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 1vqk_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 1.522 121.693 120.200 -0.049 0.000 2.414 2 E HA 0.393 4.743 4.350 0.000 0.000 0.263 2 E C -0.173 176.398 176.600 -0.048 0.000 1.000 2 E CA -0.009 56.358 56.400 -0.055 0.000 0.914 2 E CB 1.037 30.685 29.700 -0.085 0.000 0.948 2 E HN 0.626 nan 8.360 nan 0.000 0.444 3 A N 5.034 127.836 122.820 -0.030 0.000 2.587 3 A HA -0.097 4.223 4.320 0.000 0.000 0.233 3 A C 1.052 178.620 177.584 -0.028 0.000 1.049 3 A CA 0.072 52.097 52.037 -0.019 0.000 0.754 3 A CB 0.294 19.287 19.000 -0.012 0.000 0.977 3 A HN 0.919 nan 8.150 nan 0.000 0.509 4 L N 2.089 123.304 121.223 -0.014 0.000 2.095 4 L HA 0.162 4.502 4.340 0.000 0.000 0.204 4 L C 1.799 178.667 176.870 -0.005 0.000 1.080 4 L CA 1.769 56.602 54.840 -0.012 0.000 0.759 4 L CB -0.210 41.855 42.059 0.011 0.000 0.914 4 L HN 1.281 nan 8.230 nan 0.000 0.439 5 G N -0.835 107.966 108.800 0.003 0.000 2.168 5 G HA2 -0.065 3.895 3.960 0.000 0.000 0.197 5 G HA3 -0.065 3.895 3.960 0.000 0.000 0.197 5 G C 0.045 174.954 174.900 0.015 0.000 0.997 5 G CA 0.046 45.149 45.100 0.006 0.000 0.658 5 G HN 0.817 nan 8.290 nan 0.000 0.513 6 A N -0.640 122.192 122.820 0.020 0.000 2.608 6 A HA 0.643 4.963 4.320 0.000 0.000 0.292 6 A C -1.514 176.087 177.584 0.028 0.000 1.066 6 A CA -0.422 51.630 52.037 0.026 0.000 0.676 6 A CB 1.086 20.108 19.000 0.037 0.000 1.277 6 A HN 0.102 nan 8.150 nan 0.000 0.413 7 D N 0.965 121.382 120.400 0.027 0.000 2.225 7 D HA 0.486 5.126 4.640 0.000 0.000 0.248 7 D C -0.616 175.704 176.300 0.035 0.000 1.096 7 D CA 0.257 54.274 54.000 0.028 0.000 0.863 7 D CB 1.865 42.679 40.800 0.023 0.000 1.156 7 D HN 0.247 nan 8.370 nan 0.000 0.450 8 V N 2.094 122.030 119.914 0.036 0.000 2.495 8 V HA 0.289 4.409 4.120 0.000 0.000 0.298 8 V C 0.400 176.513 176.094 0.033 0.000 1.031 8 V CA -0.670 61.653 62.300 0.039 0.000 0.871 8 V CB 2.018 33.866 31.823 0.042 0.000 0.988 8 V HN 0.456 nan 8.190 nan 0.000 0.432 9 T N 4.253 118.825 114.554 0.031 0.000 2.832 9 T HA 0.288 4.638 4.350 0.000 0.000 0.313 9 T C -0.040 174.671 174.700 0.018 0.000 1.035 9 T CA -0.319 61.795 62.100 0.024 0.000 0.950 9 T CB 0.518 69.400 68.868 0.023 0.000 0.984 9 T HN 0.693 nan 8.240 nan 0.000 0.486 10 Q N 1.554 121.358 119.800 0.007 0.000 2.308 10 Q HA 0.250 4.590 4.340 0.000 0.000 0.313 10 Q C 1.355 177.349 176.000 -0.010 0.000 1.075 10 Q CA 0.466 56.262 55.803 -0.012 0.000 0.995 10 Q CB 0.275 28.985 28.738 -0.046 0.000 1.107 10 Q HN 0.833 nan 8.270 nan 0.000 0.380 11 G N 2.735 111.530 108.800 -0.007 0.000 3.159 11 G HA2 0.310 4.270 3.960 0.000 0.000 0.232 11 G HA3 0.310 4.270 3.960 0.000 0.000 0.232 11 G C -0.196 174.695 174.900 -0.015 0.000 1.116 11 G CA -0.119 44.980 45.100 -0.002 0.000 0.767 11 G HN 0.400 nan 8.290 nan 0.000 0.547 12 L N -0.092 121.111 121.223 -0.033 0.000 2.354 12 L HA 0.663 5.003 4.340 0.000 0.000 0.264 12 L C -0.536 176.297 176.870 -0.062 0.000 1.008 12 L CA -0.986 53.829 54.840 -0.042 0.000 0.819 12 L CB 2.361 44.393 42.059 -0.044 0.000 1.339 12 L HN -0.001 nan 8.230 nan 0.000 0.420 13 E N 0.163 120.331 120.200 -0.053 0.000 2.393 13 E HA 0.344 4.694 4.350 0.000 0.000 0.265 13 E C -1.346 175.224 176.600 -0.050 0.000 0.941 13 E CA -1.169 55.195 56.400 -0.060 0.000 0.801 13 E CB 2.431 32.109 29.700 -0.037 0.000 1.313 13 E HN 0.340 nan 8.360 nan 0.000 0.435 14 K N 0.072 120.446 120.400 -0.043 0.000 2.448 14 K HA 0.115 4.435 4.320 0.000 0.000 0.278 14 K C 0.669 177.259 176.600 -0.016 0.000 1.009 14 K CA 1.321 57.593 56.287 -0.025 0.000 0.995 14 K CB 0.049 32.544 32.500 -0.008 0.000 0.917 14 K HN 0.739 nan 8.250 nan 0.000 0.481 15 G N 2.044 110.836 108.800 -0.014 0.000 2.217 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 15 G C -0.069 174.822 174.900 -0.014 0.000 0.990 15 G CA 0.250 45.343 45.100 -0.011 0.000 0.627 15 G HN 0.639 nan 8.290 nan 0.000 0.522 16 S N 0.563 116.252 115.700 -0.019 0.000 2.572 16 S HA 0.537 5.007 4.470 0.000 0.000 0.279 16 S C 0.482 175.070 174.600 -0.019 0.000 1.341 16 S CA -0.013 58.176 58.200 -0.019 0.000 1.043 16 S CB 0.969 64.155 63.200 -0.024 0.000 0.887 16 S HN 0.436 nan 8.310 nan 0.000 0.516 17 L N 4.421 125.634 121.223 -0.016 0.000 2.272 17 L HA 0.613 4.953 4.340 0.000 0.000 0.289 17 L C 0.045 176.903 176.870 -0.019 0.000 1.032 17 L CA -0.424 54.406 54.840 -0.016 0.000 0.810 17 L CB 0.481 42.533 42.059 -0.012 0.000 1.205 17 L HN 0.623 nan 8.230 nan 0.000 0.422 18 I N -1.210 119.346 120.570 -0.024 0.000 