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 3pyt_1_G DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.294 177.300 -0.010 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 12 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 13 K N -0.046 120.347 120.400 -0.012 0.000 2.185 13 K HA 0.571 4.891 4.320 -0.000 0.000 0.240 13 K C 0.903 177.494 176.600 -0.015 0.000 0.983 13 K CA 0.209 56.489 56.287 -0.012 0.000 0.873 13 K CB 1.302 33.796 32.500 -0.010 0.000 1.118 13 K HN 0.180 nan 8.250 nan 0.000 0.441 14 G N 0.102 108.894 108.800 -0.013 0.000 2.168 14 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 14 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 14 G C 0.320 175.211 174.900 -0.015 0.000 0.977 14 G CA 0.789 45.880 45.100 -0.014 0.000 0.659 14 G HN 0.480 nan 8.290 nan 0.000 0.533 15 V N -3.985 115.921 119.914 -0.014 0.000 4.735 15 V HA 0.943 5.063 4.120 -0.000 0.000 0.274 15 V C 0.982 177.069 176.094 -0.012 0.000 1.331 15 V CA 0.509 62.800 62.300 -0.015 0.000 0.760 15 V CB 1.318 33.132 31.823 -0.015 0.000 1.280 15 V HN 0.598 nan 8.190 nan 0.000 0.416 16 S N -0.406 115.287 115.700 -0.011 0.000 2.584 16 S HA 0.330 4.800 4.470 -0.000 0.000 0.189 16 S C -0.672 173.923 174.600 -0.008 0.000 0.869 16 S CA -0.346 57.848 58.200 -0.009 0.000 1.097 16 S CB 0.492 63.687 63.200 -0.009 0.000 1.677 16 S HN 0.677 nan 8.310 nan 0.000 0.460 17 V N 2.472 122.381 119.914 -0.008 0.000 2.572 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 17 V C 0.282 176.371 176.094 -0.008 0.000 1.039 17 V CA 0.207 62.503 62.300 -0.008 0.000 1.055 17 V CB 0.596 32.414 31.823 -0.009 0.000 0.969 17 V HN 0.541 nan 8.190 nan 0.000 0.482 18 E N 3.517 123.712 120.200 -0.008 0.000 2.316 18 E HA 0.407 4.757 4.350 -0.000 0.000 0.254 18 E C -0.815 175.780 176.600 -0.008 0.000 0.902 18 E CA -0.638 55.758 56.400 -0.007 0.000 0.801 18 E CB 1.968 31.665 29.700 -0.006 0.000 1.270 18 E HN 0.449 nan 8.360 nan 0.000 0.414 19 V N 1.397 121.306 119.914 -0.008 0.000 3.681 19 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 19 V C 0.604 176.693 176.094 -0.009 0.000 1.097 19 V CA 0.246 62.541 62.300 -0.010 0.000 1.125 19 V CB 0.798 32.616 31.823 -0.010 0.000 1.140 19 V HN 0.884 nan 8.190 nan 0.000 0.476 20 A N 0.817 123.631 122.820 -0.009 0.000 2.490 20 A HA 0.634 4.954 4.320 -0.000 0.000 0.292 20 A C -2.623 174.956 177.584 -0.009 0.000 1.047 20 A CA -0.573 51.459 52.037 -0.008 0.000 0.632 20 A CB 0.036 19.031 19.000 -0.008 0.000 1.323 20 A HN 0.529 nan 8.150 nan 0.000 0.448 21 P HA -0.015 nan 4.420 nan 0.000 0.199 21 P C 1.505 178.799 177.300 -0.011 0.000 1.085 21 P CA 2.243 65.338 63.100 -0.008 0.000 0.924 21 P CB 0.035 31.732 31.700 -0.006 0.000 0.736 22 G N -1.497 107.297 108.800 -0.010 0.000 2.880 22 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.209 22 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.209 22 G C 0.613 175.505 174.900 -0.014 0.000 1.157 22 G CA -0.013 45.080 45.100 -0.012 0.000 0.779 22 G HN 0.259 nan 8.290 nan 0.000 0.539 23 R N -1.060 119.432 120.500 -0.013 0.000 2.922 23 R HA 0.745 5.085 4.340 -0.000 0.000 0.256 23 R C -2.110 174.182 176.300 -0.013 0.000 1.138 23 R CA -0.882 55.210 56.100 -0.013 0.000 0.995 23 R CB 1.160 31.454 30.300 -0.010 0.000 1.226 23 R HN -0.083 nan 8.270 nan 0.000 0.481 24 V N 1.277 121.184 119.914 -0.012 0.000 2.612 24 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 24 V C -0.793 175.296 176.094 -0.008 0.000 1.059 24 V CA -0.964 61.329 62.300 -0.012 0.000 0.886 24 V CB 2.165 33.979 31.823 -0.015 0.000 1.007 24 V HN 0.642 nan 8.190 nan 0.000 0.426 25 K N 3.966 124.362 120.400 -0.007 0.000 2.276 25 K HA 0.605 4.925 4.320 -0.000 0.000 0.285 25 K C -0.808 175.789 176.600 -0.005 0.000 1.062 25 K CA -0.361 55.923 56.287 -0.006 0.000 0.918 25 K CB 1.625 34.122 32.500 -0.006 0.000 1.055 25 K HN 0.376 nan 8.250 nan 0.000 0.477 26 V N 4.739 124.651 119.914 -0.004 0.000 2.326 26 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 26 V C -0.422 175.669 176.094 -0.004 0.000 1.015 26 V CA -0.782 61.516 62.300 -0.003 0.000 0.823 26 V CB 0.838 32.661 31.823 0.001 0.000 1.009 26 V HN 0.671 nan 8.190 nan 0.000 0.436 27 K N 3.198 123.594 120.400 -0.007 0.000 2.164 27 K HA 0.863 5.183 4.320 -0.000 0.000 0.258 27 K C 0.202 176.794 176.600 -0.012 0.000 0.951 27 K CA -0.519 55.763 56.287 -0.009 0.000 0.844 27 K CB 2.553 35.048 32.500 -0.008 0.000 1.099 27 K HN 0.786 nan 8.250 nan 0.000 0.435 28 G N 1.282 110.073 108.800 -0.015 0.000 2.663 28 G HA2 0.295 4.255 3.960 -0.000 0.000 0.299 28 G HA3 0.295 4.255 3.960 -0.000 0.000 0.299 28 G C -2.488 172.400 174.900 -0.020 0.000 1.372 28 G CA -0.914 44.175 45.100 -0.020 0.000 0.781 28 G HN 0.233 nan 8.290 nan 0.000 0.491 29 P HA -0.076 nan 4.420 nan 0.000 0.215 29 P C 1.795 179.081 177.300 -0.023 0.000 1.157 29 P CA 1.196 64.283 63.100 -0.022 0.000 0.868 29 P CB 0.239 31.923 31.700 -0.026 0.000 0.788 30 K N -0.680 119.703 120.400 -0.029 0.000 1.991 30 K HA 0.013 4.333 4.320 -0.000 0.000 0.212 30 K C 1.554 178.143 176.600 -0.020 0.000 1.049 30 K CA 1.879 58.149 56.287 -0.028 0.000 0.932 30 K CB -1.043 31.434 32.500 -0.039 0.000 0.717 30 K HN 0.350 nan 8.250 nan 0.000 0.441 31 G N -0.404 108.386 108.800 -0.016 0.000 2.435 31 G HA2 0.226 4.186 3.960 -0.000 0.000 0.296 31 G HA3 0.226 4.186 3.960 -0.000 0.000 0.296 31 G C -1.753 173.142 174.900 -0.008 0.000 1.240 31 G CA -0.634 44.460 45.100 -0.011 0.000 0.872 31 G HN 0.039 nan 8.290 nan 0.000 0.480 32 E N -0.256 119.941 120.200 -0.005 0.000 2.218 32 E HA 0.628 4.978 4.350 -0.000 0.000 0.263 32 E C -1.182 175.418 176.600 -0.000 0.000 0.879 32 E CA -0.548 55.850 56.400 -0.004 0.000 0.762 32 E CB 1.587 31.284 29.700 -0.005 0.000 1.166 32 E HN 0.352 nan 8.360 nan 0.000 0.415 33 L N 3.715 124.940 121.223 0.002 0.000 2.349 33 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 33 L C -0.262 176.609 176.870 0.002 0.000 0.996 33 L CA -0.824 54.020 54.840 0.006 0.000 0.825 33 L CB 1.773 43.841 42.059 0.015 0.000 1.243 33 L HN 0.480 nan 8.230 nan 0.000 0.412 34 E N 3.285 123.485 120.200 -0.000 0.000 2.105 34 E HA 0.197 4.547 4.350 -0.000 0.000 0.285 34 E C -0.916 175.682 176.600 -0.003 0.000 1.055 34 E CA -0.193 56.206 56.400 -0.003 0.000 0.843 34 E CB 1.766 31.464 29.700 -0.004 0.000 1.067 34 E HN 0.214 nan 8.360 nan 0.000 0.398 35 V N 6.968 126.879 119.914 -0.005 0.000 2.235 35 V HA 0.178 4.298 4.120 -0.000 0.000 0.266 35 V C -2.234 173.853 176.094 -0.011 0.000 1.055 35 V CA -1.882 60.414 62.300 -0.007 0.000 0.844 35 V CB 0.833 32.653 31.823 -0.005 0.000 1.097 35 V HN 0.436 nan 8.190 nan 0.000 0.453 36 P HA 0.011 nan 4.420 nan 0.000 0.253 36 P C -0.120 177.170 177.300 -0.018 0.000 1.170 36 P CA 0.800 63.893 63.100 -0.013 0.000 0.806 36 P CB 0.256 31.950 31.700 -0.010 0.000 0.775 37 V N 2.174 122.075 119.914 -0.022 0.000 3.096 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.319 37 V C 0.857 176.934 176.094 -0.029 0.000 1.082 37 V CA -0.867 61.414 62.300 -0.030 0.000 1.022 37 V CB 1.583 33.383 31.823 -0.037 0.000 1.103 37 V HN 0.368 nan 8.190 nan 0.000 0.455 38 S N 1.938 117.615 115.700 -0.038 0.000 2.568 38 S HA 0.178 4.648 4.470 -0.000 0.000 0.282 38 S C -1.085 173.492 174.600 -0.037 0.000 1.338 38 S CA -0.584 57.594 58.200 -0.037 0.000 1.045 38 S CB 0.834 64.003 63.200 -0.050 0.000 0.873 38 S HN 0.754 nan 8.310 nan 0.000 0.516 39 P HA -0.015 nan 4.420 nan 0.000 0.220 39 P C 0.755 178.036 177.300 -0.032 0.000 1.154 39 P CA 0.771 63.857 63.100 -0.024 0.000 0.830 39 P CB -0.122 31.571 31.700 -0.012 0.000 0.803 40 E N -1.137 119.036 120.200 -0.044 0.000 2.511 40 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 40 E C 0.694 177.226 176.600 -0.113 0.000 1.066 40 E CA 0.108 56.470 56.400 -0.063 0.000 0.871 40 E CB -0.287 29.378 29.700 -0.057 0.000 0.863 40 E HN 0.120 nan 8.360 nan 0.000 0.520 41 M N 1.346 120.886 119.600 -0.101 0.000 2.283 41 M HA 0.284 4.764 4.480 -0.000 0.000 0.314 41 M C 0.280 176.550 176.300 -0.051 0.000 1.153 41 M CA -0.329 54.917 55.300 -0.090 0.000 1.084 41 M CB 0.896 33.439 32.600 -0.094 0.000 1.468 41 M HN -0.076 nan 8.290 nan 0.000 0.474 42 R N 1.790 122.271 120.500 -0.031 0.000 2.363 42 R HA 0.373 4.713 4.340 -0.000 0.000 0.297 42 R C -0.901 175.388 176.300 -0.018 0.000 1.208 42 R CA -0.478 55.612 56.100 -0.016 0.000 1.121 42 R CB -0.008 30.293 30.300 0.001 0.000 1.124 42 R HN 0.619 nan 8.270 nan 0.000 0.561 43 V N 0.559 120.456 119.914 -0.028 0.000 2.614 43 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 43 V C 0.500 176.585 176.094 -0.015 0.000 1.049 43 V CA -0.396 61.887 62.300 -0.029 0.000 1.038 43 V CB 1.147 32.950 31.823 -0.034 0.000 0.980 43 V HN 0.203 nan 8.190 nan 0.000 0.481 44 V N 3.622 123.529 119.914 -0.011 0.000 3.145 44 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 44 V C 0.389 176.479 176.094 -0.005 0.000 1.238 44 V CA -0.020 62.277 62.300 -0.005 0.000 1.066 44 V CB 2.028 33.852 31.823 0.002 0.000 1.144 44 V HN 1.215 nan 8.190 nan 0.000 0.465 45 V N -2.017 117.896 119.914 -0.003 0.000 2.864 45 V HA 0.430 4.550 4.120 -0.000 0.000 0.378 45 V C -0.130 175.963 176.094 -0.001 0.000 1.346 45 V CA -0.488 61.810 62.300 -0.003 0.000 1.328 45 V CB 0.359 32.180 31.823 -0.004 0.000 1.361 45 V HN 0.760 nan 8.190 nan 0.000 0.641 46 E N 2.109 122.310 120.200 0.001 0.000 2.493 46 E HA 0.140 4.490 4.350 -0.000 0.000 0.255 46 E C 0.716 177.316 176.600 0.000 0.000 0.999 46 E CA 0.814 57.215 56.400 0.002 0.000 0.934 46 E CB 0.532 30.235 29.700 0.004 0.000 0.940 46 E HN 0.821 nan 8.360 nan 0.000 0.473 47 E N 1.129 121.329 120.200 -0.000 0.000 3.374 47 E HA -0.276 4.074 4.350 -0.000 0.000 0.319 47 E C 0.957 177.556 176.600 -0.002 0.000 1.492 47 E CA 1.248 57.648 56.400 -0.001 0.000 1.899 47 E CB -1.149 28.551 29.700 -0.000 0.000 1.894 47 E HN 0.681 nan 8.360 nan 0.000 0.484 48 G N 0.614 109.413 108.800 -0.003 0.000 3.181 48 G HA2 0.347 4.307 3.960 -0.000 0.000 0.219 48 G HA3 0.347 4.307 3.960 -0.000 0.000 0.219 48 G C 0.253 175.150 174.900 -0.004 0.000 1.182 48 G CA 0.627 45.724 45.100 -0.004 0.000 0.791 48 G HN 0.409 nan 8.290 nan 0.000 0.537 49 V N -3.250 116.662 119.914 -0.003 0.000 3.184 49 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 49 V C -0.865 175.227 176.094 -0.003 0.000 1.243 49 V CA -1.096 61.203 62.300 -0.003 0.000 1.058 49 V CB 2.075 33.898 31.823 -0.000 0.000 1.183 49 V HN -0.126 nan 8.190 nan 0.000 0.471 50 V N 0.803 120.715 119.914 -0.003 0.000 2.808 50 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 50 V C -0.200 175.892 176.094 -0.004 0.000 1.099 50 V CA -0.595 61.701 62.300 -0.006 0.000 0.920 50 V CB 2.063 33.880 31.823 -0.011 0.000 1.014 50 V HN 1.022 nan 8.190 nan 0.000 0.425 51 R N 2.070 122.569 120.500 -0.002 0.000 2.810 51 R HA 0.918 5.258 4.340 -0.000 0.000 0.245 51 R C -1.542 174.752 176.300 -0.010 0.000 1.168 51 R CA -0.896 55.207 56.100 0.004 0.000 1.096 51 R CB 2.146 32.456 30.300 0.017 0.000 1.259 51 R HN 0.404 nan 8.270 nan 0.000 0.518 52 V N 1.586 121.500 119.914 -0.000 0.000 2.663 52 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 52 V C -1.247 174.902 176.094 0.092 