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 3n8k_1_L DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.000 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 I N 2.710 123.280 120.570 0.001 0.000 2.353 4 I HA 0.730 4.900 4.170 -0.001 0.000 0.293 4 I C -0.020 176.098 176.117 0.002 0.000 0.992 4 I CA -1.232 60.066 61.300 -0.003 0.000 1.268 4 I CB 1.700 39.697 38.000 -0.006 0.000 1.387 4 I HN 0.504 nan 8.210 nan 0.000 0.478 5 V N 6.051 125.964 119.914 -0.002 0.000 2.495 5 V HA 0.321 4.441 4.120 -0.001 0.000 0.298 5 V C -0.165 175.921 176.094 -0.013 0.000 1.031 5 V CA -0.863 61.440 62.300 0.005 0.000 0.871 5 V CB 1.721 33.556 31.823 0.018 0.000 0.988 5 V HN 0.633 nan 8.190 nan 0.000 0.432 6 N N 3.286 121.979 118.700 -0.011 0.000 2.426 6 N HA 0.366 5.106 4.740 -0.001 0.000 0.257 6 N C -0.754 174.743 175.510 -0.022 0.000 1.002 6 N CA -0.186 52.840 53.050 -0.040 0.000 0.942 6 N CB 2.139 40.604 38.487 -0.037 0.000 1.112 6 N HN 0.392 nan 8.380 nan 0.000 0.499 7 V N 4.614 124.501 119.914 -0.045 0.000 2.333 7 V HA 0.417 4.536 4.120 -0.001 0.000 0.274 7 V C 0.409 176.485 176.094 -0.031 0.000 1.028 7 V CA -0.540 61.761 62.300 0.002 0.000 0.851 7 V CB 0.576 32.401 31.823 0.003 0.000 1.000 7 V HN 0.463 nan 8.190 nan 0.000 0.456 8 I N 5.283 125.874 120.570 0.035 0.000 2.362 8 I HA 0.464 4.633 4.170 -0.001 0.000 0.289 8 I C -0.284 175.915 176.117 0.137 0.000 0.994 8 I CA -0.372 60.961 61.300 0.055 0.000 1.158 8 I CB 1.544 39.610 38.000 0.110 0.000 1.315 8 I HN 0.501 nan 8.210 nan 0.000 0.451 9 N N 4.409 123.203 118.700 0.157 0.000 2.372 9 N HA 0.468 5.207 4.740 -0.001 0.000 0.291 9 N C 0.071 175.672 175.510 0.152 0.000 1.024 9 N CA -0.234 52.923 53.050 0.178 0.000 0.873 9 N CB 2.475 41.093 38.487 0.219 0.000 1.206 9 N HN 0.761 nan 8.380 nan 0.000 0.486 10 G N 1.338 110.210 108.800 0.121 0.000 2.574 10 G HA2 0.377 4.336 3.960 -0.001 0.000 0.248 10 G HA3 0.377 4.336 3.960 -0.001 0.000 0.248 10 G C -2.586 172.341 174.900 0.045 0.000 1.422 10 G CA -1.083 44.069 45.100 0.086 0.000 1.051 10 G HN 0.277 nan 8.290 nan 0.000 0.560 11 P HA 0.079 nan 4.420 nan 0.000 0.265 11 P C -0.071 177.222 177.300 -0.012 0.000 1.193 11 P CA 0.357 63.459 63.100 0.005 0.000 0.765 11 P CB 0.403 32.110 31.700 0.012 0.000 0.823 12 N N 0.583 119.262 118.700 -0.034 0.000 2.936 12 N HA -0.181 4.559 4.740 -0.001 0.000 0.236 12 N C 0.628 176.080 175.510 -0.097 0.000 0.930 12 N CA 0.823 53.837 53.050 -0.062 0.000 0.966 12 N CB -1.662 36.789 38.487 -0.060 0.000 1.090 12 N HN 0.360 nan 8.380 nan 0.000 0.592 13 L N 0.390 121.571 121.223 -0.071 0.000 2.418 13 L HA 0.102 4.441 4.340 -0.001 0.000 0.218 13 L C 2.360 179.192 176.870 -0.064 0.000 1.125 13 L CA 1.214 56.028 54.840 -0.043 0.000 0.835 13 L CB -0.112 41.976 42.059 0.048 0.000 0.953 13 L HN 0.293 nan 8.230 nan 0.000 0.454 14 G N -0.674 108.033 108.800 -0.156 0.000 2.598 14 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 14 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 14 G C 1.569 176.426 174.900 -0.071 0.000 1.131 14 G CA -0.037 44.940 45.100 -0.205 0.000 0.785 14 G HN 0.134 nan 8.290 nan 0.000 0.539 15 R N -0.277 120.192 120.500 -0.053 0.000 2.317 15 R HA 0.254 4.594 4.340 -0.001 0.000 0.208 15 R C 0.710 177.004 176.300 -0.010 0.000 0.914 15 R CA -0.413 55.669 56.100 -0.029 0.000 1.060 15 R CB -0.387 29.891 30.300 -0.037 0.000 1.015 15 R HN 0.315 nan 8.270 nan 0.000 0.498 16 L N 0.153 121.377 121.223 0.001 0.000 2.573 16 L HA -0.116 4.224 4.340 -0.001 0.000 0.290 16 L C 1.627 178.526 176.870 0.048 0.000 1.247 16 L CA 1.406 56.264 54.840 0.030 0.000 0.876 16 L CB 0.220 42.318 42.059 0.065 0.000 1.123 16 L HN 0.490 nan 8.230 nan 0.000 0.505 17 G N 1.072 109.908 108.800 0.061 0.000 3.211 17 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.206 17 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.206 17 G C 1.132 176.065 174.900 0.055 0.000 1.418 17 G CA 0.715 45.847 45.100 0.054 0.000 0.958 17 G HN 0.711 nan 8.290 nan 0.000 0.567 18 R N 0.760 121.287 120.500 0.045 0.000 2.173 18 R HA 0.429 4.769 4.340 -0.001 0.000 0.208 18 R C 1.454 177.789 176.300 0.058 0.000 1.035 18 R CA 1.489 57.615 56.100 0.044 0.000 1.004 18 R CB -0.411 29.907 30.300 0.031 0.000 0.917 18 R HN 0.568 nan 8.270 nan 0.000 0.462 19 R N 2.087 122.623 120.500 0.060 0.000 2.351 19 R HA 0.012 4.352 4.340 -0.001 0.000 0.318 19 R C -0.715 175.695 176.300 0.184 0.000 1.055 19 R CA 0.122 56.269 56.100 0.078 0.000 0.968 19 R CB -0.088 30.210 30.300 -0.003 0.000 0.974 19 R HN 0.652 nan 8.270 nan 0.000 0.439 20 E N 3.953 124.264 120.200 0.184 0.000 2.024 20 E HA -0.208 4.142 4.350 -0.001 0.000 0.163 20 E C -1.834 174.874 176.600 0.180 0.000 1.490 20 E CA -0.232 56.285 56.400 0.196 0.000 0.586 20 E CB -0.290 29.566 29.700 0.260 0.000 1.041 20 E HN 0.527 nan 8.360 nan 0.000 0.296 21 P HA -0.232 nan 4.420 nan 0.000 0.216 21 P C 1.286 178.616 177.300 0.051 0.000 1.150 21 P CA 1.757 64.911 63.100 