3.108 18 I HA 0.561 4.731 4.170 0.000 0.000 0.312 18 I C -0.133 175.966 176.117 -0.029 0.000 1.095 18 I CA -0.684 60.599 61.300 -0.027 0.000 1.000 18 I CB 2.301 40.279 38.000 -0.037 0.000 1.229 18 I HN 0.233 nan 8.210 nan 0.000 0.454 19 T N 2.170 116.706 114.554 -0.031 0.000 2.884 19 T HA 0.106 4.456 4.350 0.000 0.000 0.298 19 T C -0.366 174.309 174.700 -0.041 0.000 0.998 19 T CA -0.042 62.039 62.100 -0.031 0.000 1.124 19 T CB 0.422 69.274 68.868 -0.027 0.000 0.931 19 T HN 0.645 nan 8.240 nan 0.000 0.531 20 C N 4.771 124.048 119.300 -0.037 0.000 2.168 20 C HA 0.637 5.097 4.460 0.000 0.000 0.333 20 C C 1.239 176.204 174.990 -0.042 0.000 1.106 20 C CA -1.044 57.948 59.018 -0.044 0.000 1.574 20 C CB -2.066 25.651 27.740 -0.039 0.000 2.055 20 C HN 0.946 nan 8.230 nan 0.000 0.473 21 A N 5.094 127.883 122.820 -0.050 0.000 3.004 21 A HA 0.417 4.737 4.320 0.000 0.000 0.252 21 A C 0.237 177.797 177.584 -0.041 0.000 1.802 21 A CA 0.270 52.280 52.037 -0.045 0.000 1.424 21 A CB -0.684 18.282 19.000 -0.057 0.000 1.005 21 A HN 1.006 nan 8.150 nan 0.000 0.631 22 D N -1.762 118.617 120.400 -0.035 0.000 2.838 22 D HA 0.185 4.825 4.640 0.000 0.000 0.334 22 D C -0.333 175.952 176.300 -0.025 0.000 1.315 22 D CA -0.434 53.547 54.000 -0.031 0.000 0.917 22 D CB 0.112 40.889 40.800 -0.038 0.000 1.435 22 D HN -0.007 nan 8.370 nan 0.000 0.517 23 N N -1.083 117.604 118.700 -0.022 0.000 2.458 23 N HA 0.072 4.812 4.740 0.000 0.000 0.274 23 N C 0.485 175.984 175.510 -0.019 0.000 1.242 23 N CA -0.012 53.027 53.050 -0.018 0.000 0.904 23 N CB -0.017 38.462 38.487 -0.014 0.000 1.206 23 N HN 0.505 nan 8.380 nan 0.000 0.510 24 T N -4.429 110.111 114.554 -0.023 0.000 3.055 24 T HA 0.244 4.594 4.350 0.000 0.000 0.265 24 T C 1.465 176.153 174.700 -0.019 0.000 1.111 24 T CA 0.987 63.073 62.100 -0.023 0.000 1.118 24 T CB -0.126 68.725 68.868 -0.028 0.000 0.909 24 T HN 0.414 nan 8.240 nan 0.000 0.501 25 G N 0.880 109.669 108.800 -0.018 0.000 2.211 25 G HA2 0.082 4.042 3.960 0.000 0.000 0.201 25 G HA3 0.082 4.042 3.960 0.000 0.000 0.201 25 G C 0.188 175.078 174.900 -0.017 0.000 0.997 25 G CA -0.239 44.852 45.100 -0.016 0.000 0.652 25 G HN 1.086 nan 8.290 nan 0.000 0.500 26 A N 0.241 123.049 122.820 -0.020 0.000 2.289 26 A HA 0.817 5.137 4.320 0.000 0.000 0.298 26 A C 1.093 178.664 177.584 -0.021 0.000 1.208 26 A CA 0.231 52.255 52.037 -0.021 0.000 0.845 26 A CB 0.544 19.529 19.000 -0.026 0.000 1.125 26 A HN 0.348 nan 8.150 nan 0.000 0.517 27 R N 0.798 121.286 120.500 -0.019 0.000 2.142 27 R HA 0.144 4.484 4.340 0.000 0.000 0.204 27 R C 0.305 176.593 176.300 -0.019 0.000 1.059 27 R CA 0.611 56.700 56.100 -0.018 0.000 1.055 27 R CB 0.416 30.708 30.300 -0.014 0.000 0.976 27 R HN 0.846 nan 8.270 nan 0.000 0.483 28 E N 0.984 121.173 120.200 -0.019 0.000 2.248 28 E HA 0.377 4.727 4.350 0.000 0.000 0.267 28 E C -1.391 175.196 176.600 -0.022 0.000 0.877 28 E CA -0.419 55.969 56.400 -0.020 0.000 0.759 28 E CB 1.441 31.131 29.700 -0.015 0.000 1.182 28 E HN -0.020 nan 8.360 nan 0.000 0.418 29 L N 3.678 124.886 121.223 -0.026 0.000 2.346 29 L HA 0.535 4.875 4.340 0.000 0.000 0.274 29 L C -0.300 176.555 176.870 -0.025 0.000 1.007 29 L CA -0.961 53.863 54.840 -0.028 0.000 0.818 29 L CB 1.876 43.913 42.059 -0.036 0.000 1.284 29 L HN 0.440 nan 8.230 nan 0.000 0.424 30 K N 2.238 122.625 120.400 -0.022 0.000 2.274 30 K HA 0.479 4.799 4.320 0.000 0.000 0.262 30 K C -1.081 175.506 176.600 -0.021 0.000 0.961 30 K CA -0.615 55.660 56.287 -0.020 0.000 0.833 30 K CB 1.891 34.382 32.500 -0.014 0.000 1.102 30 K HN 0.372 nan 8.250 nan 0.000 0.436 31 V N 6.922 126.823 119.914 -0.023 0.000 2.479 31 V HA 0.036 4.156 4.120 0.000 0.000 0.281 31 V C 1.255 177.340 176.094 -0.016 0.000 1.031 31 V CA 0.311 62.597 62.300 -0.024 0.000 1.038 31 V CB 0.623 32.427 31.823 -0.033 0.000 0.981 31 V HN 0.833 nan 8.190 nan 0.000 0.478 32 I N 2.381 122.945 120.570 -0.010 0.000 2.947 32 I HA 0.130 4.300 4.170 0.000 0.000 0.263 32 I C 0.866 176.988 176.117 0.008 0.000 1.130 32 I CA 0.711 62.011 61.300 -0.000 0.000 1.448 32 I CB 0.551 38.553 38.000 0.003 0.000 1.222 32 I HN 0.605 nan 8.210 nan 0.000 0.453 33 S N -0.544 115.164 115.700 0.013 0.000 2.607 33 S HA 0.554 5.024 4.470 0.000 0.000 0.273 33 S C -0.889 173.731 174.600 0.033 0.000 1.148 33 S CA -0.526 57.693 58.200 0.031 0.000 0.833 33 S CB 2.981 66.212 63.200 0.051 0.000 1.130 33 S HN -0.169 nan 8.310 nan 0.000 0.470 34 V N 2.200 122.146 119.914 0.053 0.000 2.409 34 V HA 0.358 4.478 4.120 0.000 0.000 