0.000 1.085 52 V CA -0.547 61.734 62.300 -0.032 0.000 0.916 52 V CB 1.746 33.465 31.823 -0.173 0.000 1.039 52 V HN 0.710 nan 8.190 nan 0.000 0.453 53 E N 3.969 124.231 120.200 0.102 0.000 2.207 53 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 53 E C -0.538 176.153 176.600 0.151 0.000 0.927 53 E CA -1.028 55.469 56.400 0.162 0.000 0.799 53 E CB 2.471 32.218 29.700 0.078 0.000 1.172 53 E HN 0.691 nan 8.360 nan 0.000 0.404 54 R N 1.921 122.505 120.500 0.139 0.000 2.338 54 R HA 0.360 4.700 4.340 -0.000 0.000 0.317 54 R C -2.035 174.310 176.300 0.074 0.000 0.968 54 R CA -1.629 54.531 56.100 0.101 0.000 0.849 54 R CB 0.771 31.129 30.300 0.097 0.000 1.128 54 R HN 0.220 nan 8.270 nan 0.000 0.448 55 P HA -0.166 nan 4.420 nan 0.000 0.229 55 P C -0.215 177.221 177.300 0.227 0.000 1.150 55 P CA 0.981 64.168 63.100 0.145 0.000 0.765 55 P CB 0.188 31.977 31.700 0.147 0.000 0.783 56 S N -2.116 113.758 115.700 0.291 0.000 2.715 56 S HA 0.269 4.739 4.470 -0.000 0.000 0.284 56 S C -1.111 173.541 174.600 0.087 0.000 1.216 56 S CA -0.594 57.687 58.200 0.134 0.000 0.970 56 S CB 0.386 63.584 63.200 -0.004 0.000 1.273 56 S HN -0.225 nan 8.310 nan 0.000 0.509 57 D N 0.808 121.211 120.400 0.005 0.000 2.620 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.260 57 D C -0.740 175.542 176.300 -0.030 0.000 1.367 57 D CA -0.176 53.820 54.000 -0.007 0.000 0.805 57 D CB 0.504 41.293 40.800 -0.017 0.000 1.096 57 D HN 0.498 nan 8.370 nan 0.000 0.488 58 E N 0.381 120.532 120.200 -0.083 0.000 2.384 58 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 58 E C 1.149 177.731 176.600 -0.030 0.000 1.012 58 E CA -0.257 56.083 56.400 -0.101 0.000 0.901 58 E CB 1.307 30.872 29.700 -0.225 0.000 0.967 58 E HN -0.101 nan 8.360 nan 0.000 0.435 59 R N 2.680 123.170 120.500 -0.018 0.000 2.196 59 R HA -0.276 4.064 4.340 -0.000 0.000 0.259 59 R C 1.945 178.267 176.300 0.038 0.000 1.154 59 R CA 2.112 58.218 56.100 0.008 0.000 0.976 59 R CB -0.141 30.160 30.300 0.002 0.000 0.888 59 R HN 0.468 nan 8.270 nan 0.000 0.453 60 R N -1.721 118.805 120.500 0.043 0.000 2.161 60 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 60 R C 2.056 178.466 176.300 0.184 0.000 1.055 60 R CA 1.248 57.402 56.100 0.089 0.000 0.996 60 R CB -0.101 30.246 30.300 0.077 0.000 0.901 60 R HN 0.532 nan 8.270 nan 0.000 0.456 61 H N -0.347 118.739 119.070 0.026 0.000 2.389 61 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 61 H C 1.647 177.015 175.328 0.067 0.000 1.081 61 H CA 1.143 57.217 56.048 0.043 0.000 1.345 61 H CB 0.363 30.143 29.762 0.029 0.000 1.393 61 H HN 0.134 nan 8.280 nan 0.000 0.520 62 K N 0.467 120.965 120.400 0.163 0.000 1.985 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 62 K C 2.499 179.171 176.600 0.121 0.000 1.047 62 K CA 1.297 57.647 56.287 0.105 0.000 0.932 62 K CB -0.128 32.401 32.500 0.049 0.000 0.716 62 K HN 0.042 nan 8.250 nan 0.000 0.439 63 S N 1.712 117.466 115.700 0.091 0.000 2.389 63 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 63 S C 1.965 176.611 174.600 0.076 0.000 1.048 63 S CA 1.563 59.806 58.200 0.072 0.000 1.117 63 S CB -0.512 62.721 63.200 0.056 0.000 1.020 63 S HN 0.214 nan 8.310 nan 0.000 0.430 64 L N 0.510 121.781 121.223 0.080 0.000 2.187 64 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 64 L C 2.487 179.378 176.870 0.034 0.000 1.100 64 L CA 1.210 56.076 54.840 0.043 0.000 0.765 64 L CB -0.575 41.499 42.059 0.024 0.000 0.904 64 L HN 0.497 nan 8.230 nan 0.000 0.437 65 H N 0.107 119.172 119.070 -0.007 0.000 2.267 65 H HA -0.136 4.420 4.556 -0.000 0.000 0.302 65 H C 2.029 177.353 175.328 -0.006 0.000 1.056 65 H CA 1.876 57.916 56.048 -0.013 0.000 1.269 65 H CB -0.223 29.539 29.762 0.001 0.000 1.385 65 H HN 0.273 nan 8.280 nan 0.000 0.501 66 G N 1.587 110.466 108.800 0.132 0.000 2.556 66 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 66 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 66 G C 1.884 176.770 174.900 -0.022 0.000 1.156 66 G CA 1.187 46.320 45.100 0.056 0.000 0.766 66 G HN 0.447 nan 8.290 nan 0.000 0.583 67 L N 1.584 122.802 121.223 -0.009 0.000 2.129 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 67 L C 3.075 179.918 176.870 -0.046 0.000 1.087 67 L CA 3.014 57.842 54.840 -0.019 0.000 0.757 67 L CB -0.747 41.307 42.059 -0.007 0.000 0.896 67 L HN 0.441 nan 8.230 nan 0.000 0.434 68 T N -2.430 112.074 114.554 -0.084 0.000 2.852 68 T HA -0.174 4.176 4.350 -0.000 0.000 0.256 68 T C 1.942 176.577 174.700 -0.108 0.000 1.038 68 T CA 0.703 62.743 62.100 -0.099 0.000 1.141 68 T CB -0.656 68.134 68.868 -0.131 0.000 0.869 68 T HN 0.569 nan 8.240 nan 0.000 0.439 69 R N 1.367 121.771 120.500 -0.161 0.000 2.355 69 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 69 R C 1.301 177.569 176.300 -0.054 0.000 1.107 69 R CA 1.473 57.497 56.100 -0.127 0.000 1.021 69 R CB -0.731 29.472 30.300 -0.161 0.000 0.852 69 R HN 0.393 nan 8.270 nan 0.000 0.475 70 T N 0.583 115.112 114.554 -0.041 0.000 3.071 70 T HA 0.114 4.464 4.350 -0.000 0.000 0.239 70 T C 1.560 176.253 174.700 -0.011 0.000 0.997 70 T CA -0.223 61.868 62.100 -0.015 0.000 1.134 70 T CB 0.008 68.870 68.868 -0.009 0.000 0.928 70 T HN -0.022 nan 8.240 nan 0.000 0.453 71 L N 1.943 123.153 121.223 -0.022 0.000 2.137 71 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 71 L C 2.085 178.949 176.870 -0.009 0.000 1.085 71 L CA 1.615 56.444 54.840 -0.018 0.000 0.760 71 L CB -1.041 41.002 42.059 -0.027 0.000 0.893 71 L HN 0.283 nan 8.230 nan 0.000 0.434 72 I N -0.815 119.745 120.570 -0.017 0.000 2.188 72 I HA -0.146 4.024 