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 2qbd_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -0.848 113.705 114.554 -0.001 0.000 2.813 2 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 2 T C 1.413 176.113 174.700 -0.001 0.000 1.036 2 T CA 0.164 62.264 62.100 -0.001 0.000 1.044 2 T CB 0.515 69.382 68.868 -0.001 0.000 0.993 2 T HN 1.277 nan 8.240 nan 0.000 0.535 3 V N 2.082 121.996 119.914 -0.001 0.000 2.233 3 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 3 V C 2.815 178.908 176.094 -0.000 0.000 1.050 3 V CA 2.381 64.681 62.300 -0.000 0.000 1.010 3 V CB -1.442 30.380 31.823 -0.000 0.000 0.637 3 V HN 0.896 nan 8.190 nan 0.000 0.444 4 N N -0.220 118.480 118.700 -0.000 0.000 2.096 4 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 4 N C 1.911 177.421 175.510 -0.000 0.000 1.017 4 N CA 1.870 54.919 53.050 -0.000 0.000 0.870 4 N CB -0.276 38.211 38.487 -0.000 0.000 1.024 4 N HN 0.611 nan 8.380 nan 0.000 0.434 5 Q N -0.136 119.664 119.800 -0.000 0.000 1.993 5 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 5 Q C 2.176 178.176 176.000 -0.000 0.000 0.984 5 Q CA 1.151 56.953 55.803 -0.000 0.000 0.837 5 Q CB -0.324 28.413 28.738 -0.000 0.000 0.902 5 Q HN 0.414 nan 8.270 nan 0.000 0.423 6 L N 0.372 121.595 121.223 -0.000 0.000 2.081 6 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 6 L C 2.414 179.284 176.870 -0.000 0.000 1.080 6 L CA 0.778 55.618 54.840 -0.000 0.000 0.754 6 L CB -0.597 41.462 42.059 -0.000 0.000 0.893 6 L HN 0.105 nan 8.230 nan 0.000 0.433 7 V N -0.311 119.603 119.914 -0.000 0.000 2.343 7 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 7 V C 2.527 178.621 176.094 -0.000 0.000 1.051 7 V CA 1.777 64.077 62.300 -0.000 0.000 1.036 7 V CB -0.631 31.192 31.823 -0.000 0.000 0.654 7 V HN 0.428 nan 8.190 nan 0.000 0.451 8 R N -0.044 120.456 120.500 -0.000 0.000 2.153 8 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 8 R C 0.775 177.075 176.300 0.000 0.000 1.072 8 R CA 0.601 56.701 56.100 -0.000 0.000 0.990 8 R CB 0.127 30.427 30.300 -0.000 0.000 0.889 8 R HN 0.173 nan 8.270 nan 0.000 0.452 9 K N 0.401 120.801 120.400 -0.000 0.000 2.896 9 K HA 0.262 4.582 4.320 -0.000 0.000 0.228 9 K C -2.832 173.768 176.600 -0.000 0.000 1.151 9 K CA -2.318 53.969 56.287 -0.000 0.000 1.035 9 K CB 0.959 33.459 32.500 -0.000 0.000 1.263 9 K HN -0.238 nan 8.250 nan 0.000 0.574 10 P HA 0.018 nan 4.420 nan 0.000 0.271 10 P C -0.556 176.744 177.300 -0.000 0.000 1.228 10 P CA -0.091 63.009 63.100 -0.000 0.000 0.797 10 P CB 0.469 32.169 31.700 0.000 0.000 0.914 11 R N 0.702 121.202 120.500 -0.000 0.000 2.401 11 R HA 0.391 4.731 4.340 -0.000 0.000 0.299 11 R C -0.024 176.276 176.300 -0.000 0.000 1.064 11 R CA -0.114 55.986 56.100 -0.000 0.000 1.000 11 R CB 0.016 30.315 30.300 -0.001 0.000 0.973 11 R HN 0.475 nan 8.270 nan 0.000 0.438 12 A N 4.988 127.808 122.820 -0.000 0.000 2.328 12 A HA 0.313 4.633 4.320 -0.000 0.000 0.284 12 A C 0.873 178.457 177.584 -0.000 0.000 1.160 12 A CA -0.690 51.347 52.037 -0.000 0.000 0.818 12 A CB 0.607 19.607 19.000 0.000 0.000 1.087 12 A HN 0.639 nan 8.150 nan 0.000 0.504 13 R N 1.790 122.290 120.500 -0.000 0.000 0.578 13 R HA 0.318 4.658 4.340 -0.000 0.000 0.048 13 R C -0.223 176.077 176.300 -0.000 0.000 0.480 13 R CA 0.289 56.389 56.100 -0.000 0.000 2.166 13 R CB -0.769 29.532 30.300 -0.000 0.000 0.498 13 R HN 0.787 nan 8.270 nan 0.000 0.803 14 K N -0.095 120.306 120.400 0.000 0.000 2.636 14 K HA 0.078 4.398 4.320 -0.000 0.000 0.268 14 K C -0.852 175.748 176.600 0.001 0.000 0.958 14 K CA -0.584 55.703 56.287 0.000 0.000 0.875 14 K CB 1.022 33.521 32.500 -0.001 0.000 1.382 14 K HN 0.249 nan 8.250 nan 0.000 0.405 15 V N 0.433 120.348 119.914 0.002 0.000 2.162 15 V HA 0.588 4.708 4.120 -0.000 0.000 0.255 15 V C 0.777 176.873 176.094 0.003 0.000 1.304 15 V CA -0.336 61.966 62.300 0.003 0.000 1.198 15 V CB -0.400 31.426 31.823 0.005 0.000 1.333 15 V HN 0.789 nan 8.190 nan 0.000 0.493 16 A N 4.500 127.321 122.820 0.002 0.000 2.567 16 A HA 0.412 4.732 4.320 -0.000 0.000 0.240 16 A C 0.625 178.211 177.584 0.004 0.000 1.053 16 A CA 0.101 52.139 52.037 0.001 0.000 0.755 16 A CB -0.011 18.988 19.000 -0.001 0.000 0.978 16 A HN 1.073 nan 8.150 nan 0.000 0.507 17 K N 1.853 