0.291 34 V C -0.314 175.868 176.094 0.145 0.000 1.020 34 V CA -0.682 61.655 62.300 0.062 0.000 0.848 34 V CB 1.058 32.851 31.823 -0.050 0.000 0.990 34 V HN 0.944 nan 8.190 nan 0.000 0.430 35 H N 3.508 122.614 119.070 0.061 0.000 3.001 35 H HA 0.373 4.929 4.556 0.000 0.000 0.334 35 H C 1.361 176.753 175.328 0.107 0.000 1.034 35 H CA 1.836 57.929 56.048 0.074 0.000 1.420 35 H CB 0.776 30.575 29.762 0.062 0.000 1.405 35 H HN 1.035 nan 8.280 nan 0.000 0.593 36 G N 3.008 111.581 108.800 -0.379 0.000 2.196 36 G HA2 -0.345 3.615 3.960 0.000 0.000 0.268 36 G HA3 -0.345 3.615 3.960 0.000 0.000 0.268 36 G C 0.029 174.926 174.900 -0.005 0.000 0.975 36 G CA 0.690 45.672 45.100 -0.196 0.000 0.648 36 G HN 0.746 nan 8.290 nan 0.000 0.538 37 Y N 1.213 121.473 120.300 -0.067 0.000 2.320 37 Y HA 0.617 5.167 4.550 0.000 0.000 0.324 37 Y C 0.249 176.131 175.900 -0.030 0.000 1.190 37 Y CA -0.341 57.742 58.100 -0.030 0.000 1.215 37 Y CB 1.847 40.304 38.460 -0.005 0.000 1.221 37 Y HN 0.351 nan 8.280 nan 0.000 0.486 38 S N 3.704 118.842 115.700 -0.938 0.000 2.649 38 S HA 0.622 5.092 4.470 0.000 0.000 0.274 38 S C -0.255 173.754 174.600 -0.986 0.000 1.176 38 S CA -0.094 57.705 58.200 -0.668 0.000 0.988 38 S CB 0.398 63.403 63.200 -0.325 0.000 1.071 38 S HN 1.160 nan 8.310 nan 0.000 0.478 39 G N 1.751 110.184 108.800 -0.613 0.000 3.182 39 G HA2 0.678 4.638 3.960 0.000 0.000 0.167 39 G HA3 0.678 4.638 3.960 0.000 0.000 0.167 39 G C -0.109 174.719 174.900 -0.120 0.000 1.537 39 G CA 0.005 44.933 45.100 -0.288 0.000 1.046 39 G HN 0.875 nan 8.290 nan 0.000 0.580 40 T N -1.338 113.204 114.554 -0.021 0.000 2.821 40 T HA 0.400 4.750 4.350 0.000 0.000 0.306 40 T C -0.976 173.729 174.700 0.008 0.000 1.313 40 T CA -0.645 61.446 62.100 -0.015 0.000 1.012 40 T CB 1.464 70.328 68.868 -0.007 0.000 1.298 40 T HN 0.512 nan 8.240 nan 0.000 0.502 41 K N 2.333 122.734 120.400 0.002 0.000 2.511 41 K HA -0.082 4.238 4.320 0.000 0.000 0.277 41 K C 0.446 177.056 176.600 0.016 0.000 1.025 41 K CA 0.946 57.237 56.287 0.008 0.000 1.112 41 K CB -0.026 32.476 32.500 0.004 0.000 0.859 41 K HN 0.670 nan 8.250 nan 0.000 0.485 42 N N 0.817 119.529 118.700 0.020 0.000 2.961 42 N HA -0.243 4.497 4.740 0.000 0.000 0.223 42 N C -0.255 175.274 175.510 0.032 0.000 0.866 42 N CA 1.281 54.345 53.050 0.022 0.000 1.030 42 N CB -0.907 37.590 38.487 0.017 0.000 1.037 42 N HN 0.734 nan 8.380 nan 0.000 0.608 43 R N 2.054 122.580 120.500 0.044 0.000 2.347 43 R HA 0.259 4.599 4.340 0.000 0.000 0.304 43 R C 0.242 176.589 176.300 0.077 0.000 1.072 43 R CA -0.214 55.923 56.100 0.063 0.000 0.980 43 R CB 0.296 30.647 30.300 0.085 0.000 0.986 43 R HN 0.133 nan 8.270 nan 0.000 0.448 44 L N 7.440 128.696 121.223 0.055 0.000 2.410 44 L HA 0.272 4.612 4.340 0.000 0.000 0.273 44 L C -1.649 175.247 176.870 0.044 0.000 1.144 44 L CA -2.022 52.843 54.840 0.042 0.000 0.863 44 L CB 0.538 42.607 42.059 0.016 0.000 1.140 44 L HN 0.522 nan 8.230 nan 0.000 0.463 45 P HA 0.030 nan 4.420 nan 0.000 0.264 45 P C -1.019 176.140 177.300 -0.235 0.000 1.193 45 P CA 0.034 63.116 63.100 -0.029 0.000 0.763 45 P CB 0.392 32.131 31.700 0.064 0.000 0.810 46 K N 1.919 122.019 120.400 -0.500 0.000 2.203 46 K HA 0.866 5.186 4.320 0.000 0.000 0.251 46 K C -1.080 175.283 176.600 -0.395 0.000 0.944 46 K CA -1.148 54.930 56.287 -0.348 0.000 0.829 46 K CB 2.202 34.574 32.500 -0.214 0.000 1.125 46 K HN 0.381 nan 8.250 nan 0.000 0.430 47 A N 1.204 123.902 122.820 -0.204 0.000 2.539 47 A HA 0.845 5.165 4.320 0.000 0.000 0.296 47 A C -0.784 176.756 177.584 -0.073 0.000 1.073 47 A CA -0.363 51.591 52.037 -0.139 0.000 0.700 47 A CB 1.986 20.921 19.000 -0.107 0.000 1.296 47 A HN 0.938 nan 8.150 nan 0.000 0.405 48 G N -0.525 108.252 108.800 -0.039 0.000 2.870 48 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 48 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 48 G C -0.844 174.058 174.900 0.003 0.000 1.324 48 G CA -0.928 44.164 45.100 -0.013 0.000 0.808 48 G HN 0.826 nan 8.290 nan 0.000 0.535 49 L N 0.993 122.225 121.223 0.014 0.000 2.678 49 L HA 0.199 4.539 4.340 0.000 0.000 0.285 49 L C 1.738 178.642 176.870 0.057 0.000 1.233 49 L CA 2.060 56.912 54.840 0.021 0.000 0.920 49 L CB 0.346 42.432 42.059 0.046 0.000 1.176 49 L HN 1.466 nan 8.230 nan 0.000 0.495 50 G N 2.328 111.180 108.800 0.088 0.000 2.225 50 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 50 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 50 G C 0.164 175.207 174.900 0.238 0.000 0.988 50 G CA -0.012 