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 3d5b_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 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.981 122.204 121.223 -0.001 0.000 2.332 6 L HA 0.727 5.067 4.340 -0.000 0.000 0.269 6 L C 1.711 178.581 176.870 -0.001 0.000 1.016 6 L CA -0.989 53.850 54.840 -0.001 0.000 0.809 6 L CB 1.222 43.281 42.059 -0.001 0.000 1.280 6 L HN 0.314 nan 8.230 nan 0.000 0.447 7 R N 0.980 121.480 120.500 -0.001 0.000 2.115 7 R HA -0.013 4.327 4.340 -0.000 0.000 0.239 7 R C -1.592 174.707 176.300 -0.001 0.000 1.133 7 R CA 1.369 57.468 56.100 -0.001 0.000 0.935 7 R CB -1.986 28.313 30.300 -0.001 0.000 0.853 7 R HN 0.638 nan 8.270 nan 0.000 0.433 8 P HA 0.034 nan 4.420 nan 0.000 0.265 8 P C -0.875 176.424 177.300 -0.001 0.000 1.187 8 P CA 0.747 63.847 63.100 -0.001 0.000 0.766 8 P CB 0.220 31.919 31.700 -0.001 0.000 0.820 9 N N 1.770 120.470 118.700 -0.001 0.000 2.780 9 N HA -0.111 4.629 4.740 -0.000 0.000 0.247 9 N C -1.612 173.897 175.510 -0.001 0.000 1.076 9 N CA 0.797 53.846 53.050 -0.001 0.000 0.688 9 N CB -1.021 37.465 38.487 -0.001 0.000 0.957 9 N HN 0.347 nan 8.380 nan 0.000 0.551 10 P HA 0.285 nan 4.420 nan 0.000 0.289 10 P C 0.913 178.213 177.300 -0.000 0.000 1.239 10 P CA 0.488 63.587 63.100 -0.000 0.000 0.915 10 P CB 0.165 31.865 31.700 -0.001 0.000 1.400 11 G N 1.542 110.341 108.800 -0.000 0.000 2.818 11 G HA2 0.208 4.168 3.960 -0.000 0.000 0.235 11 G HA3 0.208 4.168 3.960 -0.000 0.000 0.235 11 G C 0.344 175.243 174.900 -0.000 0.000 1.244 11 G CA 0.221 45.321 45.100 -0.000 0.000 0.853 11 G HN 0.427 nan 8.290 nan 0.000 0.596 12 A N 0.277 123.097 122.820 -0.000 0.000 2.616 12 A HA 0.013 4.333 4.320 -0.000 0.000 0.234 12 A C 1.278 178.862 177.584 0.000 0.000 1.024 12 A CA 0.754 52.791 52.037 0.000 0.000 0.758 12 A CB -0.250 18.751 19.000 0.000 0.000 0.939 12 A HN 1.015 nan 8.150 nan 0.000 0.510 13 N N 1.549 120.249 118.700 0.000 0.000 3.167 13 N HA 0.145 4.885 4.740 -0.000 0.000 0.318 13 N C -0.550 174.961 175.510 0.001 0.000 1.268 13 N CA 0.026 53.077 53.050 0.001 0.000 1.197 13 N CB -0.294 38.193 38.487 0.001 0.000 1.464 13 N HN 0.639 nan 8.380 nan 0.000 0.555 14 K N 0.211 120.611 120.400 0.001 0.000 3.939 14 K HA -0.216 4.104 4.320 -0.000 0.000 0.281 14 K C 0.058 176.659 176.600 0.001 0.000 0.981 14 K CA 0.208 56.496 56.287 0.001 0.000 0.833 14 K CB -0.593 31.908 32.500 0.001 0.000 1.501 14 K HN 0.645 nan 8.250 nan 0.000 0.445 15 R N -0.611 119.890 120.500 0.002 0.000 2.437 15 R HA 0.045 4.385 4.340 -0.000 0.000 0.065 15 R C 0.956 177.257 176.300 0.002 0.000 0.509 15 R CA -0.067 56.035 56.100 0.002 0.000 0.776 15 R CB -0.186 30.116 30.300 0.002 0.000 0.955 15 R HN 0.225 nan 8.270 nan 0.000 0.554 16 R N 1.802 122.303 120.500 0.001 0.000 2.048 16 R HA 0.190 4.530 4.340 -0.000 0.000 0.224 16 R C -0.476 175.825 176.300 0.001 0.000 1.163 16 R CA 1.407 57.508 56.100 0.001 0.000 0.956 16 R CB -0.045 30.255 30.300 0.001 0.000 0.849 16 R HN 0.142 nan 8.270 nan 0.000 0.435 17 K N 1.598 121.999 120.400 0.001 0.000 5.502 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.379 17 K C -0.379 176.221 176.600 0.001 0.000 0.908 17 K CA 0.408 56.695 56.287 0.001 0.000 1.130 17 K CB -0.539 31.963 32.500 0.002 0.000 1.893 17 K HN 0.301 nan 8.250 nan 0.000 0.379 18 R N 1.686 122.187 120.500 0.001 0.000 4.980 18 R HA -0.014 4.326 4.340 -0.000 0.000 0.190 18 R C 0.602 176.902 176.300 0.000 0.000 2.095 18 R CA 0.287 56.387 56.100 0.000 0.000 1.717 18 R CB -0.366 29.934 30.300 0.000 0.000 1.337 18 R HN 0.299 nan 8.270 nan 0.000 0.820 19 V N -0.802 119.113 119.914 0.001 0.000 1.956 19 V HA 0.216 4.336 4.120 -0.000 0.000 0.248 19 V C 0.928 177.021 176.094 -0.001 0.000 1.615 19 V CA -0.726 61.574 62.300 0.001 0.000 1.558 19 V CB -0.199 31.625 31.823 0.002 0.000 1.529 19 V HN 0.296 nan 8.190 nan 0.000 0.505 20 G N 3.967 112.766 108.800 -0.002 0.000 2.343 20 G HA2 0.294 4.254 3.960 -0.000 0.000 0.254 20 G HA3 0.294 4.254 3.960 -0.000 0.000 0.254 20 G C 0.474 175.370 174.900 -0.006 0.000 1.277 20 G CA -0.726 44.372 45.100 -0.004 0.000 0.909 20 G HN 1.000 nan 8.290 nan 0.000 0.502 21 R N 1.991 122.484 120.500 -0.011 0.000 2.401 21 R HA 0.344 4.684 4.340 -0.000 0.000 0.299 21 R C 0.287 176.576 176.300 -0.018 0.000 1.064 21 R CA -0.198 55.892 56.100 -0.017 0.000 1.000 21 R CB 0.774 31.055 30.300 -0.030 0.000 0.973 21 R HN 0.364 nan 8.270 nan 0.000 0.438 22 G N 4.064 112.856 108.800 -0.014 0.000 2.571 22 G HA2 0.278 4.238 3.960 -0.000 0.000 0.327 22 G HA3 0.278 4.238 3.960 -0.000 0.000 0.327 22 G C -1.867 173.021 174.900 -0.019 0.000 1.008 22 G CA -1.584 43.508 45.100 -0.012 0.000 1.136 22 G HN 0.538 nan 8.290 nan 0.000 0.444 23 P HA 0.098 nan 4.420 nan 0.000 0.239 23 P C 0.885 178.167 177.300 -0.031 0.000 1.184 23 P CA 0.608 63.681 63.100 -0.045 0.000 0.760 23 P CB 0.747 32.414 31.700 -0.055 0.000 0.884 24 G N -1.059 107.731 108.800 -0.016 0.000 2.723 24 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 24 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 24 G C 0.074 