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 3l75_1_E 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 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 H N 1.429 120.502 119.070 0.006 0.000 2.489 2 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 2 H C 1.289 176.622 175.328 0.008 0.000 1.082 2 H CA 2.165 58.217 56.048 0.007 0.000 1.295 2 H CB -0.406 29.360 29.762 0.008 0.000 1.380 2 H HN 0.782 nan 8.280 nan 0.000 0.548 3 N N 1.299 119.605 118.700 -0.656 0.000 2.205 3 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 3 N C 0.518 175.923 175.510 -0.175 0.000 1.015 3 N CA 1.233 54.015 53.050 -0.447 0.000 0.862 3 N CB -0.149 38.121 38.487 -0.362 0.000 0.986 3 N HN 0.448 nan 8.380 nan 0.000 0.429 4 D N 0.887 121.219 120.400 -0.115 0.000 2.338 4 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 4 D C -0.051 176.234 176.300 -0.024 0.000 1.095 4 D CA 0.189 54.157 54.000 -0.053 0.000 0.888 4 D CB 0.305 41.084 40.800 -0.036 0.000 0.899 4 D HN -0.024 nan 8.370 nan 0.000 0.525 5 V N 0.723 120.627 119.914 -0.016 0.000 2.513 5 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 5 V C 0.333 176.438 176.094 0.018 0.000 1.035 5 V CA -0.489 61.819 62.300 0.014 0.000 0.889 5 V CB 1.987 33.837 31.823 0.045 0.000 0.988 5 V HN 0.126 nan 8.190 nan 0.000 0.440 6 T N 1.008 115.574 114.554 0.020 0.000 2.916 6 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 6 T C -0.714 174.008 174.700 0.037 0.000 1.119 6 T CA -0.732 61.383 62.100 0.026 0.000 1.008 6 T CB 1.532 70.408 68.868 0.013 0.000 1.129 6 T HN 0.244 nan 8.240 nan 0.000 0.480 7 V N 3.744 123.694 119.914 0.060 0.000 2.585 7 V HA 0.240 4.360 4.120 -0.000 0.000 0.296 7 V C -1.463 174.661 176.094 0.051 0.000 1.035 7 V CA -0.819 61.538 62.300 0.095 0.000 1.084 7 V CB -0.116 31.799 31.823 0.153 0.000 0.953 7 V HN 0.835 nan 8.190 nan 0.000 0.483 8 P HA 0.128 nan 4.420 nan 0.000 0.280 8 P C -0.810 176.379 177.300 -0.186 0.000 1.278 8 P CA -0.396 62.616 63.100 -0.146 0.000 0.787 8 P CB 0.328 31.861 31.700 -0.277 0.000 1.163 9 D N -0.698 119.566 120.400 -0.226 0.000 2.274 9 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 9 D C -0.855 175.308 176.300 -0.228 0.000 1.104 9 D CA -0.173 53.748 54.000 -0.131 0.000 0.840 9 D CB -0.085 40.675 40.800 -0.067 0.000 1.100 9 D HN 0.129 nan 8.370 nan 0.000 0.477 10 F N 2.096 122.110 119.950 0.106 0.000 2.837 10 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 10 F C 1.889 177.774 175.800 0.143 0.000 1.161 10 F CA -0.300 57.824 58.000 0.205 0.000 1.353 10 F CB 0.339 39.443 39.000 0.172 0.000 0.951 10 F HN 0.290 nan 8.300 nan 0.000 0.508 11 S N 0.379 116.165 115.700 0.144 0.000 2.402 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 11 S C 2.333 176.916 174.600 -0.028 0.000 1.021 11 S CA 1.005 59.241 58.200 0.059 0.000 0.974 11 S CB -0.174 63.030 63.200 0.008 0.000 0.800 11 S HN 0.454 nan 8.310 nan 0.000 0.484 12 A N -0.159 122.553 122.820 -0.179 0.000 2.248 12 A HA 0.070 4.390 4.320 -0.000 0.000 0.210 12 A C 1.207 178.454 177.584 -0.562 0.000 1.174 12 A CA 0.839 52.611 52.037 -0.441 0.000 0.750 12 A CB -0.461 18.124 19.000 -0.692 0.000 0.780 12 A HN 0.616 nan 8.150 nan 0.000 0.478 13 Y N -1.606 118.754 120.300 0.099 0.000 2.494 13 Y HA 0.277 4.827 4.550 -0.000 0.000 0.271 13 Y C 0.967 176.906 175.900 0.066 0.000 1.113 13 Y CA -0.853 57.305 58.100 0.097 0.000 1.240 13 Y CB 0.084 38.642 38.460 0.163 0.000 1.268 13 Y HN 0.029 nan 8.280 nan 0.000 0.510 14 R N 2.154 122.784 120.500 0.217 0.000 2.698 14 R HA 0.112 4.452 4.340 -0.000 0.000 0.266 14 R C 0.158 176.498 176.300 0.067 0.000 1.026 14 R CA -0.074 56.099 56.100 0.122 0.000 1.102 14 R CB 0.405 30.768 30.300 0.105 0.000 0.978 14 R HN 0.115 nan 8.270 nan 0.000 0.436 15 R N 1.896 122.420 120.500 0.040 0.000 2.643 15 R HA -0.087 4.253 4.340 -0.000 0.000 0.270 15 R C 1.352 177.653 176.300 0.002 0.000 1.061 15 R CA -0.133 55.974 56.100 0.012 0.000 1.107 15 R CB 0.467 30.766 30.300 -0.001 0.000 0.999 15 R HN 0.748 nan 8.270 nan 0.000 0.460 16 E N 2.041 122.232 120.200 -0.014 0.000 2.086 16 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 16 E C 0.407 176.999 176.600 -0.013 0.000 1.027 16 E CA 1.929 58.319 56.400 -0.017 0.000 0.830 16 E CB 0.113 29.794 29.700 -0.032 0.000 0.751 16 E HN 0.517 nan 8.360 nan 0.000 0.456 17 D N -0.103 120.286 120.400 -0.018 0.000 2.378 17 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 17 D C 1.406 177.703 176.300 -0.005 0.000 0.980 17 D CA 0.986 54.978 54.000 -0.014 0.000 0.907 17 D CB 0.383 41.172 40.800 -0.019 0.000 0.899 17 D HN 0.256 nan 8.370 nan 0.000 0.527 18 V N -2.435 117.480 119.914 0.002 0.000 3.070 18 V HA 0.266 4.386 4.120 -0.000 0.000 0.345 18 V C 1.439 177.545 176.094 0.020 0.000 1.403 18 V CA -0.301 62.005 62.300 0.009 0.000 1.155 18 V CB 0.494 32.322 31.823 0.007 0.000 1.140 18 V HN -0.180 nan 8.190 nan 0.000 0.505 19 M N 1.655 121.264 119.600 0.016 0.000 2.236 19 M HA 0.242 4.721 4.480 -0.000 0.000 0.266 19 M C 0.825 177.137 176.300 0.021 0.000 1.070 19 M CA 1.401 56.714 55.300 0.022 0.000 1.137 19 M CB -0.121 32.486 32.600 0.011 0.000 1.378 19 M HN 0.559 nan 8.290 nan 0.000 0.426 20 D N 0.048 120.456 120.400 0.013 0.000 2.325 20 D HA 0.359 4.999 4.640 -0.000 0.000 0.251 20 D C 0.872 177.181 176.300 0.015 0.000 1.196 20 D CA 0.406 54.413 54.000 0.011 0.000 0.866 20 D CB 1.226 42.030 40.800 0.006 0.000 1.101 20 D HN 0.310 nan 8.370 nan 0.000 0.476 21 A N 2.890 125.720 122.820 0.018 0.000 2.125 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 21 A C 1.703 179.296 177.584 0.015 0.000 1.156 21 A CA 1.603 53.652 52.037 0.020 0.000 0.671 21 A CB -0.507 18.506 19.000 0.022 0.000 0.794 21 A HN 0.648 nan 8.150 nan 0.000 0.459 22 T N -3.388 111.173 114.554 0.011 0.000 3.163 22 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 22 T C 0.249 174.954 174.700 0.007 0.000 1.056 22 T CA 0.287 62.392 62.100 0.008 0.000 0.947 22 T CB -0.157 68.715 68.868 0.006 0.000 1.016 22 T HN 0.114 nan 8.240 nan 0.000 0.554 23 T N 2.105 116.663 114.554 0.007 0.000 2.824 23 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 23 T C -0.102 174.601 174.700 0.006 0.000 0.993 23 T CA -0.573 61.531 62.100 0.005 0.000 0.967 23 T CB 1.726 70.597 68.868 0.004 0.000 0.960 23 T HN 0.290 nan 8.240 nan 0.000 0.441 24 S N 1.845 117.548 115.700 0.005 0.000 2.558 24 S HA 0.027 4.497 4.470 -0.000 0.000 0.293 24 S C 1.509 176.112 174.600 0.004 0.000 1.292 24 S CA 0.030 58.233 58.200 0.005 0.000 1.063 24 S CB 0.212 63.415 63.200 0.005 0.000 0.831 24 S HN 0.829 nan 8.310 nan 0.000 0.499 25 S N 3.912 119.615 115.700 0.004 0.000 2.548 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 25 S C 1.404 176.004 174.600 0.002 0.000 0.976 25 S CA -0.281 57.921 58.200 0.002 0.000 0.908 25 S CB -0.054 63.147 63.200 0.002 0.000 0.781 25 S HN 0.777 nan 8.310 nan 0.000 0.519 26 Q N 2.049 121.851 119.800 0.003 