122.255 120.400 0.004 0.000 2.118 17 K HA 0.625 4.945 4.320 -0.000 0.000 0.254 17 K C 0.051 176.655 176.600 0.006 0.000 0.961 17 K CA -0.280 56.012 56.287 0.008 0.000 0.876 17 K CB 1.201 33.708 32.500 0.010 0.000 1.077 17 K HN 0.422 nan 8.250 nan 0.000 0.440 18 S N 0.834 116.542 115.700 0.013 0.000 2.565 18 S HA 0.141 4.611 4.470 -0.000 0.000 0.274 18 S C 0.152 174.757 174.600 0.007 0.000 1.309 18 S CA -0.686 57.522 58.200 0.012 0.000 1.043 18 S CB 0.123 63.337 63.200 0.023 0.000 0.939 18 S HN 0.643 nan 8.310 nan 0.000 0.504 19 N N 1.573 120.265 118.700 -0.012 0.000 2.515 19 N HA 0.032 4.772 4.740 -0.000 0.000 0.185 19 N C -0.138 175.334 175.510 -0.064 0.000 1.109 19 N CA 0.641 53.666 53.050 -0.041 0.000 0.903 19 N CB 0.338 38.788 38.487 -0.062 0.000 0.969 19 N HN 0.595 nan 8.380 nan 0.000 0.450 20 V N -0.799 119.116 119.914 0.003 0.000 2.568 20 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 20 V C -2.764 173.456 176.094 0.211 0.000 1.002 20 V CA -1.721 60.635 62.300 0.092 0.000 0.879 20 V CB 1.749 33.646 31.823 0.123 0.000 1.040 20 V HN -0.113 nan 8.190 nan 0.000 0.457 21 P HA 0.236 nan 4.420 nan 0.000 0.231 21 P C 0.847 178.153 177.300 0.010 0.000 1.756 21 P CA 0.306 63.488 63.100 0.136 0.000 0.990 21 P CB 0.712 32.530 31.700 0.197 0.000 1.973 22 A N 2.110 124.925 122.820 -0.008 0.000 2.265 22 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 22 A C 0.732 178.173 177.584 -0.237 0.000 1.255 22 A CA -0.227 51.702 52.037 -0.181 0.000 0.862 22 A CB -1.075 17.866 19.000 -0.098 0.000 0.852 22 A HN 0.450 nan 8.150 nan 0.000 0.484 23 L N -2.278 118.806 121.223 -0.231 0.000 0.658 23 L HA -0.282 4.058 4.340 -0.000 0.000 0.357 23 L C 0.581 177.376 176.870 -0.125 0.000 1.005 23 L CA 1.636 56.349 54.840 -0.210 0.000 1.221 23 L CB -0.696 41.154 42.059 -0.348 0.000 0.022 23 L HN 0.794 nan 8.230 nan 0.000 0.119 24 E N 1.693 121.843 120.200 -0.083 0.000 2.960 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.268 24 E C 0.738 177.313 176.600 -0.043 0.000 1.104 24 E CA 1.606 57.973 56.400 -0.054 0.000 0.773 24 E CB -1.292 28.373 29.700 -0.058 0.000 1.383 24 E HN 2.153 nan 8.360 nan 0.000 0.451 25 A N -1.600 121.194 122.820 -0.042 0.000 2.416 25 A HA -0.266 4.054 4.320 -0.000 0.000 0.293 25 A C 0.276 177.842 177.584 -0.030 0.000 1.452 25 A CA 1.053 53.074 52.037 -0.027 0.000 0.738 25 A CB -2.228 16.763 19.000 -0.016 0.000 1.123 25 A HN 0.461 nan 8.150 nan 0.000 0.389 26 C N 2.228 121.502 119.300 -0.042 0.000 2.366 26 C HA 0.640 5.100 4.460 -0.000 0.000 0.345 26 C C 0.351 175.325 174.990 -0.027 0.000 1.209 26 C CA -0.392 58.602 59.018 -0.041 0.000 2.050 26 C CB 1.119 28.822 27.740 -0.062 0.000 2.359 26 C HN 0.739 nan 8.230 nan 0.000 0.527 27 P HA -0.057 nan 4.420 nan 0.000 0.226 27 P C -0.136 177.160 177.300 -0.006 0.000 1.153 27 P CA 1.508 64.604 63.100 -0.007 0.000 0.777 27 P CB 0.403 32.100 31.700 -0.006 0.000 0.794 28 Q N -1.982 117.805 119.800 -0.022 0.000 2.702 28 Q HA 0.486 4.826 4.340 -0.000 0.000 0.289 28 Q C -1.121 174.847 176.000 -0.055 0.000 0.923 28 Q CA -0.838 54.948 55.803 -0.028 0.000 0.787 28 Q CB 1.219 29.951 28.738 -0.010 0.000 1.476 28 Q HN -0.222 nan 8.270 nan 0.000 0.402 29 K N 0.757 121.117 120.400 -0.067 0.000 2.508 29 K HA 0.501 4.821 4.320 -0.000 0.000 0.260 29 K C -1.185 175.382 176.600 -0.055 0.000 0.949 29 K CA -0.776 55.462 56.287 -0.082 0.000 0.834 29 K CB 3.157 35.572 32.500 -0.142 0.000 1.365 29 K HN 0.668 nan 8.250 nan 0.000 0.437 30 R N 0.330 120.804 120.500 -0.042 0.000 2.254 30 R HA 0.505 4.845 4.340 -0.000 0.000 0.318 30 R C -0.074 176.215 176.300 -0.017 0.000 1.031 30 R CA -0.203 55.885 56.100 -0.021 0.000 0.905 30 R CB 0.850 31.142 30.300 -0.012 0.000 1.050 30 R HN 0.753 nan 8.270 nan 0.000 0.456 31 G N 1.095 109.891 108.800 -0.006 0.000 2.537 31 G HA2 0.392 4.352 3.960 -0.000 0.000 0.323 31 G HA3 0.392 4.352 3.960 -0.000 0.000 0.323 31 G C 0.096 175.004 174.900 0.013 0.000 1.207 31 G CA -0.714 44.388 45.100 0.003 0.000 0.976 31 G HN 0.449 nan 8.290 nan 0.000 0.487 32 V N -1.051 118.871 119.914 0.014 0.000 3.379 32 V HA 0.154 4.274 4.120 -0.000 0.000 0.249 32 V C 0.937 177.028 176.094 -0.006 0.000 1.184 32 V CA 0.306 62.612 62.300 0.011 0.000 1.106 32 V CB -0.390 31.438 31.823 0.008 