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 3ohk_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 -1.292 119.931 121.223 0.000 0.000 4.834 6 L HA 0.448 4.788 4.340 -0.000 0.000 0.241 6 L C -0.432 176.438 176.870 -0.000 0.000 1.063 6 L CA -0.680 54.160 54.840 -0.000 0.000 0.963 6 L CB 1.013 43.072 42.059 -0.000 0.000 1.648 6 L HN 0.165 nan 8.230 nan 0.000 0.392 7 R N 1.664 122.164 120.500 -0.000 0.000 2.115 7 R HA 0.257 4.597 4.340 -0.000 0.000 0.230 7 R C -1.682 174.618 176.300 -0.000 0.000 1.111 7 R CA 1.043 57.143 56.100 -0.000 0.000 0.976 7 R CB -1.217 29.083 30.300 -0.000 0.000 0.870 7 R HN 0.637 nan 8.270 nan 0.000 0.445 8 P HA 0.112 nan 4.420 nan 0.000 0.271 8 P C -0.963 176.337 177.300 -0.000 0.000 1.220 8 P CA 0.044 63.144 63.100 -0.000 0.000 0.768 8 P CB 0.378 32.078 31.700 -0.000 0.000 0.848 9 N N 2.986 121.686 118.700 -0.000 0.000 2.607 9 N HA -0.149 4.591 4.740 -0.000 0.000 0.285 9 N C -1.642 173.868 175.510 0.000 0.000 1.151 9 N CA 0.337 53.387 53.050 0.000 0.000 0.749 9 N CB -0.220 38.267 38.487 0.000 0.000 0.923 9 N HN 0.355 nan 8.380 nan 0.000 0.552 10 P HA 0.141 nan 4.420 nan 0.000 0.267 10 P C 0.543 177.843 177.300 0.000 0.000 1.289 10 P CA 0.419 63.519 63.100 0.000 0.000 0.866 10 P CB 0.208 31.908 31.700 0.000 0.000 1.309 11 G N 1.748 110.549 108.800 0.000 0.000 2.908 11 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.326 11 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.326 11 G C 0.427 175.327 174.900 0.001 0.000 0.189 11 G CA 0.106 45.206 45.100 0.000 0.000 1.233 11 G HN 0.534 nan 8.290 nan 0.000 0.373 12 A N 3.329 126.149 122.820 0.001 0.000 2.548 12 A HA 0.369 4.689 4.320 -0.000 0.000 0.247 12 A C 1.117 178.701 177.584 0.001 0.000 1.067 12 A CA 0.351 52.389 52.037 0.001 0.000 0.757 12 A CB -0.024 18.977 19.000 0.001 0.000 0.996 12 A HN 1.195 nan 8.150 nan 0.000 0.504 13 N N 1.899 120.600 118.700 0.001 0.000 2.381 13 N HA 0.099 4.839 4.740 -0.000 0.000 0.254 13 N C -0.622 174.888 175.510 0.002 0.000 1.264 13 N CA -0.662 52.389 53.050 0.001 0.000 0.942 13 N CB 0.458 38.946 38.487 0.001 0.000 1.190 13 N HN 0.531 nan 8.380 nan 0.000 0.495 14 K N 0.852 121.253 120.400 0.002 0.000 1.795 14 K HA -0.122 4.198 4.320 -0.000 0.000 0.218 14 K C -0.358 176.243 176.600 0.002 0.000 1.170 14 K CA 0.638 56.926 56.287 0.002 0.000 1.405 14 K CB -0.573 31.929 32.500 0.002 0.000 0.908 14 K HN 0.583 nan 8.250 nan 0.000 0.319 15 R N 0.422 120.923 120.500 0.002 0.000 2.075 15 R HA -0.081 4.259 4.340 -0.000 0.000 0.326 15 R C 0.701 177.002 176.300 0.002 0.000 0.932 15 R CA -0.031 56.070 56.100 0.002 0.000 0.602 15 R CB -0.788 29.514 30.300 0.003 0.000 1.793 15 R HN 0.555 nan 8.270 nan 0.000 0.397 16 R N 1.627 122.128 120.500 0.002 0.000 2.075 16 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 16 R C 1.062 177.363 176.300 0.001 0.000 1.114 16 R CA 1.699 57.800 56.100 0.001 0.000 0.972 16 R CB -0.088 30.213 30.300 0.001 0.000 0.869 16 R HN 0.196 nan 8.270 nan 0.000 0.437 17 K N 0.483 120.884 120.400 0.002 0.000 2.872 17 K HA -0.257 4.063 4.320 -0.000 0.000 0.243 17 K C 0.158 176.759 176.600 0.001 0.000 0.919 17 K CA 0.767 57.056 56.287 0.002 0.000 0.682 17 K CB -0.550 31.952 32.500 0.003 0.000 1.258 17 K HN 0.255 nan 8.250 nan 0.000 0.485 18 R N 0.582 121.082 120.500 0.001 0.000 2.446 18 R HA -0.077 4.263 4.340 -0.000 0.000 0.209 18 R C -0.186 176.113 176.300 -0.000 0.000 1.175 18 R CA 1.172 57.272 56.100 0.000 0.000 1.154 18 R CB -0.597 29.703 30.300 -0.000 0.000 0.824 18 R HN 0.272 nan 8.270 nan 0.000 0.485 19 V N -0.235 119.680 119.914 0.000 0.000 2.299 19 V HA 0.333 4.453 4.120 -0.000 0.000 0.255 19 V C 1.239 177.333 176.094 -0.001 0.000 1.100 19 V CA -0.873 61.427 62.300 0.000 0.000 0.938 19 V CB 0.492 32.316 31.823 0.002 0.000 1.139 19 V HN 0.136 nan 8.190 nan 0.000 0.490 20 G N 4.255 113.053 108.800 -0.002 0.000 2.732 20 G HA2 0.260 4.220 3.960 -0.000 0.000 0.244 20 G HA3 0.260 4.220 3.960 -0.000 0.000 0.244 20 G C 0.347 175.243 174.900 -0.006 0.000 1.226 20 G CA -0.629 44.467 45.100 -0.005 0.000 0.860 20 G HN 0.940 nan 8.290 nan 0.000 0.583 21 R N 0.975 121.468 120.500 -0.012 0.000 2.239 21 R HA 0.375 4.715 4.340 -0.000 0.000 0.332 21 R C 0.202 176.491 176.300 -0.018 0.000 0.988 21 R CA -0.280 55.812 56.100 -0.013 0.000 0.859 21 R CB 0.524 30.812 30.300 -0.019 0.000 1.148 21 R HN 0.543 nan 8.270 nan 0.000 0.482 22 G N 4.517 113.311 108.800 -0.010 0.000 2.272 22 G HA2 0.207 4.167 3.960 -0.000 0.000 0.247 22 G HA3 0.207 4.167 3.960 -0.000 0.000 0.247 22 G C -2.175 172.715 174.900 -0.016 0.000 1.272 22 G CA -0.768 44.325 45.100 -0.011 0.000 0.921 22 G HN 0.536 nan 8.290 nan 0.000 0.495 23 P HA 0.453 nan 4.420 nan 0.000 0.224 23 P C -0.161 177.127 177.300 -0.019 0.000 1.784 23 P CA -0.501 62.581 63.100 -0.031 0.000 1.198 23 P CB 1.161 32.826 31.700 -0.057 0.000 1.654 24 G N 0.658 109.453 108.800 -0.007 0.000 2.667 24 G HA2 0.409 4.369 3.960 -0.000 0.000 0.244 24 G HA3 0.409 4.369 3.960 -0.000 0.000 0.244 24 G C -0.526 174.378 174.900 0.008 0.000 