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 1kmi_1_Z DATA FIRST_RESID 5 DATA SEQUENCE SIKPADEHSA GDIIARIGSL TRMLRDSLRE LGLDQAIAEA AEAIPDARDR DATA SEQUENCE LYYVVQMTAQ AAERALNSVE ASQPHQDQME KSAKALTQRW DDWFADPIDL DATA SEQUENCE ADARELVTDT RQFLADVPAH TSFTNAQLLK IMMAQDFQDL TGQVIKRMMD DATA SEQUENCE VIQEIERQLL MVLLXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSQDQ DATA SEQUENCE VDDLLDSLG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.603 174.600 0.005 0.000 1.055 5 S CA 0.000 58.203 58.200 0.005 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 I N 1.255 121.828 120.570 0.005 0.000 4.244 6 I HA 0.558 4.728 4.170 -0.000 0.000 0.318 6 I C -0.148 175.972 176.117 0.006 0.000 1.282 6 I CA 0.571 61.873 61.300 0.005 0.000 1.276 6 I CB 0.385 38.387 38.000 0.004 0.000 1.183 6 I HN 0.385 nan 8.210 nan 0.000 0.431 7 K N 1.831 122.235 120.400 0.007 0.000 2.471 7 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 7 K C -2.252 174.354 176.600 0.010 0.000 0.938 7 K CA -1.328 54.963 56.287 0.008 0.000 0.796 7 K CB 1.943 34.446 32.500 0.006 0.000 1.161 7 K HN -0.013 nan 8.250 nan 0.000 0.425 8 P HA 0.562 nan 4.420 nan 0.000 0.325 8 P C -0.664 176.644 177.300 0.013 0.000 1.382 8 P CA -0.352 62.756 63.100 0.013 0.000 0.863 8 P CB 0.625 32.336 31.700 0.017 0.000 2.140 9 A N -1.402 121.427 122.820 0.015 0.000 1.749 9 A HA 0.177 4.497 4.320 -0.000 0.000 0.187 9 A C 0.052 177.643 177.584 0.012 0.000 1.742 9 A CA 0.091 52.135 52.037 0.011 0.000 1.133 9 A CB -1.072 17.932 19.000 0.006 0.000 0.996 9 A HN 0.338 nan 8.150 nan 0.000 0.585 10 D N 2.640 123.043 120.400 0.005 0.000 2.821 10 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 10 D C -0.337 175.965 176.300 0.003 0.000 1.071 10 D CA 0.606 54.601 54.000 -0.008 0.000 1.182 10 D CB -0.312 40.477 40.800 -0.019 0.000 1.161 10 D HN 0.434 nan 8.370 nan 0.000 0.449 11 E N 0.289 120.507 120.200 0.031 0.000 2.166 11 E HA 0.170 4.520 4.350 -0.000 0.000 0.275 11 E C -0.275 176.391 176.600 0.109 0.000 0.941 11 E CA -1.012 55.448 56.400 0.101 0.000 0.784 11 E CB 0.772 30.528 29.700 0.094 0.000 1.115 11 E HN 0.344 nan 8.360 nan 0.000 0.399 12 H N 0.860 119.930 119.070 -0.000 0.000 3.209 12 H HA -0.102 4.454 4.556 0.000 0.000 0.297 12 H C 0.445 175.773 175.328 -0.000 0.000 0.936 12 H CA 0.343 56.391 56.048 -0.000 0.000 1.392 12 H CB 0.055 29.817 29.762 -0.000 0.000 1.349 12 H HN 0.361 nan 8.280 nan 0.000 0.568 13 S N 1.669 117.426 115.700 0.095 0.000 2.669 13 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 13 S C 1.602 176.238 174.600 0.060 0.000 1.225 13 S CA -0.572 57.663 58.200 0.057 0.000 0.991 13 S CB 1.627 64.842 63.200 0.026 0.000 0.987 13 S HN 0.752 nan 8.310 nan 0.000 0.552 14 A N 1.270 124.113 122.820 0.038 0.000 1.940 14 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 14 A C 2.131 179.732 177.584 0.029 0.000 1.176 14 A CA 1.746 53.800 52.037 0.030 0.000 0.631 14 A CB -1.775 17.236 19.000 0.019 0.000 0.814 14 A HN 1.098 nan 8.150 nan 0.000 0.446 15 G N -0.257 108.559 108.800 0.025 0.000 2.404 15 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 15 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 15 G C 1.148 176.065 174.900 0.029 0.000 1.174 15 G CA 1.060 46.173 45.100 0.021 0.000 0.780 15 G HN 0.475 nan 8.290 nan 0.000 0.537 16 D N 0.686 121.109 120.400 0.039 0.000 2.182 16 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 16 D C 2.490 178.837 176.300 0.078 0.000 0.986 16 D CA 0.586 54.618 54.000 0.053 0.000 0.847 16 D CB 0.041 40.874 40.800 0.054 0.000 0.942 16 D HN 0.233 nan 8.370 nan 0.000 0.467 17 I N 0.943 121.558 120.570 0.075 0.000 2.193 17 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 17 I C 2.670 178.806 176.117 0.033 0.000 1.084 17 I CA 0.601 61.934 61.300 0.054 0.000 1.365 17 I CB -1.044 36.973 38.000 0.028 0.000 1.064 17 I HN -0.005 nan 8.210 nan 0.000 0.410 18 I N 1.464 122.049 120.570 0.025 0.000 2.208 18 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 18 I C 2.814 178.941 176.117 0.018 0.000 1.097 18 I CA 1.452 62.762 61.300 0.017 0.000 1.363 18 I CB -0.526 37.482 38.000 0.014 0.000 1.051 18 I HN 0.148 nan 8.210 nan 0.000 0.413 19 A N 0.749 123.582 122.820 0.021 0.000 1.948 19 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 19 A C 2.332 179.928 177.584 0.020 0.000 1.177 19 A CA 2.269 54.317 52.037 0.018 0.000 0.636 19 A CB -0.569 18.442 19.000 0.019 0.000 0.815 19 A HN 0.321 nan 8.150 nan 0.000 0.449 20 R N -0.013 120.503 120.500 0.027 0.000 2.093 20 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 20 R C 1.767 178.077 176.300 0.017 0.000 1.101 20 R CA 1.406 57.522 56.100 0.026 0.000 0.979 20 R CB -0.696 29.627 30.300 0.039 0.000 0.877 20 R HN 0.560 nan 8.270 nan 0.000 0.441 21 I N -0.122 120.457 120.570 0.015 0.000 2.264 21 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 21 I C 2.222 178.344 176.117 0.008 0.000 1.111 21 I CA 1.569 62.874 61.300 0.009 0.000 1.382 21 I CB -0.674 37.330 38.000 0.007 0.000 1.060 21 I HN 0.397 nan 8.210 nan 0.000 0.418 22 G N 0.209 109.014 108.800 0.009 0.000 2.440 22 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 22 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 22 G C 1.750 176.654 174.900 0.007 0.000 1.154 22 G CA 1.044 46.148 45.100 0.007 0.000 0.767 22 G HN 0.400 nan 8.290 nan 0.000 0.552 23 S N 0.622 116.327 115.700 0.008 0.000 2.383 23 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 23 S C 2.241 176.845 174.600 0.007 0.000 1.026 23 S CA 0.875 59.079 58.200 0.008 0.000 0.981 23 S CB -0.221 62.985 63.200 0.010 0.000 0.818 23 S HN 0.315 nan 8.310 nan 0.000 0.472 24 L N 0.903 122.131 121.223 0.007 0.000 2.217 24 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 24 L C 2.592 179.464 176.870 0.004 0.000 1.107 24 L CA 0.883 55.726 54.840 0.006 0.000 0.783 24 L CB -0.956 41.106 42.059 0.006 0.000 0.919 24 L HN 0.264 nan 8.230 nan 0.000 0.442 25 T N -0.253 114.304 114.554 0.004 0.000 2.701 25 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 25 T C 2.069 176.771 174.700 0.003 0.000 1.040 25 T CA 1.301 63.403 62.100 0.003 0.000 1.147 25 T CB -0.051 68.819 68.868 0.003 0.000 0.865 25 T HN 0.286 nan 8.240 nan 0.000 0.426 26 R N 0.478 120.980 120.500 0.003 0.000 2.092 26 R HA 0.092 4.432 4.340 -0.000 