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 2wh2_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 1.098 122.320 121.223 -0.000 0.000 2.479 6 L HA 0.565 4.905 4.340 0.000 0.000 0.248 6 L C 1.775 178.645 176.870 -0.000 0.000 1.205 6 L CA -0.805 54.035 54.840 -0.000 0.000 0.817 6 L CB 0.724 42.783 42.059 -0.000 0.000 1.162 6 L HN 0.199 nan 8.230 nan 0.000 0.486 7 R N -0.402 120.098 120.500 -0.000 0.000 2.082 7 R HA 0.001 4.341 4.340 0.000 0.000 0.234 7 R C -1.385 174.915 176.300 -0.000 0.000 1.136 7 R CA 0.593 56.692 56.100 -0.000 0.000 0.935 7 R CB -2.359 27.941 30.300 -0.000 0.000 0.842 7 R HN 0.535 nan 8.270 nan 0.000 0.430 8 P HA -0.061 nan 4.420 nan 0.000 0.257 8 P C -0.606 176.694 177.300 0.000 0.000 1.162 8 P CA 0.968 64.068 63.100 -0.000 0.000 0.762 8 P CB 0.072 31.772 31.700 0.000 0.000 0.753 9 N N 2.597 121.297 118.700 0.000 0.000 2.929 9 N HA -0.086 4.654 4.740 0.000 0.000 0.246 9 N C -1.664 173.846 175.510 0.000 0.000 1.111 9 N CA 0.636 53.686 53.050 0.000 0.000 0.679 9 N CB -0.999 37.488 38.487 0.000 0.000 1.008 9 N HN 0.327 nan 8.380 nan 0.000 0.559 10 P HA 0.273 nan 4.420 nan 0.000 0.279 10 P C 0.854 178.154 177.300 0.000 0.000 1.237 10 P CA 0.468 63.568 63.100 -0.000 0.000 0.888 10 P CB 0.179 31.878 31.700 -0.000 0.000 1.324 11 G N 1.795 110.595 108.800 0.000 0.000 2.552 11 G HA2 0.108 4.068 3.960 0.000 0.000 0.228 11 G HA3 0.108 4.068 3.960 0.000 0.000 0.228 11 G C 0.500 175.400 174.900 0.000 0.000 1.150 11 G CA 0.259 45.359 45.100 0.000 0.000 0.857 11 G HN 0.491 nan 8.290 nan 0.000 0.512 12 A N 1.628 124.448 122.820 0.000 0.000 2.609 12 A HA 0.119 4.439 4.320 0.000 0.000 0.232 12 A C 1.126 178.710 177.584 0.001 0.000 1.041 12 A CA 0.681 52.718 52.037 0.000 0.000 0.753 12 A CB -0.113 18.887 19.000 0.001 0.000 0.966 12 A HN 1.109 nan 8.150 nan 0.000 0.510 13 N N 1.534 120.234 118.700 0.001 0.000 2.605 13 N HA 0.232 4.972 4.740 0.000 0.000 0.258 13 N C -0.662 174.849 175.510 0.001 0.000 1.156 13 N CA -0.449 52.601 53.050 0.001 0.000 1.008 13 N CB 0.057 38.545 38.487 0.001 0.000 1.354 13 N HN 0.589 nan 8.380 nan 0.000 0.509 14 K N 1.529 121.930 120.400 0.002 0.000 4.489 14 K HA -0.242 4.078 4.320 0.000 0.000 0.276 14 K C -0.139 176.462 176.600 0.002 0.000 0.763 14 K CA 0.575 56.864 56.287 0.002 0.000 0.735 14 K CB -0.535 31.966 32.500 0.002 0.000 1.902 14 K HN 0.758 nan 8.250 nan 0.000 0.411 15 R N -0.691 119.810 120.500 0.002 0.000 2.605 15 R HA -0.023 4.317 4.340 0.000 0.000 0.053 15 R C 0.682 176.983 176.300 0.002 0.000 0.504 15 R CA -0.265 55.837 56.100 0.002 0.000 0.747 15 R CB -0.083 30.218 30.300 0.002 0.000 0.848 15 R HN 0.160 nan 8.270 nan 0.000 0.598 16 R N 1.617 122.118 120.500 0.002 0.000 2.194 16 R HA 0.232 4.572 4.340 0.000 0.000 0.194 16 R C -0.437 175.863 176.300 0.001 0.000 0.985 16 R CA 0.658 56.759 56.100 0.001 0.000 1.104 16 R CB 0.370 30.670 30.300 0.001 0.000 1.092 16 R HN 0.054 nan 8.270 nan 0.000 0.555 17 K N 2.356 122.757 120.400 0.002 0.000 5.002 17 K HA -0.176 4.144 4.320 0.000 0.000 0.357 17 K C 0.149 176.750 176.600 0.001 0.000 0.735 17 K CA 0.303 56.591 56.287 0.001 0.000 0.918 17 K CB -0.200 32.301 32.500 0.002 0.000 2.011 17 K HN 0.149 nan 8.250 nan 0.000 0.337 18 R N 1.552 122.052 120.500 0.000 0.000 2.514 18 R HA -0.058 4.282 4.340 0.000 0.000 0.216 18 R C 0.426 176.725 176.300 -0.002 0.000 1.295 18 R CA 0.467 56.567 56.100 -0.001 0.000 1.246 18 R CB -0.552 29.747 30.300 -0.001 0.000 1.057 18 R HN 0.402 nan 8.270 nan 0.000 0.490 19 V N -0.484 119.429 119.914 -0.001 0.000 2.427 19 V HA 0.123 4.243 4.120 0.000 0.000 0.240 19 V C 1.009 177.100 176.094 -0.005 0.000 1.128 19 V CA -0.321 61.977 62.300 -0.002 0.000 1.262 19 V CB -0.637 31.186 31.823 -0.000 0.000 1.277 19 V HN 0.163 nan 8.190 nan 0.000 0.482 20 G N 4.683 113.479 108.800 -0.007 0.000 2.599 20 G HA2 0.495 4.455 3.960 0.000 0.000 0.264 20 G HA3 0.495 4.455 3.960 0.000 0.000 0.264 20 G C 0.131 175.021 174.900 -0.016 0.000 1.200 20 G CA -1.057 44.037 45.100 -0.010 0.000 0.896 20 G HN 1.012 nan 8.290 nan 0.000 0.536 21 R N -0.065 120.422 120.500 -0.022 0.000 2.343 21 R HA 0.583 4.923 4.340 0.000 0.000 0.320 21 R C -0.150 176.124 176.300 -0.042 0.000 0.956 21 R CA -0.709 55.371 56.100 -0.033 0.000 0.836 21 R CB 1.485 31.763 30.300 -0.037 0.000 1.151 21 R HN 0.530 nan 8.270 nan 0.000 0.450 22 G N 3.179 111.951 108.800 -0.046 0.000 2.335 22 G HA2 0.420 4.380 3.960 0.000 0.000 0.314 22 G HA3 0.420 4.380 3.960 0.000 0.000 0.314 22 G C -2.077 172.783 174.900 -0.067 0.000 1.129 22 G CA -1.530 43.540 45.100 -0.049 0.000 0.912 22 G HN 0.511 nan 8.290 nan 0.000 0.443 23 P HA 0.211 nan 4.420 nan 0.000 0.266 23 P C 0.722 177.980 177.300 -0.070 0.000 1.381 23 P CA -0.044 63.006 63.100 -0.083 0.000 0.940 23 P CB 1.240 32.883 31.700 -0.095 0.000 1.435 24 G N 0.349 109.116 108.800 -0.055 0.000 2.655 24 G HA2 0.406 4.366 3.960 0.000 0.000 0.334 24 G HA3 0.406 4.366 3.960 0.000 0.000 0.334 