3.242 24 G CA 0.035 45.135 45.100 -0.001 0.000 0.634 24 G HN 0.552 nan 8.290 nan 0.000 0.410 25 S N -0.048 115.661 115.700 0.015 0.000 3.319 25 S HA 0.839 5.309 4.470 -0.000 0.000 0.310 25 S C 0.622 175.241 174.600 0.031 0.000 1.223 25 S CA 0.314 58.531 58.200 0.028 0.000 1.189 25 S CB 1.190 64.417 63.200 0.045 0.000 1.514 25 S HN 1.775 nan 8.310 nan 0.000 0.554 26 G N -0.058 108.774 108.800 0.054 0.000 4.399 26 G HA2 0.436 4.396 3.960 -0.000 0.000 0.268 26 G HA3 0.436 4.396 3.960 -0.000 0.000 0.268 26 G C -0.544 174.413 174.900 0.095 0.000 1.038 26 G CA 0.095 45.227 45.100 0.052 0.000 0.811 26 G HN 1.054 nan 8.290 nan 0.000 0.408 27 H N -1.081 117.989 119.070 -0.001 0.000 2.966 27 H HA 0.555 5.111 4.556 -0.000 0.000 0.347 27 H C 0.685 176.013 175.328 -0.001 0.000 1.048 27 H CA 0.591 56.639 56.048 0.000 0.000 1.295 27 H CB 1.508 31.270 29.762 0.000 0.000 1.744 27 H HN 0.681 nan 8.280 nan 0.000 0.513 28 G N 4.015 112.531 108.800 -0.473 0.000 3.035 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 28 G C -0.636 174.195 174.900 -0.115 0.000 1.524 28 G CA -0.046 44.931 45.100 -0.205 0.000 1.038 28 G HN 0.570 nan 8.290 nan 0.000 0.561 29 K N 2.543 122.914 120.400 -0.048 0.000 3.000 29 K HA 0.584 4.904 4.320 -0.000 0.000 0.239 29 K C 0.438 177.019 176.600 -0.031 0.000 1.269 29 K CA 0.357 56.618 56.287 -0.043 0.000 1.220 29 K CB 0.550 33.023 32.500 -0.044 0.000 1.645 29 K HN 0.544 nan 8.250 nan 0.000 0.423 30 T N -0.564 113.973 114.554 -0.029 0.000 2.867 30 T HA 0.496 4.846 4.350 -0.000 0.000 0.286 30 T C 1.379 176.074 174.700 -0.008 0.000 1.022 30 T CA -0.214 61.878 62.100 -0.014 0.000 0.933 30 T CB 1.044 69.905 68.868 -0.011 0.000 1.280 30 T HN 0.345 nan 8.240 nan 0.000 0.566 31 A N 1.124 123.942 122.820 -0.002 0.000 5.081 31 A HA -0.351 3.969 4.320 -0.000 0.000 0.368 31 A C 1.978 179.563 177.584 0.001 0.000 1.534 31 A CA 3.674 55.711 52.037 0.001 0.000 0.697 31 A CB -2.705 16.296 19.000 0.002 0.000 1.537 31 A HN 1.253 nan 8.150 nan 0.000 0.423 32 T N -1.244 113.312 114.554 0.005 0.000 3.093 32 T HA 0.192 4.542 4.350 -0.000 0.000 0.270 32 T C 0.822 175.527 174.700 0.009 0.000 1.170 32 T CA 1.580 63.687 62.100 0.012 0.000 1.072 32 T CB -0.495 68.386 68.868 0.022 0.000 0.863 32 T HN 1.180 nan 8.240 nan 0.000 0.562 33 R N -0.015 120.481 120.500 -0.006 0.000 3.169 33 R HA -0.037 4.303 4.340 -0.000 0.000 0.589 33 R C 0.740 177.007 176.300 -0.054 0.000 0.903 33 R CA 0.805 56.889 56.100 -0.027 0.000 1.755 33 R CB -1.145 29.140 30.300 -0.024 0.000 1.999 33 R HN 0.576 nan 8.270 nan 0.000 0.586 34 G N 4.278 113.011 108.800 -0.111 0.000 2.554 34 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.302 34 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.302 34 G C 0.279 174.937 174.900 -0.404 0.000 0.537 34 G CA 1.497 46.463 45.100 -0.223 0.000 1.710 34 G HN 1.281 nan 8.290 nan 0.000 0.372 35 H N -1.852 117.212 119.070 -0.010 0.000 3.971 35 H HA -0.269 4.287 4.556 -0.000 0.000 0.249 35 H C 0.296 175.620 175.328 -0.005 0.000 0.596 35 H CA 0.782 56.825 56.048 -0.009 0.000 0.746 35 H CB -0.535 29.222 29.762 -0.008 0.000 1.110 35 H HN 0.521 nan 8.280 nan 0.000 0.358 36 K N 0.037 120.570 120.400 0.221 0.000 2.190 36 K HA 0.054 4.374 4.320 -0.000 0.000 0.173 36 K C 1.395 178.033 176.600 0.063 0.000 2.581 36 K CA 0.666 57.037 56.287 0.140 0.000 1.287 36 K CB -0.779 31.779 32.500 0.097 0.000 2.848 36 K HN 1.068 nan 8.250 nan 0.000 0.385 37 G N 1.943 110.771 108.800 0.045 0.000 2.284 37 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.268 37 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.268 37 G C 0.437 175.345 174.900 0.014 0.000 0.980 37 G CA 2.296 47.410 45.100 0.024 0.000 0.631 37 G HN 0.543 nan 8.290 nan 0.000 0.548 38 Q N -3.731 116.078 119.800 0.015 0.000 1.594 38 Q HA 0.693 5.033 4.340 -0.000 0.000 0.145 38 Q C -0.010 175.995 176.000 0.009 0.000 0.421 38 Q CA -0.366 55.442 55.803 0.009 0.000 0.726 38 Q CB 0.786 29.527 28.738 0.005 0.000 0.772 38 Q HN 0.175 nan 8.270 nan 0.000 0.187 39 K N -0.660 119.746 120.400 0.009 0.000 3.040 39 K HA 0.179 4.499 4.320 -0.000 0.000 0.300 39 K C -0.858 175.747 176.600 0.009 0.000 1.092 39 K CA 0.347 56.639 56.287 0.009 0.000 0.831 39 K CB 1.177 33.680 32.500 0.005 0.000 1.469 39 K HN 0.445 nan 8.250 nan 0.000 0.365 40 S N 0.353 116.059 115.700 0.009 0.000 3.295 40 S HA -0.224 4.246 4.470 -0.000 0.000 0.353 40 S C -0.429 174.182 174.600 0.018 0.000 1.155 40 S CA 1.480 59.687 58.200 0.012 0.000 0.996 40 S CB -0.566 62.640 63.200 0.009 0.000 0.932 40 S HN 0.294 nan 8.310 nan 0.000 0.556 41 R N 0.313 120.826 120.500 0.021 0.000 2.545 41 R HA 0.427 4.767 4.340 -0.000 0.000 0.289 41 R C 0.328 176.645 176.300 0.028 0.000 1.327 41 R CA 0.445 56.563 56.100 0.030 0.000 1.040 41 R CB 0.830 31.152 30.300 0.037 0.000 1.176 41 R HN 0.422 nan 8.270 nan 0.000 0.518 42 S N -1.229 114.486 115.700 0.025 0.000 2.848 42 S HA 0.104 4.574 4.470 -0.000 0.000 0.163 42 S C 0.746 175.356 174.600 0.016 0.000 0.810 42 S CA 0.176 58.387 58.200 0.019 0.000 1.607 42 S CB 