0.090 0.000 0.837 21 P CB 0.173 31.909 31.700 0.060 0.000 0.786 22 A N -1.053 121.778 122.820 0.018 0.000 2.067 22 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 22 A C 2.149 179.689 177.584 -0.073 0.000 1.158 22 A CA 1.453 53.478 52.037 -0.018 0.000 0.661 22 A CB -1.297 17.691 19.000 -0.020 0.000 0.801 22 A HN 0.078 nan 8.150 nan 0.000 0.452 23 V N -2.582 117.252 119.914 -0.133 0.000 2.492 23 V HA -0.061 4.058 4.120 -0.001 0.000 0.241 23 V C 1.817 177.661 176.094 -0.416 0.000 1.041 23 V CA 1.240 63.320 62.300 -0.367 0.000 1.057 23 V CB -0.731 30.714 31.823 -0.630 0.000 0.711 23 V HN 0.654 nan 8.190 nan 0.000 0.468 24 Y N 0.245 120.565 120.300 0.035 0.000 2.445 24 Y HA 0.574 5.125 4.550 0.000 0.000 0.247 24 Y C 1.330 177.261 175.900 0.052 0.000 1.129 24 Y CA 0.428 58.559 58.100 0.052 0.000 1.251 24 Y CB 0.708 39.207 38.460 0.064 0.000 1.176 24 Y HN 0.348 nan 8.280 nan 0.000 0.522 25 G N 0.134 109.023 108.800 0.148 0.000 2.710 25 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.668 25 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.668 25 G C 0.678 175.638 174.900 0.101 0.000 1.320 25 G CA -0.448 44.713 45.100 0.103 0.000 0.860 25 G HN 0.439 nan 8.290 nan 0.000 0.538 26 G N -1.022 107.819 108.800 0.069 0.000 3.126 26 G HA2 0.440 4.400 3.960 -0.001 0.000 0.224 26 G HA3 0.440 4.400 3.960 -0.001 0.000 0.224 26 G C 0.714 175.642 174.900 0.047 0.000 1.142 26 G CA 1.233 46.367 45.100 0.056 0.000 0.759 26 G HN 1.071 nan 8.290 nan 0.000 0.550 27 T N 2.162 116.745 114.554 0.049 0.000 2.814 27 T HA 0.383 4.733 4.350 -0.001 0.000 0.297 27 T C 0.945 175.663 174.700 0.030 0.000 0.956 27 T CA 0.031 62.148 62.100 0.029 0.000 1.123 27 T CB 1.160 70.041 68.868 0.021 0.000 0.902 27 T HN 0.317 nan 8.240 nan 0.000 0.528 28 T N 0.367 114.932 114.554 0.018 0.000 2.788 28 T HA 0.123 4.473 4.350 -0.001 0.000 0.287 28 T C 1.267 175.979 174.700 0.019 0.000 1.007 28 T CA -0.608 61.510 62.100 0.031 0.000 1.005 28 T CB 0.675 69.561 68.868 0.030 0.000 1.012 28 T HN 0.682 nan 8.240 nan 0.000 0.530 29 H N 0.210 119.256 119.070 -0.040 0.000 2.428 29 H HA -0.066 4.490 4.556 0.000 0.000 0.296 29 H C 1.173 176.459 175.328 -0.070 0.000 1.062 29 H CA 1.802 57.810 56.048 -0.066 0.000 1.350 29 H CB -0.072 29.655 29.762 -0.057 0.000 1.403 29 H HN 0.669 nan 8.280 nan 0.000 0.533 30 D N 0.716 121.137 120.400 0.036 0.000 2.117 30 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 30 D C 2.087 178.342 176.300 -0.075 0.000 0.987 30 D CA 1.099 55.094 54.000 -0.009 0.000 0.829 30 D CB -0.214 40.596 40.800 0.016 0.000 0.961 30 D HN 0.570 nan 8.370 nan 0.000 0.460 31 E N -0.179 119.980 120.200 -0.068 0.000 2.150 31 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 31 E C 1.985 178.511 176.600 -0.123 0.000 0.985 31 E CA 0.114 56.470 56.400 -0.073 0.000 0.814 31 E CB 0.004 29.679 29.700 -0.041 0.000 0.752 31 E HN 0.110 nan 8.360 nan 0.000 0.466 32 L N 0.540 121.644 121.223 -0.199 0.000 2.027 32 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 32 L C 2.143 178.812 176.870 -0.335 0.000 1.074 32 L CA 1.383 56.041 54.840 -0.302 0.000 0.745 32 L CB -0.404 41.383 42.059 -0.453 0.000 0.898 32 L HN -0.060 nan 8.230 nan 0.000 0.433 33 V N 0.430 120.123 119.914 -0.368 0.000 2.282 33 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 33 V C 2.843 178.839 176.094 -0.163 0.000 1.057 33 V CA 1.872 64.010 62.300 -0.270 0.000 1.032 33 V CB -1.440 30.263 31.823 -0.199 0.000 0.645 33 V HN 0.646 nan 8.190 nan 0.000 0.447 34 A N -0.680 122.064 122.820 -0.126 0.000 1.902 34 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 34 A C 2.213 179.752 177.584 -0.075 0.000 1.181 34 A CA 1.732 53.719 52.037 -0.082 0.000 0.623 34 A CB -0.491 18.473 19.000 -0.061 0.000 0.818 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 L N -0.652 120.518 121.223 -0.088 0.000 2.056 35 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 35 L C 2.452 179.285 176.870 -0.061 0.000 1.078 35 L CA 1.089 55.890 54.840 -0.066 0.000 0.749 35 L CB -0.413 41.608 42.059 -0.063 0.000 0.901 35 L HN 0.383 nan 8.230 nan 0.000 0.433 36 I N -0.380 120.133 120.570 -0.095 0.000 2.179 36 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 36 I C 2.373 178.457 176.117 -0.053 0.000 1.088 36 I CA 1.379 62.634 61.300 -0.075 0.000 1.357 36 I CB -0.274 37.651 38.000 -0.125 0.000 1.051 36 I HN 0.263 nan 8.210 nan 0.000 0.409 37 E N 0.426 120.587 120.200 -0.065 0.000 2.153 37 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 37 E C 2.340 178.920 176.600 -0.033 0.000 0.988 37 E CA 0.830 57.200 56.400 -0.049 0.000 0.811 37 E CB -0.013 29.655 29.700 -0.054 0.000 0.746 37 E HN 0.407 nan 8.360 nan 0.000 0.466 38 R N 0.479 120.959 120.500 -0.033 0.000 2.073 38 R HA -0.130 4.210 4.340 -0.001 0.000 0.229 38 R C 2.287 178.579 176.300 -0.014 0.000 1.120 38 R CA 1.222 57.309 56.100 -0.022 0.000 0.967 38 R CB -0.068 30.219 30.300 -0.021 0.000 0.862 38 R HN 0.008 nan 8.270 nan 0.000 