HA 0.591 5.061 4.470 0.000 0.000 0.276 65 S C 1.416 176.007 174.600 -0.015 0.000 1.192 65 S CA -0.194 57.995 58.200 -0.017 0.000 0.994 65 S CB 1.235 64.423 63.200 -0.020 0.000 1.012 65 S HN 1.793 nan 8.310 nan 0.000 0.550 66 A N 1.654 124.468 122.820 -0.011 0.000 1.929 66 A HA -0.291 4.029 4.320 0.000 0.000 0.221 66 A C 1.939 179.517 177.584 -0.010 0.000 1.211 66 A CA 2.402 54.434 52.037 -0.008 0.000 0.657 66 A CB -1.539 17.457 19.000 -0.006 0.000 0.827 66 A HN 1.014 nan 8.150 nan 0.000 0.462 67 D N -0.111 120.281 120.400 -0.013 0.000 2.077 67 D HA -0.117 4.523 4.640 0.000 0.000 0.196 67 D C 1.859 178.147 176.300 -0.021 0.000 0.986 67 D CA 1.842 55.833 54.000 -0.015 0.000 0.829 67 D CB -1.185 39.605 40.800 -0.017 0.000 0.983 67 D HN 0.295 nan 8.370 nan 0.000 0.453 68 V N 1.189 121.086 119.914 -0.029 0.000 2.546 68 V HA -0.205 3.915 4.120 0.000 0.000 0.254 68 V C 2.746 178.817 176.094 -0.037 0.000 1.076 68 V CA 1.035 63.311 62.300 -0.041 0.000 1.087 68 V CB -0.691 31.103 31.823 -0.048 0.000 0.674 68 V HN 0.208 nan 8.190 nan 0.000 0.470 69 L N -0.477 120.732 121.223 -0.024 0.000 2.240 69 L HA -0.026 4.314 4.340 0.000 0.000 0.211 69 L C 2.613 179.480 176.870 -0.004 0.000 1.106 69 L CA 1.032 55.864 54.840 -0.014 0.000 0.793 69 L CB -0.480 41.574 42.059 -0.009 0.000 0.927 69 L HN 0.390 nan 8.230 nan 0.000 0.446 70 A N 0.354 123.171 122.820 -0.004 0.000 1.855 70 A HA -0.127 4.193 4.320 0.000 0.000 0.215 70 A C 1.907 179.498 177.584 0.012 0.000 1.191 70 A CA 0.998 53.039 52.037 0.005 0.000 0.613 70 A CB -0.624 18.378 19.000 0.003 0.000 0.829 70 A HN 0.374 nan 8.150 nan 0.000 0.442 71 L N 0.830 122.053 121.223 -0.000 0.000 2.700 71 L HA -0.056 4.284 4.340 0.000 0.000 0.240 71 L C 2.436 179.303 176.870 -0.004 0.000 1.162 71 L CA 0.843 55.685 54.840 0.002 0.000 0.874 71 L CB -1.010 41.034 42.059 -0.024 0.000 1.001 71 L HN 0.557 nan 8.230 nan 0.000 0.447 72 S N 1.513 117.214 115.700 0.003 0.000 2.359 72 S HA -0.168 4.302 4.470 0.000 0.000 0.222 72 S C 1.041 175.726 174.600 0.141 0.000 1.038 72 S CA 1.209 59.416 58.200 0.011 0.000 1.051 72 S CB 0.087 63.300 63.200 0.023 0.000 0.944 72 S HN 0.643 nan 8.310 nan 0.000 0.433 73 K N -0.199 120.306 120.400 0.174 0.000 2.306 73 K HA 0.758 5.079 4.320 0.000 0.000 0.236 73 K C -0.925 175.781 176.600 0.175 0.000 1.013 73 K CA -0.999 55.441 56.287 0.256 0.000 0.857 73 K CB 1.675 34.249 32.500 0.123 0.000 1.214 73 K HN 0.392 nan 8.250 nan 0.000 0.449 74 I N 0.747 121.355 120.570 0.064 0.000 2.722 74 I HA 0.148 4.318 4.170 0.000 0.000 0.292 74 I C -1.622 174.381 176.117 -0.189 0.000 1.267 74 I CA -0.529 60.748 61.300 -0.038 0.000 1.036 74 I CB 2.362 40.363 38.000 0.002 0.000 1.281 74 I HN 0.964 nan 8.210 nan 0.000 0.423 75 E N 7.544 127.643 120.200 -0.168 0.000 2.212 75 E HA 0.699 5.049 4.350 0.000 0.000 0.270 75 E C -1.430 175.000 176.600 -0.282 0.000 0.956 75 E CA -0.853 55.419 56.400 -0.212 0.000 0.825 75 E CB 2.675 32.300 29.700 -0.126 0.000 1.167 75 E HN 0.522 nan 8.360 nan 0.000 0.400 76 I N 1.534 121.908 120.570 -0.326 0.000 2.499 76 I HA 0.264 4.434 4.170 0.000 0.000 0.288 76 I C -0.363 175.649 176.117 -0.176 0.000 1.048 76 I CA -1.071 60.020 61.300 -0.348 0.000 1.062 76 I CB 2.073 39.705 38.000 -0.614 0.000 1.238 76 I HN 0.514 nan 8.210 nan 0.000 0.426 77 K N 6.383 126.757 120.400 -0.044 0.000 2.349 77 K HA 0.307 4.627 4.320 0.000 0.000 0.289 77 K C 0.473 177.086 176.600 0.021 0.000 1.064 77 K CA -0.354 55.931 56.287 -0.003 0.000 0.947 77 K CB 0.668 33.201 32.500 0.055 0.000 1.007 77 K HN 0.662 nan 8.250 nan 0.000 0.478 78 L N 3.410 124.593 121.223 -0.066 0.000 2.762 78 L HA -0.027 4.313 4.340 0.000 0.000 0.250 78 L C 0.895 177.941 176.870 0.292 0.000 1.160 78 L CA 0.096 54.905 54.840 -0.051 0.000 0.951 78 L CB -0.254 41.571 42.059 -0.391 0.000 1.148 78 L HN 0.625 nan 8.230 nan 0.000 0.424 79 S N -1.430 114.396 115.700 0.210 0.000 2.545 79 S HA -0.055 4.415 4.470 0.000 0.000 0.232 79 S C 1.388 176.116 174.600 0.214 0.000 1.070 79 S CA -0.111 58.213 58.200 0.206 0.000 0.923 79 S CB 0.162 63.440 63.200 0.129 0.000 0.806 79 S HN 0.407 nan 8.310 nan 0.000 0.506 80 D N 1.432 121.954 120.400 0.204 0.000 2.348 80 D HA 0.073 4.713 4.640 0.000 0.000 0.248 80 D C -0.539 175.904 176.300 0.239 0.000 1.142 80 D CA 0.444 54.558 54.000 0.189 0.000 0.904 80 D CB -0.046 40.862 40.800 0.180 0.000 0.901 80 D HN 0.333 nan 8.370 nan 0.000 0.523 81 I N 2.203 122.968 120.570 0.325 0.000 2.531 81 I HA 0.231 4.401 4.170 0.000 0.000 0.283 81 I C -2.337 173.992 176.117 0.354 0.000 1.083 81 I