0.000 2.224 26 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 26 Q C 2.259 178.262 176.000 0.005 0.000 0.970 26 Q CA 1.885 57.691 55.803 0.005 0.000 0.865 26 Q CB -1.231 27.510 28.738 0.006 0.000 0.922 26 Q HN 0.906 nan 8.270 nan 0.000 0.445 27 T N -1.295 113.262 114.554 0.004 0.000 2.915 27 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 27 T C 1.889 176.591 174.700 0.003 0.000 1.071 27 T CA 1.298 63.400 62.100 0.004 0.000 1.132 27 T CB -0.184 68.686 68.868 0.003 0.000 0.878 27 T HN 0.293 nan 8.240 nan 0.000 0.479 28 S N 1.124 116.824 115.700 0.001 0.000 2.540 28 S HA 0.156 4.626 4.470 -0.000 0.000 0.218 28 S C 2.054 176.654 174.600 -0.000 0.000 0.977 28 S CA 0.298 58.496 58.200 -0.002 0.000 0.918 28 S CB -0.172 63.023 63.200 -0.008 0.000 0.806 28 S HN 0.642 nan 8.310 nan 0.000 0.496 29 S N 2.783 118.484 115.700 0.002 0.000 2.353 29 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 29 S C 1.663 176.267 174.600 0.007 0.000 1.035 29 S CA 1.249 59.450 58.200 0.001 0.000 1.025 29 S CB -0.801 62.402 63.200 0.004 0.000 0.902 29 S HN 0.623 nan 8.310 nan 0.000 0.440 30 E N 1.071 121.282 120.200 0.019 0.000 2.204 30 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 30 E C 1.506 178.128 176.600 0.037 0.000 0.990 30 E CA 1.265 57.684 56.400 0.033 0.000 0.821 30 E CB -0.185 29.536 29.700 0.036 0.000 0.750 30 E HN 0.604 nan 8.360 nan 0.000 0.477 31 D N 0.062 120.479 120.400 0.028 0.000 2.120 31 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 31 D C 1.811 178.143 176.300 0.053 0.000 0.972 31 D CA 0.686 54.709 54.000 0.039 0.000 0.837 31 D CB -0.040 40.770 40.800 0.016 0.000 0.989 31 D HN 0.001 nan 8.370 nan 0.000 0.469 32 R N 0.491 121.004 120.500 0.022 0.000 2.105 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 32 R C 2.028 178.322 176.300 -0.009 0.000 1.135 32 R CA 1.071 57.183 56.100 0.020 0.000 0.967 32 R CB 0.054 30.348 30.300 -0.010 0.000 0.861 32 R HN 0.167 nan 8.270 nan 0.000 0.442 33 K N -0.788 119.571 120.400 -0.068 0.000 2.098 33 K HA 0.020 4.339 4.320 -0.000 0.000 0.203 33 K C 2.180 178.672 176.600 -0.180 0.000 1.051 33 K CA 0.942 57.080 56.287 -0.247 0.000 0.957 33 K CB -0.125 32.267 32.500 -0.180 0.000 0.738 33 K HN 0.220 nan 8.250 nan 0.000 0.447 34 G N 1.418 110.232 108.800 0.022 0.000 2.469 34 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 34 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 34 G C 1.332 176.286 174.900 0.089 0.000 1.150 34 G CA 0.746 45.905 45.100 0.099 0.000 0.763 34 G HN 0.219 nan 8.290 nan 0.000 0.561 35 F N 2.158 122.086 119.950 -0.036 0.000 2.046 35 F HA -0.094 4.432 4.527 -0.000 0.000 0.297 35 F C 2.955 178.730 175.800 -0.042 0.000 1.123 35 F CA 1.915 59.896 58.000 -0.031 0.000 1.199 35 F CB -0.642 38.335 39.000 -0.039 0.000 0.972 35 F HN 0.160 nan 8.300 nan 0.000 0.474 36 S N -0.579 114.975 115.700 -0.244 0.000 2.365 36 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 36 S C 1.980 176.431 174.600 -0.248 0.000 1.039 36 S CA 1.725 59.720 58.200 -0.342 0.000 1.033 36 S CB -0.926 62.109 63.200 -0.275 0.000 0.887 36 S HN 0.566 nan 8.310 nan 0.000 0.447 37 Y N 0.490 120.719 120.300 -0.119 0.000 2.352 37 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 37 Y C 2.280 178.106 175.900 -0.122 0.000 1.136 37 Y CA 0.079 58.123 58.100 -0.094 0.000 1.227 37 Y CB -0.113 38.318 38.460 -0.047 0.000 0.991 37 Y HN 0.204 nan 8.280 nan 0.000 0.545 38 L N -0.510 120.693 121.223 -0.033 0.000 2.027 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 38 L C 2.142 178.930 176.870 -0.136 0.000 1.074 38 L CA 1.374 56.168 54.840 -0.077 0.000 0.745 38 L CB -0.803 41.197 42.059 -0.099 0.000 0.898 38 L HN -0.032 nan 8.230 nan 0.000 0.433 39 V N -0.501 119.247 119.914 -0.277 0.000 2.287 39 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 39 V C 2.484 178.515 176.094 -0.106 0.000 1.053 39 V CA 2.343 64.505 62.300 -0.230 0.000 1.027 39 V CB -1.250 30.382 31.823 -0.319 0.000 0.646 39 V HN 0.563 nan 8.190 nan 0.000 0.447 40 T N 0.400 114.917 114.554 -0.062 0.000 2.708 40 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 40 T C 2.079 176.770 174.700 -0.015 0.000 1.037 40 T CA 1.734 63.827 62.100 -0.011 0.000 1.146 40 T CB -0.517 68.383 68.868 0.053 0.000 0.865 40 T HN 0.585 nan 8.240 nan 0.000 0.435 41 A N 1.338 124.150 122.820 -0.012 0.000 1.940 41 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 41 A C 2.551 180.122 177.584 -0.022 0.000 1.176 41 A CA 2.177 54.203 52.037 -0.019 0.000 0.631 41 A CB -1.277 17.714 19.000 -0.015 0.000 0.814 41 A HN 0.505 nan 8.150 nan 0.000 0.446 42 T N 0.307 114.843 114.554 -0.031 0.000 2.746 42 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 42 T C 2.222 176.908 174.700 -0.024 0.000 1.039 42 T CA 1.515 63.597 62.100 -0.031 0.000 1.142 42 T CB -0.467 68.376 68.868 -0.042 0.000 0.866 42 T HN 0.609 nan 8.240 nan 0.000 0.444 43 A N 0.623 123.428 122.820 -0.025 0.000 1.933 43 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 43 A C 2.692 180.273 177.584 -0.005 0.000 1.175 43 A CA 1.482 53.510 52.037 -0.015 0.000 0.628 43 A CB -1.344 17.646 19.000 -0.017 0.000 0.814 43 A HN 0.629 nan 8.150 nan 0.000 0.444 44 C N -1.329 117.966 119.300 -0.008 0.000 2.429 44 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 44 C C 2.737 177.732 174.990 0.007 0.000 1.262 44 C CA 0.966 59.981 59.018 -0.004 0.000 1.733 44 C CB -1.247 26.486 27.740 -0.012 0.000 2.010 44 C HN 0.473 nan 8.230 nan 0.000 0.483 45 V N 1.611 121.528 119.914 0.005 0.000 2.233 45 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 45 V C 2.760 178.882 176.094 0.047 0.000 1.050 45 V CA 2.406 64.716 62.300 0.018 0.000 1.010 45 V CB -1.469 30.354 31.823 -0.001 0.000 0.637 45 V HN 0.588 nan 8.190 nan 0.000 0.444 46 A N -0.374 122.462 122.820 0.027 0.000 1.892 46 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 46 A C 2.391 180.038 177.584 0.104 0.000 1.188 46 A CA 2.884 54.952 52.037 0.050 0.000 0.631 46 A CB -1.235 17.771 19.000 0.011 0.000 0.822 46 A HN 0.522 nan 8.150 nan 0.000 0.447 47 T N 0.102 114.689 114.554 0.054 0.000 2.720 47 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 47 T C 2.208 176.928 174.700 0.034 0.000 1.037 47 T CA 1.773 63.896 62.100 0.038 0.000 1.144 47 T CB -0.496 68.379 68.868 0.012 0.000 0.864 47 T HN 0.643 nan 8.240 nan 0.000 0.444 48 A N 0.510 123.353 122.820 0.039 0.000 1.902 48 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 48 A C 2.069 179.670 177.584 0.029 0.000 1.181 48 A CA 1.766 53.816 52.037 0.021 0.000 0.623 48 A CB -1.074 17.941 19.000 0.025 0.000 0.818 48 A HN 0.630 nan 8.150 nan 0.000 0.443 49 Y N 0.743 121.022 120.300 -0.035 0.000 2.097 49 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 49 Y C 2.637 178.509 175.900 -0.047 0.000 1.152 49 Y CA 1.647 59.725 58.100 -0.036 0.000 1.136 49 Y CB -0.650 37.792 38.460 -0.030 0.000 0.975 49 Y HN 0.308 nan 8.280 nan 