0.436 39 E N 0.852 121.045 120.200 -0.012 0.000 2.072 39 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 39 E C 1.735 178.335 176.600 0.002 0.000 0.985 39 E CA 1.559 57.959 56.400 -0.000 0.000 0.801 39 E CB -0.118 29.587 29.700 0.009 0.000 0.750 39 E HN 0.318 nan 8.360 nan 0.000 0.452 40 A N 0.580 123.398 122.820 -0.004 0.000 1.972 40 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 40 A C 2.378 179.959 177.584 -0.005 0.000 1.169 40 A CA 1.845 53.881 52.037 -0.002 0.000 0.635 40 A CB -0.835 18.159 19.000 -0.009 0.000 0.810 40 A HN 0.367 nan 8.150 nan 0.000 0.446 41 A N -0.350 122.465 122.820 -0.009 0.000 2.015 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 41 A C 1.874 179.454 177.584 -0.006 0.000 1.163 41 A CA 1.424 53.456 52.037 -0.009 0.000 0.646 41 A CB -0.364 18.629 19.000 -0.012 0.000 0.806 41 A HN 0.632 nan 8.150 nan 0.000 0.448 42 E N -0.435 119.762 120.200 -0.004 0.000 2.216 42 E HA 0.003 4.352 4.350 -0.001 0.000 0.192 42 E C 1.393 177.993 176.600 -0.001 0.000 0.988 42 E CA 0.620 57.019 56.400 -0.002 0.000 0.834 42 E CB -0.101 29.599 29.700 0.000 0.000 0.772 42 E HN 0.619 nan 8.360 nan 0.000 0.479 43 L N -0.649 120.574 121.223 0.001 0.000 2.567 43 L HA 0.189 4.529 4.340 -0.001 0.000 0.225 43 L C 1.304 178.172 176.870 -0.003 0.000 1.119 43 L CA 0.336 55.176 54.840 0.001 0.000 0.871 43 L CB 0.273 42.337 42.059 0.008 0.000 1.036 43 L HN 0.225 nan 8.230 nan 0.000 0.459 44 G N 0.569 109.366 108.800 -0.005 0.000 2.136 44 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.242 44 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.242 44 G C 0.015 174.911 174.900 -0.006 0.000 0.989 44 G CA -0.052 45.044 45.100 -0.007 0.000 0.682 44 G HN 0.207 nan 8.290 nan 0.000 0.522 45 L N -0.755 120.465 121.223 -0.004 0.000 2.331 45 L HA 0.873 5.212 4.340 -0.001 0.000 0.268 45 L C 0.662 177.527 176.870 -0.007 0.000 1.015 45 L CA -0.530 54.308 54.840 -0.003 0.000 0.807 45 L CB 1.489 43.550 42.059 0.003 0.000 1.293 45 L HN 0.211 nan 8.230 nan 0.000 0.451 46 K N 0.880 121.274 120.400 -0.009 0.000 2.394 46 K HA 0.816 5.136 4.320 -0.001 0.000 0.260 46 K C -0.678 175.910 176.600 -0.021 0.000 0.967 46 K CA -0.314 55.964 56.287 -0.016 0.000 0.855 46 K CB 1.481 33.971 32.500 -0.015 0.000 1.101 46 K HN 0.706 nan 8.250 nan 0.000 0.433 47 A N 1.583 124.386 122.820 -0.029 0.000 2.276 47 A HA 0.659 4.979 4.320 -0.001 0.000 0.316 47 A C -0.441 177.106 177.584 -0.061 0.000 1.229 47 A CA -0.535 51.479 52.037 -0.039 0.000 0.851 47 A CB 0.805 19.783 19.000 -0.037 0.000 1.165 47 A HN 0.742 nan 8.150 nan 0.000 0.513 48 V N 4.248 124.115 119.914 -0.077 0.000 2.328 48 V HA 0.304 4.423 4.120 -0.001 0.000 0.278 48 V C -0.224 175.777 176.094 -0.155 0.000 1.021 48 V CA -0.381 61.849 62.300 -0.116 0.000 0.838 48 V CB 1.060 32.807 31.823 -0.127 0.000 0.999 48 V HN 0.605 nan 8.190 nan 0.000 0.447 49 V N 6.480 126.300 119.914 -0.157 0.000 2.370 49 V HA 0.606 4.726 4.120 -0.001 0.000 0.283 49 V C 0.121 176.096 176.094 -0.197 0.000 1.023 49 V CA -0.627 61.575 62.300 -0.165 0.000 0.857 49 V CB 1.358 33.084 31.823 -0.162 0.000 0.985 49 V HN 0.837 nan 8.190 nan 0.000 0.443 50 R N 3.033 123.364 120.500 -0.282 0.000 2.725 50 R HA 0.617 4.956 4.340 -0.001 0.000 0.277 50 R C -1.268 174.907 176.300 -0.209 0.000 0.987 50 R CA -0.755 55.077 56.100 -0.448 0.000 0.901 50 R CB 2.521 32.043 30.300 -1.297 0.000 1.207 50 R HN 0.640 nan 8.270 nan 0.000 0.463 51 Q N 1.536 121.320 119.800 -0.026 0.000 2.359 51 Q HA 0.527 4.867 4.340 -0.001 0.000 0.274 51 Q C -1.733 174.435 176.000 0.279 0.000 1.074 51 Q CA -0.288 55.562 55.803 0.078 0.000 0.810 51 Q CB 2.615 31.143 28.738 -0.349 0.000 1.342 51 Q HN 0.614 nan 8.270 nan 0.000 0.427 52 S N 2.160 118.012 115.700 0.252 0.000 2.537 52 S HA 0.356 4.825 4.470 -0.001 0.000 0.270 52 S C -0.814 173.800 174.600 0.024 0.000 1.142 52 S CA -0.454 57.811 58.200 0.109 0.000 0.870 52 S CB 1.135 64.319 63.200 -0.026 0.000 1.112 52 S HN 0.586 nan 8.310 nan 0.000 0.466 53 D N 1.615 122.004 120.400 -0.017 0.000 2.349 53 D HA 0.145 4.784 4.640 -0.001 0.000 0.215 53 D C 0.413 176.688 176.300 -0.041 0.000 1.016 53 D CA 0.539 54.525 54.000 -0.024 0.000 0.870 53 D CB 0.441 41.225 40.800 -0.026 0.000 0.917 53 D HN 0.337 nan 8.370 nan 0.000 0.524 54 S N 0.499 116.155 115.700 -0.075 0.000 2.452 54 S HA 0.064 4.533 4.470 -0.001 0.000 0.284 54 S C 1.158 175.686 174.600 -0.120 0.000 1.171 54 S CA -0.584 57.556 58.200 -0.101 0.000 1.064 54 S CB 1.518 64.636 63.200 -0.135 0.000 0.967 54 S HN 0.068 nan 8.310 nan 0.000 0.484 55 E N 4.529 124.676 120.200 -0.088 0.000 2.085 55 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 55 E C 1.953 178.477 176.600 -0.127 0.000 0.994 55 E CA 1.412 57.761 56.400 -0.086 0.000 0.801 55 E CB -0.274 29.390 29.700 -0.060 0.000 0.743 55 E HN 0.872 nan 8.360 nan 0.000 0.453 56 A N 0.639 123.379 122.820 -0.133 0.000 1.933 56 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 56 A C 