45.201 45.100 0.188 0.000 0.625 50 G HN 0.623 nan 8.290 nan 0.000 0.527 51 D N 0.769 121.246 120.400 0.129 0.000 2.341 51 D HA 0.436 5.076 4.640 0.000 0.000 0.245 51 D C 0.477 176.829 176.300 0.087 0.000 1.106 51 D CA 0.115 54.189 54.000 0.125 0.000 0.905 51 D CB 1.354 42.190 40.800 0.060 0.000 1.202 51 D HN 0.420 nan 8.370 nan 0.000 0.426 52 K N 2.060 122.529 120.400 0.114 0.000 2.201 52 K HA 0.487 4.807 4.320 0.000 0.000 0.278 52 K C -0.387 176.231 176.600 0.030 0.000 1.027 52 K CA -0.524 55.758 56.287 -0.009 0.000 0.909 52 K CB 0.555 33.034 32.500 -0.034 0.000 1.062 52 K HN 0.491 nan 8.250 nan 0.000 0.465 53 I N -0.450 120.103 120.570 -0.028 0.000 2.828 53 I HA 0.421 4.591 4.170 0.000 0.000 0.302 53 I C -0.686 175.422 176.117 -0.015 0.000 1.101 53 I CA -0.892 60.407 61.300 -0.002 0.000 1.031 53 I CB 2.345 40.330 38.000 -0.025 0.000 1.231 53 I HN 0.336 nan 8.210 nan 0.000 0.427 54 T N 3.624 118.183 114.554 0.010 0.000 2.845 54 T HA 0.612 4.962 4.350 0.000 0.000 0.288 54 T C -0.146 174.547 174.700 -0.012 0.000 0.980 54 T CA -0.269 61.832 62.100 0.001 0.000 1.071 54 T CB 1.580 70.461 68.868 0.022 0.000 0.941 54 T HN 0.426 nan 8.240 nan 0.000 0.487 55 V N 1.740 121.642 119.914 -0.021 0.000 3.102 55 V HA 0.755 4.875 4.120 0.000 0.000 0.312 55 V C -0.326 175.756 176.094 -0.020 0.000 1.135 55 V CA -0.915 61.371 62.300 -0.024 0.000 1.022 55 V CB 2.465 34.267 31.823 -0.036 0.000 1.056 55 V HN 0.838 nan 8.190 nan 0.000 0.436 56 S N 0.874 116.563 115.700 -0.018 0.000 2.500 56 S HA 0.656 5.126 4.470 0.000 0.000 0.301 56 S C -0.997 173.592 174.600 -0.018 0.000 1.092 56 S CA -0.486 57.705 58.200 -0.015 0.000 1.030 56 S CB 1.656 64.849 63.200 -0.011 0.000 1.031 56 S HN 0.510 nan 8.310 nan 0.000 0.483 57 V N 5.780 125.684 119.914 -0.017 0.000 2.405 57 V HA 0.218 4.338 4.120 0.000 0.000 0.264 57 V C 1.270 177.355 176.094 -0.014 0.000 1.048 57 V CA 0.050 62.339 62.300 -0.018 0.000 0.966 57 V CB 0.547 32.359 31.823 -0.018 0.000 1.015 57 V HN 1.079 nan 8.190 nan 0.000 0.477 58 T N 4.079 118.624 114.554 -0.015 0.000 2.901 58 T HA 0.095 4.445 4.350 0.000 0.000 0.252 58 T C 0.699 175.393 174.700 -0.011 0.000 1.035 58 T CA 0.968 63.061 62.100 -0.012 0.000 1.142 58 T CB 0.107 68.967 68.868 -0.012 0.000 0.869 58 T HN 0.509 nan 8.240 nan 0.000 0.442 59 K N 0.160 120.553 120.400 -0.012 0.000 2.371 59 K HA 0.615 4.935 4.320 0.000 0.000 0.251 59 K C -0.224 176.369 176.600 -0.012 0.000 0.934 59 K CA -0.617 55.663 56.287 -0.011 0.000 0.798 59 K CB 2.416 34.910 32.500 -0.010 0.000 1.204 59 K HN 0.345 nan 8.250 nan 0.000 0.427 60 G N 0.201 108.994 108.800 -0.011 0.000 2.350 60 G HA2 -0.019 3.941 3.960 0.000 0.000 0.276 60 G HA3 -0.019 3.941 3.960 0.000 0.000 0.276 60 G C -0.884 174.010 174.900 -0.010 0.000 1.313 60 G CA -0.724 44.369 45.100 -0.011 0.000 0.903 60 G HN 0.576 nan 8.290 nan 0.000 0.490 61 T N -0.292 114.256 114.554 -0.010 0.000 2.926 61 T HA 0.478 4.828 4.350 0.000 0.000 0.307 61 T C -1.184 173.510 174.700 -0.009 0.000 1.059 61 T CA -0.201 61.893 62.100 -0.009 0.000 1.122 61 T CB 1.567 70.429 68.868 -0.009 0.000 0.972 61 T HN 0.214 nan 8.240 nan 0.000 0.545 62 P HA -0.157 nan 4.420 nan 0.000 0.216 62 P C 1.683 178.978 177.300 -0.008 0.000 1.157 62 P CA 1.097 64.193 63.100 -0.007 0.000 0.880 62 P CB 0.080 31.776 31.700 -0.006 0.000 0.791 63 E N -1.344 118.852 120.200 -0.008 0.000 2.110 63 E HA -0.146 4.204 4.350 0.000 0.000 0.193 63 E C 1.895 178.489 176.600 -0.010 0.000 0.988 63 E CA 1.207 57.602 56.400 -0.008 0.000 0.804 63 E CB -0.565 29.130 29.700 -0.008 0.000 0.745 63 E HN 0.277 nan 8.360 nan 0.000 0.458 64 M N 0.010 119.603 119.600 -0.011 0.000 2.248 64 M HA 0.005 4.485 4.480 0.000 0.000 0.265 64 M C 1.219 177.511 176.300 -0.013 0.000 1.079 64 M CA 0.258 55.550 55.300 -0.013 0.000 1.150 64 M CB -0.677 31.914 32.600 -0.015 0.000 1.366 64 M HN -0.074 nan 8.290 nan 0.000 0.433 65 R N 1.425 121.919 120.500 -0.011 0.000 2.538 65 R HA -0.146 4.194 4.340 0.000 0.000 0.273 65 R C 0.367 176.662 176.300 -0.010 0.000 0.967 65 R CA 0.895 56.989 56.100 -0.010 0.000 1.101 65 R CB 0.230 30.524 30.300 -0.009 0.000 0.908 65 R HN 0.355 nan 8.270 nan 0.000 0.411 66 R N 0.450 120.944 120.500 -0.010 0.000 3.977 66 R HA -0.258 4.082 4.340 0.000 0.000 0.428 66 R C -0.351 175.943 176.300 -0.009 0.000 1.079 66 R CA 1.593 57.688 56.100 -0.009 0.000 1.269 66 R CB -1.011 29.285 30.300 -0.007 0.000 1.856 66 R HN 0.733 nan 8.270 nan 0.000 0.551 67 Q N 0.913 120.706 119.800 -0.011 0.000 2.352 67 