4.170 -0.000 0.000 0.237 72 I C 2.754 178.875 176.117 0.008 0.000 1.073 72 I CA 1.252 62.546 61.300 -0.011 0.000 1.359 72 I CB -1.764 36.220 38.000 -0.027 0.000 1.083 72 I HN 0.122 nan 8.210 nan 0.000 0.412 73 A N 1.796 124.620 122.820 0.007 0.000 1.915 73 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 73 A C 2.072 179.689 177.584 0.056 0.000 1.198 73 A CA 2.622 54.673 52.037 0.023 0.000 0.647 73 A CB -1.127 17.886 19.000 0.022 0.000 0.825 73 A HN 0.513 nan 8.150 nan 0.000 0.456 74 N N 0.304 119.049 118.700 0.076 0.000 2.104 74 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 74 N C 1.787 177.402 175.510 0.175 0.000 1.024 74 N CA 1.782 54.925 53.050 0.156 0.000 0.853 74 N CB -0.661 37.874 38.487 0.080 0.000 1.008 74 N HN 0.531 nan 8.380 nan 0.000 0.424 75 A N 0.481 123.354 122.820 0.088 0.000 1.933 75 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 75 A C 2.415 180.025 177.584 0.043 0.000 1.175 75 A CA 1.114 53.191 52.037 0.067 0.000 0.628 75 A CB -0.710 18.308 19.000 0.031 0.000 0.814 75 A HN 0.098 nan 8.150 nan 0.000 0.444 76 V N 1.019 120.949 119.914 0.028 0.000 2.216 76 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 76 V C 2.428 178.506 176.094 -0.026 0.000 1.044 76 V CA 2.164 64.464 62.300 0.000 0.000 0.995 76 V CB -0.638 31.184 31.823 -0.001 0.000 0.633 76 V HN 0.497 nan 8.190 nan 0.000 0.446 77 K N 1.030 121.411 120.400 -0.031 0.000 2.286 77 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 77 K C 2.078 178.511 176.600 -0.279 0.000 1.045 77 K CA 1.457 57.664 56.287 -0.133 0.000 0.935 77 K CB -1.289 31.145 32.500 -0.109 0.000 0.737 77 K HN 0.573 nan 8.250 nan 0.000 0.460 78 G N 1.468 110.199 108.800 -0.114 0.000 2.422 78 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 78 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 78 G C 1.474 176.325 174.900 -0.081 0.000 1.140 78 G CA 1.018 46.082 45.100 -0.060 0.000 0.775 78 G HN 0.293 nan 8.290 nan 0.000 0.545 79 V N -2.362 117.515 119.914 -0.063 0.000 3.621 79 V HA 0.303 4.423 4.120 -0.000 0.000 0.285 79 V C 1.873 177.922 176.094 -0.074 0.000 1.346 79 V CA 0.598 62.866 62.300 -0.054 0.000 1.104 79 V CB 0.287 32.093 31.823 -0.027 0.000 0.913 79 V HN 0.135 nan 8.190 nan 0.000 0.432 80 S N 1.776 117.411 115.700 -0.108 0.000 2.240 80 S HA 0.028 4.498 4.470 -0.000 0.000 0.154 80 S C 1.566 176.090 174.600 -0.126 0.000 1.332 80 S CA 0.997 59.133 58.200 -0.107 0.000 2.219 80 S CB -0.170 62.962 63.200 -0.113 0.000 0.433 80 S HN 0.605 nan 8.310 nan 0.000 0.355 81 E N 0.700 120.804 120.200 -0.160 0.000 2.204 81 E HA 0.232 4.582 4.350 -0.000 0.000 0.195 81 E C 1.068 177.553 176.600 -0.193 0.000 0.990 81 E CA 0.614 56.922 56.400 -0.154 0.000 0.821 81 E CB -0.482 29.127 29.700 -0.151 0.000 0.750 81 E HN 0.642 nan 8.360 nan 0.000 0.477 82 G N -0.679 107.937 108.800 -0.308 0.000 2.725 82 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 82 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 82 G C -0.935 173.687 174.900 -0.462 0.000 1.357 82 G CA -0.422 44.489 45.100 -0.316 0.000 0.866 82 G HN 0.166 nan 8.290 nan 0.000 0.548 83 Y N 0.304 120.593 120.300 -0.017 0.000 2.536 83 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 83 Y C 0.718 176.609 175.900 -0.015 0.000 1.000 83 Y CA 0.064 58.154 58.100 -0.018 0.000 1.051 83 Y CB 2.726 41.174 38.460 -0.021 0.000 1.259 83 Y HN 1.380 nan 8.280 nan 0.000 0.468 84 S N 1.921 117.731 115.700 0.184 0.000 2.567 84 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 84 S C -1.959 172.674 174.600 0.054 0.000 1.152 84 S CA -1.135 57.123 58.200 0.096 0.000 0.835 84 S CB 2.439 65.680 63.200 0.068 0.000 1.115 84 S HN 0.462 nan 8.310 nan 0.000 0.459 85 K N 0.754 121.171 120.400 0.028 0.000 2.400 85 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 85 K C -1.264 175.342 176.600 0.009 0.000 0.995 85 K CA -0.507 55.762 56.287 -0.030 0.000 0.840 85 K CB 1.949 34.378 32.500 -0.118 0.000 1.293 85 K HN 0.914 nan 8.250 nan 0.000 0.445 86 E N 2.830 123.024 120.200 -0.009 0.000 2.176 86 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 86 E C -1.088 175.584 176.600 0.119 0.000 0.893 86 E CA -0.606 55.825 56.400 0.051 0.000 0.761 86 E CB 0.935 30.661 29.700 0.044 0.000 1.133 86 E HN 0.408 nan 8.360 nan 0.000 0.409 87 L N 3.764 125.065 121.223 0.130 0.000 2.372 87 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 87 L C -0.363 176.588 176.870 0.134 0.000 0.989 87 L CA -1.115 53.832 54.840 0.178 0.000 0.841 87 L CB 1.405 43.567 42.059 0.172 0.000 1.225 87 L HN 0.376 nan 8.230 nan 0.000 0.414 88 L N 4.448 125.762 121.223 0.152 0.000 2.395 88 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 88 L C 0.282 177.224 176.870 0.120 0.000 1.133 88 L CA 0.176 55.074 54.840 0.098 0.000 0.812 88 L CB 1.476 43.561 42.059 0.043 0.000 1.125 88 L HN 0.568 nan 8.230 nan 0.000 0.452 89 I N 3.435 124.051 120.570 0.077 0.000 2.925 89 I HA 0.091 4.261 4.170 -0.000 0.000 0.296 89 I C 0.252 176.402 176.117 0.055 0.000 1.413 89 I CA -0.680 60.682 61.300 0.102 0.000 0.932 89 I CB 0.391 38.459 38.000 0.112 0.000 1.873 89 I HN 0.536 nan 8.210 nan 0.000 0.619 90 K N 2.132 122.522 120.400 -0.017 0.000 2.244 90 K HA 0.421 4.741 4.320 -0.000 0.000 0.242 90 K C 0.720 177.234 176.600 -0.144 0.000 1.082 90 K CA 0.012 56.236 56.287 -0.105 0.000 0.841 90 K CB -0.113 32.249 32.500 -0.231 0.000 1.129 90 K HN 0.515 nan 8.250 nan 0.000 0.516 91 G N -0.415 108.284 108.800 -0.168 0.000 2.778 91 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 91 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 91 G