24 G C 0.476 175.352 174.900 -0.040 0.000 1.099 24 G CA -0.072 45.002 45.100 -0.042 0.000 1.075 24 G HN 0.143 nan 8.290 nan 0.000 0.463 25 S N 0.699 116.372 115.700 -0.045 0.000 3.640 25 S HA 0.499 4.969 4.470 0.000 0.000 0.246 25 S C 1.434 176.028 174.600 -0.009 0.000 1.133 25 S CA 0.954 59.133 58.200 -0.035 0.000 0.882 25 S CB 0.464 63.621 63.200 -0.072 0.000 1.015 25 S HN 1.880 nan 8.310 nan 0.000 0.469 26 G N 0.921 109.714 108.800 -0.010 0.000 2.227 26 G HA2 0.117 4.077 3.960 0.000 0.000 0.168 26 G HA3 0.117 4.077 3.960 0.000 0.000 0.168 26 G C -0.206 174.747 174.900 0.088 0.000 1.006 26 G CA 0.296 45.415 45.100 0.031 0.000 0.684 26 G HN 1.512 nan 8.290 nan 0.000 0.489 27 H N -1.771 117.295 119.070 -0.006 0.000 3.139 27 H HA 0.601 5.157 4.556 0.000 0.000 0.325 27 H C 0.742 176.066 175.328 -0.007 0.000 1.146 27 H CA 1.436 57.481 56.048 -0.005 0.000 1.351 27 H CB 1.116 30.875 29.762 -0.004 0.000 2.005 27 H HN 1.692 nan 8.280 nan 0.000 0.517 28 G N 3.499 111.895 108.800 -0.672 0.000 4.244 28 G HA2 -0.183 3.777 3.960 0.000 0.000 0.222 28 G HA3 -0.183 3.777 3.960 0.000 0.000 0.222 28 G C -0.723 174.055 174.900 -0.204 0.000 1.665 28 G CA 0.044 44.812 45.100 -0.553 0.000 1.315 28 G HN 0.696 nan 8.290 nan 0.000 0.637 29 K N 2.013 122.301 120.400 -0.188 0.000 2.895 29 K HA 0.620 4.940 4.320 0.000 0.000 0.191 29 K C -0.122 176.421 176.600 -0.094 0.000 1.117 29 K CA 0.135 56.355 56.287 -0.111 0.000 0.988 29 K CB 1.292 33.723 32.500 -0.114 0.000 1.181 29 K HN 0.509 nan 8.250 nan 0.000 0.598 30 T N -0.437 114.078 114.554 -0.065 0.000 2.867 30 T HA 0.586 4.936 4.350 0.000 0.000 0.286 30 T C 1.376 176.059 174.700 -0.029 0.000 1.022 30 T CA -0.123 61.951 62.100 -0.043 0.000 0.933 30 T CB 1.044 69.901 68.868 -0.019 0.000 1.280 30 T HN 0.432 nan 8.240 nan 0.000 0.566 31 A N 0.936 123.745 122.820 -0.018 0.000 4.346 31 A HA -0.393 3.927 4.320 0.000 0.000 0.347 31 A C 2.321 179.895 177.584 -0.016 0.000 1.963 31 A CA 4.433 56.463 52.037 -0.013 0.000 0.814 31 A CB -2.704 16.293 19.000 -0.005 0.000 1.285 31 A HN 1.451 nan 8.150 nan 0.000 0.412 32 T N -1.820 112.727 114.554 -0.013 0.000 2.680 32 T HA -0.121 4.229 4.350 0.000 0.000 0.268 32 T C 0.893 175.576 174.700 -0.027 0.000 1.033 32 T CA 2.703 64.796 62.100 -0.012 0.000 1.152 32 T CB -0.354 68.510 68.868 -0.005 0.000 0.859 32 T HN 2.141 nan 8.240 nan 0.000 0.452 33 R N 0.206 120.681 120.500 -0.042 0.000 1.234 33 R HA 0.099 4.439 4.340 0.000 0.000 0.419 33 R C 0.475 176.713 176.300 -0.102 0.000 1.334 33 R CA 0.909 56.969 56.100 -0.067 0.000 1.106 33 R CB -1.518 28.748 30.300 -0.057 0.000 3.296 33 R HN 1.656 nan 8.270 nan 0.000 0.499 34 G N 3.232 111.943 108.800 -0.147 0.000 2.915 34 G HA2 -0.344 3.616 3.960 0.000 0.000 0.291 34 G HA3 -0.344 3.616 3.960 0.000 0.000 0.291 34 G C -0.550 174.220 174.900 -0.217 0.000 1.445 34 G CA 0.429 45.362 45.100 -0.278 0.000 0.938 34 G HN 1.824 nan 8.290 nan 0.000 0.556 35 H N 0.006 119.072 119.070 -0.008 0.000 3.325 35 H HA 0.589 5.145 4.556 0.000 0.000 0.242 35 H C 0.691 176.018 175.328 -0.003 0.000 1.117 35 H CA 0.774 56.819 56.048 -0.004 0.000 1.470 35 H CB 0.109 29.870 29.762 -0.003 0.000 1.573 35 H HN 0.750 nan 8.280 nan 0.000 0.501 36 K N 1.303 121.764 120.400 0.101 0.000 2.089 36 K HA 0.478 4.798 4.320 0.000 0.000 0.314 36 K C 1.137 177.764 176.600 0.046 0.000 0.972 36 K CA -0.624 55.707 56.287 0.073 0.000 0.664 36 K CB 0.226 32.750 32.500 0.039 0.000 3.511 36 K HN 0.513 nan 8.250 nan 0.000 1.238 37 G N 1.325 110.141 108.800 0.027 0.000 2.284 37 G HA2 -0.314 3.646 3.960 0.000 0.000 0.247 37 G HA3 -0.314 3.646 3.960 0.000 0.000 0.247 37 G C 0.295 175.206 174.900 0.018 0.000 1.012 37 G CA 1.171 46.283 45.100 0.020 0.000 0.618 37 G HN 0.542 nan 8.290 nan 0.000 0.521 38 Q N -0.428 119.385 119.800 0.021 0.000 2.665 38 Q HA 0.829 5.169 4.340 0.000 0.000 0.176 38 Q C -0.555 175.454 176.000 0.016 0.000 1.025 38 Q CA -0.886 54.928 55.803 0.017 0.000 0.953 38 Q CB 0.770 29.519 28.738 0.018 0.000 2.143 38 Q HN 0.177 nan 8.270 nan 0.000 0.464 39 K N -0.367 120.042 120.400 0.014 0.000 2.426 39 K HA 0.515 4.835 4.320 0.000 0.000 0.254 39 K C -1.333 175.276 176.600 0.015 0.000 0.936 39 K CA -0.395 55.900 56.287 0.013 0.000 0.801 39 K CB 1.970 34.476 32.500 0.011 0.000 1.139 39 K HN 0.654 nan 8.250 nan 0.000 0.424 40 S N 1.925 117.635 115.700 0.016 0.000 4.053 40 S HA -0.044 4.426 4.470 0.000 0.000 0.143 40 S C -1.188 173.425 174.600 0.021 0.000 1.133 40 S CA -0.418 57.792 58.200 0.017 0.000 0.852 40 S CB -0.362 62.849 63.200 0.017 0.000 0.703 40 S HN 0.520 nan 8.310 nan 0.000 0.812 41 R N 1.140 121.653 120.500 0.021 0.000 2.487 41 R HA 0.703 5.043 4.340 0.000 0.000 0.288 41 R C 0.328 176.639 176.300 0.018 0.000 1.394 41 R CA -0.192 55.923 56.100 0.025 0.000 1.155 41 R CB 0.180 30.499 30.300 0.032 0.000 1.156 41 R HN 0.286 nan 8.270 nan 0.000 0.553 42 S N -1.434 114.275 115.700 0.016 0.000 2.501 42 S HA 0.124 4.594 4.470 0.000 