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 67 Q C -0.286 175.706 176.000 -0.013 0.000 0.976 67 Q CA 0.004 55.800 55.803 -0.012 0.000 0.881 67 Q CB 1.452 30.182 28.738 -0.014 0.000 1.235 67 Q HN -0.059 nan 8.270 nan 0.000 0.419 68 V N 5.538 125.446 119.914 -0.011 0.000 2.334 68 V HA 0.309 4.429 4.120 0.000 0.000 0.267 68 V C -0.056 176.029 176.094 -0.015 0.000 1.040 68 V CA -0.079 62.214 62.300 -0.011 0.000 0.866 68 V CB 0.115 31.934 31.823 -0.005 0.000 1.019 68 V HN 0.558 nan 8.190 nan 0.000 0.468 69 L N 3.337 124.546 121.223 -0.022 0.000 2.257 69 L HA 0.675 5.015 4.340 0.000 0.000 0.257 69 L C -0.091 176.756 176.870 -0.039 0.000 1.033 69 L CA -0.859 53.962 54.840 -0.031 0.000 0.835 69 L CB 2.179 44.216 42.059 -0.036 0.000 1.398 69 L HN 0.415 nan 8.230 nan 0.000 0.429 70 E N -0.044 120.123 120.200 -0.054 0.000 2.242 70 E HA 0.747 5.097 4.350 0.000 0.000 0.275 70 E C -1.088 175.451 176.600 -0.103 0.000 1.002 70 E CA -0.374 55.981 56.400 -0.075 0.000 0.841 70 E CB 1.928 31.574 29.700 -0.091 0.000 1.109 70 E HN 0.637 nan 8.360 nan 0.000 0.394 71 A N 1.990 124.734 122.820 -0.127 0.000 2.588 71 A HA 0.649 4.968 4.320 0.000 0.000 0.290 71 A C -1.648 175.804 177.584 -0.220 0.000 1.136 71 A CA -0.597 51.345 52.037 -0.159 0.000 0.681 71 A CB 1.593 20.524 19.000 -0.115 0.000 1.282 71 A HN 0.355 nan 8.150 nan 0.000 0.421 72 V N 0.644 120.403 119.914 -0.258 0.000 2.577 72 V HA 0.413 4.533 4.120 0.000 0.000 0.303 72 V C -0.441 175.543 176.094 -0.184 0.000 1.042 72 V CA -0.613 61.495 62.300 -0.320 0.000 0.872 72 V CB 1.742 33.188 31.823 -0.629 0.000 0.998 72 V HN 0.734 nan 8.190 nan 0.000 0.423 73 V N 5.943 125.788 119.914 -0.115 0.000 2.439 73 V HA 0.116 4.236 4.120 0.000 0.000 0.271 73 V C 0.883 176.920 176.094 -0.094 0.000 1.040 73 V CA 0.319 62.564 62.300 -0.091 0.000 1.002 73 V CB 1.178 32.966 31.823 -0.058 0.000 1.000 73 V HN 0.731 nan 8.190 nan 0.000 0.477 74 V N 5.305 125.133 119.914 -0.144 0.000 3.523 74 V HA 0.263 4.383 4.120 0.000 0.000 0.255 74 V C 0.807 176.667 176.094 -0.391 0.000 1.226 74 V CA 0.756 62.942 62.300 -0.189 0.000 1.092 74 V CB -0.001 31.724 31.823 -0.163 0.000 0.817 74 V HN 0.838 nan 8.190 nan 0.000 0.458 75 R N 0.486 120.738 120.500 -0.414 0.000 2.668 75 R HA 0.652 4.992 4.340 0.000 0.000 0.272 75 R C -1.381 174.744 176.300 -0.291 0.000 1.019 75 R CA -0.544 55.128 56.100 -0.714 0.000 0.894 75 R CB 2.295 32.170 30.300 -0.709 0.000 1.228 75 R HN 0.400 nan 8.270 nan 0.000 0.460 76 Q N 0.722 120.458 119.800 -0.107 0.000 2.435 76 Q HA 0.428 4.768 4.340 0.000 0.000 0.282 76 Q C -0.395 175.716 176.000 0.185 0.000 1.020 76 Q CA -1.058 54.775 55.803 0.051 0.000 0.820 76 Q CB 2.105 30.864 28.738 0.035 0.000 1.436 76 Q HN 0.469 nan 8.270 nan 0.000 0.395 77 R N 0.286 120.854 120.500 0.114 0.000 2.119 77 R HA 0.039 4.379 4.340 0.000 0.000 0.222 77 R C 0.159 176.509 176.300 0.084 0.000 1.088 77 R CA 0.596 56.759 56.100 0.106 0.000 0.984 77 R CB 0.012 30.349 30.300 0.062 0.000 0.884 77 R HN 0.416 nan 8.270 nan 0.000 0.447 78 K N 2.106 122.547 120.400 0.070 0.000 2.368 78 K HA 0.109 4.429 4.320 0.000 0.000 0.282 78 K C -2.452 174.188 176.600 0.066 0.000 1.035 78 K CA -2.094 54.224 56.287 0.051 0.000 0.973 78 K CB 0.685 33.207 32.500 0.036 0.000 0.957 78 K HN -0.230 nan 8.250 nan 0.000 0.474 79 P HA 0.061 nan 4.420 nan 0.000 0.269 79 P C -0.695 176.632 177.300 0.046 0.000 1.217 79 P CA 0.015 63.137 63.100 0.036 0.000 0.783 79 P CB 0.344 32.052 31.700 0.013 0.000 0.898 80 I N -2.075 118.523 120.570 0.047 0.000 2.934 80 I HA 0.700 4.870 4.170 0.000 0.000 0.306 80 I C -0.695 175.440 176.117 0.030 0.000 1.110 80 I CA -1.543 59.787 61.300 0.050 0.000 1.019 80 I CB 2.869 40.917 38.000 0.080 0.000 1.227 80 I HN 0.109 nan 8.210 nan 0.000 0.434 81 R N 3.269 123.785 120.500 0.027 0.000 2.445 81 R HA 0.578 4.918 4.340 0.000 0.000 0.308 81 R C -0.914 175.397 176.300 0.019 0.000 0.961 81 R CA -0.644 55.467 56.100 0.017 0.000 0.862 81 R CB 1.574 31.883 30.300 0.014 0.000 1.144 81 R HN 0.773 nan 8.270 nan 0.000 0.447 82 R N 3.949 124.457 120.500 0.013 0.000 2.573 82 R HA 0.250 4.590 4.340 0.000 0.000 0.272 82 R C -1.739 174.567 176.300 0.009 0.000 1.009 82 R CA -2.011 54.096 56.100 0.013 0.000 1.059 82 R CB 1.027 31.333 30.300 0.010 0.000 1.112 82 R HN 0.478 nan 8.270 nan 0.000 0.517 83 P HA -0.254 nan 4.420 nan 0.000 0.218 83 P C 0.419 177.722 177.300 0.004 0.000 1.150 83 P CA 1.522 64.626 63.100 0.006 0.000 0.841 83 P CB 0.101 31.805 31.700 0.006 0.000 0.784 84 D N -2.130 118.271 