0.000 0.231 26 R C 2.508 178.810 176.300 0.002 0.000 1.119 26 R CA 1.187 57.288 56.100 0.003 0.000 0.970 26 R CB -0.359 29.943 30.300 0.003 0.000 0.864 26 R HN 0.344 nan 8.270 nan 0.000 0.440 27 M N 0.646 120.247 119.600 0.003 0.000 2.108 27 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 27 M C 2.039 178.340 176.300 0.002 0.000 1.066 27 M CA 1.480 56.781 55.300 0.003 0.000 1.107 27 M CB -0.057 32.545 32.600 0.004 0.000 1.356 27 M HN 0.192 nan 8.290 nan 0.000 0.406 28 L N 0.476 121.700 121.223 0.002 0.000 1.948 28 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 28 L C 2.470 179.341 176.870 0.001 0.000 1.074 28 L CA 2.211 57.052 54.840 0.002 0.000 0.753 28 L CB -1.050 41.010 42.059 0.001 0.000 0.888 28 L HN 0.356 nan 8.230 nan 0.000 0.432 29 R N -0.528 119.972 120.500 0.001 0.000 2.196 29 R HA -0.263 4.077 4.340 -0.000 0.000 0.259 29 R C 1.564 177.865 176.300 0.001 0.000 1.154 29 R CA 2.466 58.566 56.100 0.001 0.000 0.976 29 R CB -0.737 29.563 30.300 0.001 0.000 0.888 29 R HN 0.577 nan 8.270 nan 0.000 0.453 30 D N -0.710 119.691 120.400 0.001 0.000 2.333 30 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 30 D C 1.683 177.983 176.300 0.001 0.000 0.984 30 D CA 0.757 54.758 54.000 0.001 0.000 0.873 30 D CB 0.269 41.070 40.800 0.001 0.000 0.935 30 D HN 0.262 nan 8.370 nan 0.000 0.521 31 S N 0.601 116.302 115.700 0.001 0.000 2.395 31 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 31 S C 2.218 176.818 174.600 0.001 0.000 1.027 31 S CA 0.320 58.521 58.200 0.001 0.000 0.965 31 S CB 0.089 63.289 63.200 0.001 0.000 0.812 31 S HN 0.198 nan 8.310 nan 0.000 0.482 32 L N 0.968 122.192 121.223 0.001 0.000 2.005 32 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 32 L C 2.665 179.535 176.870 0.000 0.000 1.072 32 L CA 1.104 55.945 54.840 0.000 0.000 0.744 32 L CB -0.430 41.629 42.059 0.000 0.000 0.895 32 L HN 0.159 nan 8.230 nan 0.000 0.433 33 R N 0.498 120.998 120.500 0.000 0.000 2.127 33 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 33 R C 2.026 178.326 176.300 0.000 0.000 1.134 33 R CA 1.741 57.841 56.100 0.000 0.000 0.975 33 R CB -0.162 30.138 30.300 0.000 0.000 0.865 33 R HN 0.370 nan 8.270 nan 0.000 0.447 34 E N -0.863 119.337 120.200 0.000 0.000 2.201 34 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 34 E C 1.442 178.042 176.600 0.000 0.000 0.957 34 E CA 0.533 56.933 56.400 0.000 0.000 0.858 34 E CB 0.048 29.748 29.700 0.000 0.000 0.816 34 E HN 0.356 nan 8.360 nan 0.000 0.475 35 L N -0.232 120.991 121.223 0.000 0.000 2.599 35 L HA 0.227 4.567 4.340 -0.000 0.000 0.230 35 L C 1.040 177.910 176.870 0.000 0.000 1.141 35 L CA 0.429 55.270 54.840 0.000 0.000 0.877 35 L CB -0.261 41.798 42.059 0.000 0.000 1.009 35 L HN 0.415 nan 8.230 nan 0.000 0.447 36 G N 0.793 109.593 108.800 0.000 0.000 2.246 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 36 G C 0.460 175.360 174.900 -0.000 0.000 1.055 36 G CA 0.107 45.206 45.100 -0.000 0.000 0.851 36 G HN 0.366 nan 8.290 nan 0.000 0.500 37 L N -0.414 120.809 121.223 0.000 0.000 2.808 37 L HA 0.214 4.554 4.340 -0.000 0.000 0.246 37 L C 1.898 178.768 176.870 -0.000 0.000 1.153 37 L CA 0.390 55.230 54.840 0.000 0.000 0.956 37 L CB 0.224 42.283 42.059 0.000 0.000 1.270 37 L HN 0.334 nan 8.230 nan 0.000 0.528 38 D N 0.803 121.203 120.400 -0.000 0.000 2.224 38 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 38 D C 1.799 178.099 176.300 -0.001 0.000 0.965 38 D CA 1.114 55.114 54.000 -0.000 0.000 0.852 38 D CB 0.635 41.435 40.800 -0.000 0.000 0.947 38 D HN 0.298 nan 8.370 nan 0.000 0.494 39 Q N 0.911 120.711 119.800 -0.001 0.000 1.916 39 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 39 Q C 2.168 178.168 176.000 -0.001 0.000 0.983 39 Q CA 2.330 58.133 55.803 -0.001 0.000 0.846 39 Q CB -0.780 27.957 28.738 -0.001 0.000 0.909 39 Q HN 0.157 nan 8.270 nan 0.000 0.427 40 A N 0.913 123.733 122.820 -0.000 0.000 1.893 40 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 40 A C 2.065 179.649 177.584 -0.000 0.000 1.309 40 A CA 2.344 54.381 52.037 -0.000 0.000 0.681 40 A CB -1.532 17.468 19.000 0.000 0.000 0.842 40 A HN 0.586 nan 8.150 nan 0.000 0.468 41 I N -0.447 120.123 120.570 -0.000 0.000 3.164 41 I HA -0.172 3.998 4.170 -0.000 0.000 0.278 41 I C 2.161 178.278 176.117 -0.001 0.000 1.320 41 I CA 0.689 61.989 61.300 -0.000 0.000 1.422 41 I CB -0.338 37.662 38.000 -0.000 0.000 1.066 41 I HN 0.427 nan 8.210 nan 0.000 0.503 42 A N -0.175 122.644 122.820 -0.001 0.000 2.229 42 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 42 A C 2.039 179.622 177.584 -0.001 0.000 1.193 42 A CA 0.035 52.071 52.037 -0.001 0.000 0.879 42 A CB 0.026 19.025 19.000 -0.001 0.000 0.911 42 A HN 0.309 nan 8.150 nan 0.000 0.492 43 E N -0.279 119.920 120.200 -0.001 0.000 2.318 43 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 43 E C 1.977 178.576 176.600 -0.001 0.000 0.998 43 E CA 0.634 57.033 56.400 -0.001 0.000 0.859 43 E CB 0.064 29.764 29.700 -0.001 0.000 0.812 43 E HN 0.584 nan 8.360 nan 0.000 0.492 44 A N 0.883 123.703 122.820 -0.000 0.000 1.984 44 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 44 A C 2.220 179.804 177.584 0.000 0.000 1.173 44 A CA 0.953 52.991 52.037 0.000 0.000 0.673 44 A CB -0.065 18.935 19.000 0.001 0.000 0.830 44 A HN 0.230 nan 8.150 nan 0.000 0.453 45 A N -0.117 122.702 122.820 -0.001 0.000 2.066 45 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 45 A C 1.559 179.142 177.584 -0.002 0.000 1.157 45 A CA 1.113 53.150 52.037 -0.001 0.000 0.670 45 A CB -0.251 18.747 19.000 -0.002 0.000 0.804 45 A HN 0.546 nan 8.150 nan 0.000 0.453 46 E N -0.620 119.579 120.200 -0.002 0.000 2.444 46 E HA 0.286 4.636 4.350 -0.000 0.000 0.191 46 E C 1.354 177.952 176.600 -0.003 0.000 1.041 46 E CA 0.334 56.732 56.400 -0.003 0.000 0.883 46 E CB 0.250 29.948 29.700 -0.004 0.000 1.024 46 E HN 0.590 nan 8.360 nan 0.000 0.470 47 A N 0.835 123.654 122.820 -0.001 0.000 2.063 47 A HA 0.021 4.341 4.320 -0.000 0.000 0.211 47 A C 1.946 179.531 177.584 0.002 0.000 1.177 47 A CA 0.031 52.068 52.037 -0.000 0.000 0.759 47 A CB 0.105 19.106 19.000 0.001 0.000 0.857 47 A HN 0.073 nan 8.150 nan 0.000 0.468 48 I N 0.641 121.212 120.570 0.001 0.000 2.208 48 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 48 I C -0.636 