0.141 63.350 63.200 0.015 0.000 1.189 42 S HN 0.680 nan 8.310 nan 0.000 0.610 43 G N -0.367 108.444 108.800 0.018 0.000 2.870 43 G HA2 0.474 4.434 3.960 -0.000 0.000 0.216 43 G HA3 0.474 4.434 3.960 -0.000 0.000 0.216 43 G C 0.503 175.414 174.900 0.018 0.000 0.973 43 G CA 0.359 45.468 45.100 0.016 0.000 0.807 43 G HN 1.879 nan 8.290 nan 0.000 0.573 44 G N -0.751 108.063 108.800 0.022 0.000 2.368 44 G HA2 0.570 4.530 3.960 -0.000 0.000 0.303 44 G HA3 0.570 4.530 3.960 -0.000 0.000 0.303 44 G C -1.894 173.023 174.900 0.029 0.000 1.590 44 G CA -0.174 44.942 45.100 0.026 0.000 0.938 44 G HN 1.015 nan 8.290 nan 0.000 0.675 45 L N 0.418 121.663 121.223 0.036 0.000 2.540 45 L HA 0.539 4.879 4.340 -0.000 0.000 0.256 45 L C 1.164 178.070 176.870 0.059 0.000 1.001 45 L CA -0.983 53.881 54.840 0.040 0.000 0.843 45 L CB 2.246 44.327 42.059 0.037 0.000 1.436 45 L HN 0.795 nan 8.230 nan 0.000 0.410 46 K N 0.523 120.967 120.400 0.073 0.000 2.057 46 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 46 K C 0.040 176.750 176.600 0.183 0.000 1.050 46 K CA 2.416 58.782 56.287 0.132 0.000 0.935 46 K CB 0.276 32.847 32.500 0.119 0.000 0.715 46 K HN 0.694 nan 8.250 nan 0.000 0.439 47 D N -2.810 117.673 120.400 0.139 0.000 2.582 47 D HA 0.050 4.690 4.640 -0.000 0.000 0.126 47 D C -1.546 174.780 176.300 0.044 0.000 1.413 47 D CA -0.368 53.682 54.000 0.083 0.000 1.518 47 D CB 0.177 41.012 40.800 0.058 0.000 1.965 47 D HN -0.043 nan 8.370 nan 0.000 0.196 48 P HA 0.122 nan 4.420 nan 0.000 0.209 48 P C 0.419 177.726 177.300 0.013 0.000 1.201 48 P CA 0.709 63.840 63.100 0.053 0.000 0.911 48 P CB 0.418 32.140 31.700 0.037 0.000 0.758 49 R N -0.126 120.369 120.500 -0.009 0.000 3.649 49 R HA -0.291 4.049 4.340 -0.000 0.000 0.501 49 R C 2.250 178.530 176.300 -0.034 0.000 0.270 49 R CA 2.933 59.013 56.100 -0.034 0.000 1.034 49 R CB -1.765 28.494 30.300 -0.068 0.000 0.713 49 R HN 0.399 nan 8.270 nan 0.000 0.438 50 R N 0.709 121.145 120.500 -0.106 0.000 2.200 50 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 50 R C 0.290 176.639 176.300 0.082 0.000 1.033 50 R CA 0.674 56.712 56.100 -0.103 0.000 1.000 50 R CB 0.154 30.293 30.300 -0.269 0.000 0.906 50 R HN 0.062 nan 8.270 nan 0.000 0.462 51 F N 1.967 121.917 119.950 0.000 0.000 2.422 51 F HA 0.465 4.992 4.527 -0.000 0.000 0.333 51 F C 0.105 175.905 175.800 -0.001 0.000 1.095 51 F CA -0.823 57.177 58.000 -0.000 0.000 1.038 51 F CB 1.274 40.274 39.000 0.000 0.000 1.156 51 F HN 0.040 nan 8.300 nan 0.000 0.483 52 E N 0.015 120.327 120.200 0.185 0.000 6.029 52 E HA 0.282 4.632 4.350 -0.000 0.000 0.553 52 E C 0.389 177.001 176.600 0.020 0.000 1.338 52 E CA 0.472 56.903 56.400 0.053 0.000 3.048 52 E CB -0.865 28.877 29.700 0.070 0.000 0.782 52 E HN 0.723 nan 8.360 nan 0.000 0.262 53 G N -0.376 108.420 108.800 -0.007 0.000 2.420 53 G HA2 0.030 3.990 3.960 -0.000 0.000 0.221 53 G HA3 0.030 3.990 3.960 -0.000 0.000 0.221 53 G C 1.005 175.880 174.900 -0.042 0.000 1.117 53 G CA 1.088 46.178 45.100 -0.016 0.000 0.657 53 G HN 1.940 nan 8.290 nan 0.000 0.512 54 G N 0.071 108.834 108.800 -0.062 0.000 2.341 54 G HA2 0.046 4.006 3.960 -0.000 0.000 0.278 54 G HA3 0.046 4.006 3.960 -0.000 0.000 0.278 54 G C 0.690 175.559 174.900 -0.052 0.000 1.111 54 G CA 1.500 46.543 45.100 -0.094 0.000 0.982 54 G HN 1.734 nan 8.290 nan 0.000 0.502 55 R N -1.793 118.691 120.500 -0.027 0.000 2.125 55 R HA 0.634 4.974 4.340 -0.000 0.000 0.195 55 R C 1.031 177.330 176.300 -0.002 0.000 1.138 55 R CA 0.795 56.888 56.100 -0.012 0.000 1.123 55 R CB 0.500 30.798 30.300 -0.003 0.000 1.049 55 R HN 0.520 nan 8.270 nan 0.000 0.503 56 S N -0.283 115.425 115.700 0.014 0.000 4.380 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.063 56 S C -0.292 174.333 174.600 0.041 0.000 0.860 56 S CA 0.232 58.447 58.200 0.024 0.000 0.858 56 S CB -0.021 63.188 63.200 0.015 0.000 0.720 56 S HN 0.551 nan 8.310 nan 0.000 0.769 57 T N 1.100 115.693 114.554 0.065 0.000 12.652 57 T HA -0.363 3.987 4.350 -0.000 0.000 0.418 57 T C 0.654 175.385 174.700 0.051 0.000 1.442 57 T CA 2.375 64.525 62.100 0.084 0.000 2.373 57 T CB -1.271 67.659 68.868 0.105 0.000 2.832 57 T HN 1.205 nan 8.240 nan 0.000 0.758 58 T N 0.050 114.628 114.554 0.040 0.000 4.675 58 T HA 0.047 4.397 4.350 -0.000 0.000 0.325 58 T C -0.039 174.678 174.700 0.030 0.000 0.903 58 T CA 0.537 62.653 62.100 0.028 0.000 2.149 58 T CB -1.475 67.407 68.868 0.023 0.000 1.883 58 T HN 0.731 nan 8.240 nan 0.000 1.040 59 L N -0.213 121.031 121.223 0.034 0.000 3.298 59 L HA 0.519 4.859 4.340 -0.000 0.000 0.296 59 L C 1.748 178.634 176.870 0.026 0.000 1.237 59 L CA -0.082 54.778 54.840 0.033 0.000 1.038 59 L CB 0.039 42.129 42.059 0.051 0.000 1.423 59 L HN 0.380 nan 8.230 nan 0.000 0.605 60 M N 0.236 119.850 119.600 0.023 0.000 2.156 60 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 60 M C 0.453 176.761 176.300 0.013 0.000 1.067 60 M CA 0.727 56.038 55.300 0.017 0.000 1.131 60 M CB -0.185 32.424 32.600 0.015 0.000 1.368 60 M HN 0.269 nan 8.290 nan 0.000 0.416 61 R N 2.785 