0.000 0.826 32 V HN 0.975 nan 8.190 nan 0.000 0.465 33 C N 1.674 120.973 119.300 -0.002 0.000 2.624 33 C HA -0.170 4.290 4.460 -0.000 0.000 0.284 33 C C 1.769 176.723 174.990 -0.060 0.000 0.867 33 C CA 0.591 59.603 59.018 -0.009 0.000 2.787 33 C CB -1.874 25.866 27.740 -0.000 0.000 1.614 33 C HN 0.668 nan 8.230 nan 0.000 0.398 34 T N 1.527 116.060 114.554 -0.036 0.000 2.942 34 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 34 T C 0.829 175.480 174.700 -0.083 0.000 1.062 34 T CA 1.667 63.729 62.100 -0.065 0.000 1.139 34 T CB -0.009 68.856 68.868 -0.006 0.000 0.883 34 T HN 0.755 nan 8.240 nan 0.000 0.468 35 R N 0.317 120.785 120.500 -0.053 0.000 2.712 35 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 35 R C -2.299 173.927 176.300 -0.123 0.000 1.032 35 R CA -0.755 55.257 56.100 -0.147 0.000 0.874 35 R CB 1.183 31.338 30.300 -0.242 0.000 1.256 35 R HN -0.032 nan 8.270 nan 0.000 0.468 36 V N 0.883 120.665 119.914 -0.221 0.000 2.380 36 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 36 V C -0.811 175.182 176.094 -0.168 0.000 1.015 36 V CA -0.682 61.568 62.300 -0.084 0.000 0.834 36 V CB 0.664 32.502 31.823 0.025 0.000 1.009 36 V HN 0.635 nan 8.190 nan 0.000 0.428 37 Y N 2.666 122.989 120.300 0.038 0.000 2.613 37 Y HA 0.766 5.316 4.550 0.000 0.000 0.359 37 Y C 1.407 177.325 175.900 0.030 0.000 1.289 37 Y CA 0.033 58.154 58.100 0.035 0.000 1.460 37 Y CB 1.431 39.914 38.460 0.037 0.000 1.622 37 Y HN 0.723 nan 8.280 nan 0.000 0.631 38 T N -2.441 112.272 114.554 0.266 0.000 4.667 38 T HA 0.143 4.493 4.350 -0.000 0.000 0.229 38 T C -0.622 174.154 174.700 0.127 0.000 0.931 38 T CA -0.728 61.462 62.100 0.149 0.000 1.277 38 T CB -1.281 67.651 68.868 0.106 0.000 0.815 38 T HN 0.563 nan 8.240 nan 0.000 0.534 39 T N 1.564 116.188 114.554 0.116 0.000 2.663 39 T HA 0.406 4.756 4.350 -0.000 0.000 0.325 39 T C 0.806 175.536 174.700 0.050 0.000 1.059 39 T CA -0.131 62.000 62.100 0.053 0.000 1.039 39 T CB 0.281 69.153 68.868 0.006 0.000 0.996 39 T HN 0.657 nan 8.240 nan 0.000 0.539 40 T N -1.102 113.467 114.554 0.024 0.000 2.929 40 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 40 T C -2.527 172.175 174.700 0.004 0.000 1.014 40 T CA -1.893 60.218 62.100 0.018 0.000 1.051 40 T CB 1.032 69.908 68.868 0.012 0.000 1.028 40 T HN 0.555 nan 8.240 nan 0.000 0.485 41 P HA 0.163 nan 4.420 nan 0.000 0.271 41 P C 0.716 178.004 177.300 -0.020 0.000 1.244 41 P CA -0.577 62.511 63.100 -0.019 0.000 0.793 41 P CB 0.861 32.549 31.700 -0.020 0.000 0.984 42 K N 1.290 121.673 120.400 -0.029 0.000 2.008 42 K HA -0.154 4.166 4.320 -0.000 0.000 0.226 42 K C 1.703 178.291 176.600 -0.019 0.000 0.994 42 K CA 1.845 58.116 56.287 -0.026 0.000 1.069 42 K CB -0.547 31.935 32.500 -0.031 0.000 0.760 42 K HN 0.460 nan 8.250 nan 0.000 0.465 43 K N -0.255 120.134 120.400 -0.019 0.000 2.344 43 K HA 0.112 4.432 4.320 -0.000 0.000 0.229 43 K C -0.540 176.053 176.600 -0.012 0.000 1.112 43 K CA -0.068 56.210 56.287 -0.014 0.000 0.850 43 K CB -1.187 31.305 32.500 -0.014 0.000 1.311 43 K HN 0.198 nan 8.250 nan 0.000 0.448 44 P HA -0.140 nan 4.420 nan 0.000 0.219 44 P C -0.592 176.702 177.300 -0.009 0.000 1.146 44 P CA 1.175 64.269 63.100 -0.011 0.000 0.808 44 P CB -0.061 31.632 31.700 -0.012 0.000 0.779 45 N N -0.514 118.179 118.700 -0.012 0.000 2.477 45 N HA 0.372 5.112 4.740 -0.000 0.000 0.284 45 N C -0.665 174.841 175.510 -0.006 0.000 1.182 45 N CA -0.553 52.491 53.050 -0.010 0.000 0.949 45 N CB 1.164 39.642 38.487 -0.015 0.000 1.204 45 N HN -0.116 nan 8.380 nan 0.000 0.526 46 S N 0.199 115.899 115.700 -0.001 0.000 2.614 46 S HA 0.772 5.242 4.470 -0.000 0.000 0.275 46 S C -1.524 173.082 174.600 0.010 0.000 1.161 46 S CA -0.299 57.904 58.200 0.004 0.000 0.969 46 S CB 0.890 64.093 63.200 0.004 0.000 1.059 46 S HN 0.831 nan 8.310 nan 0.000 0.482 47 A N 3.456 126.286 122.820 0.016 0.000 2.361 47 A HA 0.523 4.843 4.320 -0.000 0.000 0.297 47 A C -1.956 175.650 177.584 0.037 0.000 1.036 47 A CA -0.738 51.315 52.037 0.025 0.000 0.589 47 A CB 0.130 19.147 19.000 0.028 0.000 1.418 47 A HN 0.854 nan 8.150 nan 0.000 0.539 48 L N 1.039 122.290 121.223 0.048 0.000 2.843 48 L HA 0.342 4.682 4.340 -0.000 0.000 0.234 48 L C 0.074 176.997 176.870 0.089 0.000 1.264 48 L CA -0.710 