0.000 0.250 42 S C 1.062 175.667 174.600 0.009 0.000 0.959 42 S CA 0.173 58.380 58.200 0.010 0.000 1.250 42 S CB 0.716 63.921 63.200 0.009 0.000 0.933 42 S HN 0.495 nan 8.310 nan 0.000 0.420 43 G N 0.619 109.426 108.800 0.011 0.000 2.535 43 G HA2 0.591 4.551 3.960 0.000 0.000 0.191 43 G HA3 0.591 4.551 3.960 0.000 0.000 0.191 43 G C 0.446 175.352 174.900 0.011 0.000 1.242 43 G CA 0.332 45.437 45.100 0.009 0.000 0.797 43 G HN 1.354 nan 8.290 nan 0.000 0.863 44 G N -0.468 108.341 108.800 0.015 0.000 2.326 44 G HA2 0.215 4.175 3.960 0.000 0.000 0.478 44 G HA3 0.215 4.175 3.960 0.000 0.000 0.478 44 G C -0.699 174.214 174.900 0.021 0.000 1.551 44 G CA -0.562 44.549 45.100 0.018 0.000 0.946 44 G HN 0.380 nan 8.290 nan 0.000 0.671 45 L N 0.197 121.434 121.223 0.025 0.000 2.553 45 L HA 0.436 4.776 4.340 0.000 0.000 0.185 45 L C 2.082 178.975 176.870 0.037 0.000 1.137 45 L CA -0.244 54.615 54.840 0.030 0.000 0.919 45 L CB 0.319 42.395 42.059 0.030 0.000 1.560 45 L HN 0.790 nan 8.230 nan 0.000 0.515 46 K N -0.163 120.271 120.400 0.057 0.000 2.011 46 K HA -0.113 4.207 4.320 0.000 0.000 0.216 46 K C 1.222 177.858 176.600 0.060 0.000 1.026 46 K CA 1.636 57.973 56.287 0.083 0.000 0.987 46 K CB -0.311 32.283 32.500 0.157 0.000 0.907 46 K HN 0.606 nan 8.250 nan 0.000 0.448 47 D N -1.525 118.930 120.400 0.092 0.000 2.566 47 D HA 0.107 4.747 4.640 0.000 0.000 0.253 47 D C -0.950 175.370 176.300 0.035 0.000 0.992 47 D CA 0.419 54.443 54.000 0.040 0.000 0.940 47 D CB -0.637 40.196 40.800 0.054 0.000 1.095 47 D HN 0.159 nan 8.370 nan 0.000 0.480 48 P HA 0.101 nan 4.420 nan 0.000 0.215 48 P C -0.023 177.335 177.300 0.097 0.000 1.134 48 P CA -0.086 63.064 63.100 0.082 0.000 0.894 48 P CB -0.021 31.708 31.700 0.048 0.000 0.805 49 R N 2.224 122.760 120.500 0.060 0.000 2.466 49 R HA -0.216 4.124 4.340 0.000 0.000 0.272 49 R C 1.112 177.467 176.300 0.092 0.000 0.924 49 R CA 1.379 57.512 56.100 0.056 0.000 1.107 49 R CB 0.037 30.358 30.300 0.035 0.000 0.853 49 R HN 0.280 nan 8.270 nan 0.000 0.430 50 R N 1.535 122.085 120.500 0.083 0.000 2.299 50 R HA -0.291 4.049 4.340 0.000 0.000 0.153 50 R C -0.436 175.973 176.300 0.182 0.000 0.885 50 R CA 2.034 58.202 56.100 0.113 0.000 1.883 50 R CB -1.764 28.607 30.300 0.118 0.000 0.864 50 R HN 0.556 nan 8.270 nan 0.000 0.666 51 F N 1.874 121.822 119.950 -0.002 0.000 2.192 51 F HA 0.441 4.968 4.527 0.000 0.000 0.269 51 F C 1.214 177.013 175.800 -0.002 0.000 0.946 51 F CA 0.701 58.700 58.000 -0.002 0.000 1.139 51 F CB -0.174 38.825 39.000 -0.002 0.000 1.877 51 F HN 0.356 nan 8.300 nan 0.000 0.571 52 E N -0.457 119.688 120.200 -0.090 0.000 9.023 52 E HA 0.015 4.365 4.350 0.000 0.000 0.453 52 E C 0.415 176.961 176.600 -0.090 0.000 1.344 52 E CA 1.735 58.075 56.400 -0.100 0.000 2.326 52 E CB -0.616 29.129 29.700 0.075 0.000 1.029 52 E HN 0.857 nan 8.360 nan 0.000 0.384 53 G N -0.824 107.930 108.800 -0.076 0.000 4.003 53 G HA2 0.320 4.280 3.960 0.000 0.000 0.204 53 G HA3 0.320 4.280 3.960 0.000 0.000 0.204 53 G C 0.972 175.837 174.900 -0.057 0.000 1.077 53 G CA 0.659 45.726 45.100 -0.057 0.000 0.872 53 G HN 1.617 nan 8.290 nan 0.000 0.350 54 G N 0.297 109.044 108.800 -0.089 0.000 2.352 54 G HA2 -0.096 3.864 3.960 0.000 0.000 0.204 54 G HA3 -0.096 3.864 3.960 0.000 0.000 0.204 54 G C 0.807 175.658 174.900 -0.082 0.000 1.004 54 G CA 1.040 46.096 45.100 -0.072 0.000 0.648 54 G HN 1.214 nan 8.290 nan 0.000 0.491 55 R N 0.593 121.043 120.500 -0.083 0.000 2.562 55 R HA 0.686 5.026 4.340 0.000 0.000 0.217 55 R C 0.035 176.276 176.300 -0.099 0.000 1.234 55 R CA 0.288 56.344 56.100 -0.074 0.000 1.027 55 R CB -0.189 30.077 30.300 -0.056 0.000 1.525 55 R HN 0.156 nan 8.270 nan 0.000 0.527 56 S N 1.384 117.038 115.700 -0.078 0.000 2.494 56 S HA 0.014 4.484 4.470 0.000 0.000 0.312 56 S C 0.161 174.708 174.600 -0.089 0.000 1.121 56 S CA -0.197 57.955 58.200 -0.080 0.000 1.068 56 S CB 0.333 63.501 63.200 -0.052 0.000 1.141 56 S HN 0.575 nan 8.310 nan 0.000 0.527 57 T N 1.987 116.459 114.554 -0.135 0.000 2.752 57 T HA -0.153 4.197 4.350 0.000 0.000 0.356 57 T C 1.230 175.889 174.700 -0.068 0.000 1.067 57 T CA 0.617 62.639 62.100 -0.130 0.000 1.124 57 T CB 0.215 68.975 68.868 -0.181 0.000 1.058 57 T HN 0.576 nan 8.240 nan 0.000 0.532 58 T N 3.454 117.980 114.554 -0.046 0.000 3.722 58 T HA 0.127 4.477 4.350 0.000 0.000 0.247 58 T C 0.966 175.658 174.700 -0.014 0.000 1.004 58 T CA -0.143 61.942 62.100 -0.024 0.000 0.947 58 T CB -1.076 67.784 68.868 -0.013 0.000 1.114 58 T HN 0.469 nan 8.240 nan 0.000 0.633 59 L N 0.706 121.917 121.223 -0.020 0.000 2.685 59 L HA 0.515 4.855 4.340 0.000 0.000 0.233 59 L C 1.525 178.391 176.870 -0.008 0.000 1.173 59 L CA 0.623 55.460 54.840 -0.006 0.000 0.961 59 L CB -0.391 41.666 42.059 -0.003 0.000 1.217 59 L HN 0.370 nan 8.230 nan 0.000 0.478 60 M N -0.673 118.920 119.600 -0.013 0.000 2.394 60 M HA -0.063 4.417 4.480 0.000 0.000 0.264 60 M C 1.047 177.344 176.300 -0.005 0.000 1.073 60 M CA 0.581 55.874 55.300 -0.011 0.000 1.111 60 M CB -0.184 32.408 32.600 -0.014 0.000 1.401 60 M HN 0.259 nan 8.290 nan 0.000 0.448 61 R N 1.593 122.091 120.500 -0.002 0.000 3.325 61 R HA 0.281 4.621 4.340 0.000 0.000 0.269 61 R C -0.164 176.138 176.300 0.002 0.000 1.073 61 R CA 0.288 56.388 56.100 0.001 0.000 1.142 61 R CB -0.452 29.850 30.300 0.003 0.000 1.050 61 R HN 0.109 nan 8.270 nan 0.000 0.513 62 L N -3.066 118.159 121.223 0.004 0.000 2.465 62 L HA 0.621 4.961 4.340 0.000 0.000 0.257 62 L C -2.593 174.280 176.870 0.006 0.000 0.988 62 L CA -2.117 52.726 54.840 0.004 0.000 0.827 62 L CB 0.746 42.807 42.059 0.003 0.000 1.397 62 L HN 0.660 nan 8.230 nan 0.000 0.410 63 P HA 0.397 nan 4.420 nan 0.000 0.287 63 P C -0.322 176.982 177.300 0.006 0.000 1.294 63 P CA -0.359 62.745 63.100 0.007 0.000 0.776 63 P CB 2.752 34.456 31.700 0.008 0.000 0.889 64 K N 2.291 122.695 120.400 0.006 0.000 2.287 64 K HA 0.067 4.387 4.320 0.000 0.000 0.199 64 K C 0.495 177.098 176.600 0.006 0.000 1.061 64 K CA -0.224 56.066 56.287 0.005 0.000 0.976 64 K CB 0.247 32.750 32.500 0.005 0.000 0.898 64 K HN 0.136 nan 8.250 nan 0.000 0.492 65 R N 2.145 122.649 120.500 0.007 0.000 4.656 65 R HA -0.096 4.244 4.340 0.000 0.000 0.159 65 R C 0.394 176.698 176.300 0.007 0.000 0.593 65 R CA 0.462 56.566 56.100 0.007 0.000 0.927 65 R CB -1.482 28.822 30.300 0.008 0.000 0.969 65 R HN 0.313 nan 8.270 nan 0.000 0.336 66 G N 0.335 109.139 108.800 0.006 0.000 2.712 66 G HA2 0.148 4.108 3.960 0.000 0.000 0.258 66 G HA3 0.148 4.108 3.960 0.000 0.000 0.258 66 G C 0.509 175.413 174.900 0.006 0.000 1.241 66 G CA -0.315 44.789 45.100 0.006 0.000 0.923 66 G HN 0.545 nan 8.290 nan 0.000 0.548 67 M N -1.614 117.989 119.600 0.006 0.000 2.797 67 M HA -0.222 4.258 4.480 0.000 0.000 0.171 67 M C 1.605 177.909 176.300 0.006 0.000 0.647 67 M CA 1.532 56.835 55.300 0.006 0.000 0.598 67 M CB -1.531 31.073 32.600 0.007 0.000 2.180 67 M HN 0.848 nan 8.290 nan 0.000 0.429 68 Q N -0.785 119.018 119.800 0.006 0.000 2.294 68 Q HA 0.460 4.800 4.340 0.000 0.000 0.222 68 Q C 0.860 176.863 176.000 0.005 0.000 0.903 68 Q CA 0.443 56.250 55.803 0.006 0.000 0.966 68 Q CB -0.234 28.507 28.738 0.006 0.000 1.091 68 Q HN 0.697 nan 8.270 nan 0.000 0.438 69 G N -0.203 108.600 108.800 0.004 0.000 2.369 69 G HA2 0.262 4.223 3.960 0.000 0.000 0.307 69 G HA3 0.262 4.223 3.960 0.000 0.000 0.307 69 G C -1.810 173.092 174.900 0.003 0.000 1.327 69 G CA -0.848 44.254 45.100 0.003 0.000 0.963 69 G HN 0.178 nan 8.290 nan 0.000 0.590 70 Q N -0.918 118.883 119.800 0.002 0.000 3.387 70 Q HA 0.296 4.636 4.340 0.000 0.000 0.165 70 Q C 0.846 176.846 176.000 0.000 0.000 0.910 70 Q CA 0.496 56.300 55.803 0.001 0.000 1.352 70 Q CB 0.298 29.037 28.738 0.001 0.000 1.458 70 Q HN 1.561 nan 8.270 nan 0.000 0.652 71 V N 3.821 123.735 119.914 0.000 0.000 2.351 71 V HA -0.417 3.703 4.120 0.000 0.000 0.245 71 V C -0.551 175.542 176.094 -0.002 0.000 1.059 71 V CA 2.753 65.052 62.300 -0.001 0.000 1.105 71 V CB -1.675 30.148 31.823 -0.000 0.000 0.845 71 V HN 0.760 nan 8.190 nan 0.000 0.477 72 P HA -0.049 nan 4.420 nan 0.000 0.220 72 P C 0.774 178.071 177.300 -0.004 0.000 1.155 72 P CA 2.456 65.554 63.100 -0.003 0.000 0.880 72 P CB -0.283 31.415 31.700 -0.003 0.000 0.790 73 G N -1.813 106.985 108.800 -0.004 0.000 2.236 73 G HA2 -0.084 3.876 3.960 0.000 0.000 0.231 73 G HA3 -0.084 3.876 3.960 0.000 0.000 0.231 73 G C -1.535 173.361 174.900 -0.005 0.000 1.334 73 G CA -0.522 44.575 45.100 -0.005 0.000 1.137 73 G HN 0.276 nan 8.290 nan 0.000 0.482 74 E N 0.136 120.331 120.200 -0.008 0.000 2.249 74 E HA 0.485 4.835 4.350 0.000 0.000 0.280 74 E C 0.018 176.611 176.600 -0.011 0.000 1.016 74 E CA -0.851 55.544 56.400 -0.008 0.000 0.830 74 E CB 0.617 30.310 29.700 -0.011 0.000 1.081 74 E HN 0.525 nan 8.360 nan 0.000 0.395 75 I N 2.531 123.097 120.570 -0.007 0.000 2.436 75 I HA 0.148 4.318 4.170 0.000 0.000 0.289 75 I C 0.218 176.326 176.117 -0.014 0.000 1.083 75 I CA -0.495 60.801 61.300 -0.007 0.000 1.372 75 I CB 0.168 38.168 38.000 0.000 0.000 1.408 75 I HN 0.299 nan 8.210 nan 0.000 0.516 76 K N 7.350 127.735 120.400 -0.025 0.000 2.315 76 K HA 0.166 4.486 4.320 0.000 0.000 0.281 76 K C -0.442 176.134 176.600 -0.040 0.000 1.086 76 K CA 0.354 56.614 56.287 -0.046 0.000 1.042 76 K CB 0.061 32.527 32.500 -0.056 0.000 0.949 76 K HN 0.698 nan 8.250 nan 0.000 0.450 77 R N 4.282 124.760 120.500 -0.037 0.000 2.854 77 R HA 0.457 4.797 4.340 0.000 0.000 0.271 77 R C -2.327 173.963 176.300 -0.016 0.000 0.996 77 R CA -2.226 53.872 56.100 -0.002 0.000 0.961 77 R CB 0.701 31.022 30.300 0.035 0.000 1.182 77 R HN 0.478 nan 8.270 nan 0.000 0.479 78 P HA 0.116 nan 4.420 nan 0.000 0.269 78 P C -0.833 176.550 177.300 0.139 0.000 1.252 78 P CA -0.100 63.068 63.100 0.113 0.000 0.780 78 P CB 0.619 32.446 31.700 0.211 0.000 0.829 79 R N 2.855 123.406 120.500 0.084 0.000 2.390 79 R HA 0.311 4.651 4.340 