123.293 120.500 0.013 0.000 2.585 61 R HA 0.134 4.474 4.340 -0.000 0.000 0.275 61 R C -0.349 175.956 176.300 0.009 0.000 1.018 61 R CA 0.211 56.317 56.100 0.010 0.000 1.072 61 R CB -0.849 29.456 30.300 0.008 0.000 0.953 61 R HN 0.185 nan 8.270 nan 0.000 0.419 62 L N 1.056 122.283 121.223 0.008 0.000 2.395 62 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 62 L C -1.669 175.205 176.870 0.006 0.000 1.133 62 L CA -2.113 52.731 54.840 0.007 0.000 0.812 62 L CB -0.292 41.771 42.059 0.006 0.000 1.125 62 L HN 0.580 nan 8.230 nan 0.000 0.452 63 P HA 0.357 nan 4.420 nan 0.000 0.284 63 P C -0.299 177.004 177.300 0.005 0.000 1.253 63 P CA -0.492 62.611 63.100 0.005 0.000 0.800 63 P CB 2.411 34.115 31.700 0.005 0.000 0.961 64 K N 1.727 122.130 120.400 0.004 0.000 2.511 64 K HA 0.088 4.408 4.320 -0.000 0.000 0.209 64 K C 1.406 178.008 176.600 0.004 0.000 1.301 64 K CA -0.229 56.060 56.287 0.004 0.000 0.967 64 K CB 0.441 32.943 32.500 0.004 0.000 1.109 64 K HN 0.103 nan 8.250 nan 0.000 0.561 65 R N 1.819 122.321 120.500 0.004 0.000 2.484 65 R HA -0.052 4.288 4.340 -0.000 0.000 0.217 65 R C 0.421 176.723 176.300 0.004 0.000 1.166 65 R CA 0.659 56.761 56.100 0.003 0.000 1.126 65 R CB -1.046 29.256 30.300 0.003 0.000 0.801 65 R HN 0.293 nan 8.270 nan 0.000 0.491 66 G N 0.540 109.342 108.800 0.004 0.000 2.497 66 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.228 66 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.228 66 G C -0.032 174.870 174.900 0.005 0.000 1.190 66 G CA 0.419 45.522 45.100 0.004 0.000 0.857 66 G HN 0.619 nan 8.290 nan 0.000 0.526 67 M N 0.438 120.040 119.600 0.005 0.000 3.865 67 M HA -0.185 4.295 4.480 -0.000 0.000 0.160 67 M C 0.565 176.868 176.300 0.005 0.000 1.498 67 M CA 1.513 56.817 55.300 0.005 0.000 1.040 67 M CB -0.896 31.708 32.600 0.006 0.000 1.331 67 M HN 0.976 nan 8.290 nan 0.000 0.362 68 Q N 2.975 122.777 119.800 0.004 0.000 2.074 68 Q HA 0.594 4.934 4.340 -0.000 0.000 0.265 68 Q C 0.325 176.327 176.000 0.003 0.000 0.855 68 Q CA -0.334 55.470 55.803 0.003 0.000 1.083 68 Q CB 0.975 29.715 28.738 0.003 0.000 1.260 68 Q HN 1.630 nan 8.270 nan 0.000 0.427 69 G N 0.936 109.738 108.800 0.003 0.000 3.367 69 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 69 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 69 G C -1.402 173.499 174.900 0.002 0.000 1.146 69 G CA -0.665 44.436 45.100 0.002 0.000 0.913 69 G HN 0.280 nan 8.290 nan 0.000 0.554 70 Q N 0.421 120.222 119.800 0.002 0.000 2.333 70 Q HA 0.750 5.090 4.340 -0.000 0.000 0.266 70 Q C 1.394 177.394 176.000 0.001 0.000 1.053 70 Q CA -0.064 55.740 55.803 0.002 0.000 0.890 70 Q CB 2.002 30.742 28.738 0.002 0.000 1.337 70 Q HN 1.091 nan 8.270 nan 0.000 0.474 71 V N 1.576 121.491 119.914 0.001 0.000 2.287 71 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 71 V C -1.016 175.078 176.094 -0.001 0.000 1.053 71 V CA 1.965 64.265 62.300 -0.000 0.000 1.027 71 V CB -0.833 30.990 31.823 0.000 0.000 0.646 71 V HN 0.926 nan 8.190 nan 0.000 0.447 72 P HA 0.288 nan 4.420 nan 0.000 0.249 72 P C 0.739 178.037 177.300 -0.004 0.000 1.229 72 P CA 1.279 64.377 63.100 -0.003 0.000 0.788 72 P CB -0.181 31.517 31.700 -0.003 0.000 1.072 73 G N 1.189 109.987 108.800 -0.002 0.000 2.512 73 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 73 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 73 G C -0.571 174.328 174.900 -0.003 0.000 1.246 73 G CA -0.209 44.890 45.100 -0.003 0.000 0.919 73 G HN 0.420 nan 8.290 nan 0.000 0.577 74 E N 1.094 121.292 120.200 -0.004 0.000 3.311 74 E HA 0.085 4.435 4.350 -0.000 0.000 0.264 74 E C 1.078 177.676 176.600 -0.004 0.000 0.875 74 E CA 0.833 57.230 56.400 -0.005 0.000 0.969 74 E CB -0.110 29.584 29.700 -0.009 0.000 0.910 74 E HN 0.917 nan 8.360 nan 0.000 0.548 75 I N 2.354 122.924 120.570 -0.000 0.000 2.304 75 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 75 I C 0.130 176.248 176.117 0.002 0.000 1.018 75 I CA -0.796 60.505 61.300 0.002 0.000 1.260 75 I CB 0.942 38.946 38.000 0.007 0.000 1.390 75 I HN 0.422 nan 8.210 nan 0.000 0.475 76 K N 8.282 128.679 120.400 -0.004 0.000 2.402 76 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 76 K C -0.161 176.445 176.600 0.011 0.000 1.054 76 K CA -0.145 56.138 56.287 -0.007 0.000 1.001 76 K CB 0.572 33.059 32.500 -0.023 0.000 0.946 76 K HN 0.864 nan 8.250 nan 0.000 0.473 77 R N 3.830 124.344 120.500 0.024 0.000 2.854 77 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 77 R C -2.632 173.712 176.300 0.072 0.000 0.994 77 R CA -2.093 54.035 56.100 0.046 0.000 0.945 77 R CB 0.630 30.959 30.300 0.048 0.000 1.194 77 R HN 0.383 nan 8.270 nan 0.000 0.476 78 P HA 0.155 nan 4.420 nan 0.000 0.271 78 P C -1.206 176.066 177.300 -0.048 0.000 1.216 78 P CA -0.427 62.722 63.100 0.083 0.000 0.776 78 P CB 0.725 32.360 31.700 -0.109 0.000 0.881 79 R N 1.403 121.866 120.500 -0.062 0.000 2.599 79 R HA 0.633 4.973 4.340 -0.000 0.000 0.295 79 R C -1.050 175.061 176.300 -0.314 0.000 0.963 79 R CA -0.876 55.179 56.100 -0.076 0.000 0.883 79 R CB 