0.000 0.498 50 A N 0.756 123.561 122.820 -0.025 0.000 1.883 50 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 50 A C 2.463 179.927 177.584 -0.200 0.000 1.186 50 A CA 2.275 54.234 52.037 -0.130 0.000 0.624 50 A CB -1.659 17.345 19.000 0.006 0.000 0.822 50 A HN 0.681 nan 8.150 nan 0.000 0.444 51 A N -0.118 122.622 122.820 -0.134 0.000 1.883 51 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 51 A C 2.193 179.667 177.584 -0.183 0.000 1.186 51 A CA 2.177 54.127 52.037 -0.144 0.000 0.624 51 A CB -0.513 18.434 19.000 -0.088 0.000 0.822 51 A HN 0.438 nan 8.150 nan 0.000 0.444 52 K N 0.247 120.541 120.400 -0.176 0.000 2.044 52 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 52 K C 1.681 178.144 176.600 -0.228 0.000 1.049 52 K CA 2.016 58.199 56.287 -0.175 0.000 0.927 52 K CB -0.610 31.800 32.500 -0.150 0.000 0.713 52 K HN 0.535 nan 8.250 nan 0.000 0.443 53 N N 0.567 119.069 118.700 -0.330 0.000 2.058 53 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 53 N C 2.039 177.374 175.510 -0.291 0.000 1.037 53 N CA 1.534 54.391 53.050 -0.322 0.000 0.848 53 N CB -0.383 37.844 38.487 -0.434 0.000 1.021 53 N HN 0.006 nan 8.380 nan 0.000 0.422 54 V N 1.478 121.185 119.914 -0.345 0.000 2.332 54 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 54 V C 2.543 178.266 176.094 -0.618 0.000 1.055 54 V CA 1.258 63.241 62.300 -0.529 0.000 1.038 54 V CB -0.517 30.971 31.823 -0.559 0.000 0.651 54 V HN 0.065 nan 8.190 nan 0.000 0.450 55 V N -0.466 119.222 119.914 -0.376 0.000 2.343 55 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 55 V C 2.567 178.585 176.094 -0.128 0.000 1.051 55 V CA 2.594 64.760 62.300 -0.224 0.000 1.036 55 V CB -0.926 30.818 31.823 -0.133 0.000 0.654 55 V HN 0.601 nan 8.190 nan 0.000 0.451 56 T N -0.512 113.961 114.554 -0.135 0.000 2.720 56 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 56 T C 1.941 176.618 174.700 -0.039 0.000 1.037 56 T CA 1.873 63.925 62.100 -0.079 0.000 1.144 56 T CB -0.218 68.593 68.868 -0.095 0.000 0.864 56 T HN 0.573 nan 8.240 nan 0.000 0.444 57 Q N -0.129 119.631 119.800 -0.066 0.000 2.020 57 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 57 Q C 2.179 178.299 176.000 0.201 0.000 0.982 57 Q CA 1.497 57.319 55.803 0.032 0.000 0.838 57 Q CB -0.348 28.392 28.738 0.003 0.000 0.899 57 Q HN 0.558 nan 8.270 nan 0.000 0.423 58 F N 0.408 120.337 119.950 -0.035 0.000 2.095 58 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 58 F C 2.274 178.057 175.800 -0.028 0.000 1.104 58 F CA 0.073 58.056 58.000 -0.030 0.000 1.232 58 F CB -0.150 38.833 39.000 -0.028 0.000 0.987 58 F HN 0.130 nan 8.300 nan 0.000 0.475 59 I N 0.785 121.455 120.570 0.166 0.000 2.091 59 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 59 I C 2.685 178.832 176.117 0.050 0.000 1.061 59 I CA 2.112 63.458 61.300 0.077 0.000 1.317 59 I CB -1.643 36.377 38.000 0.033 0.000 1.031 59 I HN 0.129 nan 8.210 nan 0.000 0.401 60 S N 0.464 116.190 115.700 0.043 0.000 2.537 60 S HA -0.099 4.371 4.470 -0.000 0.000 0.240 60 S C 1.854 176.467 174.600 0.023 0.000 0.981 60 S CA 0.939 59.152 58.200 0.023 0.000 0.948 60 S CB -0.799 62.409 63.200 0.013 0.000 0.759 60 S HN 0.572 nan 8.310 nan 0.000 0.531 61 S N 0.739 116.463 115.700 0.040 0.000 2.561 61 S HA 0.226 4.696 4.470 -0.000 0.000 0.225 61 S C 1.304 175.900 174.600 -0.006 0.000 0.977 61 S CA 0.061 58.270 58.200 0.015 0.000 0.926 61 S CB -0.528 62.678 63.200 0.009 0.000 0.769 61 S HN 0.565 nan 8.310 nan 0.000 0.533 62 L N 1.847 123.070 121.223 -0.001 0.000 2.640 62 L HA 0.290 4.629 4.340 -0.000 0.000 0.230 62 L C 0.650 177.511 176.870 -0.015 0.000 1.123 62 L CA -0.176 54.657 54.840 -0.012 0.000 0.900 62 L CB 0.235 42.288 42.059 -0.009 0.000 1.146 62 L HN 0.354 nan 8.230 nan 0.000 0.484 63 S N -0.198 115.494 115.700 -0.013 0.000 2.654 63 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 63 S C 0.457 175.042 174.600 -0.024 0.000 1.180 63 S CA -0.654 57.535 58.200 -0.019 0.000 1.021 63 S CB 1.674 64.864 63.200 -0.016 0.000 1.018 63 S HN 0.124 nan 8.310 nan 0.000 0.532 64 A N 2.291 125.092 122.820 -0.031 0.000 2.591 64 A HA 0.271 4.591 4.320 -0.000 0.000 0.265 64 A C 0.890 178.455 177.584 -0.032 0.000 0.946 64 A CA 0.368 52.383 52.037 -0.036 0.000 0.928 64 A CB -1.266 17.707 19.000 -0.044 0.000 0.816 64 A HN 1.369 nan 8.150 nan 0.000 0.466 65 S N 2.410 118.090 115.700 -0.033 0.000 2.632 65 S HA 0.583 5.053 4.470 -0.000 0.000 0.267 65 S C 1.503 176.084 174.600 -0.031 0.000 1.276 65 S CA -0.258 57.925 58.200 -0.028 0.000 0.998 65 S CB 1.411 64.595 63.200 -0.028 0.000 0.953 65 S HN 1.818 nan 8.310 nan 0.000 0.547 66 A N 1.628 124.433 122.820 -0.026 0.000 1.958 66 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 66 A C 1.963 179.528 177.584 -0.031 0.000 1.178 66 A CA 2.088 54.110 52.037 -0.026 0.000 0.642 66 A CB -1.270 17.718 19.000 -0.020 0.000 0.816 66 A HN 1.014 nan 8.150 nan 0.000 0.453 67 D N -0.295 120.087 120.400 -0.031 0.000 2.144 67 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 67 D C 1.836 178.109 176.300 -0.045 0.000 0.984 67 D CA 1.605 55.585 54.000 -0.034 0.000 0.834 67 D CB -0.759 40.023 40.800 -0.031 0.000 0.955 67 D HN 0.273 nan 8.370 nan 0.000 0.465 68 V N 1.057 120.941 119.914 -0.050 0.000 2.379 68 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 68 V C 2.743 178.793 176.094 -0.075 0.000 1.044 68 V CA 0.907 63.168 62.300 -0.065 0.000 1.036 68 V CB -0.408 31.378 31.823 -0.061 0.000 0.664 68 V HN 0.206 nan 8.190 nan 0.000 0.453 69 L N 0.315 121.501 121.223 -0.061 0.000 2.362 69 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 69 L C 1.502 178.335 176.870 -0.062 0.000 1.134 69 L CA 0.478 55.281 54.840 -0.062 0.000 0.807 69 L CB -0.521 41.510 42.059 -0.046 0.000 0.927 69 L HN 0.304 nan 8.230 nan 0.000 0.447 70 A N 1.518 124.305 122.820 -0.055 0.000 2.545 70 A HA 0.385 4.705 4.320 -0.000 0.000 0.297 70 A C -0.165 177.381 177.584 -0.063 0.000 1.340 70 A CA 0.164 52.173 52.037 -0.048 0.000 1.016 70 A CB -0.570 18.408 19.000 -0.037 0.000 1.122 70 A HN 0.241 nan 8.150 nan 0.000 0.537 71 L N 2.997 124.182 121.223 -0.064 0.000 2.341 71 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 71 L C 0.593 177.442 176.870 -0.035 0.000 1.005 71 L CA -0.412 54.375 54.840 -0.089 0.000 0.818 71 L CB 2.225 44.207 42.059 -0.128 0.000 1.259 71 L HN 0.823 nan 8.230 nan 0.000 0.418 72 S N 2.204 117.895 115.700 -0.015 0.000 2.801 72 S HA 0.707 5.177 4.470 -0.000 0.000 0.312 72 S C -0.658 174.060 174.600 0.196 0.000 1.112 72 S CA -0.989 57.249 58.200 0.063 0.000 0.943 72 S CB 2.149 65.382 63.200 0.054 0.000 1.269 72 S HN 0.504 nan 8.310 nan 0.000 0.558 73 K N 0.133 120.652 120.400 0.199 0.000 2.295 73 K HA 0.729 5.049 4.320 -0.000 0.000 0.239 73 K C -0.832 175.871 176.600 0.170 0.000 0.991 73 K CA -0.839 55.597 56.287 0.248 0.000 0.845 73 K CB 1.594 34.153 32.500 0.098 0.000 1.197 73 K HN 0.764 nan 