120.400 0.002 0.000 2.328 84 D HA 0.027 4.667 4.640 0.000 0.000 0.226 84 D C 1.405 177.704 176.300 -0.001 0.000 1.066 84 D CA 0.758 54.758 54.000 0.000 0.000 0.861 84 D CB -0.596 40.203 40.800 -0.001 0.000 0.912 84 D HN 0.262 nan 8.370 nan 0.000 0.521 85 G N 0.068 108.869 108.800 0.000 0.000 2.241 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 85 G C 0.546 175.444 174.900 -0.003 0.000 0.998 85 G CA 0.378 45.478 45.100 -0.000 0.000 0.621 85 G HN 0.471 nan 8.290 nan 0.000 0.519 86 T N 3.359 117.910 114.554 -0.006 0.000 2.930 86 T HA 0.504 4.854 4.350 0.000 0.000 0.306 86 T C 0.624 175.316 174.700 -0.013 0.000 1.045 86 T CA -0.026 62.067 62.100 -0.012 0.000 1.134 86 T CB 0.957 69.814 68.868 -0.017 0.000 0.961 86 T HN 0.326 nan 8.240 nan 0.000 0.545 87 R N 1.668 122.157 120.500 -0.019 0.000 2.486 87 R HA 0.650 4.990 4.340 0.000 0.000 0.286 87 R C -0.804 175.470 176.300 -0.044 0.000 0.999 87 R CA -0.665 55.423 56.100 -0.019 0.000 0.993 87 R CB 1.158 31.448 30.300 -0.015 0.000 1.084 87 R HN 0.382 nan 8.270 nan 0.000 0.487 88 V N 2.729 122.614 119.914 -0.049 0.000 2.656 88 V HA 0.501 4.621 4.120 0.000 0.000 0.307 88 V C -0.344 175.669 176.094 -0.135 0.000 1.051 88 V CA -0.865 61.362 62.300 -0.122 0.000 0.893 88 V CB 2.143 33.896 31.823 -0.116 0.000 0.999 88 V HN 0.768 nan 8.190 nan 0.000 0.426 89 K N 3.004 123.250 120.400 -0.258 0.000 2.527 89 K HA 0.748 5.068 4.320 0.000 0.000 0.260 89 K C -1.739 174.650 176.600 -0.351 0.000 0.937 89 K CA -0.733 55.455 56.287 -0.166 0.000 0.826 89 K CB 2.189 34.663 32.500 -0.043 0.000 1.359 89 K HN 0.282 nan 8.250 nan 0.000 0.434 90 F N 0.716 120.667 119.950 0.002 0.000 2.461 90 F HA 0.281 4.808 4.527 -0.000 0.000 0.332 90 F C 1.877 177.677 175.800 0.000 0.000 1.073 90 F CA -0.858 57.143 58.000 0.002 0.000 1.017 90 F CB 1.046 40.047 39.000 0.002 0.000 1.301 90 F HN 0.764 nan 8.300 nan 0.000 0.492 91 E N 0.330 120.653 120.200 0.205 0.000 2.208 91 E HA -0.117 4.233 4.350 0.000 0.000 0.193 91 E C -0.358 176.299 176.600 0.095 0.000 0.988 91 E CA 1.101 57.566 56.400 0.108 0.000 0.828 91 E CB -0.082 29.669 29.700 0.085 0.000 0.763 91 E HN 0.776 nan 8.360 nan 0.000 0.478 92 D N -1.317 119.152 120.400 0.116 0.000 2.812 92 D HA 0.154 4.794 4.640 0.000 0.000 0.318 92 D C -0.723 175.600 176.300 0.037 0.000 1.234 92 D CA -0.732 53.304 54.000 0.060 0.000 0.989 92 D CB -0.001 40.818 40.800 0.032 0.000 1.442 92 D HN -0.204 nan 8.370 nan 0.000 0.537 93 N N -0.618 118.083 118.700 0.001 0.000 2.392 93 N HA 0.667 5.407 4.740 0.000 0.000 0.283 93 N C -1.022 174.456 175.510 -0.054 0.000 1.003 93 N CA -0.382 52.651 53.050 -0.030 0.000 0.892 93 N CB 1.806 40.282 38.487 -0.019 0.000 1.193 93 N HN 0.649 nan 8.380 nan 0.000 0.487 94 A N 0.813 123.577 122.820 -0.093 0.000 2.572 94 A HA 0.916 5.236 4.320 0.000 0.000 0.295 94 A C -1.391 176.126 177.584 -0.110 0.000 1.072 94 A CA -0.620 51.361 52.037 -0.093 0.000 0.691 94 A CB 1.707 20.648 19.000 -0.097 0.000 1.291 94 A HN 0.663 nan 8.150 nan 0.000 0.404 95 A N 0.009 122.773 122.820 -0.095 0.000 2.566 95 A HA 0.801 5.121 4.320 0.000 0.000 0.292 95 A C -1.454 176.070 177.584 -0.100 0.000 1.112 95 A CA -0.525 51.449 52.037 -0.105 0.000 0.707 95 A CB 1.452 20.395 19.000 -0.096 0.000 1.302 95 A HN 1.510 nan 8.150 nan 0.000 0.409 96 V N 1.915 121.757 119.914 -0.120 0.000 2.487 96 V HA 0.333 4.453 4.120 0.000 0.000 0.298 96 V C -0.062 175.958 176.094 -0.124 0.000 1.028 96 V CA -0.333 61.900 62.300 -0.111 0.000 0.860 96 V CB 1.457 33.212 31.823 -0.113 0.000 0.991 96 V HN 0.748 nan 8.190 nan 0.000 0.427 97 I N 4.677 125.190 120.570 -0.095 0.000 2.710 97 I HA 0.176 4.346 4.170 0.000 0.000 0.286 97 I C -0.099 175.954 176.117 -0.106 0.000 1.181 97 I CA 0.578 61.822 61.300 -0.093 0.000 1.430 97 I CB 0.902 38.862 38.000 -0.066 0.000 1.367 97 I HN 0.282 nan 8.210 nan 0.000 0.577 98 V N 5.331 125.173 119.914 -0.120 0.000 2.925 98 V HA 0.241 4.361 4.120 0.000 0.000 0.311 98 V C -0.580 175.457 176.094 -0.095 0.000 1.104 98 V CA -0.679 61.545 62.300 -0.126 0.000 0.954 98 V CB 2.431 34.129 31.823 -0.209 0.000 1.022 98 V HN 0.911 nan 8.190 nan 0.000 0.427 99 D N 1.486 121.842 120.400 -0.072 0.000 2.478 99 D HA 0.129 4.769 4.640 0.000 0.000 0.274 99 D C 0.927 177.195 176.300 -0.052 0.000 1.234 99 D CA -0.275 53.694 54.000 -0.052 0.000 1.069 99 D CB 0.434 41.213 40.800 -0.034 0.000 1.113 99 D HN 0.582 nan 8.370 nan 0.000 0.571 100 E N -1.330 118.849 120.200 -0.036 0.000 2.401 100 E HA -0.141 4.209 4.350 0.000 0.000 0.199 100 E C 0.346 