C 0.522 175.422 174.900 -0.000 0.000 1.309 91 G CA -0.192 44.779 45.100 -0.214 0.000 0.904 91 G HN 0.296 nan 8.290 nan 0.000 0.593 92 I N 2.752 123.349 120.570 0.044 0.000 2.704 92 I HA -0.070 4.100 4.170 -0.000 0.000 0.162 92 I C 3.260 179.486 176.117 0.181 0.000 0.923 92 I CA 2.866 64.220 61.300 0.090 0.000 1.277 92 I CB -1.208 36.824 38.000 0.052 0.000 1.025 92 I HN 1.141 nan 8.210 nan 0.000 0.395 93 G N -0.479 108.431 108.800 0.185 0.000 2.656 93 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.223 93 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.223 93 G C 0.422 175.373 174.900 0.085 0.000 1.130 93 G CA 0.973 46.119 45.100 0.078 0.000 0.758 93 G HN 0.353 nan 8.290 nan 0.000 0.608 94 Y N 1.293 121.583 120.300 -0.018 0.000 2.805 94 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 94 Y C 1.190 177.089 175.900 -0.002 0.000 1.241 94 Y CA 0.712 58.806 58.100 -0.008 0.000 1.546 94 Y CB 0.131 38.590 38.460 -0.003 0.000 1.248 94 Y HN 0.626 nan 8.280 nan 0.000 0.559 95 R N 0.862 121.419 120.500 0.095 0.000 3.061 95 R HA 0.954 5.294 4.340 -0.000 0.000 0.265 95 R C -2.044 174.273 176.300 0.028 0.000 1.003 95 R CA -1.048 55.086 56.100 0.057 0.000 0.871 95 R CB 1.076 31.394 30.300 0.030 0.000 1.458 95 R HN 0.681 nan 8.270 nan 0.000 0.431 96 A N 0.806 123.632 122.820 0.010 0.000 2.511 96 A HA 0.507 4.827 4.320 -0.000 0.000 0.292 96 A C -1.430 176.144 177.584 -0.017 0.000 1.045 96 A CA -0.807 51.223 52.037 -0.011 0.000 0.870 96 A CB 1.334 20.324 19.000 -0.018 0.000 1.361 96 A HN 0.587 nan 8.150 nan 0.000 0.396 97 R N 1.444 121.930 120.500 -0.023 0.000 2.312 97 R HA 0.491 4.831 4.340 -0.000 0.000 0.311 97 R C -0.302 175.984 176.300 -0.024 0.000 1.004 97 R CA -0.841 55.249 56.100 -0.017 0.000 0.902 97 R CB 1.568 31.859 30.300 -0.014 0.000 1.073 97 R HN 0.636 nan 8.270 nan 0.000 0.457 98 L N 3.494 124.711 121.223 -0.010 0.000 2.426 98 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 98 L C -0.781 176.099 176.870 0.017 0.000 1.169 98 L CA 0.140 54.982 54.840 0.004 0.000 0.836 98 L CB 1.335 43.415 42.059 0.034 0.000 1.112 98 L HN 0.344 nan 8.230 nan 0.000 0.465 99 V N 6.544 126.476 119.914 0.030 0.000 2.462 99 V HA 0.630 4.750 4.120 -0.000 0.000 0.288 99 V C 0.741 176.865 176.094 0.050 0.000 1.020 99 V CA 0.104 62.422 62.300 0.031 0.000 0.857 99 V CB 0.365 32.197 31.823 0.014 0.000 1.013 99 V HN 1.226 nan 8.190 nan 0.000 0.431 100 G N 6.411 115.239 108.800 0.047 0.000 2.634 100 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.318 100 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.318 100 G C 0.815 175.760 174.900 0.076 0.000 1.207 100 G CA 1.382 46.512 45.100 0.050 0.000 0.987 100 G HN 0.721 nan 8.290 nan 0.000 0.547 101 R N 0.793 121.343 120.500 0.084 0.000 2.074 101 R HA 0.665 5.005 4.340 -0.000 0.000 0.218 101 R C 1.758 178.207 176.300 0.248 0.000 1.137 101 R CA 1.332 57.497 56.100 0.110 0.000 0.998 101 R CB -0.827 29.505 30.300 0.053 0.000 0.895 101 R HN 1.050 nan 8.270 nan 0.000 0.442 102 A N 2.512 125.459 122.820 0.211 0.000 2.340 102 A HA 0.538 4.858 4.320 -0.000 0.000 0.268 102 A C -0.121 177.545 177.584 0.136 0.000 1.100 102 A CA -0.639 51.558 52.037 0.268 0.000 0.803 102 A CB 0.133 19.226 19.000 0.155 0.000 1.043 102 A HN 0.396 nan 8.150 nan 0.000 0.488 103 L N 0.234 121.442 121.223 -0.025 0.000 2.287 103 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 103 L C 0.171 176.971 176.870 -0.117 0.000 1.022 103 L CA -0.617 54.133 54.840 -0.150 0.000 0.814 103 L CB 1.173 42.998 42.059 -0.391 0.000 1.217 103 L HN 0.762 nan 8.230 nan 0.000 0.420 104 E N 5.931 126.088 120.200 -0.071 0.000 2.373 104 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 104 E C -1.316 175.243 176.600 -0.068 0.000 1.073 104 E CA -0.585 55.774 56.400 -0.068 0.000 0.894 104 E CB 1.499 31.164 29.700 -0.059 0.000 1.008 104 E HN 0.848 nan 8.360 nan 0.000 0.420 105 L N 0.468 121.657 121.223 -0.057 0.000 2.710 105 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 105 L C -0.620 176.243 176.870 -0.012 0.000 0.940 105 L CA -0.960 53.862 54.840 -0.030 0.000 0.944 105 L CB 1.407 43.455 42.059 -0.019 0.000 1.348 105 L HN 0.437 nan 8.230 nan 0.000 0.425 106 T N 0.543 115.077 114.554 -0.033 0.000 2.780 106 T HA 0.574 4.924 4.350 -0.000 0.000 0.294 106 T C 0.358 174.975 174.700 -0.137 0.000 0.949 106 T CA 0.002 62.065 62.100 -0.061 0.000 1.074 106 T CB 1.371 70.190 68.868 -0.082 0.000 0.910 106 T HN 1.328 nan 8.240 nan 0.000 0.501 107 V N -0.121 119.666 119.914 -0.212 0.000 2.939 107 V HA 0.709 4.829 4.120 -0.000 0.000 0.320 107 V C 0.932 176.452 176.094 -0.956 0.000 1.101 107 V CA -0.208 61.755 62.300 -0.562 0.000 1.345 107 V CB -0.240 31.589 31.823 0.011 0.000 1.079 107 V HN 1.444 nan 8.190 nan 0.000 0.549 108 G N 1.339 109.524 108.800 -1.026 0.000 2.320 108 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 108 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 108 G C 0.016 174.691 174.900 -0.375 0.000 1.033 108 G CA 0.436 45.145 45.100 -0.651 0.000 0.620 108 G HN 0.739 nan 8.290 nan 0.000 0.517 109 F N 1.757 121.638 119.950 -0.114 0.000 2.485 109 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 109 F C 1.926 177.711 175.800 -0.026 0.000 1.203 109 F CA 0.476 58.458 58.000 -0.030 0.000 1.295 109 F CB 0.794 39.800 39.000 0.010 0.000 1.191 109 F HN 0.168 nan 8.300 nan 0.000 0.588 110 S N -0.956 114.888 115.700 0.240 0.000 2.679 110 S HA 0.151 4.621 4.470 -0.000 0.000 0.233 110 S C -0.468 174.246 174.600 0.191 0.000 0.951 110 S CA -0.111 58.175 58.200 0.144 0.000 0.973 110 S CB -0.819 