2.108 179.546 177.584 -0.244 0.000 1.175 56 A CA 1.811 53.758 52.037 -0.149 0.000 0.628 56 A CB -0.579 18.351 19.000 -0.117 0.000 0.814 56 A HN 0.312 nan 8.150 nan 0.000 0.444 57 Q N -0.017 119.581 119.800 -0.337 0.000 2.123 57 Q HA -0.007 4.333 4.340 -0.001 0.000 0.199 57 Q C 1.829 177.387 176.000 -0.737 0.000 0.966 57 Q CA 1.492 56.917 55.803 -0.629 0.000 0.845 57 Q CB -0.481 27.821 28.738 -0.727 0.000 0.907 57 Q HN 0.660 nan 8.270 nan 0.000 0.439 58 L N -0.452 120.538 121.223 -0.389 0.000 2.083 58 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 58 L C 2.084 178.872 176.870 -0.136 0.000 1.083 58 L CA 0.569 55.336 54.840 -0.121 0.000 0.752 58 L CB -0.527 41.522 42.059 -0.015 0.000 0.899 58 L HN 0.252 nan 8.230 nan 0.000 0.433 59 L N 0.126 121.208 121.223 -0.234 0.000 2.046 59 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 59 L C 2.232 178.749 176.870 -0.588 0.000 1.077 59 L CA 1.854 56.458 54.840 -0.392 0.000 0.747 59 L CB -0.682 41.200 42.059 -0.295 0.000 0.896 59 L HN 0.261 nan 8.230 nan 0.000 0.432 60 D N -1.610 118.585 120.400 -0.342 0.000 2.097 60 D HA -0.247 4.393 4.640 -0.001 0.000 0.195 60 D C 2.006 178.293 176.300 -0.021 0.000 0.989 60 D CA 1.196 55.094 54.000 -0.171 0.000 0.827 60 D CB -0.103 40.566 40.800 -0.217 0.000 0.966 60 D HN 0.241 nan 8.370 nan 0.000 0.456 61 W N 0.593 121.850 121.300 -0.072 0.000 2.363 61 W HA 0.004 4.663 4.660 -0.002 0.000 0.296 61 W C 2.356 178.852 176.519 -0.039 0.000 1.212 61 W CA 0.271 57.594 57.345 -0.036 0.000 1.260 61 W CB -0.989 28.454 29.460 -0.028 0.000 1.131 61 W HN 0.135 nan 8.180 nan 0.000 0.530 62 I N -1.041 119.599 120.570 0.116 0.000 2.353 62 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 62 I C 2.203 178.369 176.117 0.081 0.000 1.119 62 I CA 1.324 62.653 61.300 0.049 0.000 1.417 62 I CB -0.620 37.367 38.000 -0.023 0.000 1.078 62 I HN -0.000 nan 8.210 nan 0.000 0.421 63 H N 0.152 119.269 119.070 0.077 0.000 2.352 63 H HA -0.194 4.362 4.556 -0.001 0.000 0.299 63 H C 2.276 177.642 175.328 0.063 0.000 1.097 63 H CA 1.168 57.249 56.048 0.054 0.000 1.311 63 H CB 0.008 29.790 29.762 0.034 0.000 1.377 63 H HN 0.403 nan 8.280 nan 0.000 0.504 64 Q N 0.311 120.235 119.800 0.207 0.000 2.084 64 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 64 Q C 2.649 178.717 176.000 0.112 0.000 0.978 64 Q CA 1.048 56.941 55.803 0.151 0.000 0.844 64 Q CB -0.036 28.803 28.738 0.168 0.000 0.898 64 Q HN 0.484 nan 8.270 nan 0.000 0.426 65 A N 0.889 123.775 122.820 0.110 0.000 2.015 65 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 65 A C 2.222 179.850 177.584 0.075 0.000 1.163 65 A CA 1.405 53.489 52.037 0.078 0.000 0.646 65 A CB -0.564 18.478 19.000 0.070 0.000 0.806 65 A HN 0.388 nan 8.150 nan 0.000 0.448 66 A N -0.027 122.849 122.820 0.093 0.000 1.897 66 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 66 A C 1.799 179.422 177.584 0.064 0.000 1.181 66 A CA 1.766 53.853 52.037 0.082 0.000 0.620 66 A CB -0.468 18.595 19.000 0.106 0.000 0.821 66 A HN 0.405 nan 8.150 nan 0.000 0.443 67 D N -0.013 120.428 120.400 0.068 0.000 2.117 67 D HA 0.014 4.653 4.640 -0.001 0.000 0.198 67 D C 1.994 178.320 176.300 0.042 0.000 0.982 67 D CA 1.503 55.532 54.000 0.049 0.000 0.828 67 D CB -0.269 40.561 40.800 0.050 0.000 0.967 67 D HN 0.398 nan 8.370 nan 0.000 0.464 68 A N 0.089 122.937 122.820 0.047 0.000 2.208 68 A HA 0.428 4.748 4.320 -0.001 0.000 0.209 68 A C 1.280 178.884 177.584 0.033 0.000 1.161 68 A CA 1.000 53.059 52.037 0.037 0.000 0.782 68 A CB -0.250 18.772 19.000 0.037 0.000 0.816 68 A HN 0.238 nan 8.150 nan 0.000 0.477 69 A N -0.254 122.588 122.820 0.038 0.000 2.745 69 A HA -0.194 4.126 4.320 -0.001 0.000 0.296 69 A C -0.029 177.575 177.584 0.034 0.000 1.500 69 A CA 1.286 53.344 52.037 0.035 0.000 0.766 69 A CB -2.245 16.773 19.000 0.030 0.000 1.030 69 A HN 0.676 nan 8.150 nan 0.000 0.489 70 E N -0.064 120.158 120.200 0.036 0.000 2.204 70 E HA 0.489 4.838 4.350 -0.001 0.000 0.276 70 E C -2.449 174.173 176.600 0.037 0.000 0.974 70 E CA -2.294 54.125 56.400 0.031 0.000 0.815 70 E CB 0.843 30.558 29.700 0.025 0.000 1.119 70 E HN 0.329 nan 8.360 nan 0.000 0.393 71 P HA -0.017 nan 4.420 nan 0.000 0.267 71 P C -1.027 176.298 177.300 0.041 0.000 1.200 71 P CA -0.006 63.122 63.100 0.047 0.000 0.772 71 P CB 0.548 32.281 31.700 0.055 0.000 0.855 72 V N 4.125 124.065 119.914 0.043 0.000 2.588 72 V HA 0.394 4.513 4.120 -0.001 0.000 0.304 72 V C 0.100 176.211 176.094 0.029 0.000 1.042 72 V CA -0.451 61.870 62.300 0.035 0.000 0.877 72 V CB 1.748 33.593 31.823 0.037 0.000 0.996 72 V HN 0.358 nan 8.190 nan 0.000 0.425 73 I N 5.663 126.253 120.570 0.033 0.000 2.330 73 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 73 I C -0.924 175.214 176.117 0.035 0.000 1.001 73 I CA -0.520 60.796 61.300 0.026 0.000 1.193 73 I CB 1.582 39.623 38.000 0.068 0.000 1.345 73 I HN 0.373 nan 8.210 nan 0.000 0.461 74 L N 7.725 128.938 121.223 -0.016 0.000 2.349 74 L HA 