175.480 176.117 -0.000 0.000 1.097 48 I CA 1.377 62.678 61.300 0.002 0.000 1.363 48 I CB -2.398 35.602 38.000 -0.000 0.000 1.051 48 I HN 0.144 nan 8.210 nan 0.000 0.413 49 P HA -0.144 nan 4.420 nan 0.000 0.221 49 P C 1.378 178.675 177.300 -0.004 0.000 1.145 49 P CA 1.421 64.516 63.100 -0.008 0.000 0.795 49 P CB 0.067 31.762 31.700 -0.009 0.000 0.775 50 D N -0.560 119.841 120.400 0.000 0.000 2.232 50 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 50 D C 1.871 178.180 176.300 0.015 0.000 0.982 50 D CA 0.947 54.950 54.000 0.003 0.000 0.892 50 D CB -0.311 40.489 40.800 -0.001 0.000 1.040 50 D HN -0.064 nan 8.370 nan 0.000 0.463 51 A N 1.582 124.412 122.820 0.016 0.000 2.104 51 A HA -0.260 4.060 4.320 -0.000 0.000 0.223 51 A C 2.201 179.812 177.584 0.045 0.000 1.164 51 A CA 2.167 54.221 52.037 0.029 0.000 0.659 51 A CB -0.925 18.089 19.000 0.024 0.000 0.808 51 A HN 0.564 nan 8.150 nan 0.000 0.465 52 R N -1.089 119.431 120.500 0.034 0.000 2.189 52 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 52 R C 0.940 177.288 176.300 0.079 0.000 1.074 52 R CA 1.328 57.453 56.100 0.041 0.000 0.991 52 R CB -0.370 29.927 30.300 -0.004 0.000 0.883 52 R HN 0.378 nan 8.270 nan 0.000 0.457 53 D N 1.327 121.772 120.400 0.074 0.000 2.162 53 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 53 D C 1.895 178.298 176.300 0.171 0.000 0.964 53 D CA 0.824 54.895 54.000 0.119 0.000 0.847 53 D CB -0.026 40.812 40.800 0.064 0.000 0.988 53 D HN 0.283 nan 8.370 nan 0.000 0.480 54 R N 0.361 120.928 120.500 0.112 0.000 2.148 54 R HA 0.033 4.373 4.340 -0.000 0.000 0.227 54 R C 2.248 178.660 176.300 0.186 0.000 1.103 54 R CA 0.432 56.607 56.100 0.126 0.000 0.983 54 R CB -0.068 30.268 30.300 0.059 0.000 0.874 54 R HN 0.176 nan 8.270 nan 0.000 0.451 55 L N -0.847 120.471 121.223 0.159 0.000 2.509 55 L HA -0.036 4.304 4.340 -0.000 0.000 0.222 55 L C 1.232 178.210 176.870 0.180 0.000 1.123 55 L CA 0.399 55.325 54.840 0.143 0.000 0.856 55 L CB 0.131 42.258 42.059 0.113 0.000 0.985 55 L HN 0.170 nan 8.230 nan 0.000 0.456 56 Y N -2.055 118.289 120.300 0.073 0.000 2.458 56 Y HA -0.061 4.489 4.550 0.000 0.000 0.256 56 Y C 1.833 177.779 175.900 0.076 0.000 1.159 56 Y CA -0.035 58.096 58.100 0.051 0.000 1.261 56 Y CB 0.215 38.702 38.460 0.045 0.000 1.119 56 Y HN 0.140 nan 8.280 nan 0.000 0.524 57 Y N -1.112 119.205 120.300 0.028 0.000 2.230 57 Y HA -0.025 4.525 4.550 0.000 0.000 0.294 57 Y C 2.074 177.936 175.900 -0.063 0.000 1.120 57 Y CA 1.586 59.677 58.100 -0.015 0.000 1.129 57 Y CB -0.600 37.874 38.460 0.024 0.000 1.040 57 Y HN -0.187 nan 8.280 nan 0.000 0.519 58 V N -0.230 119.683 119.914 -0.003 0.000 2.546 58 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 58 V C 2.072 178.033 176.094 -0.222 0.000 1.076 58 V CA 1.807 64.043 62.300 -0.106 0.000 1.087 58 V CB -0.689 31.154 31.823 0.032 0.000 0.674 58 V HN 0.379 nan 8.190 nan 0.000 0.470 59 V N -1.070 118.704 119.914 -0.234 0.000 3.235 59 V HA -0.089 4.031 4.120 -0.000 0.000 0.259 59 V C 2.330 178.206 176.094 -0.363 0.000 1.133 59 V CA 0.923 63.049 62.300 -0.289 0.000 1.128 59 V CB -0.089 31.555 31.823 -0.298 0.000 0.757 59 V HN 0.507 nan 8.190 nan 0.000 0.469 60 Q N -0.507 119.049 119.800 -0.408 0.000 1.969 60 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 60 Q C 2.377 178.157 176.000 -0.366 0.000 0.978 60 Q CA 1.298 56.879 55.803 -0.371 0.000 0.830 60 Q CB -0.393 28.138 28.738 -0.345 0.000 0.896 60 Q HN 0.414 nan 8.270 nan 0.000 0.431 61 M N 0.378 119.695 119.600 -0.472 0.000 2.144 61 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 61 M C 2.116 178.128 176.300 -0.479 0.000 1.067 61 M CA 1.475 56.525 55.300 -0.417 0.000 1.095 61 M CB -1.557 30.789 32.600 -0.424 0.000 1.365 61 M HN 0.167 nan 8.290 nan 0.000 0.406 62 T N 1.126 115.380 114.554 -0.500 0.000 2.708 62 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 62 T C 1.703 176.168 174.700 -0.392 0.000 1.037 62 T CA 1.659 63.428 62.100 -0.552 0.000 1.146 62 T CB -0.247 68.389 68.868 -0.388 0.000 0.865 62 T HN 0.533 nan 8.240 nan 0.000 0.435 63 A N 0.488 123.133 122.820 -0.292 0.000 2.239 63 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 63 A C 2.022 179.499 177.584 -0.179 0.000 1.171 63 A CA 0.960 52.871 52.037 -0.209 0.000 0.768 63 A CB -0.377 18.513 19.000 -0.184 0.000 0.790 63 A HN 0.574 nan 8.150 nan 0.000 0.478 64 Q N -0.875 118.799 119.800 -0.208 0.000 2.377 64 Q HA 0.246 4.586 4.340 -0.000 0.000 0.193 64 Q C 1.938 177.865 176.000 -0.121 0.000 0.986 64 Q CA 0.605 56.321 55.803 -0.145 0.000 0.851 64 Q CB -0.109 28.546 28.738 -0.138 0.000 0.986 64 Q HN 0.442 nan 8.270 nan 0.000 0.559 65 A N 0.355 123.090 122.820 -0.141 0.000 2.272 65 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 65 A C 1.613 179.171 177.584 -0.044 0.000 1.183 65 A CA 1.454 53.477 52.037 -0.024 0.000 0.719 65 A CB -0.542 18.569 19.000 0.185 0.000 0.771 65 A HN 0.492 nan 8.150 nan 0.000 0.484 66 A N -1.416 121.327 122.820 -0.129 0.000 2.229 66 A HA 0.260 4.580 4.320 -0.000 0.000 0.211 66 A C 1.673 179.221 177.584 -0.061 0.000 1.193 66 A CA 0.828 52.809 52.037 -0.093 0.000 0.879 66 A CB 0.068 18.979 19.000 -0.148 0.000 0.911 66 A HN 0.520 nan 8.150 nan 0.000 0.492 67 E N -0.431 119.730 120.200 -0.065 0.000 2.389 67 E HA 0.073 4.423 4.350 -0.000 0.000 0.199 67 E C 1.898 178.480 176.600 -0.030 0.000 0.978 67 E CA -0.190 56.182 56.400 -0.045 0.000 0.912 67 E CB 0.122 29.792 29.700 -0.051 0.000 0.907 67 E HN 0.503 nan 8.360 nan 0.000 0.494 68 R N 0.482 120.966 120.500 -0.027 0.000 2.096 68 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 68 R C 2.411 178.705 176.300 -0.011 0.000 1.134 68 R CA 1.599 57.691 56.100 -0.015 0.000 0.917 68 R CB -0.397 29.901 30.300 -0.003 0.000 0.832 68 R HN 0.106 nan 8.270 nan 0.000 0.430 69 A N 1.181 123.999 122.820 -0.002 0.000 1.908 69 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 69 A C 2.078 179.656 177.584 -0.010 0.000 1.181 69 A CA 1.224 53.258 52.037 -0.005 0.000 0.627 69 A CB -0.629 18.378 19.000 0.011 0.000 0.818 69 A HN 0.279 nan 8.150 nan 0.000 0.445 70 L N 0.382 121.600 121.223 -0.009 0.000 2.263 70 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 70 L C 1.560 178.424 176.870 -0.010 0.000 1.111 70 L CA 1.916 56.750 54.840 -0.010 0.000 0.773 