176.933 176.600 -0.021 0.000 1.023 100 E CA 0.561 56.943 56.400 -0.030 0.000 0.859 100 E CB -0.006 29.684 29.700 -0.016 0.000 0.780 100 E HN 0.301 nan 8.360 nan 0.000 0.523 101 N N 0.496 119.186 118.700 -0.015 0.000 2.203 101 N HA 0.010 4.750 4.740 0.000 0.000 0.207 101 N C -0.609 174.910 175.510 0.015 0.000 1.130 101 N CA 0.303 53.355 53.050 0.003 0.000 0.861 101 N CB 0.809 39.299 38.487 0.005 0.000 1.005 101 N HN 0.173 nan 8.380 nan 0.000 0.507 102 E N -0.039 120.155 120.200 -0.012 0.000 3.413 102 E HA -0.132 4.218 4.350 0.000 0.000 0.300 102 E C -1.084 175.509 176.600 -0.013 0.000 0.891 102 E CA 0.545 56.935 56.400 -0.016 0.000 1.050 102 E CB -1.204 28.568 29.700 0.121 0.000 1.534 102 E HN 0.330 nan 8.360 nan 0.000 0.436 103 D N 1.694 122.084 120.400 -0.016 0.000 2.256 103 D HA 0.186 4.826 4.640 0.000 0.000 0.250 103 D C -2.061 174.216 176.300 -0.038 0.000 1.093 103 D CA -1.514 52.479 54.000 -0.012 0.000 0.882 103 D CB 0.983 41.781 40.800 -0.005 0.000 1.185 103 D HN -0.069 nan 8.370 nan 0.000 0.437 104 P HA 0.014 nan 4.420 nan 0.000 0.265 104 P C 0.552 177.828 177.300 -0.040 0.000 1.193 104 P CA -0.065 63.005 63.100 -0.050 0.000 0.765 104 P CB 1.265 32.941 31.700 -0.040 0.000 0.823 105 R N 2.786 123.259 120.500 -0.046 0.000 2.115 105 R HA 0.006 4.346 4.340 0.000 0.000 0.226 105 R C 1.296 177.579 176.300 -0.029 0.000 1.100 105 R CA 1.116 57.195 56.100 -0.036 0.000 0.980 105 R CB -0.464 29.812 30.300 -0.039 0.000 0.875 105 R HN 0.636 nan 8.270 nan 0.000 0.445 106 G N -1.371 107.410 108.800 -0.031 0.000 2.563 106 G HA2 0.097 4.057 3.960 0.000 0.000 0.283 106 G HA3 0.097 4.057 3.960 0.000 0.000 0.283 106 G C 0.139 175.027 174.900 -0.020 0.000 1.309 106 G CA -0.272 44.813 45.100 -0.025 0.000 1.022 106 G HN 0.141 nan 8.290 nan 0.000 0.501 107 T N -0.384 114.160 114.554 -0.016 0.000 3.000 107 T HA 0.225 4.575 4.350 0.000 0.000 0.248 107 T C 0.400 175.094 174.700 -0.010 0.000 1.034 107 T CA 0.608 62.701 62.100 -0.011 0.000 1.060 107 T CB 0.036 68.898 68.868 -0.009 0.000 0.983 107 T HN 0.547 nan 8.240 nan 0.000 0.482 108 E N 0.703 120.895 120.200 -0.012 0.000 2.314 108 E HA 0.512 4.862 4.350 0.000 0.000 0.272 108 E C -1.333 175.259 176.600 -0.014 0.000 0.884 108 E CA -0.551 55.843 56.400 -0.010 0.000 0.753 108 E CB 2.473 32.169 29.700 -0.007 0.000 1.213 108 E HN 0.135 nan 8.360 nan 0.000 0.432 109 L N 1.984 123.199 121.223 -0.013 0.000 2.343 109 L HA 0.480 4.820 4.340 0.000 0.000 0.275 109 L C -0.144 176.718 176.870 -0.013 0.000 1.056 109 L CA -0.773 54.057 54.840 -0.018 0.000 0.804 109 L CB 0.941 42.989 42.059 -0.017 0.000 1.203 109 L HN 0.333 nan 8.230 nan 0.000 0.440 110 K N 1.730 122.120 120.400 -0.017 0.000 2.307 110 K HA 0.666 4.986 4.320 0.000 0.000 0.263 110 K C -0.018 176.577 176.600 -0.008 0.000 0.973 110 K CA -0.426 55.855 56.287 -0.010 0.000 0.846 110 K CB 1.881 34.374 32.500 -0.012 0.000 1.100 110 K HN 0.827 nan 8.250 nan 0.000 0.438 111 G N 3.481 112.284 108.800 0.005 0.000 2.712 111 G HA2 -0.162 3.798 3.960 0.000 0.000 0.683 111 G HA3 -0.162 3.798 3.960 0.000 0.000 0.683 111 G C -2.849 172.067 174.900 0.027 0.000 1.320 111 G CA -1.179 43.933 45.100 0.019 0.000 0.847 111 G HN 0.430 nan 8.290 nan 0.000 0.553 112 P HA 0.633 nan 4.420 nan 0.000 0.274 112 P C -0.113 177.214 177.300 0.045 0.000 1.246 112 P CA -0.199 62.960 63.100 0.098 0.000 0.795 112 P CB 0.933 32.749 31.700 0.193 0.000 1.006 113 I N -0.504 120.105 120.570 0.064 0.000 2.769 113 I HA 0.412 4.582 4.170 0.000 0.000 0.298 113 I C 0.059 176.233 176.117 0.095 0.000 1.128 113 I CA -1.430 59.860 61.300 -0.016 0.000 1.031 113 I CB 2.253 40.248 38.000 -0.007 0.000 1.235 113 I HN 0.321 nan 8.210 nan 0.000 0.423 114 A N 4.319 127.176 122.820 0.062 0.000 2.440 114 A HA 0.266 4.586 4.320 0.000 0.000 0.251 114 A C 1.395 179.052 177.584 0.122 0.000 1.089 114 A CA -0.305 51.862 52.037 0.218 0.000 0.779 114 A CB 0.269 19.400 19.000 0.219 0.000 1.022 114 A HN 0.974 nan 8.150 nan 0.000 0.492 115 R N 1.625 122.194 120.500 0.115 0.000 2.103 115 R HA -0.229 4.111 4.340 0.000 0.000 0.242 115 R C 0.862 177.196 176.300 0.056 0.000 1.142 115 R CA 2.175 58.318 56.100 0.071 0.000 0.960 115 R CB -0.463 29.871 30.300 0.057 0.000 0.858 115 R HN 0.719 nan 8.270 nan 0.000 0.439 116 E N 0.955 121.193 120.200 0.063 0.000 2.118 116 E HA -0.122 4.228 4.350 0.000 0.000 0.195 116 E C 2.055 178.677 176.600 0.038 0.000 0.992 116 E CA 1.600 58.025 56.400 0.042 0.000 0.804 116 E CB -0.076 29.655 29.700 0.052 0.000 0.741 116 E HN 0.197 nan 