0.514 4.854 4.340 -0.001 0.000 0.278 74 L C -0.756 176.067 176.870 -0.077 0.000 0.996 74 L CA -0.148 54.690 54.840 -0.003 0.000 0.825 74 L CB 1.355 43.416 42.059 0.003 0.000 1.243 74 L HN 0.438 nan 8.230 nan 0.000 0.412 75 N N 3.822 122.527 118.700 0.009 0.000 2.621 75 N HA 0.432 5.171 4.740 -0.001 0.000 0.237 75 N C 0.202 175.764 175.510 0.087 0.000 0.997 75 N CA 0.183 53.227 53.050 -0.010 0.000 0.918 75 N CB 1.804 40.353 38.487 0.105 0.000 1.122 75 N HN 0.738 nan 8.380 nan 0.000 0.510 76 A N 2.244 125.114 122.820 0.082 0.000 2.251 76 A HA 0.416 4.736 4.320 -0.001 0.000 0.209 76 A C 1.375 179.009 177.584 0.084 0.000 1.187 76 A CA 0.573 52.659 52.037 0.081 0.000 0.823 76 A CB -0.801 18.231 19.000 0.054 0.000 0.846 76 A HN 0.888 nan 8.150 nan 0.000 0.486 77 G N -0.451 108.427 108.800 0.130 0.000 2.611 77 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.301 77 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.301 77 G C 1.370 176.312 174.900 0.068 0.000 1.233 77 G CA 0.389 45.554 45.100 0.109 0.000 0.993 77 G HN 1.273 nan 8.290 nan 0.000 0.553 78 G N -0.287 108.574 108.800 0.101 0.000 2.448 78 G HA2 0.103 4.063 3.960 -0.001 0.000 0.219 78 G HA3 0.103 4.063 3.960 -0.001 0.000 0.219 78 G C 1.899 176.856 174.900 0.095 0.000 1.127 78 G CA 1.325 46.526 45.100 0.167 0.000 0.766 78 G HN 0.772 nan 8.290 nan 0.000 0.552 79 L N 0.777 122.024 121.223 0.040 0.000 2.362 79 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 79 L C 3.006 179.883 176.870 0.011 0.000 1.134 79 L CA 1.039 55.899 54.840 0.032 0.000 0.807 79 L CB -0.750 41.322 42.059 0.022 0.000 0.927 79 L HN 0.149 nan 8.230 nan 0.000 0.447 80 T N -1.440 113.052 114.554 -0.103 0.000 2.699 80 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 80 T C 1.524 176.148 174.700 -0.125 0.000 1.036 80 T CA 1.446 63.436 62.100 -0.183 0.000 1.147 80 T CB -0.314 68.307 68.868 -0.412 0.000 0.862 80 T HN 0.455 nan 8.240 nan 0.000 0.446 81 H N 0.151 119.337 119.070 0.193 0.000 2.539 81 H HA 0.244 4.799 4.556 -0.001 0.000 0.269 81 H C 2.164 177.677 175.328 0.309 0.000 0.980 81 H CA 1.355 57.526 56.048 0.204 0.000 1.152 81 H CB 0.083 29.964 29.762 0.198 0.000 1.407 81 H HN 0.583 nan 8.280 nan 0.000 0.564 82 T N -3.659 111.124 114.554 0.383 0.000 3.048 82 T HA 0.080 4.430 4.350 -0.001 0.000 0.254 82 T C 1.016 175.775 174.700 0.099 0.000 0.942 82 T CA -0.180 62.097 62.100 0.296 0.000 0.931 82 T CB -0.044 68.915 68.868 0.151 0.000 1.220 82 T HN 0.035 nan 8.240 nan 0.000 0.503 83 S N 1.517 117.235 115.700 0.029 0.000 2.400 83 S HA 0.439 4.908 4.470 -0.001 0.000 0.295 83 S C 1.120 175.545 174.600 -0.292 0.000 1.113 83 S CA -0.572 57.561 58.200 -0.111 0.000 1.064 83 S CB 0.529 63.703 63.200 -0.042 0.000 0.990 83 S HN 0.268 nan 8.310 nan 0.000 0.502 84 V N 5.776 125.434 119.914 -0.427 0.000 2.591 84 V HA -0.061 4.059 4.120 -0.001 0.000 0.249 84 V C 2.570 178.554 176.094 -0.182 0.000 1.053 84 V CA 1.875 63.923 62.300 -0.420 0.000 1.068 84 V CB -1.048 30.536 31.823 -0.398 0.000 0.689 84 V HN 0.915 nan 8.190 nan 0.000 0.462 85 A N 0.024 122.767 122.820 -0.129 0.000 1.877 85 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 85 A C 2.163 179.720 177.584 -0.045 0.000 1.186 85 A CA 2.090 54.088 52.037 -0.065 0.000 0.620 85 A CB -0.559 18.409 19.000 -0.053 0.000 0.822 85 A HN 0.443 nan 8.150 nan 0.000 0.443 86 L N -0.232 120.959 121.223 -0.054 0.000 2.046 86 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 86 L C 2.542 179.405 176.870 -0.012 0.000 1.077 86 L CA 2.250 57.070 54.840 -0.034 0.000 0.747 86 L CB -0.485 41.561 42.059 -0.021 0.000 0.896 86 L HN 0.492 nan 8.230 nan 0.000 0.432 87 R N -0.534 119.956 120.500 -0.017 0.000 2.083 87 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 87 R C 1.830 178.141 176.300 0.017 0.000 1.137 87 R CA 2.089 58.197 56.100 0.013 0.000 0.951 87 R CB -0.419 29.886 30.300 0.008 0.000 0.851 87 R HN 0.398 nan 8.270 nan 0.000 0.434 88 D N 0.149 120.551 120.400 0.002 0.000 2.178 88 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 88 D C 1.693 178.027 176.300 0.057 0.000 0.980 88 D CA 1.409 55.423 54.000 0.023 0.000 0.842 88 D CB -0.196 40.612 40.800 0.012 0.000 0.948 88 D HN 0.421 nan 8.370 nan 0.000 0.472 89 A N 0.163 123.019 122.820 0.061 0.000 1.898 89 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 89 A C 2.421 180.052 177.584 0.079 0.000 1.181 89 A CA 1.078 53.173 52.037 0.098 0.000 0.620 89 A CB -0.810 18.177 19.000 -0.023 0.000 0.819 89 A HN 0.347 nan 8.150 nan 0.000 0.442 90 C N -0.801 118.527 119.300 0.046 0.000 2.456 90 C HA 0.199 4.658 4.460 -0.001 0.000 0.279 90 C C 3.050 178.071 174.990 0.051 0.000 1.427 90 C CA 0.395 59.441 59.018 0.046 0.000 1.778 90 C CB -1.308 26.454 27.740 0.037 0.000 1.842 90 C HN 0.679 nan 8.230 nan 0.000 0.531 91 A N -0.017 122.833 122.820 0.051 0.000 2.168 91 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 91 A C 2.039 179.652 177.584 0.048 0.000 1.152 91 A CA 0.979 