CA -1.655 59.874 61.300 0.381 0.000 1.071 81 I CB 2.494 40.873 38.000 0.632 0.000 1.210 81 I HN -0.193 nan 8.210 nan 0.000 0.450 82 P HA 0.313 nan 4.420 nan 0.000 0.297 82 P C -0.831 176.331 177.300 -0.229 0.000 1.307 82 P CA -0.516 62.592 63.100 0.014 0.000 0.773 82 P CB 0.980 32.677 31.700 -0.006 0.000 1.265 83 E N -0.927 119.018 120.200 -0.425 0.000 2.130 83 E HA 0.434 4.784 4.350 0.000 0.000 0.284 83 E C 0.616 177.065 176.600 -0.252 0.000 1.018 83 E CA -0.010 56.073 56.400 -0.528 0.000 0.817 83 E CB 0.129 29.489 29.700 -0.566 0.000 1.078 83 E HN 0.813 nan 8.360 nan 0.000 0.396 84 G N 3.351 112.035 108.800 -0.193 0.000 2.218 84 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 84 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 84 G C 0.036 174.881 174.900 -0.092 0.000 0.994 84 G CA -0.435 44.591 45.100 -0.124 0.000 0.637 84 G HN 0.325 nan 8.290 nan 0.000 0.505 85 K N 0.355 120.710 120.400 -0.076 0.000 2.316 85 K HA 0.627 4.947 4.320 0.000 0.000 0.251 85 K C -0.917 175.678 176.600 -0.008 0.000 0.934 85 K CA -0.945 55.316 56.287 -0.043 0.000 0.802 85 K CB 1.883 34.368 32.500 -0.025 0.000 1.171 85 K HN 0.204 nan 8.250 nan 0.000 0.426 86 N N 0.389 119.080 118.700 -0.014 0.000 2.314 86 N HA 0.492 5.232 4.740 0.000 0.000 0.304 86 N C -1.608 173.936 175.510 0.058 0.000 1.073 86 N CA -0.571 52.496 53.050 0.029 0.000 0.822 86 N CB 1.371 39.818 38.487 -0.067 0.000 1.280 86 N HN 0.179 nan 8.380 nan 0.000 0.489 87 V N 1.203 121.192 119.914 0.125 0.000 2.638 87 V HA 0.830 4.950 4.120 0.000 0.000 0.306 87 V C -0.403 175.743 176.094 0.086 0.000 1.052 87 V CA -1.006 61.317 62.300 0.038 0.000 0.885 87 V CB 1.219 33.014 31.823 -0.046 0.000 0.999 87 V HN 0.863 nan 8.190 nan 0.000 0.424 88 A N 3.842 126.677 122.820 0.026 0.000 2.324 88 A HA 0.975 5.295 4.320 0.000 0.000 0.330 88 A C -0.979 176.499 177.584 -0.178 0.000 1.165 88 A CA -0.273 51.843 52.037 0.132 0.000 0.813 88 A CB 0.892 20.066 19.000 0.290 0.000 1.197 88 A HN 0.580 nan 8.150 nan 0.000 0.484 89 F N 0.443 120.413 119.950 0.033 0.000 2.809 89 F HA 0.668 5.195 4.527 0.000 0.000 0.347 89 F C 0.617 176.418 175.800 0.002 0.000 1.306 89 F CA -0.545 57.467 58.000 0.019 0.000 1.084 89 F CB 0.834 39.841 39.000 0.011 0.000 1.761 89 F HN 0.455 nan 8.300 nan 0.000 0.485 90 K N 0.125 120.698 120.400 0.289 0.000 2.578 90 K HA 0.311 4.631 4.320 0.000 0.000 0.250 90 K C -2.426 174.322 176.600 0.247 0.000 0.955 90 K CA -0.350 56.044 56.287 0.178 0.000 0.825 90 K CB 1.536 34.107 32.500 0.118 0.000 1.151 90 K HN 0.594 nan 8.250 nan 0.000 0.432 91 W N 4.572 125.856 121.300 -0.027 0.000 2.998 91 W HA 0.375 5.035 4.660 0.000 0.000 0.335 91 W C -0.304 176.182 176.519 -0.055 0.000 1.110 91 W CA -0.660 56.656 57.345 -0.049 0.000 1.230 91 W CB 1.195 30.608 29.460 -0.079 0.000 1.405 91 W HN 0.760 nan 8.180 nan 0.000 0.493 92 R N 4.175 124.351 120.500 -0.539 0.000 3.314 92 R HA -0.249 4.091 4.340 0.000 0.000 0.243 92 R C 1.145 177.269 176.300 -0.294 0.000 0.954 92 R CA 1.591 57.349 56.100 -0.570 0.000 0.645 92 R CB -1.453 28.243 30.300 -1.008 0.000 1.022 92 R HN 1.313 nan 8.270 nan 0.000 0.468 93 G N -0.637 108.072 108.800 -0.152 0.000 2.812 93 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 93 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 93 G C 0.001 174.867 174.900 -0.056 0.000 1.275 93 G CA 0.464 45.509 45.100 -0.091 0.000 0.769 93 G HN 0.377 nan 8.290 nan 0.000 0.527 94 K N 2.258 122.619 120.400 -0.064 0.000 2.249 94 K HA 0.490 4.810 4.320 0.000 0.000 0.280 94 K C -2.530 174.069 176.600 -0.003 0.000 1.033 94 K CA -1.676 54.587 56.287 -0.039 0.000 0.946 94 K CB 1.121 33.596 32.500 -0.042 0.000 1.005 94 K HN 0.151 nan 8.250 nan 0.000 0.469 95 P HA -0.035 nan 4.420 nan 0.000 0.269 95 P C -1.138 176.052 177.300 -0.182 0.000 1.217 95 P CA -0.284 62.742 63.100 -0.124 0.000 0.783 95 P CB 0.420 31.975 31.700 -0.242 0.000 0.898 96 L N 3.232 124.376 121.223 -0.131 0.000 2.381 96 L HA 0.545 4.885 4.340 0.000 0.000 0.274 96 L C -1.546 175.303 176.870 -0.035 0.000 0.988 96 L CA -0.475 54.296 54.840 -0.115 0.000 0.824 96 L CB 0.479 42.499 42.059 -0.065 0.000 1.263 96 L HN 0.082 nan 8.230 nan 0.000 0.410 97 F N 4.981 124.992 119.950 0.102 0.000 2.410 97 F HA 0.617 5.144 4.527 0.000 0.000 0.349 97 F C 0.064 175.952 175.800 0.146 0.000 1.117 97 F CA -0.772 57.331 58.000 0.171 0.000 1.104 97 F CB 1.728 40.853 39.000 0.209 0.000 1.122 97 F HN 0.115 nan 8.300 nan 0.000 0.483 98 V N 4.882 125.075 119.914 0.465 0.000 2.501 98 V HA 0.387 4.507 4.120 0.000 0.000 0.277 98 V C -0.319 