0.996 31.327 30.300 0.053 0.000 1.171 79 R HN 0.301 nan 8.270 nan 0.000 0.450 80 Y N 0.863 121.133 120.300 -0.051 0.000 2.352 80 Y HA 0.270 4.820 4.550 -0.000 0.000 0.339 80 Y C 0.009 175.886 175.900 -0.037 0.000 0.992 80 Y CA -0.680 57.371 58.100 -0.081 0.000 1.100 80 Y CB 2.369 40.779 38.460 -0.083 0.000 1.192 80 Y HN 0.565 nan 8.280 nan 0.000 0.458 81 Q N 2.457 122.313 119.800 0.093 0.000 2.333 81 Q HA 0.557 4.897 4.340 -0.000 0.000 0.265 81 Q C -0.210 175.823 176.000 0.055 0.000 0.989 81 Q CA -0.847 54.995 55.803 0.065 0.000 0.842 81 Q CB 1.357 30.119 28.738 0.042 0.000 1.262 81 Q HN 0.954 nan 8.270 nan 0.000 0.451 82 G N 1.707 110.530 108.800 0.040 0.000 2.483 82 G HA2 0.381 4.341 3.960 -0.000 0.000 0.248 82 G HA3 0.381 4.341 3.960 -0.000 0.000 0.248 82 G C -1.071 173.834 174.900 0.008 0.000 1.248 82 G CA -0.322 44.787 45.100 0.014 0.000 0.838 82 G HN 0.542 nan 8.290 nan 0.000 0.566 83 V N 3.275 123.185 119.914 -0.007 0.000 2.569 83 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 83 V C -0.048 176.039 176.094 -0.012 0.000 1.044 83 V CA -1.235 61.063 62.300 -0.003 0.000 0.874 83 V CB 1.121 32.947 31.823 0.005 0.000 1.002 83 V HN 0.847 nan 8.190 nan 0.000 0.424 84 N N 4.722 123.417 118.700 -0.008 0.000 2.416 84 N HA 0.163 4.903 4.740 -0.000 0.000 0.246 84 N C 1.196 176.694 175.510 -0.020 0.000 1.260 84 N CA 0.289 53.333 53.050 -0.010 0.000 0.897 84 N CB 1.153 39.635 38.487 -0.009 0.000 1.110 84 N HN 0.808 nan 8.380 nan 0.000 0.439 85 L N 0.725 121.940 121.223 -0.014 0.000 2.552 85 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 85 L C 2.148 178.987 176.870 -0.051 0.000 1.146 85 L CA 0.576 55.400 54.840 -0.026 0.000 0.858 85 L CB -0.519 41.541 42.059 0.002 0.000 0.969 85 L HN 0.566 nan 8.230 nan 0.000 0.451 86 K N 0.469 120.845 120.400 -0.039 0.000 2.057 86 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 86 K C 1.255 177.816 176.600 -0.065 0.000 1.050 86 K CA 1.566 57.826 56.287 -0.045 0.000 0.935 86 K CB -0.273 32.211 32.500 -0.027 0.000 0.715 86 K HN 0.155 nan 8.250 nan 0.000 0.439 87 D N 1.229 121.595 120.400 -0.057 0.000 2.117 87 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 87 D C 1.994 178.204 176.300 -0.150 0.000 0.987 87 D CA 0.859 54.821 54.000 -0.064 0.000 0.829 87 D CB -0.231 40.553 40.800 -0.026 0.000 0.961 87 D HN 0.123 nan 8.370 nan 0.000 0.460 88 L N 1.274 122.396 121.223 -0.168 0.000 2.127 88 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 88 L C 1.830 178.409 176.870 -0.484 0.000 1.089 88 L CA 1.090 55.746 54.840 -0.306 0.000 0.757 88 L CB -0.850 41.111 42.059 -0.162 0.000 0.899 88 L HN -0.076 nan 8.230 nan 0.000 0.434 89 A N -1.113 121.539 122.820 -0.281 0.000 2.215 89 A HA -0.111 4.209 4.320 -0.000 0.000 0.208 89 A C 2.194 179.626 177.584 -0.253 0.000 1.296 89 A CA 0.442 52.342 52.037 -0.228 0.000 0.918 89 A CB -0.963 17.966 19.000 -0.119 0.000 0.806 89 A HN 0.440 nan 8.150 nan 0.000 0.490 90 R N -0.413 119.814 120.500 -0.454 0.000 2.300 90 R HA 0.236 4.576 4.340 -0.000 0.000 0.199 90 R C -0.879 175.365 176.300 -0.094 0.000 0.920 90 R CA 0.491 56.434 56.100 -0.262 0.000 1.046 90 R CB 0.109 30.305 30.300 -0.174 0.000 0.984 90 R HN 0.621 nan 8.270 nan 0.000 0.493 91 F N -1.962 117.995 119.950 0.011 0.000 2.660 91 F HA 0.374 4.901 4.527 -0.000 0.000 0.320 91 F C -1.073 174.734 175.800 0.012 0.000 1.099 91 F CA -1.360 56.646 58.000 0.010 0.000 1.061 91 F CB 0.651 39.657 39.000 0.010 0.000 1.300 91 F HN -0.291 nan 8.300 nan 0.000 0.479 92 E N 1.509 121.838 120.200 0.215 0.000 2.345 92 E HA 0.720 5.070 4.350 -0.000 0.000 0.259 92 E C 0.566 177.267 176.600 0.168 0.000 1.117 92 E CA 0.639 57.126 56.400 0.145 0.000 0.913 92 E CB 1.476 31.223 29.700 0.078 0.000 1.057 92 E HN 1.172 nan 8.360 nan 0.000 0.432 93 G N 1.839 110.711 108.800 0.120 0.000 2.348 93 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.199 93 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.199 93 G C -1.009 173.951 174.900 0.100 0.000 1.235 93 G CA -0.225 44.933 45.100 0.097 0.000 1.264 93 G HN 0.561 nan 8.290 nan 0.000 0.543 94 E N 0.386 120.644 120.200 0.096 0.000 2.186 94 E HA 0.499 4.849 4.350 -0.000 0.000 0.255 94 E C -0.004 176.668 176.600 0.120 0.000 0.881 94 E CA -0.607 55.847 56.400 0.090 0.000 0.752 94 E CB 1.472 31.204 29.700 0.053 0.000 1.176 94 E HN 1.114 nan 8.360 nan 0.000 0.421 95 V N 2.349 122.367 119.914 0.173 0.000 2.607 95 V HA 0.770 4.890 4.120 -0.000 0.000 0.289 95 V C -0.270 175.902 176.094 0.130 0.000 1.053 95 V CA 0.183 62.620 62.300 0.229 0.000 0.996 95 V CB 1.210 33.241 31.823 0.347 0.000 0.995 95 V HN 0.698 nan 8.190 nan 0.000 0.476 96 T N 2.442 117.058 114.554 0.104 0.000 2.853 96 T HA 0.656 5.006 4.350 -0.000 0.000 0.311 96 T C -3.261 171.467 174.700 0.047 0.000 1.307 96 T CA -1.853 60.278 62.100 0.050 0.000 1.019 96 T CB 1.629 70.514 68.868 0.028 0.000 1.264 96 T HN 0.582 nan 8.240 nan 0.000 0.497 97 P HA 0.280 nan 4.420 nan 0.000 0.267 97 P C 0.647 177.976 177.300 0.048 0.000 1.200 97 P CA 0.798 63.933 63.100 0.058 0.000 0.772 97 