174.975 174.900 0.002 0.000 1.464 24 G CA -0.056 45.039 45.100 -0.008 0.000 1.012 24 G HN 0.012 nan 8.290 nan 0.000 0.522 25 S N 0.206 115.911 115.700 0.009 0.000 2.707 25 S HA 0.410 4.880 4.470 -0.000 0.000 0.224 25 S C 1.360 175.979 174.600 0.032 0.000 0.931 25 S CA 0.917 59.129 58.200 0.020 0.000 1.243 25 S CB 0.217 63.435 63.200 0.029 0.000 0.949 25 S HN 2.309 nan 8.310 nan 0.000 0.384 26 G N 0.650 109.474 108.800 0.041 0.000 2.485 26 G HA2 0.076 4.036 3.960 -0.000 0.000 0.181 26 G HA3 0.076 4.036 3.960 -0.000 0.000 0.181 26 G C -0.266 174.698 174.900 0.107 0.000 0.999 26 G CA 0.142 45.275 45.100 0.055 0.000 0.721 26 G HN 1.126 nan 8.290 nan 0.000 0.486 27 H N -1.667 117.398 119.070 -0.008 0.000 3.086 27 H HA 0.536 5.092 4.556 -0.000 0.000 0.353 27 H C 0.868 176.189 175.328 -0.011 0.000 1.134 27 H CA 1.196 57.239 56.048 -0.008 0.000 1.248 27 H CB 1.324 31.082 29.762 -0.006 0.000 1.878 27 H HN 1.417 nan 8.280 nan 0.000 0.527 28 G N 3.533 112.089 108.800 -0.406 0.000 4.677 28 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 28 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 28 G C -0.792 174.029 174.900 -0.131 0.000 1.506 28 G CA 0.303 45.296 45.100 -0.177 0.000 1.016 28 G HN 0.650 nan 8.290 nan 0.000 0.653 29 K N 1.274 121.628 120.400 -0.076 0.000 2.668 29 K HA 0.706 5.026 4.320 -0.000 0.000 0.246 29 K C 0.095 176.669 176.600 -0.044 0.000 0.976 29 K CA 0.201 56.446 56.287 -0.069 0.000 0.902 29 K CB 1.944 34.400 32.500 -0.074 0.000 1.172 29 K HN 0.433 nan 8.250 nan 0.000 0.452 30 T N -0.536 113.993 114.554 -0.041 0.000 2.292 30 T HA 0.355 4.705 4.350 -0.000 0.000 0.205 30 T C 1.605 176.296 174.700 -0.015 0.000 0.863 30 T CA 0.048 62.135 62.100 -0.021 0.000 1.243 30 T CB -0.258 68.599 68.868 -0.018 0.000 3.036 30 T HN 0.383 nan 8.240 nan 0.000 0.446 31 A N 1.164 123.978 122.820 -0.010 0.000 1.870 31 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 31 A C 2.448 180.029 177.584 -0.005 0.000 1.286 31 A CA 3.578 55.612 52.037 -0.005 0.000 0.682 31 A CB -1.854 17.144 19.000 -0.003 0.000 0.844 31 A HN 0.786 nan 8.150 nan 0.000 0.460 32 T N -2.123 112.429 114.554 -0.005 0.000 2.802 32 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 32 T C 0.886 175.584 174.700 -0.002 0.000 1.062 32 T CA 1.948 64.048 62.100 0.001 0.000 1.133 32 T CB -0.414 68.457 68.868 0.005 0.000 0.852 32 T HN 0.912 nan 8.240 nan 0.000 0.485 33 R N 0.018 120.508 120.500 -0.015 0.000 2.288 33 R HA 0.034 4.374 4.340 -0.000 0.000 0.345 33 R C 0.370 176.643 176.300 -0.045 0.000 1.094 33 R CA 1.014 57.098 56.100 -0.026 0.000 0.897 33 R CB -1.729 28.563 30.300 -0.014 0.000 2.636 33 R HN 1.275 nan 8.270 nan 0.000 0.491 34 G N 2.707 111.453 108.800 -0.090 0.000 2.915 34 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.337 34 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.337 34 G C -0.737 174.097 174.900 -0.111 0.000 1.477 34 G CA 0.165 45.146 45.100 -0.198 0.000 0.916 34 G HN 1.720 nan 8.290 nan 0.000 0.550 35 H N 0.321 119.386 119.070 -0.008 0.000 3.276 35 H HA 0.551 5.107 4.556 -0.000 0.000 0.247 35 H C 0.800 176.125 175.328 -0.005 0.000 0.991 35 H CA 0.781 56.824 56.048 -0.008 0.000 1.431 35 H CB 0.182 29.941 29.762 -0.006 0.000 1.548 35 H HN 0.785 nan 8.280 nan 0.000 0.513 36 K N 1.661 122.141 120.400 0.134 0.000 2.974 36 K HA 0.405 4.725 4.320 -0.000 0.000 0.295 36 K C 1.359 177.986 176.600 0.045 0.000 1.620 36 K CA -0.421 55.916 56.287 0.082 0.000 1.124 36 K CB 0.033 32.572 32.500 0.065 0.000 3.020 36 K HN 0.558 nan 8.250 nan 0.000 0.895 37 G N 1.629 110.448 108.800 0.031 0.000 2.347 37 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.247 37 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.247 37 G C 0.642 175.550 174.900 0.014 0.000 1.037 37 G CA 1.365 46.476 45.100 0.019 0.000 0.622 37 G HN 0.542 nan 8.290 nan 0.000 0.521 38 Q N -0.974 118.835 119.800 0.015 0.000 3.060 38 Q HA 0.828 5.168 4.340 -0.000 0.000 0.211 38 Q C 0.427 176.433 176.000 0.010 0.000 1.164 38 Q CA -0.355 55.454 55.803 0.010 0.000 0.373 38 Q CB 0.553 29.296 28.738 0.008 0.000 5.666 38 Q HN 0.156 nan 8.270 nan 0.000 0.318 39 K N -0.899 119.506 120.400 0.009 0.000 2.283 39 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 39 K C -0.589 176.017 176.600 0.009 0.000 1.066 39 K CA -0.380 55.912 56.287 0.009 0.000 0.891 39 K CB 1.573 34.078 32.500 0.007 0.000 1.438 39 K HN 0.667 nan 8.250 nan 0.000 0.464 40 S N 0.346 116.052 115.700 0.010 0.000 3.476 40 S HA -0.159 4.311 4.470 -0.000 0.000 0.309 40 S C -0.681 173.926 174.600 0.012 0.000 1.222 40 S CA 1.180 59.386 58.200 0.011 0.000 0.922 40 S CB -0.603 62.603 63.200 0.010 0.000 1.023 40 S HN 0.410 nan 8.310 nan 0.000 0.591 41 R N 0.864 121.372 120.500 0.014 0.000 2.564 41 R HA 0.523 4.863 4.340 -0.000 0.000 0.282 41 R C 0.643 176.955 176.300 0.019 0.000 1.573 41 R CA 0.250 56.361 56.100 0.019 0.000 1.588 41 R CB 0.155 30.470 30.300 0.025 0.000 1.154 41 R HN 0.408 nan 8.270 nan 0.000 0.606 42 S N -2.068 113.642 115.700 0.016 0.000 3.352 42 S HA 0.121 4.591 4.470 -0.000 0.000 0.242 42 S C 