176.053 176.094 0.464 0.000 1.004 98 V CA -0.834 61.694 62.300 0.381 0.000 0.862 98 V CB 1.448 33.437 31.823 0.276 0.000 1.035 98 V HN 0.712 nan 8.190 nan 0.000 0.448 99 R N 2.244 122.985 120.500 0.402 0.000 2.589 99 R HA 0.495 4.835 4.340 0.000 0.000 0.293 99 R C -0.527 175.908 176.300 0.225 0.000 0.963 99 R CA -0.681 55.594 56.100 0.292 0.000 0.905 99 R CB 1.268 31.659 30.300 0.152 0.000 1.144 99 R HN 0.863 nan 8.270 nan 0.000 0.459 100 H N 5.224 124.217 119.070 -0.129 0.000 2.638 100 H HA 0.180 4.736 4.556 0.000 0.000 0.242 100 H C -0.206 174.928 175.328 -0.324 0.000 1.610 100 H CA -0.855 54.827 56.048 -0.611 0.000 1.275 100 H CB 0.217 29.462 29.762 -0.863 0.000 1.583 100 H HN 0.465 nan 8.280 nan 0.000 0.556 101 R N 2.325 122.794 120.500 -0.053 0.000 2.522 101 R HA 0.035 4.375 4.340 0.000 0.000 0.284 101 R C 0.030 176.255 176.300 -0.126 0.000 1.032 101 R CA -0.092 55.966 56.100 -0.069 0.000 1.049 101 R CB 0.030 30.325 30.300 -0.008 0.000 0.956 101 R HN 0.410 nan 8.270 nan 0.000 0.422 102 T N 0.709 115.168 114.554 -0.157 0.000 2.906 102 T HA -0.102 4.248 4.350 0.000 0.000 0.329 102 T C 1.261 175.898 174.700 -0.105 0.000 1.091 102 T CA -0.314 61.685 62.100 -0.168 0.000 1.127 102 T CB 0.555 69.347 68.868 -0.126 0.000 1.035 102 T HN 0.658 nan 8.240 nan 0.000 0.547 103 Q N 1.279 121.020 119.800 -0.098 0.000 2.308 103 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 103 Q C 2.582 178.557 176.000 -0.041 0.000 0.985 103 Q CA 1.717 57.486 55.803 -0.055 0.000 0.881 103 Q CB -0.835 27.874 28.738 -0.047 0.000 0.917 103 Q HN 0.944 nan 8.270 nan 0.000 0.443 104 A N 1.465 124.256 122.820 -0.048 0.000 1.872 104 A HA -0.165 4.155 4.320 0.000 0.000 0.214 104 A C 1.825 179.395 177.584 -0.023 0.000 1.187 104 A CA 1.074 53.090 52.037 -0.035 0.000 0.614 104 A CB -0.386 18.589 19.000 -0.041 0.000 0.826 104 A HN 0.346 nan 8.150 nan 0.000 0.442 105 E N -0.278 119.907 120.200 -0.026 0.000 2.463 105 E HA -0.096 4.254 4.350 0.000 0.000 0.201 105 E C 1.353 177.957 176.600 0.007 0.000 1.045 105 E CA 0.587 56.983 56.400 -0.006 0.000 0.872 105 E CB -0.284 29.412 29.700 -0.008 0.000 0.797 105 E HN 0.735 nan 8.360 nan 0.000 0.538 106 I N 0.708 121.276 120.570 -0.003 0.000 2.876 106 I HA -0.132 4.038 4.170 0.000 0.000 0.264 106 I C 1.765 177.882 176.117 -0.000 0.000 1.204 106 I CA -0.024 61.276 61.300 -0.001 0.000 1.485 106 I CB -0.190 37.806 38.000 -0.007 0.000 1.103 106 I HN 0.075 nan 8.210 nan 0.000 0.446 107 N N 2.042 120.743 118.700 0.001 0.000 2.046 107 N HA -0.205 4.535 4.740 0.000 0.000 0.190 107 N C 1.354 176.875 175.510 0.018 0.000 1.085 107 N CA 1.227 54.280 53.050 0.005 0.000 0.876 107 N CB -0.772 37.715 38.487 0.000 0.000 1.052 107 N HN 0.433 nan 8.380 nan 0.000 0.432 108 Q N 1.070 120.884 119.800 0.023 0.000 2.285 108 Q HA -0.028 4.312 4.340 0.000 0.000 0.191 108 Q C 0.407 176.442 176.000 0.060 0.000 0.860 108 Q CA 0.686 56.512 55.803 0.039 0.000 1.015 108 Q CB 0.085 28.843 28.738 0.033 0.000 1.118 108 Q HN 0.294 nan 8.270 nan 0.000 0.455 109 E N 0.341 120.572 120.200 0.052 0.000 2.413 109 E HA 0.148 4.498 4.350 0.000 0.000 0.203 109 E C 1.461 178.108 176.600 0.077 0.000 0.957 109 E CA 0.927 57.364 56.400 0.061 0.000 0.950 109 E CB 0.014 29.730 29.700 0.026 0.000 0.957 109 E HN 0.441 nan 8.360 nan 0.000 0.497 110 A N 0.500 123.359 122.820 0.065 0.000 2.081 110 A HA 0.089 4.409 4.320 0.000 0.000 0.214 110 A C 1.358 179.057 177.584 0.192 0.000 1.158 110 A CA 0.498 52.602 52.037 0.112 0.000 0.724 110 A CB -0.154 18.875 19.000 0.050 0.000 0.826 110 A HN 0.198 nan 8.150 nan 0.000 0.463 111 E N 0.301 120.574 120.200 0.121 0.000 2.311 111 E HA 0.205 4.555 4.350 0.000 0.000 0.198 111 E C -1.050 175.605 176.600 0.090 0.000 1.115 111 E CA -0.294 56.160 56.400 0.089 0.000 1.140 111 E CB 0.315 30.049 29.700 0.058 0.000 1.204 111 E HN 0.269 nan 8.360 nan 0.000 0.446 112 V N 1.963 121.958 119.914 0.134 0.000 2.347 112 V HA 0.062 4.182 4.120 0.000 0.000 0.280 112 V C -0.018 176.084 176.094 0.014 0.000 1.021 112 V CA -1.068 61.292 62.300 0.100 0.000 0.847 112 V CB 1.217 33.129 31.823 0.148 0.000 0.990 112 V HN 0.150 nan 8.190 nan 0.000 0.444 113 D N 3.411 123.808 120.400 -0.006 0.000 2.662 113 D HA -0.024 4.616 4.640 0.000 0.000 0.233 113 D C 0.333 176.570 176.300 -0.105 0.000 1.129 113 D CA 0.516 54.486 54.000 -0.050 0.000 0.851 113 D CB 1.088 41.874 40.800 -0.023 0.000 1.152 113 D HN 0.315 nan 8.370 nan 0.000 0.507 114 V N 2.717 122.531 119.914 -0.168 0.000 2.224 114 V HA 0.167 4.287 4.120 0.000 0.000 0.289 114 V C 1.109 