8.250 nan 0.000 0.441 74 I N -2.002 118.580 120.570 0.019 0.000 2.582 74 I HA 0.449 4.618 4.170 -0.000 0.000 0.292 74 I C -1.098 174.884 176.117 -0.225 0.000 1.066 74 I CA -0.799 60.452 61.300 -0.082 0.000 1.053 74 I CB 2.224 40.174 38.000 -0.083 0.000 1.241 74 I HN 0.483 nan 8.210 nan 0.000 0.421 75 E N 6.231 126.324 120.200 -0.178 0.000 2.216 75 E HA 0.657 5.007 4.350 -0.000 0.000 0.279 75 E C -1.078 175.359 176.600 -0.273 0.000 0.997 75 E CA -0.641 55.628 56.400 -0.218 0.000 0.817 75 E CB 2.611 32.229 29.700 -0.137 0.000 1.096 75 E HN 0.538 nan 8.360 nan 0.000 0.393 76 I N 3.227 123.582 120.570 -0.359 0.000 2.468 76 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 76 I C -0.389 175.548 176.117 -0.301 0.000 1.039 76 I CA -1.040 60.016 61.300 -0.406 0.000 1.074 76 I CB 1.541 39.107 38.000 -0.723 0.000 1.228 76 I HN 0.388 nan 8.210 nan 0.000 0.436 77 K N 6.691 126.987 120.400 -0.174 0.000 2.383 77 K HA 0.305 4.625 4.320 -0.000 0.000 0.286 77 K C 0.061 176.578 176.600 -0.138 0.000 1.051 77 K CA -0.336 55.871 56.287 -0.134 0.000 0.974 77 K CB 1.017 33.485 32.500 -0.055 0.000 0.968 77 K HN 0.673 nan 8.250 nan 0.000 0.475 78 L N 2.840 123.925 121.223 -0.230 0.000 2.762 78 L HA -0.036 4.304 4.340 -0.000 0.000 0.250 78 L C 0.918 177.808 176.870 0.033 0.000 1.160 78 L CA 0.051 54.725 54.840 -0.278 0.000 0.951 78 L CB -0.403 41.221 42.059 -0.725 0.000 1.148 78 L HN 0.786 nan 8.230 nan 0.000 0.424 79 S N -0.877 114.849 115.700 0.042 0.000 2.456 79 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 79 S C 1.191 175.866 174.600 0.126 0.000 1.035 79 S CA 0.311 58.566 58.200 0.091 0.000 0.940 79 S CB 0.130 63.361 63.200 0.052 0.000 0.799 79 S HN 0.439 nan 8.310 nan 0.000 0.508 80 D N 1.289 121.764 120.400 0.126 0.000 2.336 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.229 80 D C -0.067 176.347 176.300 0.191 0.000 1.061 80 D CA 0.446 54.532 54.000 0.143 0.000 0.875 80 D CB 0.118 41.006 40.800 0.147 0.000 0.904 80 D HN 0.382 nan 8.370 nan 0.000 0.525 81 I N 3.048 123.774 120.570 0.259 0.000 2.428 81 I HA 0.194 4.363 4.170 -0.000 0.000 0.279 81 I C -2.270 174.083 176.117 0.393 0.000 1.040 81 I CA -1.894 59.612 61.300 0.345 0.000 1.171 81 I CB 1.881 40.192 38.000 0.518 0.000 1.312 81 I HN -0.335 nan 8.210 nan 0.000 0.470 82 P HA 0.066 nan 4.420 nan 0.000 0.274 82 P C -0.363 176.966 177.300 0.049 0.000 1.246 82 P CA -0.347 62.855 63.100 0.170 0.000 0.795 82 P CB 0.910 32.652 31.700 0.070 0.000 1.006 83 E N -0.070 119.963 120.200 -0.277 0.000 2.328 83 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 83 E C 0.911 177.284 176.600 -0.379 0.000 1.057 83 E CA 0.630 56.546 56.400 -0.806 0.000 0.916 83 E CB -0.752 28.473 29.700 -0.791 0.000 0.993 83 E HN 0.768 nan 8.360 nan 0.000 0.446 84 G N 4.117 112.729 108.800 -0.313 0.000 2.231 84 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 84 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 84 G C 0.261 175.104 174.900 -0.095 0.000 0.996 84 G CA 0.079 45.076 45.100 -0.172 0.000 0.645 84 G HN 0.542 nan 8.290 nan 0.000 0.498 85 K N 0.380 120.751 120.400 -0.049 0.000 2.098 85 K HA 0.556 4.876 4.320 -0.000 0.000 0.244 85 K C -0.629 175.990 176.600 0.031 0.000 1.014 85 K CA -0.393 55.895 56.287 0.002 0.000 0.917 85 K CB 0.614 33.141 32.500 0.046 0.000 1.072 85 K HN 0.139 nan 8.250 nan 0.000 0.477 86 N N 1.515 120.226 118.700 0.019 0.000 2.549 86 N HA 0.220 4.960 4.740 -0.000 0.000 0.281 86 N C -1.979 173.547 175.510 0.027 0.000 1.084 86 N CA -0.598 52.461 53.050 0.013 0.000 0.862 86 N CB 1.425 39.856 38.487 -0.093 0.000 1.333 86 N HN 0.186 nan 8.380 nan 0.000 0.523 87 V N 1.762 121.760 119.914 0.139 0.000 2.472 87 V HA 0.829 4.949 4.120 -0.000 0.000 0.290 87 V C 0.276 176.509 176.094 0.231 0.000 1.037 87 V CA -0.911 61.466 62.300 0.130 0.000 0.908 87 V CB 1.264 33.211 31.823 0.208 0.000 0.985 87 V HN 0.777 nan 8.190 nan 0.000 0.454 88 A N 4.562 127.433 122.820 0.086 0.000 2.304 88 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 88 A C -1.140 176.425 177.584 -0.032 0.000 1.195 88 A CA -0.282 51.931 52.037 0.293 0.000 0.826 88 A CB 0.405 19.649 19.000 0.406 0.000 1.184 88 A HN 0.605 nan 8.150 nan 0.000 0.496 89 F N 1.875 121.909 119.950 0.141 0.000 2.493 89 F HA 0.381 4.908 4.527 -0.000 0.000 0.329 89 F C 0.708 176.570 175.800 0.104 0.000 1.126 89 F CA -0.858 57.195 58.000 0.087 0.000 0.937 89 F CB 1.926 40.946 39.000 0.032 0.000 1.146 89 F HN 0.679 nan 8.300 nan 0.000 0.442 90 K N 1.179 121.720 120.400 0.234 0.000 2.469 90 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 90 K C -1.268 175.528 176.600 0.326 0.000 0.983 90 K CA -0.167 56.236 56.287 0.193 0.000 0.974 90 K CB 1.124 33.695 32.500 0.118 0.000 0.913 90 K HN 0.749 nan 8.250 nan 0.000 0.493 91 W N 1.719 123.028 121.300 0.015 0.000 4.150 91 W HA 0.198 4.858 4.660 -0.000 0.000 0.264 91 W C -0.975 175.531 176.519 -0.022 0.000 1.296 91 W CA -0.601 56.746 57.345 0.003 0.000 1.270 91 W CB 0.970 30.432 29.460 0.004 0.000 1.214 91 W HN 0.814 nan 8.180 nan 0.000 0.538 92 R N 4.293 124.386 120.500 -0.679 0.000 3.301 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.249 92 R C 1.121 177.224 176.300 -0.329 0.000 0.964 92 R CA 1.863 57.555 56.100 -0.680 0.000 0.653 92 R CB -1.561 28.029 30.300 -1.183 0.000 1.043 92 R HN 1.694 nan 8.270 nan 0.000 0.454 93 G N -0.582 108.109 108.800 -0.181 0.000 3.329 93 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.220 93 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.220 93 G C 0.255 175.118 174.900 -0.061 0.000 1.358 93 G CA 0.741 45.779 45.100 -0.104 0.000 0.856 93 G HN 0.407 nan 8.290 nan 0.000 0.551 94 K N 1.973 122.334 120.400 -0.065 0.000 2.120 94 K HA 0.514 4.834 4.320 -0.000 0.000 0.245 94 K C -2.578 174.019 176.600 -0.005 0.000 1.024 94 K CA -1.387 54.871 56.287 -0.048 0.000 0.906 94 K CB 0.451 32.915 32.500 -0.061 0.000 1.051 94 K HN 0.192 nan 8.250 nan 0.000 0.491 95 P HA 0.107 nan 4.420 nan 0.000 0.279 95 P C -1.337 175.872 177.300 -0.151 0.000 1.239 95 P CA -0.477 62.546 63.100 -0.128 0.000 0.789 95 P CB 0.596 32.101 31.700 -0.324 0.000 0.933 96 L N 4.465 125.715 121.223 0.046 0.000 2.287 96 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 96 L C -1.401 175.613 176.870 0.240 0.000 1.022 96 L CA -0.270 54.607 54.840 0.061 0.000 0.814 96 L CB -0.206 41.860 42.059 0.012 0.000 1.217 96 L HN 0.109 nan 8.230 nan 0.000 0.420 97 F N 5.383 125.362 119.950 0.049 0.000 2.405 97 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 97 F C 0.002 175.850 175.800 0.080 0.000 1.121 97 F CA -0.912 57.142 58.000 0.089 0.000 1.112 97 F CB 1.644 40.657 39.000 0.021 0.000 1.126 97 F HN 0.098 nan 8.300 nan 0.000 0.481 98 V N 5.415 125.527 119.914 0.331 0.000 2.325 98 V HA 0.433 4.553 4.120 -0.000 0.000 0.280 98 V C -0.087 176.192 176.094 0.307 0.000 1.016 98 V CA -0.818 61.606 62.300 0.208 0.000 0.818 98 V CB 1.488 33.337 