1.235 175.842 174.600 0.012 0.000 1.075 42 S CA 0.267 58.475 58.200 0.014 0.000 1.026 42 S CB 0.315 63.521 63.200 0.011 0.000 1.009 42 S HN 0.372 nan 8.310 nan 0.000 0.429 43 G N 1.452 110.258 108.800 0.010 0.000 2.726 43 G HA2 0.594 4.554 3.960 -0.000 0.000 0.221 43 G HA3 0.594 4.554 3.960 -0.000 0.000 0.221 43 G C 0.436 175.340 174.900 0.008 0.000 1.327 43 G CA 0.274 45.378 45.100 0.008 0.000 0.884 43 G HN 1.252 nan 8.290 nan 0.000 0.581 44 G N -0.977 107.827 108.800 0.008 0.000 2.633 44 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 44 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 44 G C -1.108 173.798 174.900 0.009 0.000 1.501 44 G CA -0.511 44.593 45.100 0.007 0.000 0.887 44 G HN 0.481 nan 8.290 nan 0.000 0.561 45 L N 0.765 121.995 121.223 0.011 0.000 2.464 45 L HA 0.472 4.812 4.340 -0.000 0.000 0.224 45 L C 2.105 178.990 176.870 0.026 0.000 1.219 45 L CA -0.381 54.471 54.840 0.019 0.000 0.831 45 L CB 0.503 42.572 42.059 0.018 0.000 1.284 45 L HN 0.644 nan 8.230 nan 0.000 0.522 46 K N 0.117 120.549 120.400 0.053 0.000 1.969 46 K HA -0.149 4.171 4.320 -0.000 0.000 0.220 46 K C 1.100 177.719 176.600 0.031 0.000 1.040 46 K CA 2.472 58.811 56.287 0.086 0.000 0.981 46 K CB -0.256 32.364 32.500 0.200 0.000 0.746 46 K HN 0.784 nan 8.250 nan 0.000 0.444 47 D N -2.495 117.945 120.400 0.066 0.000 3.084 47 D HA 0.149 4.789 4.640 -0.000 0.000 0.294 47 D C -1.306 175.004 176.300 0.017 0.000 1.165 47 D CA -0.064 53.938 54.000 0.004 0.000 1.008 47 D CB -0.173 40.630 40.800 0.006 0.000 1.266 47 D HN 0.187 nan 8.370 nan 0.000 0.449 48 P HA 0.132 nan 4.420 nan 0.000 0.244 48 P C -0.174 177.189 177.300 0.105 0.000 1.191 48 P CA -0.039 63.115 63.100 0.090 0.000 0.829 48 P CB 0.020 31.753 31.700 0.056 0.000 1.008 49 R N 2.495 123.033 120.500 0.063 0.000 2.587 49 R HA -0.082 4.258 4.340 -0.000 0.000 0.268 49 R C 1.014 177.373 176.300 0.098 0.000 0.978 49 R CA 0.918 57.053 56.100 0.059 0.000 1.097 49 R CB 0.009 30.330 30.300 0.034 0.000 0.917 49 R HN 0.196 nan 8.270 nan 0.000 0.414 50 R N 1.250 121.803 120.500 0.088 0.000 4.002 50 R HA -0.270 4.070 4.340 -0.000 0.000 0.443 50 R C -0.515 175.896 176.300 0.184 0.000 0.770 50 R CA 2.006 58.173 56.100 0.112 0.000 1.648 50 R CB -1.761 28.604 30.300 0.109 0.000 2.287 50 R HN 0.651 nan 8.270 nan 0.000 0.454 51 F N 1.052 120.999 119.950 -0.005 0.000 2.393 51 F HA 0.429 4.956 4.527 -0.000 0.000 0.205 51 F C 1.479 177.276 175.800 -0.005 0.000 1.104 51 F CA 0.683 58.681 58.000 -0.004 0.000 1.070 51 F CB -0.544 38.453 39.000 -0.004 0.000 1.368 51 F HN 0.052 nan 8.300 nan 0.000 0.607 52 E N -0.399 119.875 120.200 0.124 0.000 2.563 52 E HA 0.344 4.694 4.350 -0.000 0.000 0.260 52 E C 0.675 177.237 176.600 -0.062 0.000 1.391 52 E CA 1.364 57.743 56.400 -0.036 0.000 1.079 52 E CB 0.042 29.806 29.700 0.107 0.000 0.984 52 E HN 0.656 nan 8.360 nan 0.000 0.563 53 G N -1.568 107.196 108.800 -0.060 0.000 3.505 53 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 53 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 53 G C 0.914 175.779 174.900 -0.058 0.000 1.047 53 G CA 0.351 45.420 45.100 -0.052 0.000 0.884 53 G HN 1.352 nan 8.290 nan 0.000 0.434 54 G N 0.649 109.395 108.800 -0.090 0.000 2.399 54 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 54 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 54 G C 0.869 175.719 174.900 -0.082 0.000 1.096 54 G CA 1.276 46.331 45.100 -0.076 0.000 0.650 54 G HN 1.437 nan 8.290 nan 0.000 0.512 55 R N 1.039 121.494 120.500 -0.074 0.000 2.828 55 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 55 R C 0.100 176.348 176.300 -0.086 0.000 1.244 55 R CA 0.458 56.518 56.100 -0.066 0.000 1.143 55 R CB -0.146 30.124 30.300 -0.050 0.000 1.128 55 R HN 0.232 nan 8.270 nan 0.000 0.587 56 S N 1.325 116.984 115.700 -0.068 0.000 2.519 56 S HA -0.027 4.443 4.470 -0.000 0.000 0.320 56 S C 0.342 174.897 174.600 -0.075 0.000 1.179 56 S CA 0.101 58.258 58.200 -0.071 0.000 1.173 56 S CB -0.008 63.163 63.200 -0.048 0.000 1.224 56 S HN 0.593 nan 8.310 nan 0.000 0.542 57 T N 2.081 116.570 114.554 -0.108 0.000 2.701 57 T HA -0.116 4.234 4.350 -0.000 0.000 0.354 57 T C 1.725 176.391 174.700 -0.057 0.000 1.085 57 T CA 0.754 62.794 62.100 -0.100 0.000 1.094 57 T CB 0.299 69.081 68.868 -0.144 0.000 1.010 57 T HN 0.618 nan 8.240 nan 0.000 0.548 58 T N 2.152 116.683 114.554 -0.039 0.000 3.093 58 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 58 T C 1.390 176.081 174.700 -0.016 0.000 1.170 58 T CA 0.772 62.860 62.100 -0.021 0.000 1.072 58 T CB -0.781 68.081 68.868 -0.011 0.000 0.863 58 T HN 0.472 nan 8.240 nan 0.000 0.562 59 L N 0.845 122.055 121.223 -0.022 0.000 2.855 59 L HA 0.348 4.688 4.340 -0.000 0.000 0.257 59 L C 1.483 178.344 176.870 -0.014 0.000 1.206 59 L CA 0.735 55.567 54.840 -0.012 0.000 1.042 59 L CB -0.689 41.362 42.059 -0.014 0.000 1.321 59 L HN 0.367 nan 8.230 nan 0.000 0.417 60 M N -1.123 118.468 119.600 -0.015 0.000 2.558 60 M HA 0.036 4.516 4.480 -0.000 0.000 0.255 60 M C 0.934 177.229 176.300 -0.008 0.000 1.113 60 M CA 0.097 55.389 