177.136 176.094 -0.113 0.000 1.518 114 V CA 0.611 62.791 62.300 -0.201 0.000 1.533 114 V CB -0.609 31.027 31.823 -0.311 0.000 1.460 114 V HN 0.759 nan 8.190 nan 0.000 0.515 115 S N -0.545 115.106 115.700 -0.081 0.000 1.773 115 S HA 0.073 4.543 4.470 0.000 0.000 0.203 115 S C 0.428 174.998 174.600 -0.050 0.000 0.762 115 S CA -0.478 57.687 58.200 -0.059 0.000 1.503 115 S CB 0.023 63.193 63.200 -0.049 0.000 0.926 115 S HN 0.296 nan 8.310 nan 0.000 0.380 116 K N 2.157 122.530 120.400 -0.045 0.000 2.363 116 K HA 0.674 4.994 4.320 0.000 0.000 0.240 116 K C -1.102 175.472 176.600 -0.044 0.000 1.169 116 K CA 0.040 56.306 56.287 -0.036 0.000 1.131 116 K CB -0.121 32.367 32.500 -0.020 0.000 1.771 116 K HN 0.567 nan 8.250 nan 0.000 0.380 117 L N 0.416 121.604 121.223 -0.059 0.000 2.731 117 L HA 0.279 4.619 4.340 0.000 0.000 0.256 117 L C 1.316 178.131 176.870 -0.091 0.000 0.947 117 L CA -0.759 54.034 54.840 -0.078 0.000 0.914 117 L CB 1.821 43.834 42.059 -0.078 0.000 1.470 117 L HN 0.252 nan 8.230 nan 0.000 0.421 118 R N 0.167 120.602 120.500 -0.108 0.000 2.103 118 R HA -0.165 4.175 4.340 0.000 0.000 0.234 118 R C 0.008 176.206 176.300 -0.169 0.000 1.132 118 R CA 1.806 57.833 56.100 -0.121 0.000 0.925 118 R CB -0.094 30.134 30.300 -0.120 0.000 0.842 118 R HN 0.507 nan 8.270 nan 0.000 0.430 119 D N 1.518 121.802 120.400 -0.194 0.000 2.456 119 D HA 0.132 4.772 4.640 0.000 0.000 0.219 119 D C -2.344 173.865 176.300 -0.151 0.000 1.126 119 D CA -2.184 51.657 54.000 -0.265 0.000 0.890 119 D CB 0.872 41.497 40.800 -0.292 0.000 1.025 119 D HN 0.017 nan 8.370 nan 0.000 0.511 120 P HA 0.155 nan 4.420 nan 0.000 0.279 120 P C -1.018 176.255 177.300 -0.044 0.000 1.318 120 P CA -0.223 62.830 63.100 -0.077 0.000 0.819 120 P CB 0.646 32.301 31.700 -0.074 0.000 0.927 121 Q N 1.822 121.617 119.800 -0.008 0.000 2.676 121 Q HA 0.077 4.417 4.340 0.000 0.000 0.223 121 Q C -0.405 175.661 176.000 0.110 0.000 0.807 121 Q CA -0.340 55.487 55.803 0.040 0.000 1.097 121 Q CB 0.950 29.710 28.738 0.036 0.000 1.602 121 Q HN 0.665 nan 8.270 nan 0.000 0.514 122 H N 0.761 119.838 119.070 0.012 0.000 2.861 122 H HA -0.116 4.440 4.556 0.000 0.000 0.391 122 H C 0.642 175.992 175.328 0.036 0.000 1.601 122 H CA 0.792 56.853 56.048 0.022 0.000 1.467 122 H CB 0.862 30.637 29.762 0.022 0.000 1.500 122 H HN 0.675 nan 8.280 nan 0.000 0.594 123 D N 0.292 120.676 120.400 -0.027 0.000 2.363 123 D HA -0.038 4.602 4.640 0.000 0.000 0.226 123 D C 1.570 177.838 176.300 -0.052 0.000 1.020 123 D CA 0.377 54.340 54.000 -0.061 0.000 0.892 123 D CB 0.080 40.802 40.800 -0.130 0.000 0.900 123 D HN 0.361 nan 8.370 nan 0.000 0.531 124 L N -0.275 120.923 121.223 -0.041 0.000 2.071 124 L HA 0.008 4.348 4.340 0.000 0.000 0.201 124 L C 1.602 178.498 176.870 0.043 0.000 1.076 124 L CA 0.740 55.581 54.840 0.001 0.000 0.755 124 L CB -0.277 41.795 42.059 0.023 0.000 0.915 124 L HN -0.003 nan 8.230 nan 0.000 0.445 125 D N -0.113 120.325 120.400 0.064 0.000 2.392 125 D HA -0.082 4.558 4.640 0.000 0.000 0.228 125 D C 1.894 178.238 176.300 0.073 0.000 1.003 125 D CA 0.649 54.688 54.000 0.065 0.000 0.917 125 D CB 0.312 41.152 40.800 0.067 0.000 0.890 125 D HN 0.335 nan 8.370 nan 0.000 0.532 126 R N 0.076 120.623 120.500 0.079 0.000 1.906 126 R HA 0.100 4.440 4.340 0.000 0.000 0.186 126 R C 0.748 177.121 176.300 0.122 0.000 1.615 126 R CA 0.011 56.172 56.100 0.101 0.000 1.265 126 R CB -0.322 30.037 30.300 0.099 0.000 0.976 126 R HN -0.025 nan 8.270 nan 0.000 0.487 127 V N 1.652 121.639 119.914 0.122 0.000 2.479 127 V HA 0.112 4.232 4.120 0.000 0.000 0.281 127 V C 0.504 176.674 176.094 0.127 0.000 1.031 127 V CA -0.186 62.208 62.300 0.158 0.000 1.038 127 V CB 1.136 33.055 31.823 0.159 0.000 0.981 127 V HN 0.380 nan 8.190 nan 0.000 0.478 128 K N 2.820 123.306 120.400 0.143 0.000 1.995 128 K HA 0.063 4.383 4.320 0.000 0.000 0.207 128 K C 0.826 177.505 176.600 0.130 0.000 1.041 128 K CA 0.777 57.130 56.287 0.109 0.000 0.942 128 K CB -0.031 32.519 32.500 0.083 0.000 0.731 128 K HN 0.590 nan 8.250 nan 0.000 0.439 129 K N 1.910 122.438 120.400 0.213 0.000 2.312 129 K HA 0.097 4.417 4.320 0.000 0.000 0.287 129 K C -2.313 174.400 176.600 0.188 0.000 1.062 129 K CA -2.075 54.315 56.287 0.172 0.000 0.934 129 K CB 1.109 33.711 32.500 0.170 0.000 1.027 129 K HN -0.227 nan 8.250 nan 0.000 0.478 130 P HA -0.316 nan 4.420 nan 0.000 0.217 130 P C 0.355 177.694 177.300 0.064 0.000 0.848 130 P CA 1.709 64.850 63.100 0.068 0.000 1.049 130 P CB -0.006 31.713 31.700 0.031 0.000 0.690 131 E N -0.878 119.315 