0.000 0.000 0.291 79 R C -0.435 175.903 176.300 0.063 0.000 1.070 79 R CA -0.184 55.983 56.100 0.112 0.000 1.014 79 R CB 0.481 30.821 30.300 0.066 0.000 1.007 79 R HN 0.466 nan 8.270 nan 0.000 0.466 80 Y N 1.606 121.971 120.300 0.108 0.000 2.388 80 Y HA 0.131 4.681 4.550 0.000 0.000 0.328 80 Y C 0.143 176.080 175.900 0.063 0.000 0.963 80 Y CA -0.630 57.529 58.100 0.098 0.000 1.240 80 Y CB 1.650 40.160 38.460 0.083 0.000 1.118 80 Y HN 0.476 nan 8.280 nan 0.000 0.484 81 Q N 2.452 122.337 119.800 0.142 0.000 2.261 81 Q HA 0.577 4.917 4.340 0.000 0.000 0.252 81 Q C -0.226 175.824 176.000 0.082 0.000 0.915 81 Q CA -0.348 55.507 55.803 0.088 0.000 0.915 81 Q CB 1.255 30.017 28.738 0.040 0.000 1.204 81 Q HN 0.806 nan 8.270 nan 0.000 0.421 82 G N 2.022 110.858 108.800 0.059 0.000 2.415 82 G HA2 0.533 4.493 3.960 0.000 0.000 0.327 82 G HA3 0.533 4.493 3.960 0.000 0.000 0.327 82 G C -1.656 173.248 174.900 0.006 0.000 1.182 82 G CA -0.537 44.583 45.100 0.033 0.000 0.924 82 G HN 0.617 nan 8.290 nan 0.000 0.470 83 V N 3.789 123.691 119.914 -0.020 0.000 2.443 83 V HA 0.400 4.520 4.120 0.000 0.000 0.293 83 V C -0.106 175.965 176.094 -0.038 0.000 1.021 83 V CA -1.204 61.082 62.300 -0.023 0.000 0.848 83 V CB 1.128 32.937 31.823 -0.024 0.000 0.998 83 V HN 0.748 nan 8.190 nan 0.000 0.424 84 N N 3.601 122.287 118.700 -0.023 0.000 2.202 84 N HA 0.058 4.798 4.740 0.000 0.000 0.218 84 N C 0.806 176.291 175.510 -0.042 0.000 1.328 84 N CA 0.387 53.420 53.050 -0.028 0.000 0.884 84 N CB 0.768 39.247 38.487 -0.013 0.000 1.106 84 N HN 0.780 nan 8.380 nan 0.000 0.439 85 L N 0.784 121.981 121.223 -0.044 0.000 2.416 85 L HA -0.002 4.338 4.340 0.000 0.000 0.216 85 L C 2.282 179.125 176.870 -0.046 0.000 1.098 85 L CA 0.295 55.101 54.840 -0.057 0.000 0.840 85 L CB -0.054 41.973 42.059 -0.053 0.000 0.981 85 L HN 0.601 nan 8.230 nan 0.000 0.462 86 K N -0.553 119.831 120.400 -0.027 0.000 2.032 86 K HA -0.203 4.117 4.320 0.000 0.000 0.209 86 K C 1.181 177.775 176.600 -0.010 0.000 1.048 86 K CA 1.676 57.952 56.287 -0.018 0.000 0.927 86 K CB -0.426 32.070 32.500 -0.007 0.000 0.712 86 K HN 0.222 nan 8.250 nan 0.000 0.441 87 D N 1.552 121.954 120.400 0.004 0.000 2.078 87 D HA -0.147 4.493 4.640 0.000 0.000 0.193 87 D C 2.008 178.333 176.300 0.041 0.000 0.990 87 D CA 1.067 55.090 54.000 0.039 0.000 0.827 87 D CB -0.382 40.447 40.800 0.050 0.000 0.975 87 D HN 0.134 nan 8.370 nan 0.000 0.451 88 L N 0.949 122.168 121.223 -0.007 0.000 2.369 88 L HA -0.201 4.139 4.340 0.000 0.000 0.220 88 L C 1.882 178.574 176.870 -0.297 0.000 1.119 88 L CA 1.434 56.206 54.840 -0.114 0.000 0.780 88 L CB -0.452 41.532 42.059 -0.125 0.000 0.906 88 L HN -0.040 nan 8.230 nan 0.000 0.442 89 A N -0.914 121.805 122.820 -0.168 0.000 1.887 89 A HA -0.081 4.239 4.320 0.000 0.000 0.212 89 A C 2.317 179.813 177.584 -0.146 0.000 1.198 89 A CA 0.881 52.813 52.037 -0.175 0.000 0.628 89 A CB -0.479 18.468 19.000 -0.088 0.000 0.847 89 A HN 0.442 nan 8.150 nan 0.000 0.449 90 R N -0.523 119.965 120.500 -0.020 0.000 2.288 90 R HA -0.255 4.085 4.340 0.000 0.000 0.239 90 R C 0.760 177.135 176.300 0.125 0.000 1.109 90 R CA 2.477 58.630 56.100 0.088 0.000 0.896 90 R CB -0.886 29.532 30.300 0.197 0.000 0.967 90 R HN 0.599 nan 8.270 nan 0.000 0.420 91 F N -0.806 119.138 119.950 -0.011 0.000 2.375 91 F HA 0.605 5.132 4.527 0.000 0.000 0.317 91 F C -0.340 175.455 175.800 -0.008 0.000 1.124 91 F CA -1.224 56.770 58.000 -0.009 0.000 1.050 91 F CB 0.553 39.547 39.000 -0.011 0.000 1.314 91 F HN -0.012 nan 8.300 nan 0.000 0.511 92 E N -0.627 119.585 120.200 0.020 0.000 2.352 92 E HA 0.524 4.874 4.350 0.000 0.000 0.280 92 E C -0.554 176.055 176.600 0.015 0.000 0.930 92 E CA -0.100 56.239 56.400 -0.102 0.000 0.765 92 E CB 1.769 31.428 29.700 -0.068 0.000 1.219 92 E HN 1.041 nan 8.360 nan 0.000 0.434 93 G N 3.694 112.481 108.800 -0.021 0.000 2.168 93 G HA2 -0.009 3.951 3.960 0.000 0.000 0.066 93 G HA3 -0.009 3.951 3.960 0.000 0.000 0.066 93 G C -1.051 173.856 174.900 0.011 0.000 0.769 93 G CA 0.001 45.117 45.100 0.028 0.000 1.176 93 G HN 0.392 nan 8.290 nan 0.000 0.423 94 E N 0.871 121.098 120.200 0.046 0.000 2.460 94 E HA 0.480 4.830 4.350 0.000 0.000 0.249 94 E C -0.312 176.329 176.600 0.068 0.000 0.962 94 E CA -0.674 55.747 56.400 0.036 0.000 0.787 94 E CB 1.526 31.249 29.700 0.038 0.000 1.341 94 E HN 0.770 nan 8.360 nan 0.000 0.407 95 V N 1.953 121.892 119.914 0.042 0.000 2.614 95 V HA 0.668 4.788 4.120 0.000 0.000 0.291 95 V C 0.050 176.176 176.094 0.054 0.000 1.049 95 V CA 0.238 62.592 62.300 0.090 0.000 1.038 95 V CB 0.789 32.619 31.823 0.011 0.000 0.980 95 V HN 0.667 nan 8.190 nan 0.000 0.481 96 T N 1.047 115.636 114.554 0.059 0.000 2.868 96 T HA 0.584 4.934 4.350 0.000 0.000 0.306 96 T C -2.264 172.427 174.700 -0.014 0.000 1.224 96 T CA -1.581 60.527 62.100 0.012 0.000 1.012 96 T CB 1.822 70.701 68.868 0.020 0.000 1.221 96 T HN 0.326 nan 8.240 nan 0.000 0.499 97 P HA -0.185 nan 