54.167 54.840 0.060 0.000 1.052 48 L CB 0.066 42.155 42.059 0.050 0.000 1.372 48 L HN 0.565 nan 8.230 nan 0.000 0.466 49 R N 1.272 121.846 120.500 0.124 0.000 2.494 49 R HA -0.030 4.310 4.340 -0.000 0.000 0.291 49 R C -0.097 176.343 176.300 0.234 0.000 0.953 49 R CA 0.378 56.637 56.100 0.265 0.000 1.098 49 R CB -0.165 30.278 30.300 0.239 0.000 0.911 49 R HN 0.066 nan 8.270 nan 0.000 0.407 50 K N 2.114 122.581 120.400 0.111 0.000 2.285 50 K HA 0.298 4.618 4.320 -0.000 0.000 0.286 50 K C -0.464 176.047 176.600 -0.148 0.000 1.072 50 K CA -0.201 56.014 56.287 -0.120 0.000 0.913 50 K CB 0.953 33.222 32.500 -0.384 0.000 1.067 50 K HN 0.250 nan 8.250 nan 0.000 0.479 51 V N 1.441 121.382 119.914 0.046 0.000 3.181 51 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 51 V C -0.529 175.638 176.094 0.121 0.000 1.173 51 V CA -0.995 61.379 62.300 0.122 0.000 1.052 51 V CB 1.906 33.857 31.823 0.213 0.000 1.123 51 V HN 0.975 nan 8.190 nan 0.000 0.454 52 C N 0.986 120.382 119.300 0.160 0.000 3.247 52 C HA 0.719 5.179 4.460 -0.000 0.000 0.375 52 C C -0.832 174.264 174.990 0.177 0.000 1.102 52 C CA -0.940 58.175 59.018 0.163 0.000 1.227 52 C CB 1.176 28.968 27.740 0.087 0.000 1.586 52 C HN 1.065 nan 8.230 nan 0.000 0.544 53 R N 2.252 122.866 120.500 0.190 0.000 2.349 53 R HA 0.777 5.117 4.340 -0.000 0.000 0.299 53 R C -0.069 176.287 176.300 0.094 0.000 1.027 53 R CA -0.142 56.053 56.100 0.158 0.000 0.958 53 R CB 1.311 31.726 30.300 0.193 0.000 1.047 53 R HN 1.426 nan 8.270 nan 0.000 0.468 54 V N 1.102 121.067 119.914 0.085 0.000 3.001 54 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 54 V C -0.724 175.400 176.094 0.049 0.000 1.099 54 V CA -1.145 61.186 62.300 0.052 0.000 0.989 54 V CB 1.943 33.793 31.823 0.045 0.000 1.040 54 V HN 0.865 nan 8.190 nan 0.000 0.434 55 R N 2.498 123.019 120.500 0.034 0.000 2.505 55 R HA 0.562 4.902 4.340 -0.000 0.000 0.284 55 R C -0.614 175.711 176.300 0.042 0.000 1.324 55 R CA -0.615 55.511 56.100 0.044 0.000 1.432 55 R CB 0.430 30.748 30.300 0.029 0.000 1.107 55 R HN 0.894 nan 8.270 nan 0.000 0.587 56 L N 2.055 123.307 121.223 0.048 0.000 2.516 56 L HA -0.061 4.279 4.340 -0.000 0.000 0.288 56 L C 1.972 178.858 176.870 0.026 0.000 1.246 56 L CA 0.389 55.236 54.840 0.012 0.000 0.844 56 L CB 0.444 42.484 42.059 -0.031 0.000 1.106 56 L HN 0.666 nan 8.230 nan 0.000 0.509 57 T N -2.080 112.471 114.554 -0.005 0.000 2.946 57 T HA -0.155 4.195 4.350 -0.000 0.000 0.271 57 T C 1.066 175.775 174.700 0.015 0.000 1.104 57 T CA 1.274 63.375 62.100 0.002 0.000 1.114 57 T CB -0.532 68.328 68.868 -0.014 0.000 0.867 57 T HN 0.776 nan 8.240 nan 0.000 0.513 58 N N 1.168 119.875 118.700 0.013 0.000 2.251 58 N HA 0.246 4.986 4.740 -0.000 0.000 0.217 58 N C 1.001 176.650 175.510 0.232 0.000 1.124 58 N CA 0.073 53.151 53.050 0.047 0.000 0.843 58 N CB -0.376 38.049 38.487 -0.103 0.000 1.024 58 N HN 0.585 nan 8.380 nan 0.000 0.501 59 G N 0.279 109.201 108.800 0.204 0.000 2.353 59 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.294 59 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.294 59 G C -1.125 173.972 174.900 0.328 0.000 1.077 59 G CA -0.268 44.958 45.100 0.211 0.000 1.098 59 G HN 0.310 nan 8.290 nan 0.000 0.511 60 F N 0.111 120.051 119.950 -0.016 0.000 2.539 60 F HA 0.399 4.926 4.527 -0.000 0.000 0.328 60 F C 0.241 176.037 175.800 -0.007 0.000 1.148 60 F CA -1.492 56.500 58.000 -0.013 0.000 0.940 60 F CB 1.851 40.831 39.000 -0.035 0.000 1.194 60 F HN 0.068 nan 8.300 nan 0.000 0.438 61 E N 4.422 124.659 120.200 0.061 0.000 1.861 61 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 61 E C -0.322 176.340 176.600 0.104 0.000 1.137 61 E CA -0.071 56.367 56.400 0.064 0.000 0.944 61 E CB 0.782 30.494 29.700 0.020 0.000 1.092 61 E HN 0.404 nan 8.360 nan 0.000 0.420 62 V N -0.074 119.926 119.914 0.143 0.000 3.019 62 V HA 0.725 4.845 4.120 -0.000 0.000 0.317 62 V C 0.128 176.342 176.094 0.199 0.000 1.094 62 V CA -0.973 61.454 62.300 0.212 0.000 1.000 62 V CB 1.923 33.915 31.823 0.282 0.000 1.060 62 V HN 0.411 nan 8.190 nan 0.000 0.443 63 T N 0.400 115.096 114.554 0.237 0.000 2.770 63 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 63 T C -0.131 174.727 174.700 0.263 0.000 0.988 63 T CA -0.092 62.132 62.100 