70 L CB -0.718 41.332 42.059 -0.015 0.000 0.906 70 L HN 0.363 nan 8.230 nan 0.000 0.439 71 N N -1.719 116.974 118.700 -0.012 0.000 2.395 71 N HA -0.018 4.722 4.740 -0.000 0.000 0.175 71 N C 1.789 177.294 175.510 -0.009 0.000 1.029 71 N CA 1.062 54.108 53.050 -0.007 0.000 0.897 71 N CB 0.189 38.672 38.487 -0.006 0.000 0.991 71 N HN 0.311 nan 8.380 nan 0.000 0.441 72 S N 0.503 116.188 115.700 -0.025 0.000 2.345 72 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 72 S C 2.215 176.794 174.600 -0.034 0.000 1.031 72 S CA 0.553 58.724 58.200 -0.049 0.000 0.984 72 S CB -0.237 62.920 63.200 -0.071 0.000 0.874 72 S HN 0.016 nan 8.310 nan 0.000 0.451 73 V N 2.069 121.970 119.914 -0.023 0.000 2.453 73 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 73 V C 2.488 178.580 176.094 -0.003 0.000 1.068 73 V CA 2.078 64.371 62.300 -0.012 0.000 1.070 73 V CB -0.726 31.092 31.823 -0.007 0.000 0.664 73 V HN 0.418 nan 8.190 nan 0.000 0.461 74 E N 0.610 120.810 120.200 -0.001 0.000 2.072 74 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 74 E C 2.013 178.621 176.600 0.014 0.000 0.985 74 E CA 1.581 57.984 56.400 0.006 0.000 0.801 74 E CB -0.324 29.380 29.700 0.007 0.000 0.750 74 E HN 0.552 nan 8.360 nan 0.000 0.452 75 A N -0.891 121.944 122.820 0.025 0.000 2.220 75 A HA 0.181 4.501 4.320 -0.000 0.000 0.211 75 A C 2.049 179.667 177.584 0.058 0.000 1.176 75 A CA 0.609 52.681 52.037 0.058 0.000 0.834 75 A CB 0.104 19.198 19.000 0.156 0.000 0.868 75 A HN 0.179 nan 8.150 nan 0.000 0.488 76 S N -0.247 115.468 115.700 0.025 0.000 2.458 76 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 76 S C 1.919 176.536 174.600 0.029 0.000 1.019 76 S CA 0.657 58.873 58.200 0.027 0.000 0.937 76 S CB -0.098 63.098 63.200 -0.007 0.000 0.788 76 S HN 0.676 nan 8.310 nan 0.000 0.511 77 Q N 0.886 120.697 119.800 0.018 0.000 2.084 77 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 77 Q C -0.749 175.273 176.000 0.037 0.000 0.978 77 Q CA 1.327 57.146 55.803 0.027 0.000 0.844 77 Q CB -1.215 27.533 28.738 0.018 0.000 0.898 77 Q HN 0.418 nan 8.270 nan 0.000 0.426 78 P HA -0.178 nan 4.420 nan 0.000 0.216 78 P C 0.580 177.961 177.300 0.134 0.000 1.153 78 P CA 1.357 64.498 63.100 0.067 0.000 0.858 78 P CB -0.050 31.689 31.700 0.064 0.000 0.789 79 H N -1.516 117.530 119.070 -0.041 0.000 2.363 79 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 79 H C 2.041 177.296 175.328 -0.121 0.000 1.074 79 H CA 0.366 56.329 56.048 -0.142 0.000 1.354 79 H CB -0.051 29.724 29.762 0.022 0.000 1.397 79 H HN 0.071 nan 8.280 nan 0.000 0.516 80 Q N 1.033 120.899 119.800 0.111 0.000 2.135 80 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 80 Q C 1.493 177.511 176.000 0.031 0.000 0.981 80 Q CA 1.255 57.098 55.803 0.066 0.000 0.856 80 Q CB -0.299 28.475 28.738 0.060 0.000 0.902 80 Q HN 0.551 nan 8.270 nan 0.000 0.425 81 D N 0.141 120.555 120.400 0.022 0.000 2.077 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 81 D C 1.881 178.175 176.300 -0.011 0.000 0.989 81 D CA 1.391 55.397 54.000 0.010 0.000 0.831 81 D CB -0.244 40.564 40.800 0.014 0.000 0.979 81 D HN 0.077 nan 8.370 nan 0.000 0.449 82 Q N 0.397 120.163 119.800 -0.057 0.000 2.045 82 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 82 Q C 2.078 178.055 176.000 -0.039 0.000 0.991 82 Q CA 1.665 57.416 55.803 -0.087 0.000 0.851 82 Q CB -0.542 28.071 28.738 -0.208 0.000 0.911 82 Q HN 0.430 nan 8.270 nan 0.000 0.418 83 M N -0.597 118.942 119.600 -0.102 0.000 2.267 83 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 83 M C 1.814 178.252 176.300 0.231 0.000 1.063 83 M CA 2.099 57.482 55.300 0.138 0.000 1.090 83 M CB -0.098 32.544 32.600 0.070 0.000 1.392 83 M HN 0.375 nan 8.290 nan 0.000 0.422 84 E N 0.689 120.952 120.200 0.104 0.000 2.140 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 84 E C 1.893 178.514 176.600 0.036 0.000 0.973 84 E CA 1.110 57.560 56.400 0.084 0.000 0.829 84 E CB 0.009 29.741 29.700 0.053 0.000 0.781 84 E HN 0.733 nan 8.360 nan 0.000 0.466 85 K N -0.182 120.230 120.400 0.021 0.000 2.217 85 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 85 K C 2.027 178.600 176.600 -0.046 0.000 1.051 85 K CA 1.374 57.657 56.287 -0.007 0.000 0.952 85 K CB 0.066 32.565 32.500 -0.001 0.000 0.736 85 K HN -0.130 nan 8.250 nan 0.000 0.453 86 S N 1.106 116.777 115.700 -0.049 0.000 2.368 86 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 86 S C 2.168 176.467 174.600 -0.501 0.000 1.029 86 S CA 0.971 59.058 58.200 -0.190 0.000 0.988 86 S CB -0.229 62.949 63.200 -0.037 0.000 0.838 86 S HN 0.554 nan 8.310 nan 0.000 0.462 87 A N 1.630 124.147 122.820 -0.506 0.000 1.933 87 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 87 A C 2.062 179.516 177.584 -0.216 0.000 1.175 87 A CA 1.221 52.963 52.037 -0.492 0.000 0.628 87 A CB -0.271 18.677 19.000 -0.088 0.000 0.814 87 A HN 0.178 nan 8.150 nan 0.000 0.444 88 K N -0.170 120.158 120.400 -0.120 0.000 2.155 88 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 88 K C 2.226 178.795 176.600 -0.052 0.000 1.052 88 K CA 1.105 57.358 56.287 -0.056 0.000 0.948 88 K CB -0.618 31.866 32.500 -0.027 0.000 0.728 88 K HN 0.435 nan 8.250 nan 0.000 0.448 89 A N 1.370 124.140 122.820 -0.083 0.000 1.845 89 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 89 A C 2.314 179.875 177.584 -0.038 0.000 1.195 89 A CA 1.295 53.297 52.037 -0.058 0.000 0.616 89 A CB -0.721 18.234 19.000 -0.074 0.000 0.832 89 A HN 0.194 nan 8.150 nan 0.000 0.443 90 L N -0.665 120.513 121.223 -0.075 0.000 2.046 90 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 90 L C 2.709 179.684 176.870 0.176 0.000 1.077 90 L CA 1.688 56.553 54.840 0.042 0.000 0.747 90 L CB -0.956 41.105 42.059 0.003 0.000 0.896 90 L HN 0.343 nan 8.230 nan 0.000 0.432 91 T N -1.204 113.394 114.554 0.074 0.000 2.849 91 T HA -0.264 4.086 4.350 -0.000 0.000 0.270 91 T C 1.762 176.541 174.700 0.131 0.000 1.066 91 T CA 1.426 63.584 62.100 0.097 0.000 1.130 91 T CB -0.121 68.760 68.868 0.021 0.000 0.864 91 T HN 0.236 nan 8.240 nan 0.000 0.481 92 Q N 1.268 121.123 119.800 0.091 0.000 2.008 92 Q HA 0.102 4.442 4.340 -0.000 0.000 0.196 92 Q C 2.384 178.450 176.000 0.109 0.000 0.973 92 Q CA 1.343 57.195 55.803 0.082 0.000 0.826 92 Q CB -0.249 28.513 28.738 0.040 0.000 0.894 