4.420 nan 0.000 0.218 97 P C 1.452 178.725 177.300 -0.046 0.000 1.154 97 P CA 1.501 64.542 63.100 -0.098 0.000 0.872 97 P CB 0.141 31.747 31.700 -0.157 0.000 0.790 98 E N -0.338 119.847 120.200 -0.025 0.000 2.026 98 E HA -0.220 4.130 4.350 0.000 0.000 0.206 98 E C 1.864 178.453 176.600 -0.018 0.000 1.028 98 E CA 1.471 57.862 56.400 -0.015 0.000 0.845 98 E CB -1.233 28.465 29.700 -0.003 0.000 0.772 98 E HN 0.052 nan 8.360 nan 0.000 0.462 99 L N -0.329 120.892 121.223 -0.003 0.000 1.941 99 L HA -0.259 4.081 4.340 0.000 0.000 0.224 99 L C 2.391 179.232 176.870 -0.049 0.000 1.081 99 L CA 1.380 56.209 54.840 -0.018 0.000 0.784 99 L CB -0.624 41.475 42.059 0.067 0.000 0.894 99 L HN 0.334 nan 8.230 nan 0.000 0.436 100 L N -0.653 120.575 121.223 0.009 0.000 2.211 100 L HA -0.258 4.082 4.340 0.000 0.000 0.216 100 L C 2.449 179.299 176.870 -0.032 0.000 1.092 100 L CA 1.653 56.495 54.840 0.004 0.000 0.767 100 L CB -1.450 40.631 42.059 0.036 0.000 0.894 100 L HN 0.298 nan 8.230 nan 0.000 0.437 101 V N -0.460 119.433 119.914 -0.035 0.000 2.685 101 V HA -0.040 4.080 4.120 0.000 0.000 0.244 101 V C 2.476 178.546 176.094 -0.040 0.000 1.054 101 V CA 0.617 62.898 62.300 -0.033 0.000 1.076 101 V CB -0.184 31.624 31.823 -0.025 0.000 0.725 101 V HN 0.377 nan 8.190 nan 0.000 0.467 102 R N 0.989 121.459 120.500 -0.050 0.000 2.346 102 R HA 0.229 4.569 4.340 0.000 0.000 0.199 102 R C -0.047 176.205 176.300 -0.079 0.000 1.015 102 R CA 0.892 56.959 56.100 -0.055 0.000 1.058 102 R CB -0.461 29.807 30.300 -0.052 0.000 0.921 102 R HN 0.571 nan 8.270 nan 0.000 0.475 103 A N -1.682 121.083 122.820 -0.091 0.000 1.258 103 A HA 0.428 4.748 4.320 0.000 0.000 0.218 103 A C -0.096 177.414 177.584 -0.124 0.000 1.002 103 A CA -0.187 51.782 52.037 -0.112 0.000 0.761 103 A CB -0.338 18.569 19.000 -0.154 0.000 0.750 103 A HN 0.380 nan 8.150 nan 0.000 0.345 104 G N 0.181 108.937 108.800 -0.073 0.000 2.060 104 G HA2 0.528 4.488 3.960 0.000 0.000 0.060 104 G HA3 0.528 4.488 3.960 0.000 0.000 0.060 104 G C -1.015 173.874 174.900 -0.019 0.000 0.724 104 G CA 0.663 45.734 45.100 -0.048 0.000 1.129 104 G HN 1.899 nan 8.290 nan 0.000 0.374 105 L N -0.337 120.882 121.223 -0.007 0.000 2.745 105 L HA 0.689 5.029 4.340 0.000 0.000 0.296 105 L C 0.226 177.095 176.870 -0.002 0.000 1.362 105 L CA -0.389 54.450 54.840 -0.001 0.000 0.724 105 L CB 0.521 42.584 42.059 0.007 0.000 1.069 105 L HN 0.472 nan 8.230 nan 0.000 0.535 106 L N 0.072 121.290 121.223 -0.007 0.000 2.713 106 L HA 0.404 4.744 4.340 0.000 0.000 0.223 106 L C 0.277 177.147 176.870 0.000 0.000 1.040 106 L CA 0.229 55.064 54.840 -0.008 0.000 0.894 106 L CB 0.478 42.524 42.059 -0.021 0.000 1.361 106 L HN 0.564 nan 8.230 nan 0.000 0.490 107 K N 2.100 122.498 120.400 -0.003 0.000 5.502 107 K HA -0.206 4.114 4.320 0.000 0.000 0.379 107 K C 0.493 177.100 176.600 0.012 0.000 0.908 107 K CA 0.373 56.660 56.287 0.001 0.000 1.130 107 K CB -0.908 31.594 32.500 0.003 0.000 1.893 107 K HN 0.211 nan 8.250 nan 0.000 0.379 108 K N -0.950 119.458 120.400 0.013 0.000 2.872 108 K HA -0.280 4.040 4.320 0.000 0.000 0.243 108 K C 1.079 177.712 176.600 0.055 0.000 0.919 108 K CA 1.310 57.615 56.287 0.030 0.000 0.682 108 K CB -1.283 31.233 32.500 0.027 0.000 1.258 108 K HN 0.804 nan 8.250 nan 0.000 0.485 109 G N -0.150 108.679 108.800 0.049 0.000 2.313 109 G HA2 -0.021 3.939 3.960 0.000 0.000 0.283 109 G HA3 -0.021 3.939 3.960 0.000 0.000 0.283 109 G C 0.548 175.544 174.900 0.161 0.000 1.476 109 G CA 0.615 45.761 45.100 0.076 0.000 1.054 109 G HN 0.287 nan 8.290 nan 0.000 0.550 110 Y N -0.910 119.367 120.300 -0.039 0.000 2.972 110 Y HA 0.471 5.021 4.550 0.000 0.000 0.229 110 Y C 1.303 177.193 175.900 -0.016 0.000 0.980 110 Y CA 0.083 58.159 58.100 -0.040 0.000 1.475 110 Y CB 0.181 38.596 38.460 -0.074 0.000 1.459 110 Y HN 0.258 nan 8.280 nan 0.000 0.460 111 R N 1.065 121.525 120.500 -0.068 0.000 2.643 111 R HA 0.509 4.849 4.340 0.000 0.000 0.272 111 R C -1.502 174.739 176.300 -0.099 0.000 0.995 111 R CA -0.581 55.483 56.100 -0.060 0.000 1.032 111 R CB 1.188 31.086 30.300 -0.669 0.000 1.126 111 R HN 0.342 nan 8.270 nan 0.000 0.505 112 L N 0.911 122.022 121.223 -0.187 0.000 2.362 112 L HA 0.548 4.888 4.340 0.000 0.000 0.275 112 L C -1.045 175.813 176.870 -0.020 0.000 0.998 112 L CA -0.618 54.133 54.840 -0.149 0.000 0.820 112 L CB 1.365 43.250 42.059 -0.290 0.000 1.270 112 L HN 0.505 nan 8.230 nan 0.000 0.415 113 K N 5.111 125.523 120.400 0.021 0.000 2.559 113 K HA 0.425 4.745 4.320 0.000 0.000 0.249 113 K C -1.131 175.403 176.600 -0.111 0.000 0.958 113 K CA -0.675 55.626 56.287 0.024 0.000 0.901 113 K CB 1.355 33.943 32.500 0.146 0.000 1.124 113 K HN 0.481 nan 8.250 nan 0.000 0.437 114 I N 5.385 125.769 120.570 -0.309 0.000 2.638 114 I HA 0.246 4.416 4.170 0.000 0.000 0.286 114 I C -0.330 175.653 176.117 -0.223 0.000 1.088 114 I CA 0.153 61.240 61.300 -0.355 0.000 1.397 114 I CB 0.839 38.429 38.000 -0.683 