62.443 63.200 0.103 0.000 0.778 110 S HN 0.704 nan 8.310 nan 0.000 0.477 111 H N 0.831 119.951 119.070 0.084 0.000 3.083 111 H HA 0.510 5.066 4.556 -0.000 0.000 0.339 111 H C -3.356 171.990 175.328 0.031 0.000 1.020 111 H CA -1.191 54.872 56.048 0.025 0.000 1.360 111 H CB 1.526 31.275 29.762 -0.023 0.000 1.811 111 H HN 0.008 nan 8.280 nan 0.000 0.493 112 P HA 0.126 nan 4.420 nan 0.000 0.276 112 P C -0.780 176.302 177.300 -0.363 0.000 1.235 112 P CA -0.467 62.475 63.100 -0.264 0.000 0.772 112 P CB 1.033 32.602 31.700 -0.219 0.000 0.871 113 V N 4.573 124.394 119.914 -0.154 0.000 2.353 113 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 113 V C 0.424 176.470 176.094 -0.081 0.000 1.049 113 V CA -0.619 61.617 62.300 -0.108 0.000 0.896 113 V CB 1.097 32.886 31.823 -0.056 0.000 1.025 113 V HN 0.260 nan 8.190 nan 0.000 0.475 114 V N 6.204 126.076 119.914 -0.071 0.000 2.427 114 V HA 0.196 4.316 4.120 -0.000 0.000 0.268 114 V C 0.221 176.314 176.094 -0.001 0.000 1.046 114 V CA -0.120 62.160 62.300 -0.034 0.000 0.970 114 V CB 1.470 33.282 31.823 -0.018 0.000 1.001 114 V HN 0.646 nan 8.190 nan 0.000 0.476 115 V N 5.465 125.382 119.914 0.005 0.000 2.266 115 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 115 V C 0.377 176.559 176.094 0.145 0.000 1.032 115 V CA -0.682 61.647 62.300 0.048 0.000 0.806 115 V CB 1.193 33.022 31.823 0.010 0.000 1.052 115 V HN 0.938 nan 8.190 nan 0.000 0.449 116 E N 7.666 127.943 120.200 0.127 0.000 2.413 116 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 116 E C -2.457 174.251 176.600 0.181 0.000 1.015 116 E CA -1.102 55.386 56.400 0.146 0.000 0.916 116 E CB 1.511 31.259 29.700 0.080 0.000 0.947 116 E HN 0.392 nan 8.360 nan 0.000 0.440 117 P HA 0.312 nan 4.420 nan 0.000 0.293 117 P C -2.518 174.752 177.300 -0.050 0.000 1.300 117 P CA -1.652 61.440 63.100 -0.013 0.000 0.792 117 P CB 0.566 32.091 31.700 -0.293 0.000 0.925 118 P HA 0.074 nan 4.420 nan 0.000 0.267 118 P C 0.131 177.392 177.300 -0.065 0.000 1.200 118 P CA 0.125 63.205 63.100 -0.033 0.000 0.772 118 P CB 0.708 32.399 31.700 -0.014 0.000 0.855 119 E N 0.907 121.081 120.200 -0.043 0.000 2.452 119 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 119 E C 1.144 177.716 176.600 -0.047 0.000 0.987 119 E CA 0.877 57.250 56.400 -0.045 0.000 0.926 119 E CB -0.474 29.209 29.700 -0.027 0.000 0.934 119 E HN 0.772 nan 8.360 nan 0.000 0.452 120 G N 3.342 112.109 108.800 -0.055 0.000 2.194 120 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 120 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 120 G C -0.094 174.767 174.900 -0.065 0.000 0.987 120 G CA 0.101 45.174 45.100 -0.045 0.000 0.635 120 G HN 0.514 nan 8.290 nan 0.000 0.520 121 I N 1.785 122.286 120.570 -0.114 0.000 2.693 121 I HA 0.781 4.951 4.170 -0.000 0.000 0.303 121 I C -0.028 175.914 176.117 -0.292 0.000 1.025 121 I CA 0.068 61.260 61.300 -0.180 0.000 1.086 121 I CB 2.380 40.257 38.000 -0.206 0.000 1.268 121 I HN 0.350 nan 8.210 nan 0.000 0.440 122 T N 3.784 118.143 114.554 -0.325 0.000 3.291 122 T HA 0.548 4.898 4.350 -0.000 0.000 0.344 122 T C -1.034 173.523 174.700 -0.239 0.000 1.293 122 T CA -0.607 61.249 62.100 -0.405 0.000 1.108 122 T CB 0.610 69.367 68.868 -0.185 0.000 1.231 122 T HN 0.259 nan 8.240 nan 0.000 0.474 123 F N -0.373 119.590 119.950 0.022 0.000 2.522 123 F HA 0.913 5.440 4.527 0.000 0.000 0.324 123 F C -0.031 175.783 175.800 0.023 0.000 1.077 123 F CA -1.752 56.263 58.000 0.025 0.000 0.944 123 F CB 0.914 39.933 39.000 0.031 0.000 1.175 123 F HN 0.390 nan 8.300 nan 0.000 0.468 124 E N 0.898 121.252 120.200 0.256 0.000 2.212 124 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 124 E C -1.158 175.500 176.600 0.096 0.000 0.956 124 E CA -0.762 55.727 56.400 0.148 0.000 0.825 124 E CB 2.570 32.328 29.700 0.096 0.000 1.167 124 E HN 0.544 nan 8.360 nan 0.000 0.400 125 V N 5.536 125.487 119.914 0.062 0.000 2.260 125 V HA 0.135 4.255 4.120 -0.000 0.000 0.263 125 V C -1.471 174.641 176.094 0.031 0.000 1.036 125 V CA -1.070 61.249 62.300 0.031 0.000 0.874 125 V CB 0.871 32.699 31.823 0.009 0.000 1.116 125 V HN 0.507 nan 8.190 nan 0.000 0.454 126 P HA -0.143 nan 4.420 nan 0.000 0.215 126 P C 0.265 177.577 177.300 0.021 0.000 1.157 126 P CA 1.364 64.481 63.100 0.028 0.000 0.874 126 P CB 0.641 32.358 31.700 0.028 0.000 0.790 127 E N -2.186 118.026 120.200 0.020 0.000 2.393 127 E HA 0.272 4.622 4.350 -0.000 0.000 0.273 127 E C -2.422 174.188 176.600 0.016 0.000 0.918 127 E CA -2.374 54.036 56.400 0.016 0.000 0.773 127 E CB 1.137 30.846 29.700 0.015 0.000 1.275 127 E HN -0.208 nan 8.360 nan 0.000 0.451 128 P HA -0.202 nan 4.420 nan 0.000 0.221 128 P C 1.191 178.505 177.300 0.024 0.000 1.145 128 P CA 1.331 64.440 63.100 0.015 0.000 0.795 128 P CB 0.123 31.832 31.700 0.014 0.000 0.775 129 T N -2.798 111.770 114.554 0.024 0.000 3.081 129 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 129 T C 0.820 175.539 174.700 0.032 0.000 1.113 129 T CA 0.138 62.256 62.100 0.029 0.000 1.082 129 T CB -0.147 68.731 68.868 0.017 0.000 0.939 129 T HN -0.033 nan 8.240 nan 0.000 0.506 130 R N -0.204 120.314 120.500 0.030 0.000 2.803 130 R HA 0.736 5.076 4.340 -0.000 0.000 0.276 130 R C -1.776 174.546 176.300 0.036 0.000 0.978 130 R CA -0.774 55.349 56.100 0.038 0.000 0.939 130 R CB 2.554 32.874 30.300 0.034 0.000 1.179 130 R HN 0.079 nan 8.270 nan 0.000 0.472 131 V N 3.304 123.246 119.914 0.048 0.000 2.610 131 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 131 V C -0.938 175.200 176.094 0.073 0.000 1.067 131 V CA -0.853 61.472 62.300 