92 Q HN 0.344 nan 8.270 nan 0.000 0.439 93 R N -0.885 119.660 120.500 0.075 0.000 2.134 93 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 93 R C 2.107 178.447 176.300 0.066 0.000 1.143 93 R CA 2.050 58.162 56.100 0.021 0.000 0.957 93 R CB -0.639 29.615 30.300 -0.077 0.000 0.867 93 R HN 0.383 nan 8.270 nan 0.000 0.441 94 W N 1.042 122.411 121.300 0.115 0.000 2.355 94 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 94 W C 2.075 178.748 176.519 0.256 0.000 1.206 94 W CA 0.965 58.428 57.345 0.197 0.000 1.284 94 W CB -0.384 29.125 29.460 0.082 0.000 1.145 94 W HN 0.115 nan 8.180 nan 0.000 0.502 95 D N 0.133 120.752 120.400 0.366 0.000 2.158 95 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 95 D C 1.464 177.919 176.300 0.258 0.000 0.995 95 D CA 1.774 55.929 54.000 0.259 0.000 0.846 95 D CB -0.590 40.298 40.800 0.147 0.000 0.941 95 D HN 0.244 nan 8.370 nan 0.000 0.456 96 D N -0.429 120.095 120.400 0.208 0.000 2.103 96 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 96 D C 1.929 178.305 176.300 0.128 0.000 0.978 96 D CA 0.419 54.498 54.000 0.131 0.000 0.829 96 D CB -0.553 40.293 40.800 0.078 0.000 0.981 96 D HN 0.318 nan 8.370 nan 0.000 0.464 97 W N 0.921 122.256 121.300 0.057 0.000 2.321 97 W HA -0.211 4.449 4.660 0.000 0.000 0.306 97 W C 1.817 178.366 176.519 0.050 0.000 1.217 97 W CA 1.202 58.547 57.345 0.001 0.000 1.257 97 W CB -0.543 28.860 29.460 -0.095 0.000 1.145 97 W HN -0.163 nan 8.180 nan 0.000 0.509 98 F N -0.252 119.846 119.950 0.248 0.000 2.748 98 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 98 F C 2.133 177.907 175.800 -0.042 0.000 1.154 98 F CA 1.272 59.361 58.000 0.148 0.000 1.446 98 F CB -0.413 38.798 39.000 0.352 0.000 1.112 98 F HN 0.010 nan 8.300 nan 0.000 0.584 99 A N -1.707 121.148 122.820 0.058 0.000 2.070 99 A HA 0.164 4.484 4.320 -0.000 0.000 0.202 99 A C 0.578 178.102 177.584 -0.099 0.000 1.277 99 A CA -0.089 51.951 52.037 0.004 0.000 0.872 99 A CB -0.126 18.904 19.000 0.050 0.000 0.933 99 A HN 0.079 nan 8.150 nan 0.000 0.475 100 D N 0.714 121.019 120.400 -0.158 0.000 2.398 100 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 100 D C -2.458 173.663 176.300 -0.298 0.000 1.227 100 D CA -1.148 52.738 54.000 -0.190 0.000 0.980 100 D CB -0.087 40.614 40.800 -0.165 0.000 1.106 100 D HN 0.024 nan 8.370 nan 0.000 0.493 101 P HA 0.019 nan 4.420 nan 0.000 0.264 101 P C -0.263 176.825 177.300 -0.354 0.000 1.183 101 P CA 0.237 63.196 63.100 -0.235 0.000 0.763 101 P CB 0.324 31.934 31.700 -0.150 0.000 0.807 102 I N 2.907 123.258 120.570 -0.366 0.000 2.775 102 I HA -0.043 4.127 4.170 -0.000 0.000 0.290 102 I C 0.806 176.792 176.117 -0.219 0.000 1.203 102 I CA 1.146 62.186 61.300 -0.435 0.000 1.433 102 I CB 0.125 37.962 38.000 -0.271 0.000 1.354 102 I HN 0.358 nan 8.210 nan 0.000 0.579 103 D N 7.153 127.485 120.400 -0.113 0.000 2.330 103 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 103 D C 0.761 177.241 176.300 0.301 0.000 1.306 103 D CA -0.397 53.646 54.000 0.071 0.000 0.956 103 D CB 0.978 41.802 40.800 0.041 0.000 1.261 103 D HN 0.407 nan 8.370 nan 0.000 0.544 104 L N 1.883 123.231 121.223 0.208 0.000 2.081 104 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 104 L C 2.557 179.488 176.870 0.102 0.000 1.080 104 L CA 1.601 56.551 54.840 0.182 0.000 0.754 104 L CB -0.526 41.592 42.059 0.098 0.000 0.893 104 L HN 0.361 nan 8.230 nan 0.000 0.433 105 A N 0.455 123.323 122.820 0.079 0.000 1.851 105 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 105 A C 1.957 179.550 177.584 0.015 0.000 1.195 105 A CA 2.148 54.205 52.037 0.033 0.000 0.622 105 A CB -0.679 18.337 19.000 0.027 0.000 0.831 105 A HN 0.381 nan 8.150 nan 0.000 0.444 106 D N 0.091 120.533 120.400 0.070 0.000 2.182 106 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 106 D C 2.097 178.301 176.300 -0.159 0.000 0.986 106 D CA 1.403 55.424 54.000 0.035 0.000 0.847 106 D CB -0.454 40.451 40.800 0.175 0.000 0.942 106 D HN 0.462 nan 8.370 nan 0.000 0.467 107 A N 0.968 123.654 122.820 -0.224 0.000 1.972 107 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 107 A C 2.179 179.497 177.584 -0.444 0.000 1.169 107 A CA 1.179 52.757 52.037 -0.765 0.000 0.635 107 A CB -0.294 18.305 19.000 -0.669 0.000 0.810 107 A HN 0.168 nan 8.150 nan 0.000 0.446 108 R N -0.812 119.558 120.500 -0.216 0.000 2.052 108 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 108 R C 2.308 178.531 176.300 -0.128 0.000 1.145 108 R CA 1.194 57.215 56.100 -0.132 0.000 0.952 108 R CB -0.462 29.798 30.300 -0.067 0.000 0.847 108 R HN 0.711 nan 8.270 nan 0.000 0.431 109 E N 0.954 121.083 120.200 -0.119 0.000 2.171 109 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 109 E C 1.802 178.317 176.600 -0.143 0.000 0.997 109 E CA 0.976 57.316 56.400 -0.099 0.000 0.810 109 E CB 0.079 29.732 29.700 -0.078 0.000 0.738 109 E HN 0.092 nan 8.360 nan 0.000 0.467 110 L N 0.158 121.215 121.223 -0.277 0.000 2.109 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 110 L C 2.236 178.997 176.870 -0.181 0.000 1.086 110 L CA 1.099 55.696 54.840 -0.407 0.000 0.760 110 L CB -0.401 41.086 42.059 -0.953 0.000 0.910 110 L HN 0.018 nan 8.230 nan 0.000 0.437 111 V N -1.036 118.818 119.914 -0.101 0.000 2.427 111 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 111 V C 2.496 178.645 176.094 0.092 0.000 1.051 111 V CA 2.068 64.449 62.300 0.134 0.000 1.048 111 V CB -0.638 31.242 31.823 0.094 0.000 0.666 111 V HN 0.486 nan 8.190 nan 0.000 0.456 112 T N -0.272 114.296 114.554 0.023 0.000 2.708 112 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 112 T C 1.560 176.290 174.700 0.049 0.000 1.037 112 T CA 1.792 63.908 62.100 0.027 0.000 1.146 112 T CB -0.328 68.541 68.868 0.001 0.000 0.865 112 T HN 0.490 nan 8.240 nan 0.000 0.435 113 D N 0.510 120.934 120.400 0.039 0.000 2.269 113 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 113 D C 2.361 178.739 176.300 0.129 0.000 0.963 113 D CA 1.258 55.294 54.000 0.061 0.000 0.864 113 D CB -0.394 40.417 40.800 0.018 0.000 0.936 113 D HN 0.537 nan 8.370 nan 0.000 0.505 114 T N -1.838 112.824 114.554 0.180 0.000 3.054 114 T HA 0.039 4.389 4.350 -0.000 0.000 0.259 114 T C 1.779 176.618 174.700 0.232 0.000 1.092 114 T CA 0.109 62.365 62.100 0.259 0.000 1.121 114 T CB 0.147 