120.200 -0.012 0.000 2.401 131 E HA -0.214 4.136 4.350 0.000 0.000 0.204 131 E C -0.168 176.267 176.600 -0.275 0.000 1.036 131 E CA 1.027 57.349 56.400 -0.130 0.000 0.856 131 E CB -0.809 28.783 29.700 -0.180 0.000 0.770 131 E HN 0.423 nan 8.360 nan 0.000 0.527 132 W N 0.116 121.473 121.300 0.095 0.000 2.606 132 W HA 0.525 5.185 4.660 0.000 0.000 0.332 132 W C -0.758 175.866 176.519 0.174 0.000 1.052 132 W CA -0.995 56.432 57.345 0.137 0.000 1.223 132 W CB 1.976 31.553 29.460 0.195 0.000 1.383 132 W HN -0.215 nan 8.180 nan 0.000 0.524 133 V N 5.842 126.038 119.914 0.469 0.000 2.610 133 V HA 0.542 4.662 4.120 0.000 0.000 0.298 133 V C -1.161 175.093 176.094 0.267 0.000 1.067 133 V CA -0.699 61.794 62.300 0.322 0.000 0.894 133 V CB 0.818 32.786 31.823 0.243 0.000 1.015 133 V HN 0.514 nan 8.190 nan 0.000 0.432 134 I N 7.649 128.297 120.570 0.131 0.000 2.474 134 I HA 0.725 4.895 4.170 0.000 0.000 0.294 134 I C -1.151 174.882 176.117 -0.140 0.000 1.005 134 I CA -0.870 60.375 61.300 -0.092 0.000 1.113 134 I CB 1.922 39.603 38.000 -0.532 0.000 1.289 134 I HN 0.596 nan 8.210 nan 0.000 0.436 135 L N 4.431 125.608 121.223 -0.076 0.000 2.710 135 L HA 0.496 4.836 4.340 0.000 0.000 0.260 135 L C -0.616 176.234 176.870 -0.033 0.000 0.993 135 L CA -0.916 53.891 54.840 -0.056 0.000 0.877 135 L CB 0.519 42.582 42.059 0.007 0.000 1.461 135 L HN 0.140 nan 8.230 nan 0.000 0.413 136 V N 1.316 121.209 119.914 -0.035 0.000 2.557 136 V HA 0.285 4.405 4.120 0.000 0.000 0.301 136 V C 1.485 177.536 176.094 -0.072 0.000 1.026 136 V CA 0.955 63.244 62.300 -0.017 0.000 1.137 136 V CB 0.719 32.561 31.823 0.031 0.000 0.917 136 V HN 1.033 nan 8.190 nan 0.000 0.484 137 G N 4.734 113.404 108.800 -0.216 0.000 3.392 137 G HA2 0.356 4.316 3.960 0.000 0.000 0.247 137 G HA3 0.356 4.316 3.960 0.000 0.000 0.247 137 G C -0.140 174.635 174.900 -0.208 0.000 1.161 137 G CA 0.024 44.839 45.100 -0.476 0.000 1.739 137 G HN 0.492 nan 8.290 nan 0.000 0.619 138 V N -0.673 119.180 119.914 -0.101 0.000 2.876 138 V HA 0.315 4.435 4.120 0.000 0.000 0.312 138 V C -0.198 175.844 176.094 -0.087 0.000 1.085 138 V CA -1.115 61.143 62.300 -0.069 0.000 0.945 138 V CB 2.154 33.951 31.823 -0.042 0.000 1.017 138 V HN 0.144 nan 8.190 nan 0.000 0.428 139 C N 4.417 123.679 119.300 -0.064 0.000 2.203 139 C HA 0.308 4.768 4.460 0.000 0.000 0.413 139 C C 2.133 177.174 174.990 0.084 0.000 1.054 139 C CA 0.260 59.240 59.018 -0.063 0.000 1.496 139 C CB -1.896 25.833 27.740 -0.018 0.000 1.573 139 C HN 1.220 nan 8.230 nan 0.000 0.498 140 T N 0.318 114.919 114.554 0.077 0.000 2.563 140 T HA -0.468 3.882 4.350 0.000 0.000 0.218 140 T C 1.567 176.359 174.700 0.153 0.000 1.379 140 T CA 2.430 64.594 62.100 0.106 0.000 1.045 140 T CB -1.590 67.367 68.868 0.147 0.000 0.788 140 T HN 0.897 nan 8.240 nan 0.000 0.483 141 H N 1.756 120.884 119.070 0.097 0.000 2.079 141 H HA -0.186 4.370 4.556 0.000 0.000 0.202 141 H C 0.699 176.052 175.328 0.041 0.000 1.107 141 H CA 2.172 58.264 56.048 0.074 0.000 1.569 141 H CB -0.333 29.496 29.762 0.112 0.000 1.914 141 H HN 0.508 nan 8.280 nan 0.000 0.843 142 L N 0.290 121.504 121.223 -0.015 0.000 2.669 142 L HA 0.255 4.595 4.340 0.000 0.000 0.273 142 L C 0.705 177.570 176.870 -0.009 0.000 1.441 142 L CA 0.136 54.916 54.840 -0.101 0.000 0.745 142 L CB 1.482 43.392 42.059 -0.248 0.000 1.044 142 L HN 0.900 nan 8.230 nan 0.000 0.523 143 G N -0.283 108.525 108.800 0.013 0.000 2.523 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.271 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.271 143 G C 0.139 175.046 174.900 0.012 0.000 1.146 143 G CA -0.448 44.653 45.100 0.003 0.000 0.961 143 G HN 0.568 nan 8.290 nan 0.000 0.549 144 c N -2.166 116.431 118.600 -0.004 0.000 0.168 144 c HA 0.052 4.622 4.570 0.000 0.000 0.017 144 c C 0.788 174.872 174.090 -0.009 0.000 0.171 144 c CA -0.030 56.293 56.329 -0.010 0.000 0.499 144 c CB -1.594 40.912 42.510 -0.008 0.000 3.212 144 c HN 1.661 nan 8.230 nan 0.000 1.118 145 V N 5.480 125.394 119.914 -0.000 0.000 2.350 145 V HA 0.387 4.507 4.120 0.000 0.000 0.276 145 V C -1.254 174.895 176.094 0.090 0.000 1.028 145 V CA -0.866 61.452 62.300 0.030 0.000 0.860 145 V CB 1.397 33.235 31.823 0.024 0.000 0.990 145 V HN 0.804 nan 8.190 nan 0.000 0.453 146 P HA 0.390 nan 4.420 nan 0.000 0.274 146 P C -0.736 176.746 177.300 0.304 0.000 1.264 146 P CA -0.162 63.078 63.100 0.234 0.000 0.795 146 P CB 0.495 32.373 31.700 0.297 0.000 1.064 147 I N -1.134 119.596 120.570 0.266 0.000 2.637 147 I HA 0.442 4.612 4.170 0.000 0.000 0.285 147 I