53.044 52.037 0.046 0.000 0.716 91 A CB -0.438 18.587 19.000 0.041 0.000 0.794 91 A HN 0.687 nan 8.150 nan 0.000 0.465 92 E N -0.520 119.716 120.200 0.061 0.000 2.371 92 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 92 E C -0.327 176.308 176.600 0.057 0.000 1.012 92 E CA -0.230 56.206 56.400 0.060 0.000 0.860 92 E CB -0.053 29.698 29.700 0.084 0.000 0.811 92 E HN 0.581 nan 8.360 nan 0.000 0.502 93 L N 1.512 122.769 121.223 0.058 0.000 2.462 93 L HA -0.005 4.334 4.340 -0.001 0.000 0.272 93 L C 1.571 178.469 176.870 0.045 0.000 1.166 93 L CA -0.266 54.606 54.840 0.053 0.000 0.880 93 L CB 1.026 43.116 42.059 0.052 0.000 1.142 93 L HN 0.073 nan 8.230 nan 0.000 0.473 94 S N 1.647 117.373 115.700 0.043 0.000 2.456 94 S HA 0.147 4.616 4.470 -0.001 0.000 0.224 94 S C 0.900 175.525 174.600 0.042 0.000 1.035 94 S CA 0.100 58.323 58.200 0.039 0.000 0.940 94 S CB 0.191 63.412 63.200 0.034 0.000 0.799 94 S HN 0.639 nan 8.310 nan 0.000 0.508 95 A N 2.879 125.725 122.820 0.044 0.000 2.304 95 A HA 0.655 4.974 4.320 -0.001 0.000 0.271 95 A C -2.561 175.056 177.584 0.055 0.000 1.091 95 A CA -1.664 50.402 52.037 0.049 0.000 0.812 95 A CB -0.583 18.444 19.000 0.046 0.000 1.056 95 A HN 0.276 nan 8.150 nan 0.000 0.489 96 P HA 0.243 nan 4.420 nan 0.000 0.266 96 P C -0.924 176.412 177.300 0.061 0.000 1.195 96 P CA 0.138 63.287 63.100 0.082 0.000 0.768 96 P CB 0.309 32.096 31.700 0.145 0.000 0.838 97 L N 4.448 125.692 121.223 0.035 0.000 2.343 97 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 97 L C -1.298 175.555 176.870 -0.027 0.000 0.996 97 L CA -0.350 54.497 54.840 0.013 0.000 0.831 97 L CB 0.913 42.981 42.059 0.014 0.000 1.232 97 L HN 0.124 nan 8.230 nan 0.000 0.413 98 I N 4.242 124.787 120.570 -0.041 0.000 2.362 98 I HA 0.379 4.548 4.170 -0.001 0.000 0.289 98 I C 0.047 176.092 176.117 -0.120 0.000 0.994 98 I CA -0.215 61.024 61.300 -0.102 0.000 1.158 98 I CB 1.685 39.613 38.000 -0.120 0.000 1.315 98 I HN 0.612 nan 8.210 nan 0.000 0.451 99 E N 5.659 125.771 120.200 -0.146 0.000 2.289 99 E HA 0.490 4.840 4.350 -0.001 0.000 0.278 99 E C -1.389 175.015 176.600 -0.326 0.000 1.032 99 E CA -0.354 55.916 56.400 -0.216 0.000 0.854 99 E CB 1.047 30.654 29.700 -0.155 0.000 1.046 99 E HN 0.391 nan 8.360 nan 0.000 0.409 100 V N 5.619 125.244 119.914 -0.482 0.000 2.588 100 V HA 0.315 4.434 4.120 -0.001 0.000 0.304 100 V C -0.788 174.890 176.094 -0.694 0.000 1.042 100 V CA -0.794 61.182 62.300 -0.541 0.000 0.877 100 V CB 1.805 33.220 31.823 -0.681 0.000 0.996 100 V HN 0.697 nan 8.190 nan 0.000 0.425 101 H N 4.411 123.388 119.070 -0.155 0.000 2.667 101 H HA 0.507 5.062 4.556 -0.001 0.000 0.353 101 H C 0.681 175.990 175.328 -0.031 0.000 1.072 101 H CA -0.579 55.434 56.048 -0.059 0.000 1.214 101 H CB 2.461 32.212 29.762 -0.018 0.000 1.600 101 H HN 0.474 nan 8.280 nan 0.000 0.527 102 I N 1.050 121.738 120.570 0.198 0.000 2.163 102 I HA -0.181 3.989 4.170 -0.001 0.000 0.240 102 I C 1.252 177.447 176.117 0.129 0.000 1.081 102 I CA 0.988 62.403 61.300 0.191 0.000 1.353 102 I CB 0.039 38.237 38.000 0.329 0.000 1.054 102 I HN 0.415 nan 8.210 nan 0.000 0.407 103 S N 1.010 116.780 115.700 0.118 0.000 2.617 103 S HA 0.136 4.606 4.470 -0.001 0.000 0.269 103 S C 0.173 174.756 174.600 -0.028 0.000 1.292 103 S CA -0.747 57.430 58.200 -0.038 0.000 1.010 103 S CB 0.984 64.051 63.200 -0.223 0.000 0.944 103 S HN 0.216 nan 8.310 nan 0.000 0.536 104 N N 1.555 120.220 118.700 -0.059 0.000 2.406 104 N HA 0.031 4.770 4.740 -0.001 0.000 0.269 104 N C 0.769 176.201 175.510 -0.130 0.000 1.210 104 N CA -0.071 52.949 53.050 -0.050 0.000 0.966 104 N CB 0.411 38.885 38.487 -0.022 0.000 1.293 104 N HN 0.550 nan 8.380 nan 0.000 0.491 105 V N 4.427 124.209 119.914 -0.221 0.000 2.867 105 V HA -0.155 3.964 4.120 -0.001 0.000 0.260 105 V C 1.377 177.190 176.094 -0.468 0.000 1.099 105 V CA 1.504 63.574 62.300 -0.382 0.000 1.122 105 V CB -0.665 30.872 31.823 -0.477 0.000 0.708 105 V HN 0.704 nan 8.190 nan 0.000 0.490 106 H N -0.974 118.016 119.070 -0.133 0.000 2.563 106 H HA 0.318 4.874 4.556 -0.000 0.000 0.264 106 H C 1.895 177.142 175.328 -0.135 0.000 0.957 106 H CA 0.877 56.838 56.048 -0.144 0.000 1.173 106 H CB 0.242 29.939 29.762 -0.110 0.000 1.420 106 H HN 0.506 nan 8.280 nan 0.000 0.551 107 A N 0.934 123.725 122.820 -0.048 0.000 2.345 107 A HA 0.165 4.485 4.320 -0.001 0.000 0.225 107 A C 1.350 178.864 177.584 -0.115 0.000 1.243 107 A CA -0.193 51.804 52.037 -0.067 0.000 0.875 107 A CB 0.179 19.146 19.000 -0.055 0.000 0.929 107 A HN 0.156 nan 8.150 nan 0.000 0.502 108 R N -0.275 120.121 120.500 -0.173 0.000 3.149 108 R HA 0.458 4.798 4.340 -0.001 0.000 0.213 108 R C -0.655 175.480 176.300 -0.276 0.000 1.639 108 R CA -0.929 55.039 56.100 -0.221 0.000 0.930 108 R CB -0.022 30.120 30.300 -0.263 0.000 2.313 108 R HN 0.217 nan 8.270 nan 0.000 0.533 109 E N 1.639 121.594 120.200 -0.407 0.000 2.418 109 E HA -0.081 4.268 4.350 -0.001 0.000 0.261 109 