69.234 68.868 0.364 0.000 0.912 114 T HN -0.046 nan 8.240 nan 0.000 0.489 115 R N 0.312 120.907 120.500 0.159 0.000 2.189 115 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 115 R C 2.487 178.842 176.300 0.091 0.000 1.074 115 R CA 1.103 57.267 56.100 0.107 0.000 0.991 115 R CB -0.212 30.131 30.300 0.072 0.000 0.883 115 R HN 0.425 nan 8.270 nan 0.000 0.457 116 Q N 0.541 120.408 119.800 0.112 0.000 2.020 116 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 116 Q C 1.696 177.768 176.000 0.120 0.000 0.974 116 Q CA 1.439 57.296 55.803 0.089 0.000 0.829 116 Q CB -0.471 28.321 28.738 0.090 0.000 0.894 116 Q HN 0.200 nan 8.270 nan 0.000 0.433 117 F N 0.596 120.564 119.950 0.030 0.000 2.065 117 F HA -0.227 4.300 4.527 0.000 0.000 0.298 117 F C 1.696 177.510 175.800 0.023 0.000 1.112 117 F CA 1.686 59.708 58.000 0.037 0.000 1.212 117 F CB -0.575 38.460 39.000 0.059 0.000 0.975 117 F HN 0.168 nan 8.300 nan 0.000 0.476 118 L N -0.206 121.032 121.223 0.026 0.000 2.137 118 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 118 L C 2.641 179.419 176.870 -0.154 0.000 1.085 118 L CA 1.274 56.048 54.840 -0.109 0.000 0.760 118 L CB -1.020 41.049 42.059 0.016 0.000 0.893 118 L HN 0.347 nan 8.230 nan 0.000 0.434 119 A N -0.859 121.900 122.820 -0.100 0.000 1.970 119 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 119 A C 1.885 179.372 177.584 -0.162 0.000 1.170 119 A CA 1.297 53.273 52.037 -0.102 0.000 0.645 119 A CB -0.215 18.752 19.000 -0.055 0.000 0.816 119 A HN 0.344 nan 8.150 nan 0.000 0.447 120 D N -0.288 119.988 120.400 -0.208 0.000 2.234 120 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 120 D C 2.004 178.057 176.300 -0.411 0.000 0.962 120 D CA 0.781 54.597 54.000 -0.306 0.000 0.855 120 D CB -0.303 40.349 40.800 -0.247 0.000 0.951 120 D HN 0.149 nan 8.370 nan 0.000 0.500 121 V N 1.982 121.654 119.914 -0.402 0.000 2.233 121 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 121 V C -0.589 175.399 176.094 -0.178 0.000 1.063 121 V CA 2.325 64.440 62.300 -0.308 0.000 1.032 121 V CB -1.099 30.500 31.823 -0.373 0.000 0.645 121 V HN 0.138 nan 8.190 nan 0.000 0.446 122 P HA -0.235 nan 4.420 nan 0.000 0.216 122 P C 1.690 178.943 177.300 -0.078 0.000 1.157 122 P CA 2.297 65.343 63.100 -0.091 0.000 0.880 122 P CB -0.250 31.399 31.700 -0.085 0.000 0.791 123 A N -0.651 122.065 122.820 -0.173 0.000 1.903 123 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 123 A C 2.122 179.667 177.584 -0.065 0.000 1.191 123 A CA 2.023 53.958 52.037 -0.170 0.000 0.638 123 A CB -1.748 17.054 19.000 -0.330 0.000 0.823 123 A HN 0.258 nan 8.150 nan 0.000 0.451 124 H N -1.446 117.595 119.070 -0.048 0.000 2.284 124 H HA -0.066 4.490 4.556 0.000 0.000 0.304 124 H C 2.465 177.909 175.328 0.192 0.000 1.069 124 H CA 1.808 57.872 56.048 0.027 0.000 1.327 124 H CB -1.192 28.535 29.762 -0.059 0.000 1.387 124 H HN 0.474 nan 8.280 nan 0.000 0.498 125 T N 0.518 115.206 114.554 0.223 0.000 2.699 125 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 125 T C 2.341 177.125 174.700 0.139 0.000 1.036 125 T CA 1.750 63.940 62.100 0.150 0.000 1.147 125 T CB -0.140 68.767 68.868 0.065 0.000 0.862 125 T HN 0.259 nan 8.240 nan 0.000 0.446 126 S N 0.551 116.327 115.700 0.128 0.000 2.344 126 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 126 S C 1.502 176.191 174.600 0.148 0.000 1.033 126 S CA 1.393 59.657 58.200 0.107 0.000 1.017 126 S CB -0.781 62.471 63.200 0.086 0.000 0.941 126 S HN 0.612 nan 8.310 nan 0.000 0.430 127 F N 2.556 122.564 119.950 0.097 0.000 2.063 127 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 127 F C 2.426 178.273 175.800 0.078 0.000 1.105 127 F CA 2.168 60.238 58.000 0.117 0.000 1.215 127 F CB -1.159 37.992 39.000 0.253 0.000 0.972 127 F HN 0.147 nan 8.300 nan 0.000 0.483 128 T N -0.136 114.546 114.554 0.214 0.000 2.803 128 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 128 T C 1.603 176.266 174.700 -0.063 0.000 1.052 128 T CA 1.618 63.745 62.100 0.045 0.000 1.136 128 T CB -0.496 68.473 68.868 0.168 0.000 0.864 128 T HN 0.272 nan 8.240 nan 0.000 0.467 129 N N 0.527 119.213 118.700 -0.023 0.000 2.463 129 N HA 0.173 4.913 4.740 -0.000 0.000 0.181 129 N C 1.557 177.020 175.510 -0.079 0.000 1.078 129 N CA 0.600 53.629 53.050 -0.035 0.000 0.902 129 N CB -0.110 38.377 38.487 0.000 0.000 0.970 129 N HN 0.372 nan 8.380 nan 0.000 0.451 130 A N -0.615 122.120 122.820 -0.142 0.000 2.095 130 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 130 A C 1.785 179.233 177.584 -0.228 0.000 1.162 130 A CA 0.396 52.334 52.037 -0.165 0.000 0.753 130 A CB 0.025 18.924 19.000 -0.169 0.000 0.840 130 A HN 0.150 nan 8.150 nan 0.000 0.468 131 Q N -0.105 119.503 119.800 -0.320 0.000 2.331 131 Q HA 0.148 4.488 4.340 -0.000 0.000 0.203 131 Q C 1.791 177.697 176.000 -0.156 0.000 0.944 131 Q CA 0.646 56.277 55.803 -0.287 0.000 0.892 131 Q CB -0.234 28.297 28.738 -0.345 0.000 0.983 131 Q HN 0.681 nan 8.270 nan 0.000 0.482 132 L N -0.131 121.019 121.223 -0.122 0.000 2.376 132 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 132 L C 2.059 178.891 176.870 -0.064 0.000 1.133 132 L CA 0.453 55.249 54.840 -0.074 0.000 0.816 132 L CB -0.226 41.801 42.059 -0.053 0.000 0.933 132 L HN 0.159 nan 8.230 nan 0.000 0.449 133 L N -0.815 120.364 121.223 -0.074 0.000 2.209 133 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 133 L C 2.618 179.454 176.870 -0.055 0.000 1.094 133 L CA 0.583 55.388 54.840 -0.058 0.000 0.790 133 L CB -0.262 41.763 42.059 -0.057 0.000 0.932 133 L HN 0.159 nan 8.230 nan 0.000 0.447 134 K N 0.556 120.913 120.400 -0.073 0.000 1.985 134 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 134 K C 2.033 178.610 176.600 -0.039 0.000 1.047 134 K CA 1.512 57.763 56.287 -0.059 0.000 0.932 134 K CB -0.531 31.921 32.500 -0.080 0.000 0.716 134 K HN 0.248 nan 8.250 nan 0.000 0.439 135 I N 1.279 121.823 120.570 -0.043 0.000 2.151 135 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 135 I C 2.729 178.835 176.117 -0.018 0.000 1.080 135 I CA 1.324 62.611 61.300 -0.023 0.000 1.339 135 I CB -0.306 37.679 38.000 -0.026 0.000 1.039 135 I HN 0.265 nan 8.210 nan 0.000 0.409 136 M N 0.459 120.042 119.600 -0.029 0.000 2.494 136 M HA -0.305 4.175 4.480 -0.000 0.000 0.270 136 M C 2.461 178.742 