0.000 1.414 114 I HN 0.617 nan 8.210 nan 0.000 0.566 115 L N 3.574 124.720 121.223 -0.129 0.000 3.185 115 L HA 0.882 5.222 4.340 0.000 0.000 0.277 115 L C -0.450 176.397 176.870 -0.038 0.000 0.948 115 L CA -0.278 54.528 54.840 -0.056 0.000 1.048 115 L CB 0.438 42.482 42.059 -0.025 0.000 1.576 115 L HN 1.121 nan 8.230 nan 0.000 0.387 116 G N -0.760 108.030 108.800 -0.016 0.000 2.483 116 G HA2 0.131 4.091 3.960 0.000 0.000 0.521 116 G HA3 0.131 4.091 3.960 0.000 0.000 0.521 116 G C -0.927 173.968 174.900 -0.009 0.000 1.278 116 G CA -0.105 44.988 45.100 -0.012 0.000 0.965 116 G HN 1.054 nan 8.290 nan 0.000 0.504 117 E N -0.345 119.851 120.200 -0.007 0.000 2.322 117 E HA 0.601 4.951 4.350 0.000 0.000 0.257 117 E C 0.634 177.228 176.600 -0.009 0.000 1.155 117 E CA 0.201 56.598 56.400 -0.005 0.000 0.936 117 E CB 1.218 30.917 29.700 -0.003 0.000 1.130 117 E HN 2.171 nan 8.360 nan 0.000 0.465 118 G N 0.447 109.243 108.800 -0.008 0.000 2.479 118 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 118 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 118 G C -1.375 173.518 174.900 -0.012 0.000 1.295 118 G CA -0.960 44.134 45.100 -0.010 0.000 0.922 118 G HN 0.347 nan 8.290 nan 0.000 0.582 119 E N 0.038 120.229 120.200 -0.014 0.000 2.146 119 E HA 0.581 4.931 4.350 0.000 0.000 0.282 119 E C 0.571 177.156 176.600 -0.024 0.000 0.989 119 E CA 0.007 56.398 56.400 -0.015 0.000 0.799 119 E CB 1.519 31.212 29.700 -0.013 0.000 1.088 119 E HN 1.247 nan 8.360 nan 0.000 0.397 120 A N 3.577 126.385 122.820 -0.020 0.000 2.409 120 A HA 0.250 4.570 4.320 0.000 0.000 0.267 120 A C 0.282 177.847 177.584 -0.032 0.000 1.127 120 A CA -0.361 51.659 52.037 -0.028 0.000 0.795 120 A CB 0.214 19.207 19.000 -0.011 0.000 1.061 120 A HN 0.279 nan 8.150 nan 0.000 0.502 121 K N 2.469 122.837 120.400 -0.053 0.000 2.098 121 K HA 0.455 4.775 4.320 0.000 0.000 0.257 121 K C -2.470 174.102 176.600 -0.046 0.000 0.999 121 K CA -1.877 54.377 56.287 -0.054 0.000 0.924 121 K CB 0.643 33.094 32.500 -0.082 0.000 1.028 121 K HN 0.477 nan 8.250 nan 0.000 0.466 122 P HA 0.222 nan 4.420 nan 0.000 0.286 122 P C -1.134 176.148 177.300 -0.030 0.000 1.321 122 P CA -0.275 62.811 63.100 -0.024 0.000 0.790 122 P CB -0.060 31.630 31.700 -0.016 0.000 0.897 123 L N -0.741 120.467 121.223 -0.026 0.000 2.940 123 L HA 0.448 4.788 4.340 0.000 0.000 0.247 123 L C -0.863 176.001 176.870 -0.009 0.000 0.970 123 L CA -1.307 53.517 54.840 -0.027 0.000 1.003 123 L CB 1.122 43.145 42.059 -0.059 0.000 1.552 123 L HN 0.004 nan 8.230 nan 0.000 0.432 124 K N 0.555 120.958 120.400 0.004 0.000 2.285 124 K HA 0.433 4.753 4.320 0.000 0.000 0.255 124 K C -0.607 176.010 176.600 0.028 0.000 1.000 124 K CA 0.398 56.701 56.287 0.027 0.000 0.887 124 K CB 1.185 33.702 32.500 0.028 0.000 0.997 124 K HN 0.558 nan 8.250 nan 0.000 0.510 125 V N 2.166 122.122 119.914 0.070 0.000 3.244 125 V HA 0.067 4.187 4.120 0.000 0.000 0.253 125 V C -1.211 174.962 176.094 0.132 0.000 0.852 125 V CA -0.745 61.592 62.300 0.062 0.000 1.035 125 V CB 1.067 32.905 31.823 0.025 0.000 0.955 125 V HN 0.413 nan 8.190 nan 0.000 0.509 126 V N 5.867 125.837 119.914 0.094 0.000 2.485 126 V HA 0.708 4.828 4.120 0.000 0.000 0.287 126 V C 0.947 177.091 176.094 0.083 0.000 1.022 126 V CA 1.260 63.630 62.300 0.117 0.000 1.067 126 V CB 0.547 32.414 31.823 0.075 0.000 0.967 126 V HN 1.174 nan 8.190 nan 0.000 0.479 127 A N 3.366 126.300 122.820 0.190 0.000 2.525 127 A HA 0.691 5.011 4.320 0.000 0.000 0.291 127 A C 0.147 177.908 177.584 0.294 0.000 1.268 127 A CA -0.493 51.592 52.037 0.079 0.000 0.712 127 A CB 1.023 19.974 19.000 -0.081 0.000 1.320 127 A HN 0.859 nan 8.150 nan 0.000 0.456 128 H N -0.771 118.398 119.070 0.164 0.000 2.755 128 H HA 0.574 5.130 4.556 0.000 0.000 0.273 128 H C 0.120 175.635 175.328 0.311 0.000 1.055 128 H CA 0.509 56.669 56.048 0.187 0.000 1.191 128 H CB 0.834 30.644 29.762 0.080 0.000 1.536 128 H HN 0.943 nan 8.280 nan 0.000 0.529 129 A N 0.821 123.930 122.820 0.482 0.000 2.599 129 A HA 0.393 4.713 4.320 0.000 0.000 0.306 129 A C -1.894 175.989 177.584 0.499 0.000 1.014 129 A CA -0.722 51.589 52.037 0.456 0.000 0.784 129 A CB 0.109 19.285 19.000 0.293 0.000 1.229 129 A HN 0.157 nan 8.150 nan 0.000 0.398 130 F N 1.010 120.985 119.950 0.043 0.000 2.561 130 F HA 0.687 5.214 4.527 0.000 0.000 0.321 130 F C 1.026 176.830 175.800 0.006 0.000 1.065 130 F CA -1.018 56.996 58.000 0.023 0.000 0.934 130 F CB 2.396 41.406 39.000 0.016 0.000 1.215 130 F HN 0.593 nan 8.300 nan 0.000 0.471 131 S N 1.326 117.131 115.700 0.175 0.000 2.537 131 S HA 0.172 4.642 4.470 0.000 0.000 0.275 131 S C 0.968 175.627 174.600 0.098 0.000 1.272 131 S CA -0.707 57.548 58.200 0.092 0.000 1.050 131 S CB 1.086 64.313 63.200 0.046 0.000 0.961 131 S HN 0.610 nan 8.310 nan 0.000 0.496 132 K N 2.679 123.116 120.400 0.062 0.000 2.144 132 K HA -0.109 4.211 4.320 0.000 0.000 0.209 132 K C 2.248 178.875 176.600 0.046 0.000 1.047 