55.300 -0.014 0.000 1.097 60 M CB -0.064 32.527 32.600 -0.016 0.000 1.426 60 M HN 0.221 nan 8.290 nan 0.000 0.488 61 R N 1.690 122.187 120.500 -0.005 0.000 3.073 61 R HA 0.310 4.650 4.340 -0.000 0.000 0.290 61 R C -0.308 175.991 176.300 -0.001 0.000 1.130 61 R CA 0.223 56.322 56.100 -0.002 0.000 1.186 61 R CB -0.256 30.044 30.300 0.001 0.000 1.166 61 R HN 0.087 nan 8.270 nan 0.000 0.563 62 L N -2.155 119.068 121.223 0.000 0.000 2.464 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 62 L C -2.518 174.354 176.870 0.002 0.000 0.965 62 L CA -2.139 52.701 54.840 0.000 0.000 0.833 62 L CB 0.941 43.000 42.059 -0.001 0.000 1.296 62 L HN 0.612 nan 8.230 nan 0.000 0.405 63 P HA 0.253 nan 4.420 nan 0.000 0.274 63 P C 0.081 177.382 177.300 0.002 0.000 1.291 63 P CA -0.180 62.922 63.100 0.003 0.000 0.815 63 P CB 1.844 33.547 31.700 0.004 0.000 0.897 64 K N 2.743 123.145 120.400 0.002 0.000 2.262 64 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 64 K C 0.470 177.071 176.600 0.001 0.000 1.049 64 K CA -0.098 56.190 56.287 0.001 0.000 0.979 64 K CB 0.213 32.714 32.500 0.001 0.000 0.773 64 K HN 0.128 nan 8.250 nan 0.000 0.474 65 R N 1.801 122.302 120.500 0.002 0.000 2.816 65 R HA -0.010 4.330 4.340 -0.000 0.000 0.344 65 R C 0.404 176.705 176.300 0.002 0.000 1.065 65 R CA 0.289 56.390 56.100 0.002 0.000 0.995 65 R CB -0.342 29.960 30.300 0.003 0.000 0.984 65 R HN 0.315 nan 8.270 nan 0.000 0.435 66 G N 1.384 110.184 108.800 0.001 0.000 2.529 66 G HA2 0.160 4.120 3.960 -0.000 0.000 0.277 66 G HA3 0.160 4.120 3.960 -0.000 0.000 0.277 66 G C 0.246 175.147 174.900 0.000 0.000 1.383 66 G CA -0.509 44.591 45.100 0.001 0.000 1.050 66 G HN 0.629 nan 8.290 nan 0.000 0.526 67 M N -1.242 118.358 119.600 -0.000 0.000 2.642 67 M HA -0.210 4.270 4.480 -0.000 0.000 0.184 67 M C 1.479 177.779 176.300 -0.000 0.000 0.572 67 M CA 1.341 56.640 55.300 -0.001 0.000 0.537 67 M CB -1.533 31.066 32.600 -0.001 0.000 1.960 67 M HN 0.777 nan 8.290 nan 0.000 0.659 68 Q N -0.797 119.003 119.800 0.000 0.000 2.380 68 Q HA 0.484 4.824 4.340 -0.000 0.000 0.254 68 Q C 0.876 176.877 176.000 0.001 0.000 0.927 68 Q CA 0.317 56.121 55.803 0.001 0.000 0.950 68 Q CB -0.118 28.621 28.738 0.002 0.000 1.206 68 Q HN 0.675 nan 8.270 nan 0.000 0.414 69 G N -0.222 108.578 108.800 -0.000 0.000 2.347 69 G HA2 0.187 4.147 3.960 -0.000 0.000 0.341 69 G HA3 0.187 4.147 3.960 -0.000 0.000 0.341 69 G C -1.734 173.165 174.900 -0.002 0.000 1.287 69 G CA -0.746 44.354 45.100 -0.001 0.000 0.984 69 G HN 0.317 nan 8.290 nan 0.000 0.526 70 Q N -2.263 117.536 119.800 -0.002 0.000 2.896 70 Q HA 0.403 4.743 4.340 -0.000 0.000 0.241 70 Q C 0.641 176.640 176.000 -0.003 0.000 0.999 70 Q CA 0.119 55.921 55.803 -0.002 0.000 0.912 70 Q CB 0.962 29.698 28.738 -0.003 0.000 2.012 70 Q HN 1.193 nan 8.270 nan 0.000 0.489 71 V N 2.236 122.149 119.914 -0.002 0.000 2.261 71 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 71 V C -0.960 175.132 176.094 -0.004 0.000 1.047 71 V CA 2.216 64.515 62.300 -0.002 0.000 1.015 71 V CB -1.335 30.486 31.823 -0.002 0.000 0.642 71 V HN 0.785 nan 8.190 nan 0.000 0.446 72 P HA 0.056 nan 4.420 nan 0.000 0.221 72 P C 0.968 178.264 177.300 -0.007 0.000 1.145 72 P CA 1.814 64.911 63.100 -0.005 0.000 0.795 72 P CB -0.173 31.524 31.700 -0.005 0.000 0.775 73 G N -0.874 107.922 108.800 -0.007 0.000 2.893 73 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 73 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 73 G C -0.842 174.052 174.900 -0.009 0.000 1.345 73 G CA -0.104 44.992 45.100 -0.008 0.000 1.129 73 G HN 0.440 nan 8.290 nan 0.000 0.560 74 E N 0.642 120.835 120.200 -0.013 0.000 2.212 74 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 74 E C 0.316 176.904 176.600 -0.020 0.000 0.902 74 E CA -0.772 55.618 56.400 -0.016 0.000 0.779 74 E CB 1.098 30.787 29.700 -0.019 0.000 1.172 74 E HN 0.875 nan 8.360 nan 0.000 0.409 75 I N 0.967 121.525 120.570 -0.020 0.000 2.764 75 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 75 I C 0.040 176.135 176.117 -0.037 0.000 1.045 75 I CA -0.702 60.585 61.300 -0.023 0.000 1.340 75 I CB 0.537 38.528 38.000 -0.016 0.000 1.436 75 I HN 0.305 nan 8.210 nan 0.000 0.567 76 K N 3.834 124.208 120.400 -0.044 0.000 2.300 76 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 76 K C -0.837 175.714 176.600 -0.081 0.000 1.083 76 K CA -0.451 55.790 56.287 -0.077 0.000 0.958 76 K CB 0.310 32.762 32.500 -0.080 0.000 1.318 76 K HN 0.809 nan 8.250 nan 0.000 0.448 77 R N 3.072 123.520 120.500 -0.086 0.000 2.637 77 R HA 0.578 4.918 4.340 -0.000 0.000 0.291 77 R C -2.329 173.919 176.300 -0.087 0.000 0.963 77 R CA -2.065 54.006 56.100 -0.049 0.000 0.901 77 R CB 0.630 30.930 30.300 0.001 0.000 1.160 77 R HN 0.291 nan 8.270 nan 0.000 0.457 78 P HA -0.017 nan 4.420 nan 0.000 0.257 78 P C -0.786 176.617 177.300 0.172 0.000 1.189 78 P CA 0.175 63.325 63.100 0.084 0.000 0.780 78 P CB 0.396 32.295 31.700 0.331 0.000 0.772 79 R N 3.098 123.623 120.500 0.042 0.000 2.347 79 R HA 0.217 4.557 4.340 -0.000 0.000 0.304 79 R C -0.262 176.103 