31.823 0.042 0.000 1.019 98 V HN 0.657 nan 8.190 nan 0.000 0.434 99 R N 2.574 123.257 120.500 0.306 0.000 2.589 99 R HA 0.497 4.837 4.340 -0.000 0.000 0.293 99 R C -0.720 175.703 176.300 0.206 0.000 0.963 99 R CA -0.669 55.577 56.100 0.243 0.000 0.905 99 R CB 1.281 31.682 30.300 0.167 0.000 1.144 99 R HN 0.856 nan 8.270 nan 0.000 0.459 100 H N 4.499 123.501 119.070 -0.112 0.000 2.661 100 H HA 0.289 4.845 4.556 -0.000 0.000 0.290 100 H C -0.541 174.580 175.328 -0.346 0.000 1.082 100 H CA -0.775 54.937 56.048 -0.561 0.000 1.234 100 H CB 0.540 29.907 29.762 -0.660 0.000 1.387 100 H HN 0.382 nan 8.280 nan 0.000 0.476 101 R N 2.690 123.101 120.500 -0.148 0.000 2.357 101 R HA 0.113 4.453 4.340 -0.000 0.000 0.296 101 R C 0.422 176.583 176.300 -0.231 0.000 1.052 101 R CA -0.426 55.583 56.100 -0.151 0.000 0.988 101 R CB 1.080 31.341 30.300 -0.064 0.000 1.025 101 R HN 0.622 nan 8.270 nan 0.000 0.469 102 T N -0.742 113.685 114.554 -0.212 0.000 2.802 102 T HA -0.061 4.289 4.350 -0.000 0.000 0.305 102 T C 1.109 175.731 174.700 -0.130 0.000 1.053 102 T CA -0.633 61.344 62.100 -0.204 0.000 1.058 102 T CB 0.935 69.709 68.868 -0.155 0.000 0.988 102 T HN 0.507 nan 8.240 nan 0.000 0.539 103 Q N 0.629 120.364 119.800 -0.108 0.000 2.364 103 Q HA 0.070 4.410 4.340 -0.000 0.000 0.207 103 Q C 2.126 178.096 176.000 -0.049 0.000 0.970 103 Q CA 1.652 57.416 55.803 -0.066 0.000 0.888 103 Q CB -0.966 27.741 28.738 -0.053 0.000 0.951 103 Q HN 0.881 nan 8.270 nan 0.000 0.469 104 A N 0.125 122.911 122.820 -0.058 0.000 1.872 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 104 A C 1.892 179.454 177.584 -0.037 0.000 1.187 104 A CA 1.379 53.389 52.037 -0.044 0.000 0.614 104 A CB -0.401 18.568 19.000 -0.051 0.000 0.826 104 A HN 0.507 nan 8.150 nan 0.000 0.442 105 E N -0.072 120.099 120.200 -0.047 0.000 2.072 105 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 105 E C 1.772 178.364 176.600 -0.013 0.000 0.985 105 E CA 1.195 57.575 56.400 -0.034 0.000 0.801 105 E CB -0.316 29.354 29.700 -0.050 0.000 0.750 105 E HN 0.689 nan 8.360 nan 0.000 0.452 106 I N 1.834 122.394 120.570 -0.016 0.000 2.454 106 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 106 I C 1.728 177.856 176.117 0.018 0.000 1.156 106 I CA 0.627 61.932 61.300 0.008 0.000 1.433 106 I CB -0.340 37.661 38.000 0.002 0.000 1.082 106 I HN 0.125 nan 8.210 nan 0.000 0.432 107 N N 0.569 119.272 118.700 0.005 0.000 2.251 107 N HA -0.166 4.574 4.740 -0.000 0.000 0.181 107 N C 1.821 177.337 175.510 0.009 0.000 1.019 107 N CA 0.783 53.839 53.050 0.009 0.000 0.862 107 N CB -0.344 38.143 38.487 0.000 0.000 0.992 107 N HN 0.433 nan 8.380 nan 0.000 0.429 108 Q N 0.808 120.610 119.800 0.004 0.000 2.291 108 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 108 Q C 0.815 176.825 176.000 0.016 0.000 0.976 108 Q CA 1.067 56.875 55.803 0.007 0.000 0.875 108 Q CB 0.259 28.999 28.738 0.004 0.000 0.927 108 Q HN 0.188 nan 8.270 nan 0.000 0.450 109 E N -0.665 119.547 120.200 0.020 0.000 2.385 109 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 109 E C 1.476 178.069 176.600 -0.012 0.000 1.013 109 E CA 0.725 57.138 56.400 0.022 0.000 0.866 109 E CB 0.223 29.950 29.700 0.046 0.000 0.832 109 E HN 0.433 nan 8.360 nan 0.000 0.500 110 A N 1.158 123.979 122.820 0.002 0.000 2.016 110 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 110 A C 1.429 178.989 177.584 -0.039 0.000 1.162 110 A CA 0.363 52.398 52.037 -0.002 0.000 0.662 110 A CB -0.103 18.926 19.000 0.048 0.000 0.812 110 A HN 0.072 nan 8.150 nan 0.000 0.450 111 E N 0.992 121.180 120.200 -0.021 0.000 2.026 111 E HA 0.421 4.771 4.350 -0.000 0.000 0.253 111 E C -1.681 174.907 176.600 -0.020 0.000 1.056 111 E CA -0.070 56.320 56.400 -0.016 0.000 0.927 111 E CB 0.082 29.781 29.700 -0.002 0.000 1.172 111 E HN 0.091 nan 8.360 nan 0.000 0.445 112 V N 3.758 123.643 119.914 -0.049 0.000 2.697 112 V HA 0.059 4.178 4.120 -0.000 0.000 0.300 112 V C -0.379 175.688 176.094 -0.044 0.000 1.115 112 V CA -1.122 61.156 62.300 -0.037 0.000 0.912 112 V CB 1.802 33.596 31.823 -0.049 0.000 1.024 112 V HN 0.534 nan 8.190 nan 0.000 0.431 113 D N 3.319 123.711 120.400 -0.013 0.000 2.349 113 D HA 0.125 4.765 4.640 -0.000 0.000 0.266 113 D C 0.974 177.267 176.300 -0.011 0.000 1.293 113 D CA 0.337 54.333 54.000 -0.008 0.000 0.926 113 D CB 1.848 42.651 40.800 0.004 0.000 1.090 113 D HN 0.314 nan 8.370 nan 0.000 0.502 114 V N 3.467 123.373 119.914 -0.015 0.000 2.488 114 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 114 V C 2.486 178.587 176.094 0.012 0.000 1.046 114 V CA 1.749 64.047 62.300 -0.003 0.000 1.053 114 V CB -0.529 31.301 31.823 0.012 0.000 0.679 114 V HN 0.647 nan 8.190 nan 0.000 0.458 115 S N -0.135 115.574 115.700 0.015 0.000 2.469 115 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 115 S C 1.220 175.825 174.600 0.008 0.000 0.998 115 S CA 0.785 58.994 58.200 0.016 0.000 0.957 115 S CB -0.225 62.986 63.200 0.017 0.000 0.764 115 S HN 0.499 nan 8.310 nan 0.000 0.514 116 K N 1.264 121.667 120.400 0.004 0.000 2.981 116 K HA 0.501 4.821 4.320 -0.000 0.000 0.213 116 K C -0.706 175.889 176.600 -0.008 0.000 1.154 116 K CA -0.002 56.285 56.287 -0.000 0.000 1.111 116 K CB 0.182 32.684 32.500 0.004 0.000 0.975 116 K HN 0.405 nan 8.250 nan 0.000 0.462 117 L N -0.183 121.033 121.223 -0.012 0.000 2.354 117 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 117 L C 1.740 178.592 176.870 -0.032 0.000 1.008 117 L CA -0.797 54.026 54.840 -0.027 0.000 0.819 117 L CB 2.510 44.557 42.059 -0.020 0.000 1.339 117 L HN 0.060 nan 8.230 nan 0.000 0.420 118 R N 0.371 120.837 120.500 -0.057 0.000 2.070 118 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 118 R C -0.084 176.187 176.300 -0.048 0.000 1.137 118 R CA 1.494 57.550 56.100 -0.074 0.000 0.945 118 R CB 0.171 30.400 30.300 -0.118 0.000 0.845 118 R HN 0.547 nan 8.270 nan 0.000 0.430 119 D N 0.917 121.307 120.400 -0.017 0.000 2.467 119 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 119 D C -2.386 173.944 176.300 0.051 0.000 1.103 119 D CA -2.309 51.720 54.000 0.049 0.000 0.886 119 D CB 1.231 42.093 40.800 0.104 0.000 1.025 119 D HN 0.086 nan 8.370 nan 0.000 0.514 120 P HA -0.024 nan 4.420 nan 0.000 0.263 120 P C -0.750 176.592 177.300 0.069 0.000 1.345 120 P CA 0.133 63.263 63.100 0.049 0.000 1.119 120 P CB 0.119 31.846 31.700 0.045 0.000 1.363 121 Q N 1.829 121.672 119.800 0.073 0.000 2.340 121 Q HA 0.265 4.605 4.340 -0.000 0.000 0.276 121 Q C -1.267 174.800 176.000 0.113 0.000 1.048 121 Q CA -0.761 55.103 55.803 0.101 0.000 0.832 121 Q CB 1.798 30.598 28.738 0.103 0.000 1.373 121 Q HN 0.439 nan 8.270 nan 0.000 0.409 122 H N 1.965 121.065 119.070 0.051 0.000 2.481 122 H HA 0.069 4.625 4.556 -0.000 0.000 0.339 122 H C 0.007 175.372 175.328 0.063 0.000 1.131 122 H CA 0.411 56.490 56.048 0.051 0.000 1.301 122 H CB 1.836 31.624 29.762 0.043 0.000 1.476 122 H HN 