P CB 0.479 32.237 31.700 0.096 0.000 0.855 98 E N 1.662 121.891 120.200 0.047 0.000 3.907 98 E HA -0.273 4.077 4.350 -0.000 0.000 0.175 98 E C 0.909 177.512 176.600 0.006 0.000 1.090 98 E CA 1.425 57.842 56.400 0.028 0.000 2.543 98 E CB -2.156 27.559 29.700 0.025 0.000 1.668 98 E HN 0.190 nan 8.360 nan 0.000 0.516 99 L N 0.401 121.620 121.223 -0.005 0.000 2.081 99 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 99 L C 2.255 179.101 176.870 -0.040 0.000 1.080 99 L CA 2.313 57.124 54.840 -0.050 0.000 0.754 99 L CB -0.530 41.493 42.059 -0.059 0.000 0.893 99 L HN 0.519 nan 8.230 nan 0.000 0.433 100 L N -1.279 119.963 121.223 0.031 0.000 1.982 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 100 L C 2.646 179.546 176.870 0.051 0.000 1.078 100 L CA 1.990 56.878 54.840 0.080 0.000 0.749 100 L CB -1.339 40.780 42.059 0.099 0.000 0.894 100 L HN 0.267 nan 8.230 nan 0.000 0.436 101 V N 0.196 120.135 119.914 0.042 0.000 2.363 101 V HA -0.306 3.814 4.120 -0.000 0.000 0.254 101 V C 2.268 178.372 176.094 0.017 0.000 1.074 101 V CA 1.668 63.987 62.300 0.032 0.000 1.069 101 V CB -0.589 31.252 31.823 0.031 0.000 0.659 101 V HN 0.472 nan 8.190 nan 0.000 0.455 102 R N 0.532 121.032 120.500 0.001 0.000 2.845 102 R HA 0.348 4.688 4.340 -0.000 0.000 0.220 102 R C 0.273 176.561 176.300 -0.020 0.000 1.528 102 R CA 0.740 56.831 56.100 -0.016 0.000 1.374 102 R CB -0.851 29.428 30.300 -0.036 0.000 1.104 102 R HN 0.823 nan 8.270 nan 0.000 0.510 103 A N -2.462 120.361 122.820 0.005 0.000 5.608 103 A HA 0.318 4.638 4.320 -0.000 0.000 0.181 103 A C 0.915 178.525 177.584 0.043 0.000 0.917 103 A CA -0.181 51.868 52.037 0.020 0.000 0.823 103 A CB -0.903 18.108 19.000 0.017 0.000 2.109 103 A HN 0.229 nan 8.150 nan 0.000 1.042 104 G N -0.084 108.758 108.800 0.069 0.000 3.248 104 G HA2 0.005 3.965 3.960 -0.000 0.000 0.228 104 G HA3 0.005 3.965 3.960 -0.000 0.000 0.228 104 G C 0.433 175.365 174.900 0.054 0.000 1.100 104 G CA 2.014 47.155 45.100 0.069 0.000 0.750 104 G HN 1.069 nan 8.290 nan 0.000 1.046 105 L N -0.664 120.596 121.223 0.062 0.000 2.344 105 L HA 0.749 5.089 4.340 -0.000 0.000 0.272 105 L C 0.745 177.643 176.870 0.047 0.000 1.035 105 L CA -0.132 54.736 54.840 0.047 0.000 0.807 105 L CB 1.698 43.782 42.059 0.042 0.000 1.237 105 L HN 0.424 nan 8.230 nan 0.000 0.442 106 L N 0.375 121.620 121.223 0.038 0.000 1.941 106 L HA -0.157 4.183 4.340 -0.000 0.000 0.501 106 L C -0.300 176.590 176.870 0.033 0.000 0.750 106 L CA 1.433 56.297 54.840 0.039 0.000 3.252 106 L CB -0.849 41.238 42.059 0.048 0.000 0.679 106 L HN 0.871 nan 8.230 nan 0.000 0.779 107 K N 1.558 121.975 120.400 0.030 0.000 4.771 107 K HA -0.308 4.012 4.320 -0.000 0.000 0.393 107 K C 0.541 177.152 176.600 0.019 0.000 0.791 107 K CA 1.199 57.499 56.287 0.021 0.000 0.923 107 K CB -0.736 31.772 32.500 0.013 0.000 1.987 107 K HN 0.507 nan 8.250 nan 0.000 0.311 108 K N 0.803 121.217 120.400 0.022 0.000 3.507 108 K HA -0.259 4.061 4.320 -0.000 0.000 0.306 108 K C 1.488 178.102 176.600 0.025 0.000 1.228 108 K CA 1.964 58.259 56.287 0.013 0.000 1.016 108 K CB -1.825 30.664 32.500 -0.017 0.000 1.305 108 K HN 0.910 nan 8.250 nan 0.000 0.417 109 G N -0.481 108.341 108.800 0.036 0.000 2.601 109 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 109 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 109 G C 0.342 175.305 174.900 0.105 0.000 1.132 109 G CA 1.020 46.148 45.100 0.046 0.000 0.761 109 G HN 0.360 nan 8.290 nan 0.000 0.550 110 Y N -1.444 118.798 120.300 -0.095 0.000 2.929 110 Y HA -0.239 4.311 4.550 -0.000 0.000 0.463 110 Y C 0.599 176.365 175.900 -0.223 0.000 1.222 110 Y CA -0.206 57.791 58.100 -0.172 0.000 2.402 110 Y CB -0.955 37.372 38.460 -0.222 0.000 1.298 110 Y HN 0.295 nan 8.280 nan 0.000 0.636 111 R N 1.563 121.576 120.500 -0.811 0.000 2.504 111 R HA 0.100 4.440 4.340 -0.000 0.000 0.302 111 R C 0.264 176.431 176.300 -0.222 0.000 0.893 111 R CA 0.675 56.184 56.100 -0.984 0.000 1.138 111 R CB -0.434 28.852 30.300 -1.690 0.000 0.880 111 R HN 0.464 nan 8.270 nan 0.000 0.415 112 L N 2.977 124.290 121.223 0.150 0.000 2.436 112 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 112 L C -0.209 176.730 176.870 0.116 0.000 1.168 112 L CA -0.001 54.920 54.840 0.135 0.000 0.815 112 L CB 0.959 43.087 42.059 0.114 0.000 1.109 112 L HN 0.683 nan 8.230 nan 0.000 0.462 113 K N 5.023 125.424 120.400 0.001 0.000 2.589 113 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 113 K C -1.197 175.306 176.600 -0.161 0.000 0.974 113 K CA -0.631 55.588 56.287 -0.114 0.000 0.835 113 K CB 1.767 34.250 32.500 -0.029 0.000 1.272 113 K HN 0.619 nan 8.250 nan 0.000 0.444 114 I N 3.604 123.986 120.570 -0.313 0.000 2.566 114 I HA 0.701 4.871 4.170 -0.000 0.000 0.303 114 I C -1.611 174.472 176.117 -0.056 0.000 0.983 114 I CA -0.728 60.475 61.300 -0.161 0.000 1.235 114 I CB 0.977 38.892 38.000 -0.142 0.000 1.386 114 I HN 0.587 nan 8.210 nan 0.000 0.494 115 L N 4.283 125.504 121.223 -0.003 0.000 2.612 115 L HA 0.933 5.273 4.340 -0.000 0.000 0.256 115 L C 0.105 