0.042 0.000 0.894 131 V CB 1.839 33.667 31.823 0.008 0.000 1.015 131 V HN 0.613 nan 8.190 nan 0.000 0.432 132 R N 3.285 123.839 120.500 0.091 0.000 2.294 132 R HA 0.652 4.992 4.340 -0.000 0.000 0.319 132 R C -0.911 175.488 176.300 0.164 0.000 0.984 132 R CA -0.535 55.627 56.100 0.103 0.000 0.861 132 R CB 1.989 32.338 30.300 0.081 0.000 1.104 132 R HN 0.500 nan 8.270 nan 0.000 0.451 133 V N 0.998 121.004 119.914 0.152 0.000 2.334 133 V HA 0.394 4.514 4.120 -0.000 0.000 0.281 133 V C 0.219 176.376 176.094 0.104 0.000 1.016 133 V CA -0.775 61.640 62.300 0.191 0.000 0.832 133 V CB 1.321 33.265 31.823 0.203 0.000 0.999 133 V HN 0.586 nan 8.190 nan 0.000 0.439 134 S N 2.882 118.624 115.700 0.071 0.000 2.509 134 S HA 0.961 5.431 4.470 -0.000 0.000 0.297 134 S C 0.389 174.995 174.600 0.010 0.000 1.118 134 S CA -0.155 58.071 58.200 0.042 0.000 1.074 134 S CB 1.823 65.041 63.200 0.029 0.000 1.038 134 S HN 1.350 nan 8.310 nan 0.000 0.498 135 G N 0.429 109.254 108.800 0.042 0.000 2.489 135 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 135 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 135 G C -0.121 174.833 174.900 0.090 0.000 1.487 135 G CA -0.867 44.252 45.100 0.032 0.000 0.795 135 G HN 0.530 nan 8.290 nan 0.000 0.513 136 I N -1.202 119.408 120.570 0.067 0.000 2.830 136 I HA 0.179 4.349 4.170 -0.000 0.000 0.263 136 I C 0.530 176.773 176.117 0.210 0.000 1.230 136 I CA -0.104 61.251 61.300 0.093 0.000 1.480 136 I CB -0.163 37.861 38.000 0.040 0.000 1.095 136 I HN 0.284 nan 8.210 nan 0.000 0.455 137 D N 1.257 121.752 120.400 0.158 0.000 2.440 137 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 137 D C 0.896 177.177 176.300 -0.033 0.000 1.084 137 D CA -0.403 53.650 54.000 0.088 0.000 0.843 137 D CB 1.502 42.318 40.800 0.028 0.000 1.097 137 D HN 0.034 nan 8.370 nan 0.000 0.531 138 K N 2.776 123.040 120.400 -0.226 0.000 1.972 138 K HA -0.329 3.991 4.320 -0.000 0.000 0.227 138 K C 1.729 178.185 176.600 -0.240 0.000 1.046 138 K CA 2.288 58.263 56.287 -0.519 0.000 1.013 138 K CB -0.045 32.087 32.500 -0.614 0.000 0.741 138 K HN 0.452 nan 8.250 nan 0.000 0.446 139 Q N 1.200 120.903 119.800 -0.161 0.000 2.105 139 Q HA -0.310 4.030 4.340 -0.000 0.000 0.217 139 Q C 1.894 177.857 176.000 -0.062 0.000 1.029 139 Q CA 2.933 58.682 55.803 -0.090 0.000 0.899 139 Q CB -0.494 28.210 28.738 -0.057 0.000 1.000 139 Q HN 0.370 nan 8.270 nan 0.000 0.414 140 K N -0.681 119.690 120.400 -0.048 0.000 2.026 140 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 140 K C 2.059 178.649 176.600 -0.018 0.000 1.048 140 K CA 1.588 57.861 56.287 -0.023 0.000 0.929 140 K CB -0.221 32.271 32.500 -0.014 0.000 0.713 140 K HN 0.213 nan 8.250 nan 0.000 0.439 141 V N 0.837 120.731 119.914 -0.034 0.000 2.219 141 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 141 V C 2.422 178.502 176.094 -0.024 0.000 1.053 141 V CA 2.325 64.612 62.300 -0.021 0.000 1.009 141 V CB -1.196 30.603 31.823 -0.039 0.000 0.636 141 V HN 0.656 nan 8.190 nan 0.000 0.445 142 G N -1.319 107.441 108.800 -0.067 0.000 2.513 142 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 142 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 142 G C 1.500 176.408 174.900 0.013 0.000 1.160 142 G CA 1.078 46.147 45.100 -0.052 0.000 0.767 142 G HN 0.457 nan 8.290 nan 0.000 0.571 143 Q N 0.074 119.882 119.800 0.013 0.000 1.948 143 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 143 Q C 3.116 179.156 176.000 0.067 0.000 0.992 143 Q CA 1.769 57.595 55.803 0.038 0.000 0.849 143 Q CB -1.066 27.686 28.738 0.023 0.000 0.918 143 Q HN 0.362 nan 8.270 nan 0.000 0.421 144 V N 1.456 121.412 119.914 0.070 0.000 2.370 144 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 144 V C 2.441 178.618 176.094 0.139 0.000 1.068 144 V CA 1.898 64.266 62.300 0.112 0.000 1.061 144 V CB -1.555 30.347 31.823 0.132 0.000 0.656 144 V HN 0.378 nan 8.190 nan 0.000 0.455 145 A N 0.660 123.553 122.820 0.123 0.000 1.842 145 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 145 A C 2.512 180.242 177.584 0.242 0.000 1.206 145 A CA 2.935 55.067 52.037 0.158 0.000 0.630 145 A CB -1.275 17.758 19.000 0.055 0.000 0.839 145 A HN 0.672 nan 8.150 nan 0.000 0.447 146 A N -0.399 122.567 122.820 0.243 0.000 1.908 146 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 146 A C 1.949 179.601 177.584 0.113 0.000 1.181 146 A CA 1.780 53.937 52.037 0.200 0.000 0.627 146 A CB -1.028 18.064 19.000 0.153 0.000 0.818 146 A HN 0.701 nan 8.150 nan 0.000 0.445 147 N N -0.414 118.347 118.700 0.102 0.000 2.247 147 N HA -0.179 4.561 4.740 -0.000 0.000 0.189 147 N C 1.414 176.973 175.510 0.081 0.000 1.009 147 N CA 1.574 54.673 53.050 0.081 0.000 0.872 147 N CB -0.173 38.364 38.487 0.084 0.000 0.980 147 N HN 0.432 nan 8.380 nan 0.000 0.436 148 I N 0.484 121.115 120.570 0.102 0.000 2.429 148 I HA -0.094 4.076 4.170 -0.000 0.000 0.247 148 I C 2.365 178.529 176.117 0.078 0.000 1.099 148 I CA 0.573 61.923 61.300 0.084 0.000 1.422 148 I CB -1.227 36.823 38.000 0.084 0.000 1.112 148 I HN 0.061 nan 8.210 nan 0.000 0.430 149 R N 1.368 121.916 120.500 0.081 0.000 2.154 149 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 149 R C 2.220 178.522 176.300 0.003 0.000 1.155 149 R CA 1.726 57.828 56.100 0.004 0.000 0.979 149 R CB -0.064 30.160 30.300 -0.127 0.000 0.869 149 R HN 0.370 nan 8.270 nan 0.000 0.452 150 A N 1.350 124.187 122.820 0.028 0.000 1.902 150 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 150 A C 1.955 179.587 177.584 0.080 0.000 1.181 150 A CA 1.421 53.480 52.037 0.036 0.000 0.623 