176.300 0.108 0.000 1.072 79 R CA -0.041 56.123 56.100 0.107 0.000 0.980 79 R CB 0.208 30.529 30.300 0.034 0.000 0.986 79 R HN 0.471 nan 8.270 nan 0.000 0.448 80 Y N 1.848 122.191 120.300 0.072 0.000 2.369 80 Y HA 0.095 4.645 4.550 -0.000 0.000 0.337 80 Y C 0.259 176.190 175.900 0.053 0.000 0.961 80 Y CA -0.630 57.512 58.100 0.071 0.000 1.186 80 Y CB 1.593 40.088 38.460 0.057 0.000 1.139 80 Y HN 0.438 nan 8.280 nan 0.000 0.494 81 Q N 3.131 123.001 119.800 0.116 0.000 2.361 81 Q HA 0.341 4.681 4.340 -0.000 0.000 0.250 81 Q C 0.135 176.184 176.000 0.082 0.000 1.023 81 Q CA -0.300 55.553 55.803 0.083 0.000 0.915 81 Q CB 0.781 29.548 28.738 0.049 0.000 1.238 81 Q HN 0.816 nan 8.270 nan 0.000 0.451 82 G N 2.968 111.815 108.800 0.079 0.000 2.356 82 G HA2 0.365 4.325 3.960 -0.000 0.000 0.273 82 G HA3 0.365 4.325 3.960 -0.000 0.000 0.273 82 G C -1.023 173.895 174.900 0.029 0.000 1.213 82 G CA -0.293 44.840 45.100 0.055 0.000 0.955 82 G HN 0.581 nan 8.290 nan 0.000 0.454 83 V N 3.939 123.859 119.914 0.010 0.000 2.495 83 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 83 V C -0.533 175.555 176.094 -0.010 0.000 1.031 83 V CA -1.431 60.870 62.300 0.002 0.000 0.871 83 V CB 1.787 33.607 31.823 -0.005 0.000 0.988 83 V HN 0.656 nan 8.190 nan 0.000 0.432 84 N N 4.195 122.896 118.700 0.001 0.000 2.499 84 N HA 0.263 5.003 4.740 -0.000 0.000 0.281 84 N C 0.918 176.419 175.510 -0.014 0.000 1.098 84 N CA -0.212 52.836 53.050 -0.004 0.000 0.979 84 N CB 1.627 40.118 38.487 0.006 0.000 1.121 84 N HN 0.860 nan 8.380 nan 0.000 0.466 85 L N 2.530 123.738 121.223 -0.026 0.000 2.465 85 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 85 L C 1.817 178.664 176.870 -0.038 0.000 1.145 85 L CA 0.851 55.666 54.840 -0.042 0.000 0.834 85 L CB -0.263 41.772 42.059 -0.039 0.000 0.944 85 L HN 0.497 nan 8.230 nan 0.000 0.451 86 K N -0.343 120.047 120.400 -0.016 0.000 2.057 86 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 86 K C 1.059 177.660 176.600 0.001 0.000 1.050 86 K CA 1.526 57.808 56.287 -0.008 0.000 0.935 86 K CB -0.404 32.097 32.500 0.002 0.000 0.715 86 K HN 0.200 nan 8.250 nan 0.000 0.439 87 D N 0.906 121.318 120.400 0.020 0.000 2.234 87 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 87 D C 1.792 178.135 176.300 0.073 0.000 0.962 87 D CA 0.415 54.455 54.000 0.067 0.000 0.855 87 D CB -0.031 40.819 40.800 0.084 0.000 0.951 87 D HN 0.104 nan 8.370 nan 0.000 0.500 88 L N 0.776 121.981 121.223 -0.029 0.000 2.056 88 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 88 L C 1.994 178.615 176.870 -0.414 0.000 1.078 88 L CA 1.460 56.178 54.840 -0.203 0.000 0.749 88 L CB -0.487 41.478 42.059 -0.158 0.000 0.901 88 L HN -0.031 nan 8.230 nan 0.000 0.433 89 A N -0.722 121.970 122.820 -0.214 0.000 2.067 89 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 89 A C 2.411 179.909 177.584 -0.143 0.000 1.156 89 A CA 1.077 52.999 52.037 -0.191 0.000 0.683 89 A CB -0.611 18.330 19.000 -0.097 0.000 0.808 89 A HN 0.495 nan 8.150 nan 0.000 0.455 90 R N -0.288 120.179 120.500 -0.056 0.000 2.133 90 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 90 R C 0.298 176.667 176.300 0.116 0.000 1.137 90 R CA 1.924 58.063 56.100 0.064 0.000 0.947 90 R CB -0.464 29.934 30.300 0.163 0.000 0.865 90 R HN 0.568 nan 8.270 nan 0.000 0.437 91 F N -0.018 119.929 119.950 -0.005 0.000 2.450 91 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 91 F C -0.594 175.203 175.800 -0.004 0.000 1.093 91 F CA -1.438 56.559 58.000 -0.005 0.000 1.003 91 F CB 1.094 40.090 39.000 -0.006 0.000 1.151 91 F HN -0.162 nan 8.300 nan 0.000 0.474 92 E N 1.692 121.899 120.200 0.012 0.000 2.227 92 E HA 0.660 5.010 4.350 -0.000 0.000 0.268 92 E C -0.096 176.514 176.600 0.015 0.000 0.907 92 E CA -0.300 56.060 56.400 -0.067 0.000 0.786 92 E CB 1.893 31.569 29.700 -0.039 0.000 1.191 92 E HN 1.040 nan 8.360 nan 0.000 0.411 93 G N 3.602 112.393 108.800 -0.016 0.000 1.969 93 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.055 93 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.055 93 G C -0.960 173.946 174.900 0.010 0.000 0.734 93 G CA -0.188 44.926 45.100 0.023 0.000 1.109 93 G HN 0.448 nan 8.290 nan 0.000 0.348 94 E N 0.983 121.206 120.200 0.039 0.000 2.518 94 E HA 0.476 4.826 4.350 -0.000 0.000 0.240 94 E C -0.312 176.319 176.600 0.052 0.000 0.996 94 E CA -0.611 55.807 56.400 0.029 0.000 0.768 94 E CB 1.394 31.112 29.700 0.029 0.000 1.329 94 E HN 0.798 nan 8.360 nan 0.000 0.408 95 V N 2.142 122.067 119.914 0.018 0.000 2.405 95 V HA 0.478 4.598 4.120 -0.000 0.000 0.264 95 V C 0.147 176.255 176.094 0.024 0.000 1.048 95 V CA -0.056 62.273 62.300 0.047 0.000 0.966 95 V CB 0.190 31.973 31.823 -0.066 0.000 1.015 95 V HN 0.591 nan 8.190 nan 0.000 0.477 96 T N 2.089 116.668 114.554 0.042 0.000 2.916 96 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 96 T C -2.100 172.590 174.700 -0.016 0.000 1.064 96 T CA -2.046 60.047 62.100 -0.011 0.000 1.011 96 T CB 2.171 71.035 68.868 -0.007 0.000 1.152 96 T HN 0.313 nan 8.240 nan 0.000 0.510 97 P HA -0.100 nan 4.420 nan 0.000 