176.987 176.870 0.020 0.000 0.949 115 L CA 0.059 54.911 54.840 0.020 0.000 0.867 115 L CB 0.494 42.553 42.059 0.001 0.000 1.417 115 L HN 1.186 nan 8.230 nan 0.000 0.414 116 G N 0.458 109.273 108.800 0.025 0.000 2.611 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.301 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.301 116 G C -0.063 174.842 174.900 0.008 0.000 1.233 116 G CA 0.465 45.574 45.100 0.014 0.000 0.993 116 G HN 1.084 nan 8.290 nan 0.000 0.553 117 E N 2.133 122.335 120.200 0.003 0.000 2.760 117 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 117 E C 0.843 177.440 176.600 -0.005 0.000 0.935 117 E CA 1.939 58.338 56.400 -0.001 0.000 0.960 117 E CB -0.243 29.455 29.700 -0.003 0.000 0.931 117 E HN 2.213 nan 8.360 nan 0.000 0.483 118 G N 2.348 111.143 108.800 -0.008 0.000 2.497 118 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 118 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 118 G C -1.096 173.797 174.900 -0.011 0.000 1.288 118 G CA -0.874 44.218 45.100 -0.013 0.000 0.899 118 G HN 0.372 nan 8.290 nan 0.000 0.608 119 E N 0.300 120.490 120.200 -0.016 0.000 2.113 119 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 119 E C 0.821 177.410 176.600 -0.018 0.000 0.924 119 E CA 0.131 56.523 56.400 -0.014 0.000 0.764 119 E CB 1.465 31.156 29.700 -0.014 0.000 1.104 119 E HN 1.190 nan 8.360 nan 0.000 0.406 120 A N 3.709 126.523 122.820 -0.010 0.000 2.540 120 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 120 A C 0.403 177.977 177.584 -0.016 0.000 1.061 120 A CA 0.117 52.149 52.037 -0.008 0.000 0.758 120 A CB 0.157 19.160 19.000 0.005 0.000 0.991 120 A HN 0.295 nan 8.150 nan 0.000 0.502 121 K N 2.279 122.664 120.400 -0.025 0.000 2.144 121 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 121 K C -2.383 174.211 176.600 -0.009 0.000 1.005 121 K CA -2.040 54.232 56.287 -0.024 0.000 0.932 121 K CB 0.715 33.190 32.500 -0.042 0.000 1.021 121 K HN 0.429 nan 8.250 nan 0.000 0.462 122 P HA 0.078 nan 4.420 nan 0.000 0.264 122 P C -1.149 176.157 177.300 0.009 0.000 1.537 122 P CA -0.012 63.087 63.100 -0.000 0.000 1.189 122 P CB -0.429 31.270 31.700 -0.001 0.000 1.687 123 L N -0.973 120.260 121.223 0.016 0.000 2.775 123 L HA 0.585 4.925 4.340 -0.000 0.000 0.263 123 L C -1.131 175.764 176.870 0.042 0.000 1.017 123 L CA -1.276 53.583 54.840 0.031 0.000 0.891 123 L CB 1.940 44.026 42.059 0.045 0.000 1.482 123 L HN -0.243 nan 8.230 nan 0.000 0.410 124 K N 1.405 121.835 120.400 0.050 0.000 2.276 124 K HA 0.513 4.833 4.320 -0.000 0.000 0.285 124 K C -1.051 175.603 176.600 0.091 0.000 1.062 124 K CA -0.482 55.840 56.287 0.058 0.000 0.918 124 K CB 1.923 34.448 32.500 0.042 0.000 1.055 124 K HN 0.533 nan 8.250 nan 0.000 0.477 125 V N 5.151 125.142 119.914 0.128 0.000 2.350 125 V HA 0.233 4.353 4.120 -0.000 0.000 0.285 125 V C -0.497 175.727 176.094 0.217 0.000 1.014 125 V CA -0.727 61.672 62.300 0.164 0.000 0.831 125 V CB 1.403 33.340 31.823 0.190 0.000 1.000 125 V HN 0.403 nan 8.190 nan 0.000 0.433 126 V N 7.227 127.213 119.914 0.120 0.000 2.555 126 V HA 0.771 4.891 4.120 -0.000 0.000 0.286 126 V C 0.807 176.890 176.094 -0.019 0.000 1.044 126 V CA 0.746 63.092 62.300 0.076 0.000 1.026 126 V CB 0.452 32.279 31.823 0.007 0.000 0.981 126 V HN 1.213 nan 8.190 nan 0.000 0.480 127 A N 3.039 125.814 122.820 -0.075 0.000 2.507 127 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 127 A C 0.299 177.707 177.584 -0.293 0.000 1.281 127 A CA -0.451 51.407 52.037 -0.298 0.000 0.744 127 A CB 1.174 19.672 19.000 -0.837 0.000 1.332 127 A HN 0.816 nan 8.150 nan 0.000 0.454 128 H N -0.773 118.241 119.070 -0.094 0.000 2.740 128 H HA 0.552 5.108 4.556 -0.000 0.000 0.265 128 H C 0.219 175.580 175.328 0.055 0.000 0.978 128 H CA 1.128 57.196 56.048 0.033 0.000 1.198 128 H CB 1.039 30.847 29.762 0.077 0.000 1.467 128 H HN 0.908 nan 8.280 nan 0.000 0.511 129 A N 0.456 123.270 122.820 -0.009 0.000 2.583 129 A HA 0.503 4.823 4.320 -0.000 0.000 0.298 129 A C -1.767 175.674 177.584 -0.239 0.000 1.055 129 A CA -0.613 51.394 52.037 -0.051 0.000 0.714 129 A CB 0.620 19.506 19.000 -0.190 0.000 1.277 129 A HN 0.042 nan 8.150 nan 0.000 0.406 130 F N 0.687 120.620 119.950 -0.029 0.000 2.654 130 F HA 0.745 5.272 4.527 -0.000 0.000 0.334 130 F C 0.994 176.770 175.800 -0.040 0.000 1.078 130 F CA -0.352 57.633 58.000 -0.025 0.000 0.986 130 F CB 2.337 41.327 39.000 -0.018 0.000 1.362 130 F HN 0.669 nan 8.300 nan 0.000 0.498 131 S N -0.492 115.315 115.700 0.178 0.000 2.593 131 S HA 0.325 4.795 4.470 -0.000 0.000 0.297 131 S C 0.691 175.330 174.600 0.064 0.000 1.112 131 S CA -0.923 57.323 58.200 0.077 0.000 1.043 131 S CB 1.884 65.107 63.200 0.038 0.000 1.054 131 S HN 0.773 nan 8.310 nan 0.000 0.516 132 K N 0.800 121.218 120.400 0.029 0.000 2.144 132 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 132 K C 2.104 178.712 176.600 0.013 0.000 1.047 132 K CA 1.932 58.227 56.287 0.013 0.000 0.927 132 K CB -0.403 32.099 32.500 0.003 0.000 0.716 132 K HN 0.630 nan 8.250 nan 0.000 0.454 133 S N -0.609 