0.206 0.000 0.957 63 T CB 0.892 69.847 68.868 0.145 0.000 0.930 63 T HN 1.444 nan 8.240 nan 0.000 0.443 64 S N 2.933 118.785 115.700 0.252 0.000 2.532 64 S HA 0.607 5.077 4.470 -0.000 0.000 0.301 64 S C -0.756 174.013 174.600 0.281 0.000 1.083 64 S CA -0.980 57.402 58.200 0.304 0.000 1.025 64 S CB 1.106 64.478 63.200 0.288 0.000 1.056 64 S HN 0.694 nan 8.310 nan 0.000 0.494 65 Y N 1.651 122.081 120.300 0.216 0.000 2.299 65 Y HA 0.526 5.076 4.550 -0.000 0.000 0.335 65 Y C -0.471 175.416 175.900 -0.022 0.000 1.287 65 Y CA -0.799 57.359 58.100 0.097 0.000 1.424 65 Y CB 0.534 39.076 38.460 0.137 0.000 1.326 65 Y HN 0.643 nan 8.280 nan 0.000 0.567 66 I N 4.235 124.270 120.570 -0.891 0.000 2.555 66 I HA 0.320 4.490 4.170 -0.000 0.000 0.275 66 I C 0.644 176.287 176.117 -0.791 0.000 1.082 66 I CA -0.244 60.658 61.300 -0.662 0.000 1.167 66 I CB 0.511 38.134 38.000 -0.629 0.000 1.312 66 I HN 0.745 nan 8.210 nan 0.000 0.493 67 G N 3.033 111.573 108.800 -0.433 0.000 2.771 67 G HA2 0.430 4.390 3.960 -0.000 0.000 0.242 67 G HA3 0.430 4.390 3.960 -0.000 0.000 0.242 67 G C 0.418 175.200 174.900 -0.197 0.000 1.233 67 G CA 0.403 45.420 45.100 -0.138 0.000 0.858 67 G HN 1.037 nan 8.290 nan 0.000 0.591 68 G N -0.797 107.781 108.800 -0.370 0.000 2.731 68 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 68 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 68 G C -0.279 174.456 174.900 -0.276 0.000 1.395 68 G CA -0.048 44.723 45.100 -0.547 0.000 0.870 68 G HN 0.834 nan 8.290 nan 0.000 0.591 69 E N 0.569 120.634 120.200 -0.226 0.000 2.217 69 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 69 E C 0.855 177.414 176.600 -0.068 0.000 1.068 69 E CA 0.620 56.949 56.400 -0.119 0.000 0.882 69 E CB 0.789 30.433 29.700 -0.094 0.000 1.039 69 E HN 2.075 nan 8.360 nan 0.000 0.418 70 G N 3.495 112.283 108.800 -0.021 0.000 3.379 70 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.653 70 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.653 70 G C -0.203 174.756 174.900 0.098 0.000 0.872 70 G CA 0.054 45.187 45.100 0.056 0.000 0.754 70 G HN 0.714 nan 8.290 nan 0.000 0.467 71 H N 0.938 119.963 119.070 -0.076 0.000 3.641 71 H HA 0.765 5.321 4.556 0.000 0.000 0.241 71 H C 0.783 176.085 175.328 -0.044 0.000 1.629 71 H CA -0.226 55.783 56.048 -0.065 0.000 1.609 71 H CB 0.863 30.576 29.762 -0.082 0.000 1.016 71 H HN 1.014 nan 8.280 nan 0.000 0.866 72 N N -0.277 118.174 118.700 -0.416 0.000 2.471 72 N HA 0.101 4.841 4.740 -0.000 0.000 0.253 72 N C -1.262 174.087 175.510 -0.270 0.000 1.451 72 N CA -0.225 52.598 53.050 -0.378 0.000 1.068 72 N CB -0.750 37.643 38.487 -0.156 0.000 1.396 72 N HN 0.409 nan 8.380 nan 0.000 0.524 73 L N 0.368 121.415 121.223 -0.293 0.000 2.399 73 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 73 L C 0.948 177.778 176.870 -0.066 0.000 1.114 73 L CA -0.397 54.414 54.840 -0.049 0.000 0.804 73 L CB 1.137 43.276 42.059 0.135 0.000 1.146 73 L HN 0.135 nan 8.230 nan 0.000 0.451 74 Q N 0.605 120.393 119.800 -0.019 0.000 3.079 74 Q HA 0.176 4.516 4.340 -0.000 0.000 0.199 74 Q C 0.424 176.418 176.000 -0.011 0.000 1.156 74 Q CA -0.605 55.191 55.803 -0.012 0.000 0.442 74 Q CB 0.743 29.489 28.738 0.015 0.000 5.300 74 Q HN 0.624 nan 8.270 nan 0.000 0.308 75 E N -0.629 119.573 120.200 0.004 0.000 2.460 75 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 75 E C 0.368 176.798 176.600 -0.282 0.000 1.011 75 E CA 0.186 56.524 56.400 -0.102 0.000 0.912 75 E CB 0.577 30.235 29.700 -0.070 0.000 0.953 75 E HN 0.442 nan 8.360 nan 0.000 0.494 76 H N -0.731 118.334 119.070 -0.009 0.000 2.885 76 H HA 0.212 4.768 4.556 -0.000 0.000 0.254 76 H C -0.404 174.924 175.328 -0.001 0.000 1.185 76 H CA -0.193 55.853 56.048 -0.003 0.000 1.029 76 H CB 1.076 30.835 29.762 -0.006 0.000 1.743 76 H HN -0.111 nan 8.280 nan 0.000 0.632 77 S N 2.064 117.806 115.700 0.071 0.000 2.443 77 S HA 0.119 4.589 4.470 -0.000 0.000 0.284 77 S C 0.567 175.190 174.600 0.038 0.000 1.206 77 S CA -0.393 57.836 58.200 0.048 0.000 1.074 77 S CB 0.227 63.445 63.200 0.030 0.000 0.963 77 S HN 0.084 nan 8.310 nan 0.000 0.501 78 V N 7.996 127.933 119.914 0.038 0.000 2.415 78 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 78 V C 0.569 176.678 176.094 0.026 0.000 1.042 