0.218 97 P C 1.280 178.576 177.300 -0.007 0.000 1.146 97 P CA 1.058 64.134 63.100 -0.040 0.000 0.813 97 P CB 0.161 31.836 31.700 -0.041 0.000 0.778 98 E N -0.521 119.676 120.200 -0.005 0.000 2.047 98 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 98 E C 1.695 178.293 176.600 -0.003 0.000 0.987 98 E CA 1.199 57.598 56.400 -0.002 0.000 0.799 98 E CB -1.012 28.688 29.700 -0.000 0.000 0.752 98 E HN 0.039 nan 8.360 nan 0.000 0.449 99 L N -0.024 121.206 121.223 0.013 0.000 2.072 99 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 99 L C 2.113 178.966 176.870 -0.028 0.000 1.079 99 L CA 0.940 55.781 54.840 0.001 0.000 0.752 99 L CB -0.544 41.567 42.059 0.087 0.000 0.906 99 L HN 0.254 nan 8.230 nan 0.000 0.436 100 L N -1.290 119.950 121.223 0.028 0.000 2.376 100 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 100 L C 2.419 179.285 176.870 -0.006 0.000 1.133 100 L CA 1.093 55.950 54.840 0.028 0.000 0.816 100 L CB -0.928 41.169 42.059 0.063 0.000 0.933 100 L HN 0.170 nan 8.230 nan 0.000 0.449 101 V N -0.352 119.556 119.914 -0.010 0.000 2.599 101 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 101 V C 2.748 178.827 176.094 -0.025 0.000 1.046 101 V CA 0.974 63.267 62.300 -0.011 0.000 1.065 101 V CB 0.078 31.900 31.823 -0.002 0.000 0.703 101 V HN 0.376 nan 8.190 nan 0.000 0.464 102 R N 0.522 120.999 120.500 -0.037 0.000 2.092 102 R HA 0.122 4.462 4.340 -0.000 0.000 0.231 102 R C 0.513 176.774 176.300 -0.066 0.000 1.119 102 R CA 1.359 57.431 56.100 -0.047 0.000 0.970 102 R CB -0.057 30.212 30.300 -0.051 0.000 0.864 102 R HN 0.520 nan 8.270 nan 0.000 0.440 103 A N -1.020 121.743 122.820 -0.096 0.000 2.541 103 A HA 0.548 4.868 4.320 -0.000 0.000 0.285 103 A C -0.296 177.199 177.584 -0.148 0.000 1.058 103 A CA -0.225 51.740 52.037 -0.120 0.000 0.886 103 A CB 1.223 20.132 19.000 -0.152 0.000 1.411 103 A HN 0.432 nan 8.150 nan 0.000 0.403 104 G N 0.570 109.320 108.800 -0.083 0.000 2.307 104 G HA2 0.512 4.472 3.960 -0.000 0.000 0.077 104 G HA3 0.512 4.472 3.960 -0.000 0.000 0.077 104 G C -1.216 173.680 174.900 -0.007 0.000 0.867 104 G CA 0.530 45.602 45.100 -0.047 0.000 1.246 104 G HN 1.860 nan 8.290 nan 0.000 0.489 105 L N -0.727 120.502 121.223 0.010 0.000 2.508 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.276 105 L C -0.046 176.835 176.870 0.018 0.000 1.456 105 L CA -0.376 54.474 54.840 0.016 0.000 0.693 105 L CB 0.434 42.509 42.059 0.026 0.000 0.965 105 L HN 0.465 nan 8.230 nan 0.000 0.517 106 L N 0.185 121.416 121.223 0.013 0.000 2.678 106 L HA 0.410 4.750 4.340 -0.000 0.000 0.211 106 L C 0.391 177.271 176.870 0.017 0.000 1.043 106 L CA 0.323 55.173 54.840 0.017 0.000 0.881 106 L CB 0.448 42.515 42.059 0.014 0.000 1.361 106 L HN 0.615 nan 8.230 nan 0.000 0.484 107 K N 1.916 122.322 120.400 0.010 0.000 4.387 107 K HA -0.201 4.119 4.320 -0.000 0.000 0.290 107 K C 0.414 177.025 176.600 0.018 0.000 0.936 107 K CA 0.370 56.663 56.287 0.010 0.000 0.890 107 K CB -1.105 31.401 32.500 0.010 0.000 1.617 107 K HN 0.218 nan 8.250 nan 0.000 0.437 108 K N -2.117 118.294 120.400 0.018 0.000 2.971 108 K HA -0.226 4.094 4.320 -0.000 0.000 0.265 108 K C 0.831 177.459 176.600 0.047 0.000 1.052 108 K CA 1.373 57.677 56.287 0.028 0.000 0.780 108 K CB -1.611 30.904 32.500 0.025 0.000 1.214 108 K HN 0.769 nan 8.250 nan 0.000 0.478 109 G N -0.432 108.395 108.800 0.045 0.000 2.593 109 G HA2 0.066 4.026 3.960 -0.000 0.000 0.279 109 G HA3 0.066 4.026 3.960 -0.000 0.000 0.279 109 G C 0.534 175.498 174.900 0.107 0.000 1.329 109 G CA 0.238 45.377 45.100 0.065 0.000 1.036 109 G HN 0.237 nan 8.290 nan 0.000 0.555 110 Y N -0.609 119.639 120.300 -0.086 0.000 2.453 110 Y HA 0.427 4.977 4.550 0.000 0.000 0.273 110 Y C 1.493 177.246 175.900 -0.245 0.000 1.130 110 Y CA 0.502 58.511 58.100 -0.152 0.000 1.271 110 Y CB 0.252 38.611 38.460 -0.167 0.000 1.253 110 Y HN 0.293 nan 8.280 nan 0.000 0.512 111 R N 0.756 121.098 120.500 -0.263 0.000 2.643 111 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 111 R C -1.635 174.620 176.300 -0.075 0.000 0.995 111 R CA -0.703 55.134 56.100 -0.438 0.000 1.032 111 R CB 1.252 30.782 30.300 -1.283 0.000 1.126 111 R HN 0.335 nan 8.270 nan 0.000 0.505 112 L N 0.918 122.251 121.223 0.184 0.000 2.341 112 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 112 L C -0.931 175.948 176.870 0.015 0.000 1.005 112 L CA -0.514 54.353 54.840 0.044 0.000 0.818 112 L CB 1.204 43.229 42.059 -0.055 0.000 1.259 112 L HN 0.497 nan 8.230 nan 0.000 0.418 113 K N 5.946 126.351 120.400 0.008 0.000 2.656 113 K HA 0.367 4.687 4.320 -0.000 0.000 0.241 113 K C -0.976 175.556 176.600 -0.112 0.000 0.967 113 K CA -0.710 55.563 56.287 -0.023 0.000 0.946 113 K CB 0.889 33.478 32.500 0.147 0.000 1.164 113 K HN 0.582 nan 8.250 nan 0.000 0.459 114 I N 2.996 123.397 120.570 -0.282 0.000 2.529 114 I HA 0.508 4.678 4.170 -0.000 0.000 0.284 114 I C -0.633 175.404 176.117 -0.135 0.000 1.082 114 I CA -0.232 60.934 61.300 -0.223 0.000 1.406 114 I CB 0.446 38.258 38.000 -0.315 0.000 1.405 114 I HN 0.520 nan 8.210 nan 0.000 0.548 115 