8.360 nan 0.000 0.458 117 V N 0.775 120.731 119.914 0.070 0.000 2.453 117 V HA -0.204 3.916 4.120 0.000 0.000 0.247 117 V C 2.195 178.364 176.094 0.125 0.000 1.048 117 V CA 1.572 63.945 62.300 0.121 0.000 1.049 117 V CB -0.765 31.130 31.823 0.120 0.000 0.672 117 V HN 0.351 nan 8.190 nan 0.000 0.457 118 A N -0.459 122.409 122.820 0.081 0.000 1.902 118 A HA -0.315 4.005 4.320 0.000 0.000 0.217 118 A C 2.278 179.878 177.584 0.026 0.000 1.181 118 A CA 2.133 54.210 52.037 0.067 0.000 0.623 118 A CB -0.590 18.440 19.000 0.050 0.000 0.818 118 A HN 0.578 nan 8.150 nan 0.000 0.443 119 Q N -0.631 119.167 119.800 -0.003 0.000 2.096 119 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 119 Q C 2.355 178.290 176.000 -0.109 0.000 0.982 119 Q CA 1.884 57.663 55.803 -0.040 0.000 0.850 119 Q CB -0.141 28.575 28.738 -0.036 0.000 0.901 119 Q HN 0.687 nan 8.270 nan 0.000 0.422 120 R N -0.967 119.416 120.500 -0.195 0.000 2.062 120 R HA -0.036 4.304 4.340 0.000 0.000 0.229 120 R C -0.013 175.899 176.300 -0.647 0.000 1.128 120 R CA 0.900 56.708 56.100 -0.487 0.000 0.960 120 R CB 0.169 30.043 30.300 -0.710 0.000 0.855 120 R HN 0.109 nan 8.270 nan 0.000 0.432 121 F N -0.306 119.639 119.950 -0.008 0.000 2.363 121 F HA 0.331 4.858 4.527 -0.000 0.000 0.366 121 F C 1.203 176.997 175.800 -0.011 0.000 1.083 121 F CA -0.700 57.292 58.000 -0.013 0.000 1.176 121 F CB 1.403 40.391 39.000 -0.021 0.000 1.432 121 F HN 0.081 nan 8.300 nan 0.000 0.482 122 G N 0.976 109.828 108.800 0.086 0.000 2.446 122 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 122 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 122 G C 1.793 176.732 174.900 0.065 0.000 1.168 122 G CA 1.267 46.401 45.100 0.057 0.000 0.771 122 G HN 0.573 nan 8.290 nan 0.000 0.551 123 S N 0.148 115.892 115.700 0.073 0.000 2.399 123 S HA -0.081 4.389 4.470 0.000 0.000 0.231 123 S C 2.240 176.868 174.600 0.048 0.000 1.022 123 S CA 1.351 59.581 58.200 0.051 0.000 0.983 123 S CB -0.381 62.845 63.200 0.044 0.000 0.803 123 S HN 0.119 nan 8.310 nan 0.000 0.480 124 V N 2.359 122.319 119.914 0.077 0.000 2.358 124 V HA -0.075 4.045 4.120 0.000 0.000 0.246 124 V C 3.117 179.237 176.094 0.045 0.000 1.047 124 V CA 1.558 63.887 62.300 0.047 0.000 1.035 124 V CB -1.430 30.429 31.823 0.060 0.000 0.658 124 V HN 0.656 nan 8.190 nan 0.000 0.452 125 A N 0.713 123.572 122.820 0.066 0.000 1.883 125 A HA -0.181 4.139 4.320 0.000 0.000 0.217 125 A C 2.151 179.754 177.584 0.031 0.000 1.186 125 A CA 1.918 53.984 52.037 0.048 0.000 0.624 125 A CB -0.816 18.214 19.000 0.049 0.000 0.822 125 A HN 0.708 nan 8.150 nan 0.000 0.444 126 S N -1.063 114.655 115.700 0.029 0.000 3.120 126 S HA 0.491 4.961 4.470 0.000 0.000 0.259 126 S C 0.659 175.268 174.600 0.014 0.000 1.191 126 S CA 0.549 58.761 58.200 0.020 0.000 1.257 126 S CB -0.204 63.007 63.200 0.018 0.000 0.964 126 S HN 1.125 nan 8.310 nan 0.000 0.473 127 A N -0.280 122.548 122.820 0.013 0.000 2.533 127 A HA 0.744 5.064 4.320 0.000 0.000 0.180 127 A C 0.844 178.432 177.584 0.006 0.000 1.566 127 A CA 0.251 52.292 52.037 0.006 0.000 1.153 127 A CB -0.334 18.666 19.000 0.001 0.000 1.462 127 A HN 0.912 nan 8.150 nan 0.000 0.523 128 A N 0.158 122.985 122.820 0.011 0.000 2.425 128 A HA 0.516 4.836 4.320 0.000 0.000 0.249 128 A C 1.005 178.598 177.584 0.015 0.000 1.084 128 A CA 0.896 52.941 52.037 0.013 0.000 0.781 128 A CB 0.168 19.180 19.000 0.020 0.000 1.019 128 A HN 0.224 nan 8.150 nan 0.000 0.490 129 T N 1.451 116.014 114.554 0.015 0.000 3.034 129 T HA 0.244 4.594 4.350 0.000 0.000 0.248 129 T C 0.385 175.098 174.700 0.023 0.000 1.040 129 T CA 0.922 63.031 62.100 0.016 0.000 1.107 129 T CB -0.126 68.750 68.868 0.013 0.000 0.932 129 T HN 0.615 nan 8.240 nan 0.000 0.474 130 M N 1.409 121.027 119.600 0.030 0.000 2.204 130 M HA 0.502 4.982 4.480 0.000 0.000 0.293 130 M C -1.594 174.739 176.300 0.055 0.000 0.994 130 M CA -0.351 54.974 55.300 0.041 0.000 0.925 130 M CB 2.869 35.498 32.600 0.048 0.000 1.577 130 M HN -0.031 nan 8.290 nan 0.000 0.439 131 I N 3.832 124.436 120.570 0.057 0.000 2.410 131 I HA 0.558 4.728 4.170 0.000 0.000 0.286 131 I C -0.575 175.590 176.117 0.080 0.000 1.009 131 I CA -0.802 60.541 61.300 0.070 0.000 1.111 131 I CB 1.541 39.572 38.000 0.052 0.000 1.262 131 I HN 0.391 nan 8.210 nan 0.000 0.443 132 V N 0.000 119.988 119.914 0.123 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.361 62.300 0.101 0.000 1.235 132 V CB 0.000 31.884 31.823 0.101 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556