176.300 -0.031 0.000 1.092 136 M CA 2.002 57.282 55.300 -0.033 0.000 1.085 136 M CB -0.260 32.319 32.600 -0.035 0.000 1.211 136 M HN 0.118 nan 8.290 nan 0.000 0.481 137 M N 0.861 120.444 119.600 -0.030 0.000 2.422 137 M HA -0.336 4.144 4.480 -0.000 0.000 0.252 137 M C 2.095 178.387 176.300 -0.013 0.000 1.058 137 M CA 3.103 58.389 55.300 -0.024 0.000 1.060 137 M CB -0.980 31.607 32.600 -0.021 0.000 1.305 137 M HN 0.621 nan 8.290 nan 0.000 0.435 138 A N -1.115 121.705 122.820 -0.001 0.000 1.997 138 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 138 A C 1.962 179.588 177.584 0.069 0.000 1.172 138 A CA 2.139 54.194 52.037 0.030 0.000 0.645 138 A CB -0.940 18.078 19.000 0.029 0.000 0.813 138 A HN 0.807 nan 8.150 nan 0.000 0.454 139 Q N -0.341 119.475 119.800 0.027 0.000 2.364 139 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 139 Q C 1.405 177.274 176.000 -0.219 0.000 0.977 139 Q CA 1.072 56.849 55.803 -0.043 0.000 0.885 139 Q CB -0.407 28.253 28.738 -0.131 0.000 0.941 139 Q HN 0.953 nan 8.270 nan 0.000 0.464 140 D N 0.753 121.088 120.400 -0.108 0.000 2.407 140 D HA -0.288 4.352 4.640 -0.000 0.000 0.197 140 D C 1.405 177.637 176.300 -0.113 0.000 1.024 140 D CA 1.628 55.565 54.000 -0.105 0.000 0.924 140 D CB -1.002 39.785 40.800 -0.023 0.000 0.888 140 D HN 0.537 nan 8.370 nan 0.000 0.456 141 F N 0.501 120.439 119.950 -0.019 0.000 2.225 141 F HA -0.262 4.265 4.527 -0.000 0.000 0.302 141 F C 2.267 178.059 175.800 -0.013 0.000 1.068 141 F CA 1.664 59.648 58.000 -0.026 0.000 1.327 141 F CB -1.077 37.889 39.000 -0.057 0.000 1.043 141 F HN 0.142 nan 8.300 nan 0.000 0.506 142 Q N 0.789 120.139 119.800 -0.750 0.000 1.993 142 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 142 Q C 1.992 177.946 176.000 -0.077 0.000 0.984 142 Q CA 2.261 57.849 55.803 -0.358 0.000 0.837 142 Q CB -0.594 27.882 28.738 -0.436 0.000 0.902 142 Q HN 0.593 nan 8.270 nan 0.000 0.423 143 D N -0.115 120.224 120.400 -0.103 0.000 2.133 143 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 143 D C 2.078 178.397 176.300 0.032 0.000 1.001 143 D CA 1.829 55.811 54.000 -0.031 0.000 0.844 143 D CB -0.220 40.557 40.800 -0.038 0.000 0.944 143 D HN 0.321 nan 8.370 nan 0.000 0.447 144 L N -0.601 120.661 121.223 0.066 0.000 1.961 144 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 144 L C 2.686 179.671 176.870 0.192 0.000 1.075 144 L CA 1.619 56.539 54.840 0.135 0.000 0.749 144 L CB -1.213 40.950 42.059 0.174 0.000 0.890 144 L HN 0.114 nan 8.230 nan 0.000 0.433 145 T N -0.329 114.363 114.554 0.229 0.000 2.869 145 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 145 T C 1.573 176.378 174.700 0.175 0.000 1.082 145 T CA 1.330 63.570 62.100 0.233 0.000 1.123 145 T CB -0.300 68.728 68.868 0.266 0.000 0.856 145 T HN 0.592 nan 8.240 nan 0.000 0.499 146 G N -0.150 108.728 108.800 0.129 0.000 2.426 146 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 146 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 146 G C 1.441 176.382 174.900 0.068 0.000 1.156 146 G CA 0.183 45.333 45.100 0.083 0.000 0.802 146 G HN 0.483 nan 8.290 nan 0.000 0.534 147 Q N -0.142 119.698 119.800 0.067 0.000 2.369 147 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 147 Q C 2.464 178.493 176.000 0.047 0.000 0.963 147 Q CA 0.428 56.259 55.803 0.047 0.000 0.894 147 Q CB 0.185 28.945 28.738 0.037 0.000 0.965 147 Q HN 0.396 nan 8.270 nan 0.000 0.475 148 V N 0.269 120.229 119.914 0.078 0.000 2.951 148 V HA -0.105 4.015 4.120 -0.000 0.000 0.255 148 V C 1.740 177.874 176.094 0.067 0.000 1.088 148 V CA 1.049 63.390 62.300 0.068 0.000 1.109 148 V CB -0.079 31.821 31.823 0.129 0.000 0.724 148 V HN 0.349 nan 8.190 nan 0.000 0.471 149 I N -1.153 119.461 120.570 0.072 0.000 3.030 149 I HA -0.020 4.150 4.170 -0.000 0.000 0.270 149 I C 2.462 178.603 176.117 0.040 0.000 1.211 149 I CA 0.494 61.829 61.300 0.058 0.000 1.479 149 I CB -0.236 37.801 38.000 0.062 0.000 1.105 149 I HN 0.147 nan 8.210 nan 0.000 0.447 150 K N 1.431 121.853 120.400 0.037 0.000 1.985 150 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 150 K C 2.231 178.843 176.600 0.019 0.000 1.047 150 K CA 1.558 57.860 56.287 0.024 0.000 0.932 150 K CB -0.277 32.236 32.500 0.021 0.000 0.716 150 K HN 0.286 nan 8.250 nan 0.000 0.439 151 R N 0.351 120.861 120.500 0.017 0.000 2.070 151 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 151 R C 2.382 178.690 176.300 0.012 0.000 1.138 151 R CA 1.453 57.559 56.100 0.009 0.000 0.936 151 R CB -0.386 29.914 30.300 0.000 0.000 0.839 151 R HN 0.197 nan 8.270 nan 0.000 0.429 152 M N 0.423 120.035 119.600 0.019 0.000 2.623 152 M HA -0.135 4.345 4.480 -0.000 0.000 0.258 152 M C 1.454 177.767 176.300 0.021 0.000 1.067 152 M CA 1.354 56.667 55.300 0.022 0.000 1.068 152 M CB 0.160 32.781 32.600 0.034 0.000 1.409 152 M HN 0.205 nan 8.290 nan 0.000 0.504 153 M N -1.419 118.192 119.600 0.020 0.000 2.516 153 M HA -0.024 4.456 4.480 -0.000 0.000 0.259 153 M C 0.677 176.985 176.300 0.013 0.000 1.146 153 M CA 0.627 55.937 55.300 0.017 0.000 1.122 153 M CB -0.050 32.560 32.600 0.018 0.000 1.341 153 M HN 0.097 nan 8.290 nan 0.000 0.478 154 D N 0.189 120.595 120.400 0.011 0.000 2.194 154 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 154 D C 1.946 178.250 176.300 0.006 0.000 0.964 154 D CA 0.763 54.767 54.000 0.007 0.000 0.846 154 D CB 0.203 41.006 40.800 0.006 0.000 0.962 154 D HN 0.009 nan 8.370 nan 0.000 0.490 155 V N 0.731 120.649 119.914 0.007 0.000 2.323 155 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 155 V C 1.831 177.929 176.094 0.007 0.000 1.041 155 V CA 0.944 63.247 62.300 0.006 0.000 1.025 155 V CB -0.187 31.640 31.823 0.006 0.000 0.656 155 V HN 0.185 nan 8.190 nan 0.000 0.451 156 I N 0.277 120.853 120.570 0.010 0.000 3.010 156 I HA -0.214 3.956 4.170 -0.000 0.000 0.271 156 I C 2.226 178.348 176.117 0.008 0.000 1.293 156 I CA 1.520 62.825 61.300 0.010 0.000 1.452 156 I CB -1.362 36.645 38.000 0.013 0.000 1.082 156 I HN 0.549 nan 8.210 nan 0.000 0.484 157 Q N 0.704 120.508 119.800 0.007 0.000 2.259 157 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 157 Q C 2.118 178.121 176.000 0.004 0.000 0.938 157 Q CA 0.659 56.465 55.803 0.006 0.000 0.872 157 Q CB 0.278 29.019 28.738 0.006 0.000 0.971 157 Q HN 0.517 nan 8.270 