L N 3.065 124.251 121.223 -0.062 0.000 3.160 115 L HA 1.011 5.351 4.340 -0.000 0.000 0.305 115 L C 0.033 176.897 176.870 -0.008 0.000 0.905 115 L CA -0.165 54.664 54.840 -0.018 0.000 1.054 115 L CB 0.091 42.148 42.059 -0.003 0.000 1.643 115 L HN 1.489 nan 8.230 nan 0.000 0.361 116 G N -0.868 107.933 108.800 0.003 0.000 2.482 116 G HA2 0.015 3.975 3.960 -0.000 0.000 0.214 116 G HA3 0.015 3.975 3.960 -0.000 0.000 0.214 116 G C -0.580 174.322 174.900 0.004 0.000 1.271 116 G CA 0.137 45.240 45.100 0.004 0.000 0.944 116 G HN 1.037 nan 8.290 nan 0.000 0.568 117 E N -0.264 119.938 120.200 0.003 0.000 2.700 117 E HA 0.605 4.955 4.350 -0.000 0.000 0.253 117 E C 0.660 177.260 176.600 -0.001 0.000 1.175 117 E CA 0.123 56.525 56.400 0.003 0.000 1.010 117 E CB 1.043 30.745 29.700 0.004 0.000 1.284 117 E HN 2.221 nan 8.360 nan 0.000 0.557 118 G N 0.159 108.959 108.800 -0.001 0.000 2.631 118 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.504 118 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.504 118 G C -1.264 173.633 174.900 -0.006 0.000 1.306 118 G CA -0.823 44.275 45.100 -0.004 0.000 0.897 118 G HN 0.364 nan 8.290 nan 0.000 0.520 119 E N 0.262 120.455 120.200 -0.011 0.000 2.331 119 E HA 0.544 4.894 4.350 -0.000 0.000 0.243 119 E C 0.508 177.096 176.600 -0.021 0.000 0.925 119 E CA -0.012 56.381 56.400 -0.012 0.000 0.760 119 E CB 1.182 30.877 29.700 -0.009 0.000 1.254 119 E HN 1.310 nan 8.360 nan 0.000 0.419 120 A N 3.447 126.254 122.820 -0.021 0.000 2.561 120 A HA 0.020 4.340 4.320 -0.000 0.000 0.251 120 A C 0.484 178.047 177.584 -0.034 0.000 1.062 120 A CA 0.156 52.174 52.037 -0.032 0.000 0.761 120 A CB -0.007 18.983 19.000 -0.017 0.000 0.986 120 A HN 0.238 nan 8.150 nan 0.000 0.510 121 K N 2.775 123.143 120.400 -0.054 0.000 2.180 121 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 121 K C -2.298 174.276 176.600 -0.044 0.000 1.014 121 K CA -1.573 54.684 56.287 -0.050 0.000 0.913 121 K CB 0.192 32.651 32.500 -0.068 0.000 1.008 121 K HN 0.476 nan 8.250 nan 0.000 0.490 122 P HA 0.116 nan 4.420 nan 0.000 0.273 122 P C -1.044 176.238 177.300 -0.030 0.000 1.319 122 P CA 0.026 63.112 63.100 -0.025 0.000 0.885 122 P CB -0.187 31.503 31.700 -0.018 0.000 1.015 123 L N -0.376 120.829 121.223 -0.030 0.000 2.940 123 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 123 L C -1.025 175.836 176.870 -0.015 0.000 1.030 123 L CA -1.398 53.424 54.840 -0.030 0.000 0.928 123 L CB 1.584 43.608 42.059 -0.057 0.000 1.506 123 L HN -0.146 nan 8.230 nan 0.000 0.405 124 K N 1.012 121.408 120.400 -0.007 0.000 2.349 124 K HA 0.399 4.719 4.320 -0.000 0.000 0.289 124 K C -0.793 175.816 176.600 0.015 0.000 1.064 124 K CA -0.310 55.983 56.287 0.011 0.000 0.947 124 K CB 1.708 34.214 32.500 0.010 0.000 1.007 124 K HN 0.461 nan 8.250 nan 0.000 0.478 125 V N 6.147 126.095 119.914 0.057 0.000 2.240 125 V HA 0.118 4.238 4.120 -0.000 0.000 0.265 125 V C -0.520 175.648 176.094 0.122 0.000 1.073 125 V CA -0.632 61.703 62.300 0.059 0.000 0.857 125 V CB 0.892 32.756 31.823 0.068 0.000 1.114 125 V HN 0.412 nan 8.190 nan 0.000 0.469 126 V N 7.641 127.581 119.914 0.043 0.000 2.341 126 V HA 0.562 4.682 4.120 -0.000 0.000 0.248 126 V C 0.865 176.908 176.094 -0.084 0.000 1.107 126 V CA 0.702 63.019 62.300 0.028 0.000 1.069 126 V CB -0.117 31.695 31.823 -0.018 0.000 1.177 126 V HN 0.934 nan 8.190 nan 0.000 0.492 127 A N 2.800 125.601 122.820 -0.032 0.000 2.346 127 A HA 0.716 5.036 4.320 -0.000 0.000 0.313 127 A C 0.336 177.836 177.584 -0.139 0.000 1.140 127 A CA -0.547 51.313 52.037 -0.295 0.000 0.826 127 A CB 0.882 19.448 19.000 -0.723 0.000 1.332 127 A HN 0.812 nan 8.150 nan 0.000 0.457 128 H N -0.528 118.545 119.070 0.006 0.000 2.562 128 H HA 0.518 5.074 4.556 0.000 0.000 0.267 128 H C 0.517 175.985 175.328 0.233 0.000 0.959 128 H CA 0.949 57.051 56.048 0.090 0.000 1.204 128 H CB 0.573 30.302 29.762 -0.054 0.000 1.430 128 H HN 0.771 nan 8.280 nan 0.000 0.545 129 A N 0.491 123.458 122.820 0.246 0.000 2.547 129 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 129 A C -1.738 175.871 177.584 0.042 0.000 1.056 129 A CA -0.582 51.639 52.037 0.308 0.000 0.688 129 A CB 1.067 20.293 19.000 0.377 0.000 1.282 129 A HN 0.142 nan 8.150 nan 0.000 0.400 130 F N 1.022 121.016 119.950 0.074 0.000 2.547 130 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 130 F C 0.847 176.665 175.800 0.029 0.000 1.121 130 F CA -0.593 57.432 58.000 0.041 0.000 0.911 130 F CB 2.528 41.543 39.000 0.025 0.000 1.179 130 F HN 0.570 nan 8.300 nan 0.000 0.443 131 S N 1.718 117.510 115.700 0.155 0.000 2.592 131 S HA 0.176 4.646 4.470 -0.000 0.000 0.271 131 S C 1.210 175.872 174.600 0.105 0.000 1.326 131 S CA -0.518 57.740 58.200 0.097 0.000 1.024 131 S CB 1.077 64.308 63.200 0.053 0.000 0.921 131 S HN 0.642 nan 8.310 nan 0.000 0.527 132 K N 2.071 122.511 120.400 0.067 0.000 2.103 132 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 132 K C 2.347 178.974 176.600 0.046 0.000 1.048 132 K CA 1.663 57.980 56.287 0.051 0.000 0.930 132 K CB -0.756 31.763 32.500 0.031 0.000 0.716 