78 V CA 0.024 62.342 62.300 0.030 0.000 1.000 78 V CB -0.663 31.177 31.823 0.028 0.000 1.015 78 V HN 0.724 nan 8.190 nan 0.000 0.478 79 I N 2.916 123.501 120.570 0.026 0.000 3.237 79 I HA 0.759 4.929 4.170 -0.000 0.000 0.308 79 I C -1.010 175.119 176.117 0.021 0.000 1.093 79 I CA -1.342 59.975 61.300 0.028 0.000 1.001 79 I CB 2.242 40.265 38.000 0.039 0.000 1.245 79 I HN 0.376 nan 8.210 nan 0.000 0.485 80 L N 2.986 124.224 121.223 0.024 0.000 2.325 80 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 80 L C -0.552 176.334 176.870 0.026 0.000 1.004 80 L CA -0.539 54.310 54.840 0.015 0.000 0.823 80 L CB 1.378 43.446 42.059 0.014 0.000 1.236 80 L HN 0.414 nan 8.230 nan 0.000 0.415 81 I N 4.176 124.749 120.570 0.005 0.000 2.575 81 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 81 I C 1.061 177.199 176.117 0.035 0.000 1.085 81 I CA 0.277 61.587 61.300 0.016 0.000 1.403 81 I CB 1.318 39.266 38.000 -0.086 0.000 1.409 81 I HN 0.774 nan 8.210 nan 0.000 0.557 82 R N 3.692 124.255 120.500 0.106 0.000 2.098 82 R HA 0.337 4.677 4.340 -0.000 0.000 0.203 82 R C 0.335 176.714 176.300 0.132 0.000 1.166 82 R CA 0.867 57.031 56.100 0.107 0.000 1.090 82 R CB 0.410 30.794 30.300 0.139 0.000 0.992 82 R HN 0.831 nan 8.270 nan 0.000 0.477 83 G N -0.618 108.311 108.800 0.215 0.000 2.551 83 G HA2 0.235 4.195 3.960 -0.000 0.000 0.604 83 G HA3 0.235 4.195 3.960 -0.000 0.000 0.604 83 G C -0.447 174.467 174.900 0.024 0.000 1.116 83 G CA -0.525 44.730 45.100 0.257 0.000 1.285 83 G HN 0.678 nan 8.290 nan 0.000 0.586 84 G N 1.621 110.329 108.800 -0.152 0.000 2.152 84 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 84 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 84 G C 0.076 174.653 174.900 -0.538 0.000 1.307 84 G CA 0.029 44.902 45.100 -0.378 0.000 1.289 84 G HN 1.165 nan 8.290 nan 0.000 0.612 85 R N 0.282 120.579 120.500 -0.338 0.000 2.905 85 R HA 0.487 4.827 4.340 -0.000 0.000 0.273 85 R C -1.034 175.136 176.300 -0.217 0.000 1.033 85 R CA -0.196 55.744 56.100 -0.268 0.000 1.182 85 R CB 0.698 30.875 30.300 -0.206 0.000 1.097 85 R HN 0.205 nan 8.270 nan 0.000 0.504 86 V N 1.980 121.809 119.914 -0.141 0.000 2.447 86 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 86 V C 1.105 177.132 176.094 -0.112 0.000 1.021 86 V CA -0.784 61.442 62.300 -0.122 0.000 0.850 86 V CB 1.225 32.950 31.823 -0.164 0.000 1.005 86 V HN 0.973 nan 8.190 nan 0.000 0.426 87 K N 2.600 122.943 120.400 -0.095 0.000 2.089 87 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 87 K C 1.062 177.618 176.600 -0.073 0.000 1.048 87 K CA 2.267 58.509 56.287 -0.076 0.000 0.926 87 K CB 0.190 32.654 32.500 -0.060 0.000 0.714 87 K HN 0.720 nan 8.250 nan 0.000 0.448 88 D N -0.179 120.168 120.400 -0.087 0.000 2.349 88 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 88 D C -0.496 175.758 176.300 -0.076 0.000 1.029 88 D CA 0.401 54.356 54.000 -0.076 0.000 0.879 88 D CB 0.349 41.102 40.800 -0.078 0.000 0.906 88 D HN 0.064 nan 8.370 nan 0.000 0.528 89 L N 2.466 123.637 121.223 -0.086 0.000 2.401 89 L HA 0.312 4.652 4.340 -0.000 0.000 0.263 89 L C -2.419 174.420 176.870 -0.053 0.000 1.004 89 L CA -1.700 53.102 54.840 -0.063 0.000 0.881 89 L CB 1.650 43.668 42.059 -0.067 0.000 1.219 89 L HN -0.236 nan 8.230 nan 0.000 0.441 90 P HA 0.224 nan 4.420 nan 0.000 0.271 90 P C 0.814 178.091 177.300 -0.039 0.000 1.216 90 P CA 0.724 63.797 63.100 -0.046 0.000 0.776 90 P CB 1.847 33.522 31.700 -0.041 0.000 0.881 91 G N 2.107 110.880 108.800 -0.044 0.000 2.498 91 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.229 91 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.229 91 G C 0.085 174.969 174.900 -0.028 0.000 1.156 91 G CA 0.154 45.236 45.100 -0.029 0.000 0.680 91 G HN 0.536 nan 8.290 nan 0.000 0.512 92 V N 2.193 122.098 119.914 -0.015 0.000 2.382 92 V HA 0.328 4.448 4.120 -0.000 0.000 0.250 92 V C 1.370 177.409 176.094 -0.093 0.000 1.069 92 V CA 1.144 63.454 62.300 0.017 0.000 1.130 92 V CB 0.267 32.135 31.823 0.075 0.000 1.165 92 V HN 0.490 nan 8.190 nan 0.000 0.483 93 R N 2.767 123.112 120.500 -0.259 0.000 2.577 93 R HA 0.349 4.689 4.340 -0.000 0.000 0.344 93 R C -0.892 174.956 176.300 -0.753 0.000 1.037 93 R CA -0.058 55.729 56.100 -0.521 0.000 1.102 93 R CB 