nan 0.000 0.494 158 E N 0.750 120.952 120.200 0.004 0.000 2.015 158 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 158 E C 1.915 178.517 176.600 0.003 0.000 0.991 158 E CA 1.201 57.602 56.400 0.003 0.000 0.802 158 E CB -0.213 29.488 29.700 0.002 0.000 0.759 158 E HN 0.460 nan 8.360 nan 0.000 0.447 159 I N 1.312 121.884 120.570 0.003 0.000 2.576 159 I HA -0.291 3.879 4.170 -0.000 0.000 0.263 159 I C 2.486 178.605 176.117 0.003 0.000 1.183 159 I CA 1.238 62.540 61.300 0.003 0.000 1.432 159 I CB -0.325 37.677 38.000 0.004 0.000 1.100 159 I HN 0.360 nan 8.210 nan 0.000 0.452 160 E N 1.584 121.786 120.200 0.004 0.000 2.075 160 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 160 E C 2.280 178.882 176.600 0.003 0.000 0.969 160 E CA 0.564 56.966 56.400 0.004 0.000 0.815 160 E CB 0.089 29.791 29.700 0.004 0.000 0.776 160 E HN 0.524 nan 8.360 nan 0.000 0.457 161 R N 0.168 120.670 120.500 0.003 0.000 2.235 161 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 161 R C 1.781 178.082 176.300 0.002 0.000 1.059 161 R CA 0.767 56.868 56.100 0.002 0.000 0.997 161 R CB -0.012 30.289 30.300 0.002 0.000 0.884 161 R HN 0.096 nan 8.270 nan 0.000 0.462 162 Q N 0.731 120.531 119.800 0.002 0.000 2.472 162 Q HA 0.095 4.435 4.340 -0.000 0.000 0.208 162 Q C 1.030 177.031 176.000 0.001 0.000 0.958 162 Q CA 0.775 56.579 55.803 0.001 0.000 0.932 162 Q CB 0.440 29.178 28.738 0.001 0.000 1.007 162 Q HN 0.487 nan 8.270 nan 0.000 0.508 163 L N -0.380 120.844 121.223 0.002 0.000 3.168 163 L HA 0.152 4.492 4.340 -0.000 0.000 0.277 163 L C 0.612 177.483 176.870 0.002 0.000 1.245 163 L CA -0.061 54.780 54.840 0.001 0.000 1.035 163 L CB 0.455 42.515 42.059 0.002 0.000 1.399 163 L HN 0.041 nan 8.230 nan 0.000 0.580 164 L N -0.991 120.233 121.223 0.001 0.000 2.653 164 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 164 L C 2.062 178.933 176.870 0.001 0.000 1.055 164 L CA 1.089 55.930 54.840 0.001 0.000 0.880 164 L CB -0.095 41.965 42.059 0.002 0.000 1.195 164 L HN 0.168 nan 8.230 nan 0.000 0.492 165 M N -1.273 118.328 119.600 0.001 0.000 2.123 165 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 165 M C 1.903 178.203 176.300 0.001 0.000 1.069 165 M CA 1.287 56.587 55.300 0.001 0.000 1.133 165 M CB -0.300 32.300 32.600 0.001 0.000 1.356 165 M HN -0.030 nan 8.290 nan 0.000 0.415 166 V N 0.476 120.390 119.914 0.001 0.000 3.305 166 V HA -0.103 4.017 4.120 -0.000 0.000 0.269 166 V C 1.665 177.759 176.094 0.001 0.000 1.157 166 V CA 1.080 63.380 62.300 0.001 0.000 1.157 166 V CB -0.482 31.342 31.823 0.001 0.000 0.772 166 V HN 0.492 nan 8.190 nan 0.000 0.498 167 L N -1.147 120.077 121.223 0.001 0.000 3.360 167 L HA 0.312 4.652 4.340 -0.000 0.000 0.303 167 L C 0.449 177.319 176.870 0.001 0.000 1.218 167 L CA -0.099 54.742 54.840 0.001 0.000 1.059 167 L CB 0.812 42.871 42.059 0.001 0.000 1.468 167 L HN 0.210 nan 8.230 nan 0.000 0.614 202 Q N 1.333 121.139 119.800 0.010 0.000 2.247 202 Q HA 0.199 4.539 4.340 -0.000 0.000 0.211 202 Q C 0.701 176.705 176.000 0.006 0.000 0.861 202 Q CA 0.816 56.623 55.803 0.008 0.000 0.949 202 Q CB 0.157 28.899 28.738 0.007 0.000 1.115 202 Q HN 0.664 nan 8.270 nan 0.000 0.507 203 D N -1.360 119.044 120.400 0.007 0.000 2.355 203 D HA -0.094 4.546 4.640 -0.000 0.000 0.206 203 D C 1.140 177.443 176.300 0.005 0.000 1.010 203 D CA 0.373 54.377 54.000 0.006 0.000 0.875 203 D CB 0.126 40.930 40.800 0.006 0.000 0.966 203 D HN 0.348 nan 8.370 nan 0.000 0.512 204 Q N 0.646 120.450 119.800 0.006 0.000 2.250 204 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 204 Q C 2.393 178.395 176.000 0.004 0.000 0.941 204 Q CA 0.493 56.299 55.803 0.005 0.000 0.872 204 Q CB 0.395 29.136 28.738 0.006 0.000 0.965 204 Q HN 0.107 nan 8.270 nan 0.000 0.480 205 V N 2.094 122.011 119.914 0.004 0.000 2.913 205 V HA -0.192 3.928 4.120 -0.000 0.000 0.260 205 V C 1.138 177.234 176.094 0.003 0.000 1.098 205 V CA 1.644 63.946 62.300 0.003 0.000 1.121 205 V CB -0.343 31.482 31.823 0.004 0.000 0.714 205 V HN 0.318 nan 8.190 nan 0.000 0.487 206 D N -0.770 119.632 120.400 0.003 0.000 2.338 206 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 206 D C 1.621 177.923 176.300 0.002 0.000 0.997 206 D CA 0.444 54.445 54.000 0.002 0.000 0.880 206 D CB 0.004 40.805 40.800 0.002 0.000 0.980 206 D HN 0.389 nan 8.370 nan 0.000 0.509 207 D N 0.786 121.187 120.400 0.003 0.000 2.219 207 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 207 D C 2.077 178.378 176.300 0.002 0.000 0.970 207 D CA 0.290 54.291 54.000 0.002 0.000 0.851 207 D CB 0.324 41.125 40.800 0.003 0.000 0.943 207 D HN 0.150 nan 8.370 nan 0.000 0.488 208 L N 0.766 121.990 121.223 0.002 0.000 2.004 208 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 208 L C 2.352 179.223 176.870 0.001 0.000 1.089 208 L CA 1.195 56.036 54.840 0.001 0.000 0.756 208 L CB -0.856 41.204 42.059 0.001 0.000 0.900 208 L HN -0.085 nan 8.230 nan 0.000 0.440 209 L N -0.092 121.131 121.223 0.001 0.000 2.197 209 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 209 L C 1.792 178.662 176.870 0.001 0.000 1.095 209 L CA 1.429 56.270 54.840 0.001 0.000 0.764 209 L CB -0.814 41.246 42.059 0.001 0.000 0.897 209 L HN 0.456 nan 8.230 nan 0.000 0.436 210 D N -1.255 119.145 120.400 0.001 0.000 2.346 210 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 210 D C 2.225 178.525 176.300 0.001 0.000 1.001 210 D CA 1.266 55.267 54.000 0.001 0.000 0.871 210 D CB 0.338 41.138 40.800 0.001 0.000 0.943 210 D HN 0.380 nan 8.370 nan 0.000 0.518 211 S N -0.328 115.372 115.700 0.001 0.000 2.503 211 S HA 0.039 4.509 4.470 -0.000 0.000 0.215 211 S C 1.723 176.324 174.600 0.001 0.000 1.003 211 S CA -0.060 58.141 58.200 0.001 0.000 0.910 211 S CB 0.255 63.455 63.200 0.001 0.000 0.790 211 S HN 0.026 nan 8.310 nan 0.000 0.514 212 L N 1.723 122.946 121.223 0.001 0.000 2.388 212 L HA 0.493 4.833 4.340 -0.000 0.000 0.209 212 L C 1.521 178.391 176.870 0.000 0.000 1.061 212 L CA 0.781 55.621 54.840 0.000 0.000 0.834 212 L CB -0.735 41.324 42.059 0.000 0.000 1.029 212 L HN 0.415 nan 8.230 nan 0.000 0.473 213 G N 0.000 108.800 108.800 0.000 0.000 5.446 213 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 213 G CA 0.000 45.100 45.100 0.000 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925