C -0.187 175.994 176.117 0.107 0.000 1.222 147 I CA -0.695 60.716 61.300 0.185 0.000 1.067 147 I CB 1.658 39.776 38.000 0.197 0.000 1.279 147 I HN 0.289 nan 8.210 nan 0.000 0.441 148 A N 4.191 126.910 122.820 -0.167 0.000 2.517 148 A HA 0.700 5.020 4.320 0.000 0.000 0.280 148 A C 0.747 178.178 177.584 -0.255 0.000 1.353 148 A CA 0.302 52.070 52.037 -0.448 0.000 0.907 148 A CB 0.516 18.729 19.000 -1.312 0.000 1.495 148 A HN 0.972 nan 8.150 nan 0.000 0.506 149 N N -2.503 116.021 118.700 -0.293 0.000 2.430 149 N HA -0.216 4.524 4.740 0.000 0.000 0.206 149 N C 0.329 175.781 175.510 -0.097 0.000 1.257 149 N CA 1.294 54.244 53.050 -0.167 0.000 2.683 149 N CB -1.100 37.312 38.487 -0.125 0.000 0.842 149 N HN 1.074 nan 8.380 nan 0.000 0.455 150 S N -0.602 115.059 115.700 -0.064 0.000 2.745 150 S HA 0.918 5.388 4.470 0.000 0.000 0.306 150 S C 0.256 174.830 174.600 -0.042 0.000 1.137 150 S CA 0.213 58.380 58.200 -0.055 0.000 0.900 150 S CB 2.991 66.154 63.200 -0.061 0.000 1.176 150 S HN 1.058 nan 8.310 nan 0.000 0.520 151 G N 0.595 109.329 108.800 -0.110 0.000 2.306 151 G HA2 0.028 3.988 3.960 0.000 0.000 0.262 151 G HA3 0.028 3.988 3.960 0.000 0.000 0.262 151 G C -0.683 174.099 174.900 -0.196 0.000 1.263 151 G CA 0.145 45.136 45.100 -0.180 0.000 1.088 151 G HN 0.623 nan 8.290 nan 0.000 0.489 152 D N -0.433 119.793 120.400 -0.290 0.000 2.234 152 D HA 0.197 4.837 4.640 0.000 0.000 0.205 152 D C 1.370 177.380 176.300 -0.483 0.000 0.962 152 D CA 1.369 55.117 54.000 -0.420 0.000 0.855 152 D CB -0.039 40.390 40.800 -0.619 0.000 0.951 152 D HN 0.197 nan 8.370 nan 0.000 0.500 153 F N -1.112 118.770 119.950 -0.112 0.000 2.805 153 F HA 0.361 4.888 4.527 0.000 0.000 0.317 153 F C 1.678 177.475 175.800 -0.005 0.000 1.146 153 F CA -0.403 57.577 58.000 -0.033 0.000 1.265 153 F CB 0.669 39.680 39.000 0.019 0.000 0.992 153 F HN -0.054 nan 8.300 nan 0.000 0.511 154 G N 0.391 109.236 108.800 0.075 0.000 2.216 154 G HA2 -0.355 3.605 3.960 0.000 0.000 0.269 154 G HA3 -0.355 3.605 3.960 0.000 0.000 0.269 154 G C 1.236 176.159 174.900 0.038 0.000 0.981 154 G CA 0.552 45.669 45.100 0.028 0.000 0.658 154 G HN 0.706 nan 8.290 nan 0.000 0.539 155 G N -0.686 108.201 108.800 0.145 0.000 3.056 155 G HA2 0.481 4.441 3.960 0.000 0.000 0.175 155 G HA3 0.481 4.441 3.960 0.000 0.000 0.175 155 G C 0.506 175.420 174.900 0.024 0.000 1.894 155 G CA 0.513 45.704 45.100 0.152 0.000 0.910 155 G HN 0.343 nan 8.290 nan 0.000 0.462 156 Y N -2.344 118.060 120.300 0.172 0.000 2.780 156 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 156 Y C -0.890 175.237 175.900 0.379 0.000 1.216 156 Y CA -1.109 57.093 58.100 0.170 0.000 1.245 156 Y CB 0.953 39.459 38.460 0.077 0.000 1.492 156 Y HN 0.370 nan 8.280 nan 0.000 0.660 157 Y N -0.024 120.501 120.300 0.375 0.000 2.226 157 Y HA 0.236 4.786 4.550 0.000 0.000 0.314 157 Y C -1.594 174.451 175.900 0.242 0.000 1.268 157 Y CA -1.591 56.707 58.100 0.330 0.000 1.271 157 Y CB 0.301 38.923 38.460 0.269 0.000 1.294 157 Y HN 0.771 nan 8.280 nan 0.000 0.392 158 C N 10.285 129.496 119.300 -0.148 0.000 2.192 158 C HA 0.434 4.894 4.460 0.000 0.000 0.337 158 C C -1.118 173.559 174.990 -0.522 0.000 1.103 158 C CA -1.761 57.133 59.018 -0.207 0.000 1.581 158 C CB -0.399 27.346 27.740 0.009 0.000 2.070 158 C HN 0.682 nan 8.230 nan 0.000 0.485 159 P HA -0.023 nan 4.420 nan 0.000 0.242 159 P C 1.268 178.411 177.300 -0.261 0.000 1.198 159 P CA 0.822 63.654 63.100 -0.447 0.000 0.756 159 P CB -0.199 31.404 31.700 -0.162 0.000 0.911 160 c N -1.363 117.072 118.600 -0.274 0.000 2.500 160 c HA -0.005 4.565 4.570 0.000 0.000 0.279 160 c C 2.101 175.830 174.090 -0.601 0.000 1.288 160 c CA 1.049 57.136 56.329 -0.403 0.000 1.710 160 c CB -1.633 40.640 42.510 -0.395 0.000 2.052 160 c HN 0.411 nan 8.230 nan 0.000 0.488 161 H N -2.189 116.875 119.070 -0.011 0.000 3.398 161 H HA 0.318 4.874 4.556 0.000 0.000 0.260 161 H C 1.553 176.856 175.328 -0.042 0.000 1.189 161 H CA 0.719 56.780 56.048 0.021 0.000 1.145 161 H CB 0.551 30.391 29.762 0.131 0.000 1.599 161 H HN 0.426 nan 8.280 nan 0.000 0.615 162 G N 0.519 109.280 108.800 -0.066 0.000 2.279 162 G HA2 -0.330 3.630 3.960 0.000 0.000 0.223 162 G HA3 -0.330 3.630 3.960 0.000 0.000 0.223 162 G C 0.435 175.158 174.900 -0.294 0.000 1.015 162 G CA 0.011 45.033 45.100 -0.130 0.000 0.621 162 G HN 0.266 nan 8.290 nan 0.000 0.506 163 S N 2.845 118.454 115.700 -0.153 0.000 3.480 163 S HA 0.109 4.579 4.470 0.000 0.000 0.411 163 S C 0.278 174.809 174.600 -0.114 0.000 1.164 163 S CA 0.306 58.404 58.200 -0.172 