132 K CA 1.920 58.235 56.287 0.046 0.000 0.927 132 K CB -0.712 31.802 32.500 0.024 0.000 0.716 132 K HN 0.562 nan 8.250 nan 0.000 0.454 133 S N -0.609 115.116 115.700 0.041 0.000 2.406 133 S HA -0.005 4.465 4.470 0.000 0.000 0.228 133 S C 1.900 176.527 174.600 0.046 0.000 1.020 133 S CA 0.989 59.209 58.200 0.034 0.000 0.965 133 S CB -0.155 63.058 63.200 0.022 0.000 0.798 133 S HN 0.347 nan 8.310 nan 0.000 0.488 134 A N 2.011 124.872 122.820 0.068 0.000 1.855 134 A HA 0.199 4.519 4.320 0.000 0.000 0.213 134 A C 2.055 179.728 177.584 0.148 0.000 1.195 134 A CA 1.017 53.105 52.037 0.085 0.000 0.610 134 A CB -1.025 18.017 19.000 0.070 0.000 0.837 134 A HN 0.515 nan 8.150 nan 0.000 0.444 135 L N -0.030 121.315 121.223 0.204 0.000 2.456 135 L HA -0.192 4.148 4.340 0.000 0.000 0.225 135 L C 1.865 178.784 176.870 0.081 0.000 1.142 135 L CA 1.845 56.786 54.840 0.169 0.000 0.796 135 L CB -0.835 41.268 42.059 0.072 0.000 0.920 135 L HN 0.445 nan 8.230 nan 0.000 0.446 136 E N 0.015 120.254 120.200 0.066 0.000 2.022 136 E HA -0.106 4.244 4.350 0.000 0.000 0.193 136 E C 1.861 178.483 176.600 0.037 0.000 0.969 136 E CA 0.258 56.681 56.400 0.038 0.000 0.834 136 E CB -0.326 29.390 29.700 0.028 0.000 0.798 136 E HN 0.327 nan 8.360 nan 0.000 0.467 137 K N 0.748 121.168 120.400 0.033 0.000 2.184 137 K HA -0.226 4.094 4.320 0.000 0.000 0.210 137 K C 2.235 178.852 176.600 0.028 0.000 1.048 137 K CA 1.123 57.424 56.287 0.024 0.000 0.931 137 K CB -0.474 32.037 32.500 0.018 0.000 0.718 137 K HN 0.039 nan 8.250 nan 0.000 0.465 138 L N 1.365 122.619 121.223 0.052 0.000 2.049 138 L HA -0.052 4.288 4.340 0.000 0.000 0.203 138 L C 2.118 179.015 176.870 0.045 0.000 1.074 138 L CA 1.556 56.433 54.840 0.063 0.000 0.749 138 L CB -0.296 41.843 42.059 0.135 0.000 0.907 138 L HN -0.025 nan 8.230 nan 0.000 0.439 139 K N -0.404 120.020 120.400 0.041 0.000 2.589 139 K HA -0.049 4.271 4.320 0.000 0.000 0.195 139 K C 0.384 176.989 176.600 0.009 0.000 1.040 139 K CA 0.647 56.942 56.287 0.014 0.000 0.950 139 K CB -0.140 32.360 32.500 0.001 0.000 0.781 139 K HN 0.384 nan 8.250 nan 0.000 0.486 140 A N -0.223 122.605 122.820 0.013 0.000 2.985 140 A HA 0.587 4.907 4.320 0.000 0.000 0.303 140 A C 0.106 177.693 177.584 0.005 0.000 1.048 140 A CA 0.174 52.215 52.037 0.007 0.000 1.016 140 A CB 0.560 19.564 19.000 0.006 0.000 1.118 140 A HN 0.142 nan 8.150 nan 0.000 0.529 141 A N -1.633 121.190 122.820 0.006 0.000 2.361 141 A HA 0.462 4.782 4.320 0.000 0.000 0.222 141 A C 0.572 178.159 177.584 0.004 0.000 2.888 141 A CA 0.550 52.588 52.037 0.002 0.000 1.645 141 A CB -0.911 18.088 19.000 -0.001 0.000 0.168 141 A HN 2.222 nan 8.150 nan 0.000 0.609 142 G N -1.401 107.405 108.800 0.010 0.000 2.428 142 G HA2 0.672 4.632 3.960 0.000 0.000 0.304 142 G HA3 0.672 4.632 3.960 0.000 0.000 0.304 142 G C -0.117 174.795 174.900 0.021 0.000 1.303 142 G CA 0.311 45.420 45.100 0.015 0.000 0.825 142 G HN 1.498 nan 8.290 nan 0.000 0.484 143 G N -1.068 107.750 108.800 0.030 0.000 2.434 143 G HA2 0.619 4.579 3.960 0.000 0.000 0.330 143 G HA3 0.619 4.579 3.960 0.000 0.000 0.330 143 G C -0.729 174.203 174.900 0.053 0.000 1.155 143 G CA -0.480 44.635 45.100 0.026 0.000 0.917 143 G HN 0.534 nan 8.290 nan 0.000 0.493 144 E N 1.325 121.518 120.200 -0.012 0.000 2.489 144 E HA 0.236 4.586 4.350 0.000 0.000 0.232 144 E C -2.541 173.983 176.600 -0.126 0.000 0.990 144 E CA -1.489 54.846 56.400 -0.108 0.000 0.768 144 E CB 1.849 31.340 29.700 -0.349 0.000 1.270 144 E HN 0.193 nan 8.360 nan 0.000 0.423 145 P HA 0.033 nan 4.420 nan 0.000 0.273 145 P C 0.093 177.446 177.300 0.088 0.000 1.428 145 P CA -0.234 62.901 63.100 0.058 0.000 0.995 145 P CB 0.543 32.304 31.700 0.102 0.000 1.286 146 V N 4.891 124.804 119.914 -0.003 0.000 3.524 146 V HA -0.089 4.031 4.120 0.000 0.000 0.303 146 V C 1.479 177.653 176.094 0.132 0.000 1.130 146 V CA 0.148 62.473 62.300 0.042 0.000 1.225 146 V CB 0.147 31.961 31.823 -0.015 0.000 1.056 146 V HN 0.474 nan 8.190 nan 0.000 0.495 147 L N 4.320 125.649 121.223 0.175 0.000 2.239 147 L HA 0.234 4.574 4.340 0.000 0.000 0.214 147 L C 0.591 177.496 176.870 0.059 0.000 1.144 147 L CA 0.996 55.949 54.840 0.189 0.000 2.496 147 L CB -0.711 41.393 42.059 0.076 0.000 2.295 147 L HN 0.662 nan 8.230 nan 0.000 0.967 148 L N -3.588 117.613 121.223 -0.037 0.000 2.539 148 L HA 0.683 5.023 4.340 0.000 0.000 0.251 148 L C 0.420 177.264 176.870 -0.043 0.000 1.382 148 L CA -0.400 54.414 54.840 -0.042 0.000 1.448 148 L CB 0.606 42.620 42.059 -0.075 0.000 1.824 148 L HN 0.602 nan 8.230 nan 0.000 0.544 149 E N -0.021 120.154 120.200 -0.041 0.000 3.567 149 E HA 0.594 4.944 4.350 0.000 0.000 0.207 149 E C 0.335 176.918 176.600 -0.027 0.000 1.278 149 E CA 0.538 56.922 56.400 -0.026 0.000 1.316 149 E CB 0.156 29.848 29.700 -0.012 0.000 2.414 149 E HN 0.875 nan 8.360 nan 0.000 0.544 150 A N 0.000 122.809 122.820 -0.019 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486