0.953 nan 8.280 nan 0.000 0.529 123 D N 2.987 123.478 120.400 0.152 0.000 2.311 123 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 123 D C 1.316 177.780 176.300 0.273 0.000 0.972 123 D CA 0.957 55.072 54.000 0.192 0.000 0.887 123 D CB 0.019 40.877 40.800 0.097 0.000 0.915 123 D HN 0.544 nan 8.370 nan 0.000 0.497 124 L N -0.497 120.965 121.223 0.399 0.000 2.628 124 L HA 0.239 4.579 4.340 -0.000 0.000 0.229 124 L C 0.762 177.696 176.870 0.106 0.000 1.137 124 L CA 0.038 54.987 54.840 0.181 0.000 0.909 124 L CB 0.264 42.357 42.059 0.056 0.000 1.137 124 L HN -0.134 nan 8.230 nan 0.000 0.470 125 D N -0.160 120.319 120.400 0.133 0.000 2.367 125 D HA 0.039 4.679 4.640 -0.000 0.000 0.207 125 D C 1.677 178.025 176.300 0.081 0.000 1.034 125 D CA 0.391 54.442 54.000 0.085 0.000 0.861 125 D CB 0.416 41.273 40.800 0.094 0.000 0.943 125 D HN 0.111 nan 8.370 nan 0.000 0.515 126 R N -0.077 120.493 120.500 0.116 0.000 2.397 126 R HA 0.230 4.570 4.340 -0.000 0.000 0.241 126 R C -0.092 176.302 176.300 0.156 0.000 0.914 126 R CA 0.010 56.183 56.100 0.122 0.000 1.071 126 R CB 1.125 31.517 30.300 0.153 0.000 1.116 126 R HN 0.047 nan 8.270 nan 0.000 0.524 127 V N -3.395 116.616 119.914 0.162 0.000 3.130 127 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 127 V C 0.005 176.224 176.094 0.209 0.000 1.158 127 V CA -1.104 61.340 62.300 0.240 0.000 1.029 127 V CB 2.693 34.678 31.823 0.270 0.000 1.057 127 V HN -0.118 nan 8.190 nan 0.000 0.436 128 K N -0.379 120.219 120.400 0.329 0.000 2.435 128 K HA 0.401 4.721 4.320 -0.000 0.000 0.199 128 K C -0.176 176.585 176.600 0.269 0.000 1.153 128 K CA -0.038 56.426 56.287 0.295 0.000 0.974 128 K CB 0.525 33.268 32.500 0.405 0.000 0.997 128 K HN 0.459 nan 8.250 nan 0.000 0.547 129 K N 0.767 121.367 120.400 0.333 0.000 2.637 129 K HA 0.221 4.540 4.320 -0.000 0.000 0.248 129 K C -2.548 174.186 176.600 0.224 0.000 0.971 129 K CA -1.948 54.446 56.287 0.178 0.000 0.858 129 K CB 1.941 34.414 32.500 -0.045 0.000 1.170 129 K HN -0.291 nan 8.250 nan 0.000 0.443 130 P HA -0.253 nan 4.420 nan 0.000 0.218 130 P C 0.863 178.200 177.300 0.062 0.000 1.152 130 P CA 1.449 64.612 63.100 0.104 0.000 0.857 130 P CB 0.428 32.167 31.700 0.065 0.000 0.787 131 E N -1.756 118.440 120.200 -0.008 0.000 2.489 131 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 131 E C -0.387 175.962 176.600 -0.418 0.000 1.057 131 E CA 0.254 56.545 56.400 -0.181 0.000 0.866 131 E CB -0.475 29.091 29.700 -0.224 0.000 0.916 131 E HN 0.366 nan 8.360 nan 0.000 0.500 132 W N 0.666 122.064 121.300 0.165 0.000 2.499 132 W HA 0.425 5.085 4.660 -0.000 0.000 0.320 132 W C -1.053 175.602 176.519 0.226 0.000 1.010 132 W CA -0.971 56.493 57.345 0.198 0.000 1.267 132 W CB 1.868 31.532 29.460 0.339 0.000 1.316 132 W HN -0.225 nan 8.180 nan 0.000 0.431 133 V N 6.814 126.956 119.914 0.381 0.000 2.350 133 V HA 0.542 4.662 4.120 -0.000 0.000 0.285 133 V C -0.575 175.682 176.094 0.272 0.000 1.014 133 V CA -0.712 61.779 62.300 0.319 0.000 0.831 133 V CB 0.467 32.445 31.823 0.259 0.000 1.000 133 V HN 0.461 nan 8.190 nan 0.000 0.433 134 I N 7.859 128.554 120.570 0.208 0.000 2.336 134 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 134 I C -0.424 175.813 176.117 0.200 0.000 0.991 134 I CA -0.331 61.004 61.300 0.058 0.000 1.227 134 I CB 1.460 39.167 38.000 -0.488 0.000 1.366 134 I HN 0.423 nan 8.210 nan 0.000 0.466 135 L N 5.937 127.272 121.223 0.187 0.000 2.341 135 L HA 0.573 4.913 4.340 -0.000 0.000 0.254 135 L C -0.771 176.124 176.870 0.042 0.000 1.040 135 L CA -1.135 53.793 54.840 0.147 0.000 0.837 135 L CB 2.440 44.593 42.059 0.158 0.000 1.425 135 L HN 0.140 nan 8.230 nan 0.000 0.414 136 V N 0.902 120.792 119.914 -0.041 0.000 2.288 136 V HA 0.211 4.331 4.120 -0.000 0.000 0.266 136 V C 0.974 176.854 176.094 -0.357 0.000 1.048 136 V CA -0.425 61.792 62.300 -0.138 0.000 0.842 136 V CB 0.775 32.586 31.823 -0.019 0.000 1.064 136 V HN 0.923 nan 8.190 nan 0.000 0.472 137 G N 4.370 112.660 108.800 -0.849 0.000 2.899 137 G HA2 0.218 4.178 3.960 -0.000 0.000 0.258 137 G HA3 0.218 4.178 3.960 -0.000 0.000 0.258 137 G C 0.022 174.574 174.900 -0.580 0.000 0.765 137 G CA 0.205 44.601 45.100 -1.172 0.000 2.018 137 G HN 0.516 nan 8.290 nan 0.000 0.587 138 V N 0.702 120.409 119.914 -0.345 0.000 2.443 138 V HA 0.179 4.299 4.120 -0.000 0.000 0.293 138 V C 0.523 176.535 176.094 -0.136 0.000 1.021 138 V CA -1.497 60.686 62.300 -0.196 0.000 0.848 138 V CB 1.359 33.104 31.823 -0.129 0.000 0.998 138 V HN 0.409 nan 8.190 nan 0.000 0.424 139 C N 5.058 124.311 119.300 -0.080 0.000 2.590 139 C HA 0.092 4.551 4.460 -0.000 0.000 0.411 139 C C 2.225 177.295 174.990 0.133 0.000 1.420 139 C CA 0.778 59.825 59.018 0.047 0.000 1.643 139 C CB -0.020 27.803 27.740 0.138 0.000 2.528 139 C HN 1.111 nan 8.230 nan 0.000 0.606 140 T N 2.049 116.738 114.554 0.226 0.000 3.155 140 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 140 T C 1.368 176.219 174.700 0.251 0.000 1.160 140 T CA 1.675 63.914 62.100 0.231 0.000 1.075 140 T CB -0.524 68.532 68.868 0.313 0.000 0.921 140 T HN 0.948 nan 8.240 nan 0.000 0.533 141 H N 1.086 120.233 119.070 0.129 0.000 2.501 141 H HA 0.250 4.806 4.556 -0.000 0.000 0.317 141 H C 1.007 176.367 175.328 0.054 0.000 1.057 141 H CA 0.765 56.859 56.048 0.076 0.000 1.371 141 H CB -0.030 29.777 29.762 0.076 0.000 1.501 141 H HN 0.287 nan 8.280 nan 0.000 0.620 142 L N 0.468 121.608 121.223 -0.139 0.000 3.066 142 L HA 0.246 4.586 4.340 -0.000 0.000 0.265 142 L C 0.858 177.711 176.870 -0.028 0.000 1.232 142 L CA 0.422 55.152 54.840 -0.184 0.000 1.031 142 L CB 1.296 43.183 42.059 -0.287 0.000 1.379 142 L HN 0.856 nan 8.230 nan 0.000 0.563 143 G N -0.209 108.602 108.800 0.018 0.000 2.147 143 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 143 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 143 G C 0.286 175.183 174.900 -0.005 0.000 1.005 143 G CA 0.058 45.160 45.100 0.003 0.000 0.713 143 G HN 0.389 nan 8.290 nan 0.000 0.515 144 c N -0.565 118.045 118.600 0.017 0.000 2.500 144 c HA 0.605 5.175 4.570 -0.000 0.000 0.367 144 c C 1.265 175.336 174.090 -0.032 0.000 1.283 144 c CA -0.669 55.655 56.329 -0.009 0.000 2.456 144 c CB 1.378 43.882 42.510 -0.010 0.000 2.457 144 c HN 0.409 nan 8.230 nan 0.000 0.632 145 V N 3.650 123.544 119.914 -0.033 0.000 2.385 145 V HA 0.222 4.342 4.120 -0.000 0.000 0.269 145 V C -2.070 174.039 176.094 0.025 0.000 1.043 145 V CA -0.938 61.342 62.300 -0.032 0.000 0.906 145 V CB 0.700 32.517 31.823 -0.010 0.000 0.995 145 V HN 0.773 nan 8.190 nan 0.000 0.467 146 P HA 0.227 nan 4.420 nan 0.000 0.271 146 P C -0.157 177.290 177.300 0.245 0.000 1.216 146 P CA -0.063 63.094 63.100 0.095 0.000 0.771 146 P CB 0.465 32.151 31.700 -0.022 0.000 0.864 147 I N 1.851 122.556 120.570 0.226 0.000 2.588 147 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 147 I C 1.056 177.335 176.117 0.270 0.000 1.119 