E C 0.689 176.960 176.600 -0.550 0.000 1.070 109 E CA 0.084 56.172 56.400 -0.520 0.000 0.931 109 E CB 0.460 29.634 29.700 -0.877 0.000 0.954 109 E HN 0.361 nan 8.360 nan 0.000 0.439 110 E N 1.673 121.679 120.200 -0.323 0.000 2.110 110 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 110 E C 1.614 178.145 176.600 -0.114 0.000 0.988 110 E CA 1.001 57.311 56.400 -0.151 0.000 0.804 110 E CB -0.102 29.607 29.700 0.016 0.000 0.745 110 E HN 0.660 nan 8.360 nan 0.000 0.458 111 F N -0.274 119.659 119.950 -0.027 0.000 2.546 111 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 111 F C 1.791 177.472 175.800 -0.199 0.000 1.120 111 F CA 0.454 58.449 58.000 -0.009 0.000 1.456 111 F CB -0.435 38.545 39.000 -0.034 0.000 1.088 111 F HN -0.159 nan 8.300 nan 0.000 0.572 112 R N 0.583 120.709 120.500 -0.624 0.000 2.297 112 R HA 0.180 4.519 4.340 -0.001 0.000 0.197 112 R C 1.341 177.379 176.300 -0.436 0.000 0.943 112 R CA 0.122 55.751 56.100 -0.785 0.000 1.038 112 R CB -0.131 29.690 30.300 -0.798 0.000 0.957 112 R HN 0.342 nan 8.270 nan 0.000 0.484 113 R N 0.406 120.636 120.500 -0.450 0.000 2.356 113 R HA 0.081 4.420 4.340 -0.001 0.000 0.234 113 R C -0.093 175.854 176.300 -0.588 0.000 0.929 113 R CA 0.325 56.130 56.100 -0.492 0.000 1.084 113 R CB 0.341 30.356 30.300 -0.475 0.000 1.105 113 R HN 0.279 nan 8.270 nan 0.000 0.515 114 H N -0.582 118.506 119.070 0.031 0.000 2.624 114 H HA 0.104 4.660 4.556 -0.001 0.000 0.233 114 H C -0.304 175.006 175.328 -0.031 0.000 1.376 114 H CA -0.430 55.614 56.048 -0.006 0.000 1.137 114 H CB 0.607 30.333 29.762 -0.060 0.000 1.867 114 H HN -0.054 nan 8.280 nan 0.000 0.547 115 S N 0.604 116.370 115.700 0.109 0.000 2.563 115 S HA -0.094 4.375 4.470 -0.001 0.000 0.294 115 S C 0.980 175.611 174.600 0.052 0.000 1.279 115 S CA -0.132 58.128 58.200 0.101 0.000 1.069 115 S CB 0.221 63.493 63.200 0.120 0.000 0.828 115 S HN 0.350 nan 8.310 nan 0.000 0.497 116 Y N 3.717 124.075 120.300 0.096 0.000 2.516 116 Y HA 0.114 4.663 4.550 -0.001 0.000 0.291 116 Y C 1.644 177.576 175.900 0.053 0.000 1.131 116 Y CA 0.844 58.987 58.100 0.072 0.000 1.281 116 Y CB -0.013 38.481 38.460 0.057 0.000 1.013 116 Y HN 0.610 nan 8.280 nan 0.000 0.554 117 L N -2.380 118.957 121.223 0.190 0.000 2.298 117 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 117 L C 2.282 179.202 176.870 0.083 0.000 1.084 117 L CA 0.417 55.328 54.840 0.118 0.000 0.816 117 L CB -0.462 41.648 42.059 0.084 0.000 0.967 117 L HN -0.069 nan 8.230 nan 0.000 0.460 118 S N 0.783 116.535 115.700 0.086 0.000 2.374 118 S HA -0.113 4.357 4.470 -0.001 0.000 0.227 118 S C -0.480 174.149 174.600 0.049 0.000 1.037 118 S CA 1.630 59.867 58.200 0.061 0.000 1.024 118 S CB -1.068 62.179 63.200 0.077 0.000 0.861 118 S HN 0.306 nan 8.310 nan 0.000 0.456 119 P HA 0.035 nan 4.420 nan 0.000 0.225 119 P C 1.083 178.411 177.300 0.046 0.000 1.148 119 P CA 0.766 63.898 63.100 0.053 0.000 0.779 119 P CB -0.195 31.546 31.700 0.067 0.000 0.780 120 I N -6.457 114.143 120.570 0.050 0.000 4.139 120 I HA 0.427 4.596 4.170 -0.001 0.000 0.335 120 I C 0.760 176.894 176.117 0.027 0.000 1.327 120 I CA -0.585 60.740 61.300 0.041 0.000 1.112 120 I CB -0.088 37.942 38.000 0.051 0.000 1.058 120 I HN -0.298 nan 8.210 nan 0.000 0.396 121 A N 1.283 124.114 122.820 0.018 0.000 2.332 121 A HA 0.440 4.760 4.320 -0.001 0.000 0.258 121 A C 1.313 178.886 177.584 -0.019 0.000 1.087 121 A CA 0.261 52.295 52.037 -0.004 0.000 0.802 121 A CB 0.229 19.216 19.000 -0.020 0.000 1.042 121 A HN 0.312 nan 8.150 nan 0.000 0.489 122 T N 0.730 115.263 114.554 -0.034 0.000 2.737 122 T HA 0.246 4.595 4.350 -0.001 0.000 0.265 122 T C 0.994 175.624 174.700 -0.117 0.000 1.038 122 T CA 1.577 63.644 62.100 -0.055 0.000 1.144 122 T CB -0.229 68.615 68.868 -0.041 0.000 0.866 122 T HN 1.216 nan 8.240 nan 0.000 0.434 123 G N -0.446 108.257 108.800 -0.161 0.000 2.684 123 G HA2 0.559 4.518 3.960 -0.001 0.000 0.290 123 G HA3 0.559 4.518 3.960 -0.001 0.000 0.290 123 G C -2.051 172.757 174.900 -0.154 0.000 1.425 123 G CA -0.618 44.365 45.100 -0.195 0.000 0.822 123 G HN 0.150 nan 8.290 nan 0.000 0.482 124 V N 0.482 120.319 119.914 -0.127 0.000 2.638 124 V HA 0.549 4.669 4.120 -0.001 0.000 0.306 124 V C -0.560 175.478 176.094 -0.093 0.000 1.052 124 V CA -0.549 61.695 62.300 -0.094 0.000 0.885 124 V CB 1.669 33.484 31.823 -0.013 0.000 0.999 124 V HN 0.656 nan 8.190 nan 0.000 0.424 125 I N 4.357 124.857 120.570 -0.117 0.000 2.389 125 I HA 0.643 4.813 4.170 -0.001 0.000 0.288 125 I C -0.856 175.225 176.117 -0.061 0.000 0.999 125 I CA -0.784 60.459 61.300 -0.094 0.000 1.129 125 I CB 2.023 39.947 38.000 -0.128 0.000 1.288 125 I HN 0.289 nan 8.210 nan 0.000 0.444 126 V N 4.713 124.630 119.914 0.005 0.000 2.638 126 V HA 0.626 4.745 4.120 -0.001 0.000 0.306 126 V C 0.697 176.815 176.094 0.040 0.000 1.052 126 V CA 0.026 62.361 62.300 0.058 0.000 0.885 126 V CB 1.631 33.529 31.823 0.125 0.000 0.999 126 V HN 1.020 nan 