132 K HN 0.514 nan 8.250 nan 0.000 0.444 133 S N -0.243 115.482 115.700 0.041 0.000 2.406 133 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 133 S C 1.932 176.558 174.600 0.044 0.000 1.020 133 S CA 0.927 59.147 58.200 0.034 0.000 0.965 133 S CB -0.192 63.023 63.200 0.024 0.000 0.798 133 S HN 0.320 nan 8.310 nan 0.000 0.488 134 A N 1.286 124.143 122.820 0.062 0.000 2.014 134 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 134 A C 2.024 179.682 177.584 0.123 0.000 1.163 134 A CA 0.761 52.844 52.037 0.076 0.000 0.652 134 A CB -0.531 18.511 19.000 0.069 0.000 0.808 134 A HN 0.544 nan 8.150 nan 0.000 0.449 135 L N -0.416 120.885 121.223 0.131 0.000 2.478 135 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 135 L C 1.703 178.604 176.870 0.053 0.000 1.140 135 L CA 1.270 56.178 54.840 0.113 0.000 0.842 135 L CB -0.634 41.464 42.059 0.064 0.000 0.953 135 L HN 0.399 nan 8.230 nan 0.000 0.452 136 E N 0.079 120.306 120.200 0.044 0.000 2.021 136 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 136 E C 1.979 178.592 176.600 0.022 0.000 0.980 136 E CA 0.534 56.949 56.400 0.024 0.000 0.803 136 E CB -0.089 29.623 29.700 0.019 0.000 0.766 136 E HN 0.304 nan 8.360 nan 0.000 0.449 137 K N 1.189 121.604 120.400 0.025 0.000 2.044 137 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 137 K C 2.377 178.988 176.600 0.017 0.000 1.049 137 K CA 1.243 57.540 56.287 0.017 0.000 0.927 137 K CB -0.743 31.766 32.500 0.014 0.000 0.713 137 K HN 0.186 nan 8.250 nan 0.000 0.443 138 L N -0.519 120.724 121.223 0.034 0.000 2.291 138 L HA 0.111 4.451 4.340 -0.000 0.000 0.214 138 L C 1.985 178.868 176.870 0.021 0.000 1.120 138 L CA 1.500 56.361 54.840 0.035 0.000 0.799 138 L CB -0.414 41.691 42.059 0.078 0.000 0.925 138 L HN -0.086 nan 8.230 nan 0.000 0.446 139 K N 0.289 120.698 120.400 0.016 0.000 2.418 139 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 139 K C 1.782 178.381 176.600 -0.002 0.000 1.035 139 K CA 0.603 56.889 56.287 -0.001 0.000 1.003 139 K CB 0.068 32.564 32.500 -0.007 0.000 0.793 139 K HN 0.485 nan 8.250 nan 0.000 0.494 140 A N 0.255 123.076 122.820 0.001 0.000 2.251 140 A HA 0.356 4.676 4.320 -0.000 0.000 0.209 140 A C 0.344 177.926 177.584 -0.003 0.000 1.187 140 A CA 0.576 52.612 52.037 -0.001 0.000 0.823 140 A CB 0.263 19.263 19.000 0.000 0.000 0.846 140 A HN 0.179 nan 8.150 nan 0.000 0.486 141 A N -1.388 121.430 122.820 -0.003 0.000 1.922 141 A HA 0.556 4.876 4.320 -0.000 0.000 0.272 141 A C 0.152 177.733 177.584 -0.005 0.000 1.356 141 A CA 0.388 52.422 52.037 -0.006 0.000 1.041 141 A CB -0.431 18.564 19.000 -0.008 0.000 1.197 141 A HN 2.037 nan 8.150 nan 0.000 0.533 142 G N -0.394 108.403 108.800 -0.005 0.000 2.340 142 G HA2 0.625 4.585 3.960 -0.000 0.000 0.282 142 G HA3 0.625 4.585 3.960 -0.000 0.000 0.282 142 G C -0.043 174.855 174.900 -0.004 0.000 1.312 142 G CA 0.148 45.246 45.100 -0.003 0.000 0.942 142 G HN 1.970 nan 8.290 nan 0.000 0.495 143 G N -1.031 107.771 108.800 0.002 0.000 2.537 143 G HA2 0.725 4.685 3.960 -0.000 0.000 0.308 143 G HA3 0.725 4.685 3.960 -0.000 0.000 0.308 143 G C -0.430 174.468 174.900 -0.002 0.000 1.237 143 G CA 0.157 45.252 45.100 -0.009 0.000 0.968 143 G HN 1.132 nan 8.290 nan 0.000 0.481 144 E N 0.464 120.624 120.200 -0.066 0.000 2.751 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.219 144 E C -2.596 173.886 176.600 -0.198 0.000 1.060 144 E CA -1.701 54.588 56.400 -0.185 0.000 0.893 144 E CB 1.292 30.768 29.700 -0.373 0.000 1.300 144 E HN 0.104 nan 8.360 nan 0.000 0.433 145 P HA -0.007 nan 4.420 nan 0.000 0.274 145 P C -0.042 177.323 177.300 0.109 0.000 1.291 145 P CA -0.268 62.855 63.100 0.039 0.000 0.815 145 P CB 1.002 32.750 31.700 0.079 0.000 0.897 146 V N 4.598 124.512 119.914 0.001 0.000 3.751 146 V HA 0.104 4.224 4.120 -0.000 0.000 0.279 146 V C 0.903 177.087 176.094 0.150 0.000 1.010 146 V CA -0.229 62.124 62.300 0.088 0.000 1.015 146 V CB 0.352 32.175 31.823 -0.001 0.000 1.240 146 V HN 0.353 nan 8.190 nan 0.000 0.438 147 L N 1.705 123.045 121.223 0.194 0.000 2.671 147 L HA 0.372 4.712 4.340 -0.000 0.000 0.188 147 L C 0.887 177.851 176.870 0.157 0.000 1.165 147 L CA 0.150 55.130 54.840 0.233 0.000 0.926 147 L CB -1.191 41.108 42.059 0.399 0.000 1.664 147 L HN 0.552 nan 8.230 nan 0.000 0.512 148 L N -2.500 118.826 121.223 0.172 0.000 2.563 148 L HA 0.442 4.782 4.340 -0.000 0.000 0.150 148 L C 1.080 177.987 176.870 0.062 0.000 1.484 148 L CA 0.471 55.362 54.840 0.085 0.000 3.029 148 L CB -1.003 41.088 42.059 0.053 0.000 2.995 148 L HN 0.867 nan 8.230 nan 0.000 0.944 149 E N -1.538 118.684 120.200 0.037 0.000 1.828 149 E HA 0.298 4.648 4.350 -0.000 0.000 0.253 149 E C 0.297 176.910 176.600 0.022 0.000 1.065 149 E CA 0.566 56.987 56.400 0.034 0.000 1.718 149 E CB -0.622 29.098 29.700 0.033 0.000 3.776 149 E HN 0.811 nan 8.360 nan 0.000 0.951 150 A N 0.000 122.830 122.820 0.017 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.045 52.037 0.014 0.000 0.836 150 A CB 0.000 19.007 19.000 0.012 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486