115.104 115.700 0.021 0.000 2.341 133 S HA 0.002 4.472 4.470 -0.000 0.000 0.216 133 S C 2.011 176.630 174.600 0.031 0.000 1.034 133 S CA 0.863 59.074 58.200 0.018 0.000 0.964 133 S CB -0.310 62.899 63.200 0.015 0.000 0.882 133 S HN 0.443 nan 8.310 nan 0.000 0.469 134 A N 2.671 125.528 122.820 0.060 0.000 1.917 134 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 134 A C 2.266 179.906 177.584 0.094 0.000 1.182 134 A CA 1.670 53.767 52.037 0.099 0.000 0.633 134 A CB -1.122 17.975 19.000 0.162 0.000 0.819 134 A HN 0.560 nan 8.150 nan 0.000 0.448 135 L N -0.116 121.147 121.223 0.067 0.000 1.943 135 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 135 L C 2.498 179.330 176.870 -0.062 0.000 1.074 135 L CA 2.540 57.341 54.840 -0.065 0.000 0.759 135 L CB -1.311 40.695 42.059 -0.090 0.000 0.888 135 L HN 0.449 nan 8.230 nan 0.000 0.433 136 E N 0.080 120.258 120.200 -0.036 0.000 2.169 136 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 136 E C 2.019 178.604 176.600 -0.025 0.000 1.016 136 E CA 1.075 57.456 56.400 -0.032 0.000 0.817 136 E CB -0.247 29.442 29.700 -0.019 0.000 0.736 136 E HN 0.491 nan 8.360 nan 0.000 0.462 137 K N 0.326 120.720 120.400 -0.010 0.000 1.991 137 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 137 K C 1.966 178.559 176.600 -0.012 0.000 1.049 137 K CA 1.194 57.478 56.287 -0.004 0.000 0.932 137 K CB -0.360 32.146 32.500 0.011 0.000 0.717 137 K HN 0.198 nan 8.250 nan 0.000 0.441 138 L N -0.183 121.030 121.223 -0.016 0.000 2.741 138 L HA 0.284 4.624 4.340 -0.000 0.000 0.237 138 L C 1.619 178.458 176.870 -0.053 0.000 1.178 138 L CA 0.459 55.284 54.840 -0.025 0.000 0.973 138 L CB -0.378 41.677 42.059 -0.007 0.000 1.255 138 L HN -0.024 nan 8.230 nan 0.000 0.498 139 K N 1.895 122.258 120.400 -0.062 0.000 2.103 139 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 139 K C 1.482 178.054 176.600 -0.047 0.000 1.048 139 K CA 1.393 57.638 56.287 -0.069 0.000 0.930 139 K CB -0.066 32.396 32.500 -0.063 0.000 0.716 139 K HN 0.459 nan 8.250 nan 0.000 0.444 140 A N 0.741 123.540 122.820 -0.035 0.000 2.305 140 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 140 A C -0.007 177.563 177.584 -0.022 0.000 1.392 140 A CA 0.547 52.569 52.037 -0.025 0.000 1.205 140 A CB -0.935 18.054 19.000 -0.019 0.000 0.881 140 A HN 0.583 nan 8.150 nan 0.000 0.558 141 A N -2.361 120.443 122.820 -0.027 0.000 3.093 141 A HA 0.424 4.744 4.320 -0.000 0.000 0.225 141 A C 0.532 178.105 177.584 -0.019 0.000 1.402 141 A CA 0.258 52.282 52.037 -0.021 0.000 1.906 141 A CB -1.021 17.971 19.000 -0.014 0.000 0.600 141 A HN 2.031 nan 8.150 nan 0.000 0.866 142 G N -0.265 108.519 108.800 -0.027 0.000 3.507 142 G HA2 0.916 4.876 3.960 -0.000 0.000 0.162 142 G HA3 0.916 4.876 3.960 -0.000 0.000 0.162 142 G C 0.538 175.423 174.900 -0.026 0.000 1.230 142 G CA 0.814 45.902 45.100 -0.019 0.000 1.412 142 G HN 2.286 nan 8.290 nan 0.000 0.723 143 G N -0.591 108.178 108.800 -0.052 0.000 2.755 143 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 143 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 143 G C -1.357 173.439 174.900 -0.173 0.000 1.441 143 G CA -0.233 44.832 45.100 -0.059 0.000 0.964 143 G HN 0.262 nan 8.290 nan 0.000 0.540 144 E N 0.626 120.726 120.200 -0.167 0.000 2.585 144 E HA 0.277 4.627 4.350 -0.000 0.000 0.206 144 E C -2.062 174.478 176.600 -0.099 0.000 1.007 144 E CA -1.191 55.047 56.400 -0.271 0.000 1.028 144 E CB 0.536 30.112 29.700 -0.206 0.000 1.087 144 E HN 0.385 nan 8.360 nan 0.000 0.455 145 P HA 0.072 nan 4.420 nan 0.000 0.272 145 P C -0.188 177.217 177.300 0.175 0.000 1.223 145 P CA -0.154 62.991 63.100 0.076 0.000 0.784 145 P CB 1.475 33.223 31.700 0.080 0.000 0.923 146 V N 1.622 121.599 119.914 0.105 0.000 6.636 146 V HA 0.147 4.267 4.120 -0.000 0.000 0.282 146 V C 0.331 176.436 176.094 0.019 0.000 1.603 146 V CA -0.211 62.165 62.300 0.126 0.000 0.776 146 V CB -0.169 31.763 31.823 0.182 0.000 1.737 146 V HN 0.401 nan 8.190 nan 0.000 0.377 147 L N 2.611 123.870 121.223 0.059 0.000 2.142 147 L HA 0.266 4.606 4.340 -0.000 0.000 0.198 147 L C 0.026 176.932 176.870 0.060 0.000 0.950 147 L CA 1.331 56.219 54.840 0.080 0.000 2.041 147 L CB -1.179 40.933 42.059 0.089 0.000 1.839 147 L HN 0.768 nan 8.230 nan 0.000 0.732 148 L N -2.241 119.025 121.223 0.073 0.000 2.643 148 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 148 L C -0.801 176.102 176.870 0.055 0.000 0.922 148 L CA -0.468 54.412 54.840 0.067 0.000 0.909 148 L CB 0.999 43.120 42.059 0.102 0.000 1.424 148 L HN 0.743 nan 8.230 nan 0.000 0.422 149 E N 1.894 122.119 120.200 0.043 0.000 4.044 149 E HA 0.817 5.167 4.350 -0.000 0.000 0.216 149 E C -0.688 175.931 176.600 0.032 0.000 1.104 149 E CA 0.401 56.822 56.400 0.035 0.000 1.383 149 E CB 0.569 30.286 29.700 0.028 0.000 1.195 149 E HN 1.160 nan 8.360 nan 0.000 0.442 150 A N 0.000 122.842 122.820 0.037 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.034 0.000 0.836 150 A CB 0.000 19.018 19.000 0.030 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486