8.190 nan 0.000 0.424 127 G N 4.036 112.858 108.800 0.037 0.000 2.179 127 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 127 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 127 G C 0.375 175.284 174.900 0.016 0.000 0.977 127 G CA 0.403 45.515 45.100 0.020 0.000 0.641 127 G HN 0.678 nan 8.290 nan 0.000 0.533 128 L N 0.868 122.099 121.223 0.013 0.000 2.728 128 L HA 0.455 4.795 4.340 -0.001 0.000 0.235 128 L C 1.890 178.780 176.870 0.033 0.000 1.197 128 L CA 0.217 55.066 54.840 0.015 0.000 0.992 128 L CB -0.637 41.424 42.059 0.003 0.000 1.263 128 L HN 0.875 nan 8.230 nan 0.000 0.484 129 G N 1.068 109.898 108.800 0.049 0.000 2.564 129 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.273 129 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.273 129 G C 0.543 175.522 174.900 0.131 0.000 1.242 129 G CA 0.310 45.462 45.100 0.087 0.000 0.951 129 G HN 0.134 nan 8.290 nan 0.000 0.564 130 I N 0.971 121.634 120.570 0.156 0.000 2.493 130 I HA -0.035 4.134 4.170 -0.001 0.000 0.254 130 I C 2.768 179.023 176.117 0.231 0.000 1.160 130 I CA 2.391 63.828 61.300 0.229 0.000 1.445 130 I CB -0.157 37.917 38.000 0.123 0.000 1.086 130 I HN 0.611 nan 8.210 nan 0.000 0.433 131 Q N -0.193 119.682 119.800 0.125 0.000 2.364 131 Q HA -0.128 4.211 4.340 -0.001 0.000 0.207 131 Q C 2.180 178.225 176.000 0.075 0.000 0.970 131 Q CA 1.070 56.927 55.803 0.091 0.000 0.888 131 Q CB -0.251 28.519 28.738 0.054 0.000 0.951 131 Q HN 0.622 nan 8.270 nan 0.000 0.469 132 G N -0.205 108.618 108.800 0.038 0.000 2.442 132 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 132 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 132 G C 0.815 175.657 174.900 -0.096 0.000 1.141 132 G CA 0.874 45.932 45.100 -0.069 0.000 0.763 132 G HN 0.401 nan 8.290 nan 0.000 0.554 133 Y N 0.613 120.907 120.300 -0.009 0.000 2.145 133 Y HA -0.029 4.521 4.550 -0.001 0.000 0.286 133 Y C 2.832 178.728 175.900 -0.007 0.000 1.145 133 Y CA 1.023 59.114 58.100 -0.016 0.000 1.148 133 Y CB -0.314 38.130 38.460 -0.026 0.000 0.981 133 Y HN 0.073 nan 8.280 nan 0.000 0.507 134 L N -0.726 120.596 121.223 0.165 0.000 2.093 134 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 134 L C 2.088 179.001 176.870 0.072 0.000 1.085 134 L CA 1.048 55.945 54.840 0.095 0.000 0.755 134 L CB -0.693 41.408 42.059 0.071 0.000 0.904 134 L HN 0.285 nan 8.230 nan 0.000 0.435 135 L N -0.167 121.091 121.223 0.059 0.000 2.156 135 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 135 L C 2.873 179.784 176.870 0.067 0.000 1.095 135 L CA 0.821 55.692 54.840 0.052 0.000 0.770 135 L CB -0.656 41.420 42.059 0.027 0.000 0.914 135 L HN 0.204 nan 8.230 nan 0.000 0.439 136 A N 0.165 123.012 122.820 0.044 0.000 1.930 136 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 136 A C 2.267 179.925 177.584 0.122 0.000 1.175 136 A CA 1.151 53.220 52.037 0.054 0.000 0.627 136 A CB -0.555 18.439 19.000 -0.010 0.000 0.815 136 A HN 0.329 nan 8.150 nan 0.000 0.443 137 L N -0.949 120.334 121.223 0.100 0.000 2.046 137 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 137 L C 2.884 179.810 176.870 0.094 0.000 1.077 137 L CA 1.558 56.452 54.840 0.090 0.000 0.747 137 L CB -0.420 41.679 42.059 0.066 0.000 0.896 137 L HN 0.385 nan 8.230 nan 0.000 0.432 138 R N -1.286 119.273 120.500 0.099 0.000 2.075 138 R HA -0.216 4.123 4.340 -0.001 0.000 0.232 138 R C 2.266 178.642 176.300 0.127 0.000 1.126 138 R CA 1.643 57.797 56.100 0.091 0.000 0.963 138 R CB -0.617 29.732 30.300 0.082 0.000 0.858 138 R HN 0.287 nan 8.270 nan 0.000 0.435 139 Y N 1.586 121.919 120.300 0.056 0.000 2.181 139 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 139 Y C 1.843 177.834 175.900 0.151 0.000 1.146 139 Y CA 1.482 59.638 58.100 0.093 0.000 1.164 139 Y CB -0.170 38.297 38.460 0.013 0.000 0.982 139 Y HN -0.059 nan 8.280 nan 0.000 0.515 140 L N -0.254 121.049 121.223 0.135 0.000 2.201 140 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 140 L C 2.691 179.562 176.870 0.000 0.000 1.105 140 L CA 0.851 55.722 54.840 0.053 0.000 0.775 140 L CB -0.762 41.366 42.059 0.115 0.000 0.913 140 L HN 0.366 nan 8.230 nan 0.000 0.440 141 A N -0.210 122.614 122.820 0.007 0.000 2.015 141 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 141 A C 2.055 179.602 177.584 -0.061 0.000 1.163 141 A CA 1.390 53.418 52.037 -0.015 0.000 0.646 141 A CB -0.190 18.810 19.000 0.001 0.000 0.806 141 A HN 0.313 nan 8.150 nan 0.000 0.448 142 E N -1.112 119.031 120.200 -0.095 0.000 2.385 142 E HA 0.134 4.484 4.350 -0.001 0.000 0.194 142 E C 0.070 176.411 176.600 -0.432 0.000 1.013 142 E CA 0.395 56.666 56.400 -0.216 0.000 0.866 142 E CB 0.087 29.670 29.700 -0.195 0.000 0.832 142 E HN 0.806 nan 8.360 nan 0.000 0.500 143 H N 0.000 118.893 119.070 -0.295 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 143 H CA 0.000 55.884 56.048 -0.273 0.000 1.023 143 H CB 0.000 29.466 29.762 -0.493 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496