150 A CB -0.427 18.595 19.000 0.037 0.000 0.818 150 A HN 0.299 nan 8.150 nan 0.000 0.443 151 I N -1.546 119.085 120.570 0.101 0.000 2.300 151 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 151 I C 1.308 177.627 176.117 0.336 0.000 1.119 151 I CA 1.548 62.950 61.300 0.170 0.000 1.384 151 I CB -1.202 36.893 38.000 0.159 0.000 1.062 151 I HN 0.336 nan 8.210 nan 0.000 0.426 152 R N 0.790 121.419 120.500 0.215 0.000 2.924 152 R HA 0.246 4.586 4.340 -0.000 0.000 0.233 152 R C -0.510 175.816 176.300 0.044 0.000 1.685 152 R CA -0.262 55.940 56.100 0.171 0.000 1.462 152 R CB 0.370 30.785 30.300 0.190 0.000 1.542 152 R HN 0.054 nan 8.270 nan 0.000 0.667 153 K N 1.856 122.254 120.400 -0.004 0.000 2.580 153 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 153 K C -2.134 174.367 176.600 -0.166 0.000 0.960 153 K CA -0.637 55.584 56.287 -0.109 0.000 0.988 153 K CB 0.173 32.615 32.500 -0.097 0.000 0.887 153 K HN 0.225 nan 8.250 nan 0.000 0.509 154 P HA -0.041 nan 4.420 nan 0.000 0.265 154 P C -0.097 177.061 177.300 -0.236 0.000 1.222 154 P CA 0.112 62.931 63.100 -0.467 0.000 0.767 154 P CB 0.829 31.916 31.700 -1.021 0.000 0.801 155 S N 3.428 119.065 115.700 -0.105 0.000 2.564 155 S HA 0.147 4.617 4.470 -0.000 0.000 0.263 155 S C 0.872 175.410 174.600 -0.104 0.000 1.378 155 S CA 0.482 58.651 58.200 -0.053 0.000 0.996 155 S CB -0.055 63.170 63.200 0.042 0.000 0.881 155 S HN 0.481 nan 8.310 nan 0.000 0.555 156 A N 1.840 124.557 122.820 -0.172 0.000 2.605 156 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 156 A C 0.034 177.310 177.584 -0.514 0.000 1.055 156 A CA -0.386 51.474 52.037 -0.296 0.000 0.969 156 A CB -0.025 18.773 19.000 -0.337 0.000 1.236 156 A HN 0.797 nan 8.150 nan 0.000 0.534 157 Y N 0.207 120.334 120.300 -0.288 0.000 2.430 157 Y HA 0.254 4.804 4.550 0.000 0.000 0.254 157 Y C 0.558 176.049 175.900 -0.681 0.000 1.088 157 Y CA 0.116 57.916 58.100 -0.500 0.000 1.267 157 Y CB 0.506 38.593 38.460 -0.622 0.000 1.204 157 Y HN 0.600 nan 8.280 nan 0.000 0.515 158 H N -1.978 117.153 119.070 0.102 0.000 3.121 158 H HA 0.213 4.769 4.556 -0.000 0.000 0.337 158 H C -0.966 174.379 175.328 0.029 0.000 1.198 158 H CA -1.014 55.064 56.048 0.049 0.000 1.274 158 H CB 0.565 30.348 29.762 0.036 0.000 1.954 158 H HN 0.030 nan 8.280 nan 0.000 0.531 159 E N 2.491 122.781 120.200 0.149 0.000 2.752 159 E HA 0.010 4.360 4.350 -0.000 0.000 0.241 159 E C -0.303 176.307 176.600 0.017 0.000 1.016 159 E CA 0.841 57.288 56.400 0.079 0.000 0.952 159 E CB 0.546 30.204 29.700 -0.071 0.000 0.921 159 E HN 0.360 nan 8.360 nan 0.000 0.515 160 K N 1.850 122.290 120.400 0.067 0.000 2.589 160 K HA 0.415 4.735 4.320 -0.000 0.000 0.265 160 K C -0.565 175.957 176.600 -0.131 0.000 0.935 160 K CA 0.162 56.325 56.287 -0.207 0.000 0.850 160 K CB 1.416 33.730 32.500 -0.310 0.000 1.372 160 K HN 0.633 nan 8.250 nan 0.000 0.420 161 G N 2.276 110.889 108.800 -0.312 0.000 2.757 161 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.638 161 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.638 161 G C -0.640 174.368 174.900 0.180 0.000 1.344 161 G CA -0.467 44.618 45.100 -0.025 0.000 0.855 161 G HN 0.500 nan 8.290 nan 0.000 0.537 162 I N 0.864 121.513 120.570 0.131 0.000 2.517 162 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 162 I C 0.284 176.473 176.117 0.119 0.000 1.106 162 I CA -0.269 61.125 61.300 0.155 0.000 1.402 162 I CB -0.968 37.085 38.000 0.088 0.000 1.399 162 I HN 0.371 nan 8.210 nan 0.000 0.535 163 Y N 5.423 125.708 120.300 -0.026 0.000 2.631 163 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 163 Y C 0.709 176.647 175.900 0.064 0.000 1.118 163 Y CA -0.717 57.352 58.100 -0.051 0.000 1.206 163 Y CB 0.504 38.949 38.460 -0.025 0.000 1.337 163 Y HN 0.275 nan 8.280 nan 0.000 0.515 164 Y N -0.009 120.399 120.300 0.180 0.000 2.226 164 Y HA 0.425 4.975 4.550 -0.000 0.000 0.281 164 Y C 1.139 177.098 175.900 0.098 0.000 1.107 164 Y CA 0.667 58.831 58.100 0.107 0.000 1.109 164 Y CB -0.449 38.053 38.460 0.069 0.000 1.047 164 Y HN 0.543 nan 8.280 nan 0.000 0.494 165 A N -0.891 122.105 122.820 0.294 0.000 2.111 165 A HA 0.453 4.773 4.320 -0.000 0.000 0.228 165 A C 0.106 177.781 177.584 0.152 0.000 2.878 165 A CA 0.215 52.350 52.037 0.164 0.000 1.930 165 A CB -1.084 17.985 19.000 0.115 0.000 0.224 165 A HN 0.474 nan 8.150 nan 0.000 0.816 166 G N -0.500 108.410 108.800 0.183 0.000 2.605 166 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 166 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 166 G C -0.406 174.574 174.900 0.134 0.000 1.304 166 G CA -0.558 44.626 45.100 0.140 0.000 0.941 166 G HN 0.371 nan 8.290 nan 0.000 0.475 167 E N 0.615 120.869 120.200 0.091 0.000 2.537 167 E HA 0.023 4.373 4.350 -0.000 0.000 0.269 167 E C -1.922 174.761 176.600 0.138 0.000 1.038 167 E CA -0.138 56.310 56.400 0.080 0.000 0.977 167 E CB 0.329 30.057 29.700 0.048 0.000 0.973 167 E HN 0.240 nan 8.360 nan 0.000 0.456 168 P HA 0.007 nan 4.420 nan 0.000 0.292 168 P C 0.478 177.835 177.300 0.096 0.000 1.287 168 P CA -0.217 63.021 63.100 0.230 0.000 0.800 168 P CB 1.584 33.375 31.700 0.153 0.000 0.945 169 V N 3.968 123.914 119.914 0.052 0.000 2.660 169 V HA -0.219 3.901 4.120 -0.000 0.000 0.257 169 V C 0.913 176.980 176.094 -0.044 0.000 1.088 169 V CA 1.546 63.827 62.300 -0.031 0.000 1.106 169 V CB -1.063 30.704 31.823 -0.094 0.000 0.686 169 V HN 0.804 nan 8.190 nan 0.000 0.481 170 R N 0.000 120.486 120.500 -0.024 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 170 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535