0.000 1.084 163 S CB -0.177 63.004 63.200 -0.031 0.000 0.759 163 S HN 0.449 nan 8.310 nan 0.000 0.515 164 H N 2.935 122.016 119.070 0.018 0.000 2.668 164 H HA 0.223 4.779 4.556 0.000 0.000 0.303 164 H C -0.649 174.579 175.328 -0.166 0.000 1.074 164 H CA -0.065 56.065 56.048 0.136 0.000 1.406 164 H CB 0.225 30.113 29.762 0.210 0.000 1.442 164 H HN 0.512 nan 8.280 nan 0.000 0.482 165 Y N 2.388 122.830 120.300 0.236 0.000 2.342 165 Y HA 0.069 4.619 4.550 0.000 0.000 0.338 165 Y C 0.720 176.742 175.900 0.203 0.000 0.965 165 Y CA -1.090 57.086 58.100 0.126 0.000 1.159 165 Y CB 0.653 39.163 38.460 0.085 0.000 1.157 165 Y HN 0.630 nan 8.280 nan 0.000 0.486 166 D N 1.205 121.700 120.400 0.159 0.000 2.325 166 D HA 0.165 4.805 4.640 0.000 0.000 0.237 166 D C 0.411 176.908 176.300 0.329 0.000 1.328 166 D CA -0.296 53.828 54.000 0.206 0.000 0.918 166 D CB 0.708 41.558 40.800 0.083 0.000 1.156 166 D HN 0.513 nan 8.370 nan 0.000 0.485 167 A N -0.565 122.411 122.820 0.260 0.000 3.019 167 A HA 0.346 4.666 4.320 0.000 0.000 0.262 167 A C 0.969 178.688 177.584 0.224 0.000 1.509 167 A CA 0.042 52.230 52.037 0.252 0.000 1.159 167 A CB -1.005 18.069 19.000 0.123 0.000 1.042 167 A HN 0.417 nan 8.150 nan 0.000 0.641 168 S N -0.843 114.993 115.700 0.227 0.000 2.760 168 S HA 0.381 4.851 4.470 0.000 0.000 0.263 168 S C 0.810 175.490 174.600 0.133 0.000 1.007 168 S CA 1.131 59.427 58.200 0.160 0.000 1.358 168 S CB -0.233 63.039 63.200 0.120 0.000 1.228 168 S HN 2.035 nan 8.310 nan 0.000 0.684 169 G N 2.152 111.024 108.800 0.120 0.000 2.303 169 G HA2 -0.170 3.790 3.960 0.000 0.000 0.260 169 G HA3 -0.170 3.790 3.960 0.000 0.000 0.260 169 G C -0.368 174.603 174.900 0.119 0.000 1.106 169 G CA 0.020 45.148 45.100 0.047 0.000 0.900 169 G HN 0.574 nan 8.290 nan 0.000 0.495 170 R N -1.222 119.368 120.500 0.149 0.000 2.740 170 R HA 0.614 4.954 4.340 0.000 0.000 0.273 170 R C -0.410 175.845 176.300 -0.076 0.000 0.998 170 R CA -1.151 54.993 56.100 0.074 0.000 0.900 170 R CB 1.606 31.915 30.300 0.014 0.000 1.223 170 R HN 0.280 nan 8.270 nan 0.000 0.466 171 I N 1.675 122.110 120.570 -0.225 0.000 2.575 171 I HA 0.132 4.302 4.170 0.000 0.000 0.285 171 I C 0.495 176.367 176.117 -0.408 0.000 1.085 171 I CA 0.485 61.459 61.300 -0.543 0.000 1.403 171 I CB 0.474 38.235 38.000 -0.398 0.000 1.409 171 I HN 0.595 nan 8.210 nan 0.000 0.557 172 R N 4.693 124.904 120.500 -0.482 0.000 3.255 172 R HA 0.253 4.593 4.340 0.000 0.000 0.151 172 R C -0.160 175.982 176.300 -0.263 0.000 1.600 172 R CA -0.138 55.673 56.100 -0.481 0.000 1.255 172 R CB -0.454 29.199 30.300 -1.078 0.000 1.317 172 R HN 0.516 nan 8.270 nan 0.000 0.467 173 K N 1.128 121.455 120.400 -0.121 0.000 2.354 173 K HA 0.444 4.764 4.320 0.000 0.000 0.257 173 K C -0.748 175.859 176.600 0.013 0.000 1.062 173 K CA 0.021 56.374 56.287 0.110 0.000 0.971 173 K CB 0.657 33.450 32.500 0.487 0.000 1.305 173 K HN 0.485 nan 8.250 nan 0.000 0.449 174 G N 3.048 111.807 108.800 -0.068 0.000 2.345 174 G HA2 0.019 3.979 3.960 0.000 0.000 0.285 174 G HA3 0.019 3.979 3.960 0.000 0.000 0.285 174 G C -2.638 172.174 174.900 -0.145 0.000 1.297 174 G CA -0.787 44.248 45.100 -0.109 0.000 0.875 174 G HN 0.326 nan 8.290 nan 0.000 0.506 175 P HA 0.228 nan 4.420 nan 0.000 0.213 175 P C 1.257 178.298 177.300 -0.432 0.000 1.176 175 P CA 1.490 64.420 63.100 -0.282 0.000 0.894 175 P CB -0.350 31.168 31.700 -0.304 0.000 0.771 176 A N 2.476 124.856 122.820 -0.734 0.000 2.608 176 A HA -0.050 4.270 4.320 0.000 0.000 0.247 176 A C -1.102 176.381 177.584 -0.169 0.000 0.972 176 A CA 0.066 51.782 52.037 -0.536 0.000 0.838 176 A CB -1.164 17.768 19.000 -0.114 0.000 0.856 176 A HN 0.294 nan 8.150 nan 0.000 0.478 177 P HA -0.001 nan 4.420 nan 0.000 0.251 177 P C 0.506 177.903 177.300 0.162 0.000 1.289 177 P CA 0.261 63.422 63.100 0.103 0.000 0.676 177 P CB -0.103 31.723 31.700 0.209 0.000 1.294 178 Y N 0.083 120.403 120.300 0.033 0.000 2.492 178 Y HA -0.096 4.454 4.550 0.000 0.000 0.355 178 Y C 1.699 177.655 175.900 0.093 0.000 1.259 178 Y CA 0.884 59.013 58.100 0.049 0.000 1.489 178 Y CB -0.860 37.633 38.460 0.055 0.000 1.338 178 Y HN 0.156 nan 8.280 nan 0.000 0.702 179 N N 0.342 119.192 118.700 0.250 0.000 2.495 179 N HA 0.231 4.971 4.740 0.000 0.000 0.280 179 N C -0.868 174.783 175.510 0.236 0.000 1.168 179 N CA -0.677 52.517 53.050 0.241 0.000 0.978 179 N CB 0.598 39.168 38.487 0.138 0.000 1.191 179 N HN 0.438 nan 8.380 nan 0.000 0.497 180 L N 0.977 122.313 121.223 0.189 0.000 2.771 180 L HA -0.105 4.235 4.340 0.000 0.000 0.278 180 