147 I CA -0.440 60.998 61.300 0.230 0.000 1.419 147 I CB 0.537 38.666 38.000 0.214 0.000 1.394 147 I HN 0.340 nan 8.210 nan 0.000 0.562 148 A N 5.268 128.180 122.820 0.154 0.000 2.425 148 A HA 0.162 4.482 4.320 -0.000 0.000 0.242 148 A C 0.733 178.316 177.584 -0.003 0.000 1.077 148 A CA -0.361 51.705 52.037 0.048 0.000 0.781 148 A CB -0.048 18.909 19.000 -0.072 0.000 1.020 148 A HN 0.915 nan 8.150 nan 0.000 0.494 149 N N -0.293 118.328 118.700 -0.132 0.000 2.699 149 N HA -0.155 4.584 4.740 -0.000 0.000 0.256 149 N C -0.158 175.346 175.510 -0.009 0.000 0.993 149 N CA 1.422 54.411 53.050 -0.101 0.000 0.759 149 N CB -0.958 37.485 38.487 -0.073 0.000 0.906 149 N HN 0.768 nan 8.380 nan 0.000 0.541 150 S N -1.690 114.044 115.700 0.056 0.000 2.806 150 S HA 0.858 5.328 4.470 -0.000 0.000 0.306 150 S C 0.110 174.845 174.600 0.225 0.000 1.167 150 S CA 0.557 58.839 58.200 0.135 0.000 0.847 150 S CB 1.943 65.273 63.200 0.217 0.000 1.216 150 S HN 1.188 nan 8.310 nan 0.000 0.532 151 G N 1.354 110.295 108.800 0.235 0.000 2.746 151 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.685 151 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.685 151 G C -0.696 174.316 174.900 0.186 0.000 1.350 151 G CA -0.025 45.338 45.100 0.439 0.000 0.837 151 G HN 0.680 nan 8.290 nan 0.000 0.564 152 D N -0.062 120.335 120.400 -0.006 0.000 2.323 152 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 152 D C 0.817 176.742 176.300 -0.624 0.000 1.129 152 D CA 0.671 54.437 54.000 -0.390 0.000 0.865 152 D CB -0.115 40.283 40.800 -0.671 0.000 0.913 152 D HN 0.309 nan 8.370 nan 0.000 0.517 153 F N -0.700 119.237 119.950 -0.021 0.000 2.817 153 F HA 0.269 4.795 4.527 -0.000 0.000 0.319 153 F C 1.702 177.506 175.800 0.006 0.000 1.136 153 F CA -0.599 57.400 58.000 -0.001 0.000 1.177 153 F CB 0.617 39.640 39.000 0.038 0.000 1.088 153 F HN -0.019 nan 8.300 nan 0.000 0.520 154 G N 0.731 109.596 108.800 0.109 0.000 2.200 154 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.267 154 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.267 154 G C 1.062 175.949 174.900 -0.020 0.000 0.993 154 G CA 0.556 45.673 45.100 0.029 0.000 0.701 154 G HN 0.703 nan 8.290 nan 0.000 0.524 155 G N -0.948 107.877 108.800 0.041 0.000 2.606 155 G HA2 0.569 4.529 3.960 -0.000 0.000 0.213 155 G HA3 0.569 4.529 3.960 -0.000 0.000 0.213 155 G C -0.040 174.639 174.900 -0.368 0.000 2.020 155 G CA 0.091 45.089 45.100 -0.170 0.000 0.814 155 G HN 0.481 nan 8.290 nan 0.000 0.685 156 Y N -2.026 118.450 120.300 0.293 0.000 2.581 156 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 156 Y C -1.475 174.693 175.900 0.446 0.000 1.036 156 Y CA -1.139 57.129 58.100 0.279 0.000 1.042 156 Y CB 2.210 40.765 38.460 0.158 0.000 1.289 156 Y HN 0.400 nan 8.280 nan 0.000 0.471 157 Y N 1.304 121.830 120.300 0.377 0.000 2.354 157 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 157 Y C -1.206 174.803 175.900 0.182 0.000 1.011 157 Y CA -1.764 56.473 58.100 0.229 0.000 1.099 157 Y CB 1.206 39.746 38.460 0.134 0.000 1.179 157 Y HN 0.887 nan 8.280 nan 0.000 0.442 158 C N 10.337 129.389 119.300 -0.412 0.000 2.373 158 C HA 0.385 4.845 4.460 -0.000 0.000 0.354 158 C C -1.058 173.457 174.990 -0.792 0.000 1.249 158 C CA -1.843 56.949 59.018 -0.377 0.000 1.784 158 C CB 0.069 27.783 27.740 -0.043 0.000 2.408 158 C HN 0.806 nan 8.230 nan 0.000 0.542 159 P HA -0.010 nan 4.420 nan 0.000 0.234 159 P C 1.325 178.487 177.300 -0.231 0.000 1.167 159 P CA 1.015 63.902 63.100 -0.354 0.000 0.763 159 P CB -0.053 31.583 31.700 -0.107 0.000 0.835 160 c N -0.987 117.462 118.600 -0.251 0.000 2.518 160 c HA -0.011 4.559 4.570 -0.000 0.000 0.279 160 c C 1.897 175.622 174.090 -0.607 0.000 1.279 160 c CA 1.059 57.154 56.329 -0.389 0.000 1.703 160 c CB -1.805 40.502 42.510 -0.339 0.000 2.072 160 c HN 0.387 nan 8.230 nan 0.000 0.487 161 H N -1.523 117.553 119.070 0.010 0.000 3.007 161 H HA 0.363 4.918 4.556 -0.000 0.000 0.251 161 H C 1.036 176.354 175.328 -0.017 0.000 1.188 161 H CA 0.568 56.635 56.048 0.032 0.000 1.017 161 H CB -0.052 29.771 29.762 0.101 0.000 1.805 161 H HN 0.388 nan 8.280 nan 0.000 0.659 162 G N 1.298 110.079 108.800 -0.032 0.000 2.368 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.290 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.290 162 G C -0.312 174.556 174.900 -0.054 0.000 1.098 162 G CA 0.261 45.366 45.100 0.009 0.000 1.073 162 G HN 0.302 nan 8.290 nan 0.000 0.511 163 S N 1.163 116.780 115.700 -0.139 0.000 2.438 163 S HA 0.486 4.956 4.470 -0.000 0.000 0.293 163 S C 0.194 174.727 174.600 -0.111 0.000 1.141 163 S CA -0.668 57.462 58.200 -0.116 0.000 1.080 163 S CB 0.668 63.854 63.200 -0.024 0.000 0.978 163 S HN 0.439 nan 8.310 nan 0.000 0.479 164 H N 2.490 121.537 119.070 -0.038 0.000 2.502 164 H HA 0.368 4.924 4.556 -0.000 0.000 0.327 164 H C -1.060 174.080 175.328 -0.314 0.000 1.099 164 H CA 0.088 56.178 56.048 0.071 0.000 1.323 164 H CB 0.787 30.665 29.762 0.193 0.000 1.450 164 H HN 0.538 nan 8.280 nan 0.000 0.502 165 Y N 0.798 121.244 120.300 0.242 0.000 2.477 165 Y HA 0.105 4.655 4.550 -0.000 0.000 0.347 165 Y C 0.259 176.273 175.900 0.190 0.000 0.981 165 Y CA -1.174 57.027 58.100 0.168 0.000 1.033 165 Y CB 1.255 39.906 38.460 0.318 0.000 1.245 165 Y HN 0.614 nan 8.280 nan 0.000 0.455 166 D N 0.275 120.821 120.400 0.244 0.000 2.411 166 D HA 0.390 5.030 4.640 -0.000 0.000 0.251 166 D C 0.921 177.334 176.300 0.189 0.000 1.201 166 D CA -0.419 53.711 54.000 0.217 0.000 0.996 166 D CB 0.812 41.701 40.800 0.147 0.000 1.101 166 D HN 0.595 nan 8.370 nan 0.000 0.504 167 A N -0.291 122.583 122.820 0.091 0.000 2.272 167 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 167 A C 1.884 179.538 177.584 0.116 0.000 1.183 167 A CA 1.426 53.468 52.037 0.008 0.000 0.719 167 A CB -0.875 18.115 19.000 -0.016 0.000 0.771 167 A HN 0.441 nan 8.150 nan 0.000 0.484 168 S N -2.062 113.747 115.700 0.183 0.000 2.511 168 S HA 0.375 4.845 4.470 -0.000 0.000 0.214 168 S C 1.288 176.061 174.600 0.289 0.000 0.997 168 S CA 1.222 59.548 58.200 0.210 0.000 0.908 168 S CB -0.108 63.188 63.200 0.160 0.000 0.803 168 S HN 1.749 nan 8.310 nan 0.000 0.504 169 G N 1.419 110.450 108.800 0.385 0.000 2.141 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 169 G C 0.010 175.157 174.900 0.412 0.000 0.984 169 G CA -0.169 45.189 45.100 0.430 0.000 0.660 169 G HN 0.524 nan 8.290 nan 0.000 0.525 170 R N -0.564 120.129 120.500 0.321 0.000 2.500 170 R HA 0.588 4.928 4.340 -0.000 0.000 0.275 170 R C 0.195 176.575 176.300 0.133 0.000 1.051 170 R CA -0.831 55.404 56.100 0.225 0.000 1.088 170 R CB 1.024 31.387 30.300 0.105 0.000 1.063 170 R HN 0.223 nan 8.270 nan 0.000 0.511 171 I N 2.320 122.880 120.570 -0.017 0.000 2.396 171 I HA 0.042 4.212 4.170 -0.000 0.000 0.289 171 I C 0.657 176.570 176.117 -0.341 0.000 1.056 171 I CA 0.422 61.509 61.300 -0.354 0.000 1.365 171 I CB 0.559 