0.542 30.459 30.300 -0.639 0.000 1.313 93 R HN 0.615 nan 8.270 nan 0.000 0.561 94 Y N -1.246 119.063 120.300 0.015 0.000 2.615 94 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 94 Y C -0.005 175.999 175.900 0.173 0.000 1.089 94 Y CA -1.093 57.028 58.100 0.035 0.000 1.049 94 Y CB 1.454 39.954 38.460 0.067 0.000 1.296 94 Y HN -0.083 nan 8.280 nan 0.000 0.470 95 H N -0.662 118.560 119.070 0.252 0.000 2.679 95 H HA 0.506 5.062 4.556 0.000 0.000 0.367 95 H C -0.813 174.599 175.328 0.139 0.000 1.162 95 H CA -1.168 54.995 56.048 0.192 0.000 1.181 95 H CB 2.131 31.991 29.762 0.163 0.000 1.693 95 H HN 0.655 nan 8.280 nan 0.000 0.538 96 T N 0.042 114.713 114.554 0.196 0.000 2.728 96 T HA 0.213 4.563 4.350 -0.000 0.000 0.296 96 T C 0.205 174.955 174.700 0.083 0.000 0.940 96 T CA -0.928 61.236 62.100 0.106 0.000 1.013 96 T CB 0.147 69.048 68.868 0.054 0.000 0.912 96 T HN 0.198 nan 8.240 nan 0.000 0.484 97 V N 5.821 125.781 119.914 0.077 0.000 2.416 97 V HA 0.070 4.190 4.120 -0.000 0.000 0.267 97 V C 1.289 177.412 176.094 0.049 0.000 1.007 97 V CA -0.242 62.092 62.300 0.057 0.000 1.102 97 V CB -1.140 30.708 31.823 0.042 0.000 1.035 97 V HN 0.785 nan 8.190 nan 0.000 0.473 98 R N 4.149 124.685 120.500 0.059 0.000 2.484 98 R HA 0.329 4.669 4.340 -0.000 0.000 0.293 98 R C 1.377 177.710 176.300 0.056 0.000 1.023 98 R CA 0.767 56.910 56.100 0.072 0.000 1.037 98 R CB 0.253 30.632 30.300 0.130 0.000 0.951 98 R HN 1.056 nan 8.270 nan 0.000 0.418 99 G N 1.013 109.841 108.800 0.047 0.000 2.238 99 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 99 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 99 G C 0.095 175.010 174.900 0.025 0.000 0.996 99 G CA -0.068 45.053 45.100 0.035 0.000 0.632 99 G HN 0.847 nan 8.290 nan 0.000 0.503 100 A N 0.395 123.230 122.820 0.026 0.000 2.304 100 A HA 0.910 5.230 4.320 -0.000 0.000 0.301 100 A C 1.272 178.868 177.584 0.020 0.000 1.132 100 A CA 0.434 52.483 52.037 0.020 0.000 0.819 100 A CB 0.588 19.599 19.000 0.019 0.000 1.094 100 A HN 1.516 nan 8.150 nan 0.000 0.492 101 L N -0.318 120.914 121.223 0.015 0.000 7.212 101 L HA -0.328 4.012 4.340 -0.000 0.000 0.055 101 L C 0.633 177.512 176.870 0.016 0.000 1.466 101 L CA 1.015 55.863 54.840 0.014 0.000 1.613 101 L CB -0.710 41.358 42.059 0.015 0.000 2.769 101 L HN 0.796 nan 8.230 nan 0.000 1.110 102 D N -0.307 120.104 120.400 0.017 0.000 2.392 102 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 102 D C 0.424 176.734 176.300 0.017 0.000 1.003 102 D CA 0.707 54.717 54.000 0.016 0.000 0.917 102 D CB -0.421 40.391 40.800 0.020 0.000 0.890 102 D HN 0.384 nan 8.370 nan 0.000 0.532 103 C N 1.619 120.933 119.300 0.023 0.000 2.325 103 C HA 0.527 4.987 4.460 -0.000 0.000 0.347 103 C C 1.312 176.320 174.990 0.028 0.000 1.263 103 C CA -0.683 58.353 59.018 0.031 0.000 1.806 103 C CB -0.751 27.014 27.740 0.041 0.000 2.405 103 C HN 0.330 nan 8.230 nan 0.000 0.537 104 S N 5.358 121.073 115.700 0.024 0.000 2.549 104 S HA 0.818 5.288 4.470 -0.000 0.000 0.260 104 S C 0.273 174.897 174.600 0.039 0.000 1.217 104 S CA 0.225 58.439 58.200 0.023 0.000 1.001 104 S CB 0.639 63.844 63.200 0.008 0.000 1.059 104 S HN 1.444 nan 8.310 nan 0.000 0.537 105 G N -1.066 107.758 108.800 0.039 0.000 2.642 105 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 105 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 105 G C -0.998 173.930 174.900 0.047 0.000 1.341 105 G CA -0.845 44.291 45.100 0.060 0.000 0.916 105 G HN 0.813 nan 8.290 nan 0.000 0.474 106 V N 0.819 120.767 119.914 0.056 0.000 2.694 106 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 106 V C 0.186 176.288 176.094 0.014 0.000 1.054 106 V CA 0.070 62.373 62.300 0.006 0.000 1.161 106 V CB 0.453 32.244 31.823 -0.053 0.000 0.916 106 V HN 0.822 nan 8.190 nan 0.000 0.490 107 K N 3.022 123.420 120.400 -0.004 0.000 2.098 107 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 107 K C 0.089 176.687 176.600 -0.003 0.000 0.973 107 K CA -0.729 55.558 56.287 0.001 0.000 0.898 107 K CB 0.523 33.021 32.500 -0.004 0.000 1.057 107 K HN 0.560 nan 8.250 nan 0.000 0.447 108 D N -1.812 118.590 120.400 0.004 0.000 2.946 108 D HA -0.201 4.439 4.640 -0.000 0.000 0.202 108 D C -0.033 176.273 176.300 0.009 0.000 1.068 108 D CA 1.115 