L C 1.288 178.189 176.870 0.052 0.000 1.175 180 L CA 0.466 55.320 54.840 0.022 0.000 0.973 180 L CB -0.495 41.480 42.059 -0.140 0.000 1.286 180 L HN 0.491 nan 8.230 nan 0.000 0.481 181 E N 2.863 123.097 120.200 0.057 0.000 2.829 181 E HA -0.033 4.317 4.350 0.000 0.000 0.264 181 E C -0.929 175.699 176.600 0.046 0.000 0.922 181 E CA -0.129 56.308 56.400 0.063 0.000 0.960 181 E CB 0.632 30.360 29.700 0.046 0.000 0.918 181 E HN 0.329 nan 8.360 nan 0.000 0.497 182 V N 7.654 127.603 119.914 0.059 0.000 2.398 182 V HA 0.374 4.494 4.120 0.000 0.000 0.286 182 V C -1.550 174.566 176.094 0.035 0.000 1.026 182 V CA -1.327 60.993 62.300 0.034 0.000 0.868 182 V CB 1.127 32.995 31.823 0.075 0.000 0.982 182 V HN 0.784 nan 8.190 nan 0.000 0.443 183 P HA 0.382 nan 4.420 nan 0.000 0.279 183 P C -0.487 176.845 177.300 0.053 0.000 1.276 183 P CA -0.361 62.720 63.100 -0.032 0.000 0.801 183 P CB 0.960 32.499 31.700 -0.268 0.000 1.127 184 T N 0.918 115.533 114.554 0.102 0.000 2.845 184 T HA 0.567 4.917 4.350 0.000 0.000 0.288 184 T C -0.378 174.454 174.700 0.221 0.000 0.980 184 T CA 0.046 62.254 62.100 0.179 0.000 1.071 184 T CB -0.061 68.871 68.868 0.107 0.000 0.941 184 T HN 0.546 nan 8.240 nan 0.000 0.487 185 Y N -0.032 120.164 120.300 -0.174 0.000 2.732 185 Y HA 0.636 5.186 4.550 0.000 0.000 0.342 185 Y C -1.147 174.594 175.900 -0.266 0.000 1.203 185 Y CA -1.476 56.470 58.100 -0.257 0.000 1.092 185 Y CB 0.881 39.117 38.460 -0.374 0.000 1.345 185 Y HN 0.321 nan 8.280 nan 0.000 0.458 186 Q N 0.535 120.097 119.800 -0.396 0.000 3.249 186 Q HA 0.586 4.926 4.340 0.000 0.000 0.356 186 Q C -1.781 173.890 176.000 -0.548 0.000 0.851 186 Q CA -0.790 54.752 55.803 -0.436 0.000 0.846 186 Q CB 2.131 30.756 28.738 -0.187 0.000 1.530 186 Q HN 0.697 nan 8.270 nan 0.000 0.443 187 F N -0.080 119.774 119.950 -0.161 0.000 2.629 187 F HA 0.622 5.149 4.527 0.000 0.000 0.316 187 F C -0.764 174.971 175.800 -0.108 0.000 1.081 187 F CA -0.852 57.062 58.000 -0.144 0.000 0.954 187 F CB 2.142 41.052 39.000 -0.149 0.000 1.337 187 F HN 0.187 nan 8.300 nan 0.000 0.474 188 V N 0.456 120.479 119.914 0.183 0.000 2.663 188 V HA 0.855 4.975 4.120 0.000 0.000 0.286 188 V C -0.345 175.770 176.094 0.035 0.000 1.085 188 V CA -0.447 61.891 62.300 0.063 0.000 0.916 188 V CB 0.540 32.374 31.823 0.019 0.000 1.039 188 V HN 1.550 nan 8.190 nan 0.000 0.453 189 G N 4.133 112.936 108.800 0.004 0.000 2.660 189 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 189 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 189 G C -0.063 174.808 174.900 -0.048 0.000 1.345 189 G CA 0.250 45.340 45.100 -0.017 0.000 0.877 189 G HN 1.621 nan 8.290 nan 0.000 0.549 190 D N 0.150 120.528 120.400 -0.037 0.000 2.395 190 D HA 0.207 4.847 4.640 0.000 0.000 0.226 190 D C 0.651 176.938 176.300 -0.021 0.000 1.146 190 D CA 0.899 54.873 54.000 -0.043 0.000 0.830 190 D CB 0.133 40.923 40.800 -0.017 0.000 0.958 190 D HN 0.815 nan 8.370 nan 0.000 0.501 191 D N -0.444 119.937 120.400 -0.031 0.000 3.137 191 D HA 0.023 4.663 4.640 0.000 0.000 0.308 191 D C -0.491 175.782 176.300 -0.044 0.000 1.531 191 D CA -0.270 53.718 54.000 -0.021 0.000 0.899 191 D CB -0.938 39.881 40.800 0.032 0.000 1.670 191 D HN 0.156 nan 8.370 nan 0.000 0.425 192 L N 0.771 121.974 121.223 -0.033 0.000 2.408 192 L HA 0.740 5.080 4.340 0.000 0.000 0.268 192 L C -0.998 175.875 176.870 0.005 0.000 0.986 192 L CA -1.249 53.571 54.840 -0.034 0.000 0.820 192 L CB 2.742 44.790 42.059 -0.019 0.000 1.303 192 L HN -0.017 nan 8.230 nan 0.000 0.411 193 V N 3.928 123.769 119.914 -0.121 0.000 2.760 193 V HA 0.647 4.767 4.120 0.000 0.000 0.309 193 V C -1.251 174.695 176.094 -0.246 0.000 1.077 193 V CA -0.385 61.770 62.300 -0.241 0.000 0.910 193 V CB 2.602 34.183 31.823 -0.403 0.000 1.008 193 V HN 0.419 nan 8.190 nan 0.000 0.424 194 V N 6.739 126.514 119.914 -0.230 0.000 2.444 194 V HA 0.522 4.642 4.120 0.000 0.000 0.294 194 V C -0.485 175.496 176.094 -0.188 0.000 1.022 194 V CA -0.500 61.687 62.300 -0.189 0.000 0.850 194 V CB 2.055 33.807 31.823 -0.117 0.000 0.992 194 V HN 0.691 nan 8.190 nan 0.000 0.426 195 V N 4.696 124.446 119.914 -0.273 0.000 2.334 195 V HA 0.983 5.103 4.120 0.000 0.000 0.281 195 V C 0.562 176.539 176.094 -0.195 0.000 1.016 195 V CA 0.432 62.517 62.300 -0.358 0.000 0.832 195 V CB 0.682 32.017 31.823 -0.814 0.000 0.999 195 V HN 1.190 nan 8.190 nan 0.000 0.439 196 G N 0.000 108.796 108.800 -0.007 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.202 45.100 0.169 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925