38.389 38.000 -0.284 0.000 1.407 171 I HN 0.525 nan 8.210 nan 0.000 0.509 172 R N 5.452 125.637 120.500 -0.526 0.000 2.194 172 R HA 0.314 4.654 4.340 -0.000 0.000 0.194 172 R C 0.123 176.168 176.300 -0.425 0.000 0.985 172 R CA 0.269 55.977 56.100 -0.654 0.000 1.104 172 R CB -0.084 29.218 30.300 -1.663 0.000 1.092 172 R HN 0.552 nan 8.270 nan 0.000 0.555 173 K N -0.486 119.729 120.400 -0.307 0.000 2.508 173 K HA 0.472 4.792 4.320 -0.000 0.000 0.260 173 K C -0.683 175.915 176.600 -0.002 0.000 0.949 173 K CA 0.070 56.353 56.287 -0.006 0.000 0.834 173 K CB 2.145 34.810 32.500 0.274 0.000 1.365 173 K HN 0.217 nan 8.250 nan 0.000 0.437 174 G N 2.314 111.118 108.800 0.006 0.000 2.409 174 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.421 174 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.421 174 G C -2.556 172.255 174.900 -0.150 0.000 1.259 174 G CA -0.482 44.585 45.100 -0.055 0.000 1.011 174 G HN 0.463 nan 8.290 nan 0.000 0.497 175 P HA 0.385 nan 4.420 nan 0.000 0.226 175 P C 1.070 178.177 177.300 -0.322 0.000 1.160 175 P CA 1.192 64.060 63.100 -0.388 0.000 0.837 175 P CB 0.134 31.345 31.700 -0.814 0.000 0.860 176 A N 1.855 124.523 122.820 -0.254 0.000 2.558 176 A HA -0.005 4.315 4.320 -0.000 0.000 0.262 176 A C -1.221 176.311 177.584 -0.087 0.000 1.049 176 A CA -0.259 51.751 52.037 -0.045 0.000 0.804 176 A CB -0.861 18.168 19.000 0.048 0.000 0.957 176 A HN 0.134 nan 8.150 nan 0.000 0.520 177 P HA -0.125 nan 4.420 nan 0.000 0.210 177 P C 0.015 177.026 177.300 -0.483 0.000 1.185 177 P CA 1.481 64.374 63.100 -0.346 0.000 0.924 177 P CB -0.039 31.446 31.700 -0.358 0.000 0.786 178 Y N -2.321 118.015 120.300 0.059 0.000 2.732 178 Y HA 0.365 4.915 4.550 -0.000 0.000 0.327 178 Y C 1.076 177.051 175.900 0.124 0.000 1.162 178 Y CA -1.284 56.857 58.100 0.068 0.000 1.238 178 Y CB -0.261 38.237 38.460 0.064 0.000 1.443 178 Y HN -0.277 nan 8.280 nan 0.000 0.584 179 N N 0.489 119.380 118.700 0.319 0.000 2.515 179 N HA 0.236 4.976 4.740 -0.000 0.000 0.279 179 N C -0.846 174.822 175.510 0.264 0.000 1.164 179 N CA -0.503 52.724 53.050 0.295 0.000 0.982 179 N CB 0.733 39.351 38.487 0.219 0.000 1.170 179 N HN 0.482 nan 8.380 nan 0.000 0.474 180 L N 1.218 122.584 121.223 0.239 0.000 2.745 180 L HA -0.052 4.288 4.340 -0.000 0.000 0.273 180 L C 1.360 178.271 176.870 0.067 0.000 1.156 180 L CA 0.263 55.130 54.840 0.045 0.000 0.982 180 L CB -0.415 41.565 42.059 -0.132 0.000 1.295 180 L HN 0.530 nan 8.230 nan 0.000 0.483 181 E N 3.190 123.420 120.200 0.050 0.000 2.760 181 E HA -0.086 4.264 4.350 -0.000 0.000 0.268 181 E C -0.988 175.653 176.600 0.068 0.000 0.935 181 E CA -0.138 56.292 56.400 0.049 0.000 0.960 181 E CB 0.697 30.413 29.700 0.027 0.000 0.931 181 E HN 0.317 nan 8.360 nan 0.000 0.483 182 V N 8.161 128.121 119.914 0.075 0.000 2.311 182 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 182 V C -1.720 174.418 176.094 0.072 0.000 1.022 182 V CA -1.457 60.904 62.300 0.101 0.000 0.830 182 V CB 0.859 32.733 31.823 0.086 0.000 1.012 182 V HN 0.751 nan 8.190 nan 0.000 0.452 183 P HA 0.024 nan 4.420 nan 0.000 0.269 183 P C 0.045 177.363 177.300 0.030 0.000 1.215 183 P CA 0.068 63.243 63.100 0.125 0.000 0.780 183 P CB 0.664 32.448 31.700 0.140 0.000 0.898 184 T N 2.899 117.457 114.554 0.007 0.000 2.743 184 T HA 0.372 4.721 4.350 -0.000 0.000 0.290 184 T C -0.617 174.042 174.700 -0.069 0.000 0.908 184 T CA -0.220 61.819 62.100 -0.102 0.000 1.092 184 T CB -1.251 67.593 68.868 -0.040 0.000 0.882 184 T HN 0.348 nan 8.240 nan 0.000 0.531 185 Y N 2.015 122.248 120.300 -0.112 0.000 2.609 185 Y HA 0.684 5.234 4.550 -0.000 0.000 0.342 185 Y C -0.723 175.066 175.900 -0.185 0.000 1.058 185 Y CA -1.580 56.407 58.100 -0.189 0.000 1.055 185 Y CB 1.188 39.461 38.460 -0.311 0.000 1.292 185 Y HN 0.656 nan 8.280 nan 0.000 0.476 186 Q N 0.455 120.278 119.800 0.037 0.000 2.394 186 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 186 Q C -1.444 174.525 176.000 -0.051 0.000 1.089 186 Q CA -0.796 55.014 55.803 0.012 0.000 0.812 186 Q CB 2.136 30.877 28.738 0.004 0.000 1.353 186 Q HN 0.738 nan 8.270 nan 0.000 0.438 187 F N 0.694 120.673 119.950 0.048 0.000 2.743 187 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 187 F C 0.557 176.324 175.800 -0.056 0.000 1.131 187 F CA -0.332 57.652 58.000 -0.027 0.000 1.426 187 F CB 0.970 39.962 39.000 -0.014 0.000 1.116 187 F HN 0.401 nan 8.300 nan 0.000 0.583 188 V N 1.429 121.422 119.914 0.131 0.000 2.596 188 V HA 0.217 4.337 4.120 -0.000 0.000 0.260 188 V C 0.764 176.876 176.094 0.029 0.000 0.968 188 V CA 0.898 63.237 62.300 0.066 0.000 1.172 188 V CB -1.508 30.337 31.823 0.037 0.000 1.014 188 V HN 0.417 nan 8.190 nan 0.000 0.468 189 G N 4.232 113.050 108.800 0.030 0.000 2.864 189 G HA2 0.200 4.160 3.960 -0.000 0.000 0.223 189 G HA3 0.200 4.160 3.960 -0.000 0.000 0.223 189 G C 0.072 174.966 174.900 -0.010 0.000 3.561 189 G CA -0.147 44.951 45.100 -0.005 0.000 0.548 189 G HN 0.691 nan 8.290 nan 0.000 0.377 190 D N 1.494 121.887 120.400 -0.012 0.000 1.733 190 D HA -0.315 4.324 4.640 -0.000 0.000 0.626 190 D C 0.328 176.602 176.300 -0.043 0.000 0.604 190 D CA 1.875 55.861 54.000 -0.023 0.000 1.702 190 D CB -0.233 40.555 40.800 -0.021 0.000 0.225 190 D HN 0.443 nan 8.370 nan 0.000 0.193 191 D N 0.841 121.209 120.400 -0.054 0.000 3.163 191 D HA 0.411 5.051 4.640 -0.000 0.000 0.284 191 D C -0.327 175.902 176.300 -0.120 0.000 1.368 191 D CA -0.219 53.730 54.000 -0.085 0.000 0.895 191 D CB -0.430 40.340 40.800 -0.049 0.000 1.061 191 D HN 0.271 nan 8.370 nan 0.000 0.496 192 L N -0.408 120.742 121.223 -0.122 0.000 2.491 192 L HA 0.557 4.896 4.340 -0.000 0.000 0.254 192 L C -1.065 175.688 176.870 -0.194 0.000 1.048 192 L CA -1.166 53.577 54.840 -0.162 0.000 0.855 192 L CB 2.702 44.691 42.059 -0.115 0.000 1.466 192 L HN -0.236 nan 8.230 nan 0.000 0.409 193 V N 1.559 121.293 119.914 -0.300 0.000 2.577 193 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 193 V C -1.158 174.711 176.094 -0.375 0.000 1.052 193 V CA -0.336 61.705 62.300 -0.433 0.000 0.891 193 V CB 2.060 33.447 31.823 -0.727 0.000 1.017 193 V HN 0.400 nan 8.190 nan 0.000 0.436 194 V N 7.945 127.700 119.914 -0.264 0.000 2.356 194 V HA 0.359 4.478 4.120 -0.000 0.000 0.258 194 V C 0.186 176.171 176.094 -0.183 0.000 1.065 194 V CA -0.143 62.043 62.300 -0.191 0.000 0.935 194 V CB 1.270 33.031 31.823 -0.102 0.000 1.061 194 V HN 0.641 nan 8.190 nan 0.000 0.484 195 V N 4.822 124.581 119.914 -0.259 0.000 2.427 195 V HA 0.997 5.117 4.120 -0.000 0.000 0.286 195 V C 0.664 176.693 176.094 -0.108 0.000 1.034 195 V CA 0.466 62.617 62.300 -0.248 0.000 0.893 195 V CB 1.047 32.531 31.823 -0.565 0.000 0.982 195 V HN 1.100 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.835 108.800 0.059 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 45.255 45.100 0.259 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925