55.117 54.000 0.004 0.000 1.011 108 D CB -0.805 39.993 40.800 -0.003 0.000 1.105 108 D HN 0.636 nan 8.370 nan 0.000 0.425 109 R N 1.320 121.829 120.500 0.015 0.000 2.697 109 R HA 0.071 4.411 4.340 -0.000 0.000 0.265 109 R C 1.370 177.694 176.300 0.041 0.000 1.009 109 R CA 0.873 56.993 56.100 0.033 0.000 1.099 109 R CB 0.529 30.871 30.300 0.069 0.000 0.965 109 R HN -0.033 nan 8.270 nan 0.000 0.428 110 K N 1.961 122.390 120.400 0.047 0.000 2.890 110 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 110 K C -0.155 176.474 176.600 0.050 0.000 1.592 110 K CA 0.268 56.579 56.287 0.041 0.000 1.197 110 K CB 0.037 32.554 32.500 0.028 0.000 1.913 110 K HN 0.590 nan 8.250 nan 0.000 0.550 111 Q N 0.882 120.716 119.800 0.056 0.000 2.293 111 Q HA 0.455 4.795 4.340 -0.000 0.000 0.251 111 Q C -0.212 175.843 176.000 0.093 0.000 0.930 111 Q CA 0.255 56.094 55.803 0.061 0.000 0.893 111 Q CB 1.047 29.818 28.738 0.055 0.000 1.215 111 Q HN 0.383 nan 8.270 nan 0.000 0.425 112 A N 2.168 125.029 122.820 0.069 0.000 2.687 112 A HA -0.283 4.037 4.320 -0.000 0.000 0.299 112 A C 1.056 178.684 177.584 0.072 0.000 1.497 112 A CA 1.122 53.195 52.037 0.059 0.000 0.751 112 A CB -1.259 17.793 19.000 0.088 0.000 1.048 112 A HN 0.959 nan 8.150 nan 0.000 0.464 113 R N -0.081 120.456 120.500 0.061 0.000 2.096 113 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 113 R C 2.470 178.786 176.300 0.027 0.000 1.127 113 R CA 1.570 57.711 56.100 0.068 0.000 0.968 113 R CB -0.222 30.107 30.300 0.049 0.000 0.861 113 R HN 0.705 nan 8.270 nan 0.000 0.440 114 S N 0.792 116.485 115.700 -0.011 0.000 2.369 114 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 114 S C 0.550 175.097 174.600 -0.088 0.000 1.043 114 S CA 1.391 59.568 58.200 -0.038 0.000 1.074 114 S CB -0.126 63.047 63.200 -0.044 0.000 0.962 114 S HN 0.292 nan 8.310 nan 0.000 0.433 115 K N -0.074 120.204 120.400 -0.203 0.000 2.319 115 K HA 0.156 4.476 4.320 -0.000 0.000 0.265 115 K C -0.100 176.252 176.600 -0.414 0.000 1.000 115 K CA 0.197 56.207 56.287 -0.461 0.000 0.943 115 K CB -0.010 31.993 32.500 -0.829 0.000 0.950 115 K HN 0.412 nan 8.250 nan 0.000 0.485 116 Y N -1.120 119.186 120.300 0.010 0.000 4.907 116 Y HA -0.260 4.290 4.550 0.000 0.000 0.246 116 Y C 0.817 176.720 175.900 0.004 0.000 0.968 116 Y CA 0.213 58.313 58.100 0.001 0.000 1.961 116 Y CB -2.284 36.175 38.460 -0.001 0.000 1.487 116 Y HN 0.996 nan 8.280 nan 0.000 0.575 117 G N 0.689 109.535 108.800 0.076 0.000 2.329 117 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.204 117 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.204 117 G C -0.703 174.236 174.900 0.066 0.000 0.435 117 G CA 0.239 45.371 45.100 0.053 0.000 0.977 117 G HN 0.860 nan 8.290 nan 0.000 0.366 118 V N 4.156 124.102 119.914 0.054 0.000 2.624 118 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 118 V C 0.220 176.334 176.094 0.033 0.000 1.077 118 V CA -1.424 60.906 62.300 0.050 0.000 0.905 118 V CB 1.760 33.624 31.823 0.068 0.000 1.025 118 V HN 0.838 nan 8.190 nan 0.000 0.440 119 K N 3.521 123.936 120.400 0.025 0.000 2.319 119 K HA 0.277 4.597 4.320 -0.000 0.000 0.265 119 K C 0.435 177.046 176.600 0.018 0.000 1.000 119 K CA -0.591 55.707 56.287 0.018 0.000 0.943 119 K CB 1.060 33.568 32.500 0.014 0.000 0.950 119 K HN 0.844 nan 8.250 nan 0.000 0.485 120 R N 2.117 122.626 120.500 0.015 0.000 2.570 120 R HA 0.051 4.391 4.340 -0.000 0.000 0.277 120 R C -1.504 174.803 176.300 0.013 0.000 1.039 120 R CA -0.983 55.126 56.100 0.015 0.000 1.065 120 R CB -0.291 30.016 30.300 0.012 0.000 0.964 120 R HN 0.428 nan 8.270 nan 0.000 0.428 121 P HA -0.146 nan 4.420 nan 0.000 0.209 121 P C -0.505 176.800 177.300 0.008 0.000 1.053 121 P CA 1.275 64.382 63.100 0.010 0.000 0.855 121 P CB 0.128 31.835 31.700 0.011 0.000 0.566 122 K N -2.346 118.058 120.400 0.007 0.000 2.586 122 K HA 0.538 4.858 4.320 -0.000 0.000 0.198 122 K C 0.528 177.131 176.600 0.006 0.000 1.170 122 K CA -0.071 56.220 56.287 0.006 0.000 1.069 122 K CB 0.198 32.701 32.500 0.005 0.000 0.944 122 K HN 0.293 nan 8.250 nan 0.000 0.572 123 A N 0.000 122.824 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.006 0.000 0.836 123 A CB 0.000 19.004 19.000 0.007 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486