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 3hhq_1_X DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.611 176.600 0.018 0.000 0.988 7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 7 K CB 0.000 32.514 32.500 0.022 0.000 1.064 8 V N 1.635 121.557 119.914 0.014 0.000 2.417 8 V HA 0.623 4.743 4.120 -0.001 0.000 0.291 8 V C -0.204 175.888 176.094 -0.003 0.000 1.024 8 V CA -1.005 61.299 62.300 0.007 0.000 0.861 8 V CB 1.501 33.330 31.823 0.009 0.000 0.985 8 V HN 0.694 nan 8.190 nan 0.000 0.436 9 L N 6.756 127.960 121.223 -0.033 0.000 2.261 9 L HA 0.445 4.784 4.340 -0.001 0.000 0.289 9 L C 0.123 176.964 176.870 -0.048 0.000 1.059 9 L CA 0.160 54.956 54.840 -0.074 0.000 0.816 9 L CB 0.428 42.355 42.059 -0.219 0.000 1.191 9 L HN 0.512 nan 8.230 nan 0.000 0.431 10 K N 6.790 127.195 120.400 0.009 0.000 2.276 10 K HA 0.453 4.772 4.320 -0.001 0.000 0.285 10 K C -0.894 175.742 176.600 0.059 0.000 1.062 10 K CA -0.451 55.852 56.287 0.026 0.000 0.918 10 K CB 1.085 33.606 32.500 0.034 0.000 1.055 10 K HN 0.525 nan 8.250 nan 0.000 0.477 11 I N 3.128 123.718 120.570 0.033 0.000 2.404 11 I HA 0.185 4.355 4.170 -0.001 0.000 0.293 11 I C -0.108 176.035 176.117 0.044 0.000 0.992 11 I CA -0.568 60.769 61.300 0.062 0.000 1.149 11 I CB 1.626 39.640 38.000 0.022 0.000 1.315 11 I HN 0.644 nan 8.210 nan 0.000 0.446 12 Q N 6.763 126.593 119.800 0.051 0.000 2.333 12 Q HA 0.537 4.876 4.340 -0.001 0.000 0.265 12 Q C -1.762 174.250 176.000 0.019 0.000 0.989 12 Q CA -0.663 55.149 55.803 0.016 0.000 0.842 12 Q CB 1.737 30.468 28.738 -0.011 0.000 1.262 12 Q HN 0.614 nan 8.270 nan 0.000 0.451 13 L N 5.124 126.353 121.223 0.011 0.000 2.261 13 L HA 0.381 4.720 4.340 -0.001 0.000 0.289 13 L C 1.005 177.874 176.870 -0.002 0.000 1.059 13 L CA -0.280 54.566 54.840 0.010 0.000 0.816 13 L CB 0.695 42.756 42.059 0.005 0.000 1.191 13 L HN 0.705 nan 8.230 nan 0.000 0.431 14 R N 1.038 121.536 120.500 -0.003 0.000 2.240 14 R HA 0.040 4.380 4.340 -0.001 0.000 0.203 14 R C 0.520 176.815 176.300 -0.008 0.000 1.011 14 R CA 0.435 56.528 56.100 -0.013 0.000 1.007 14 R CB 0.164 30.452 30.300 -0.020 0.000 0.911 14 R HN 0.740 nan 8.270 nan 0.000 0.468 15 S N -2.325 113.373 115.700 -0.002 0.000 2.625 15 S HA 0.479 4.949 4.470 -0.001 0.000 0.271 15 S C 0.462 175.059 174.600 -0.005 0.000 1.161 15 S CA -0.426 57.772 58.200 -0.004 0.000 0.820 15 S CB 1.534 64.733 63.200 -0.002 0.000 1.137 15 S HN -0.026 nan 8.310 nan 0.000 0.470 16 A N 1.352 124.168 122.820 -0.007 0.000 2.084 16 A HA 0.033 4.353 4.320 -0.001 0.000 0.221 16 A C 1.968 179.545 177.584 -0.012 0.000 1.161 16 A CA 2.165 54.195 52.037 -0.011 0.000 0.653 16 A CB -1.258 17.735 19.000 -0.011 0.000 0.802 16 A HN 0.915 nan 8.150 nan 0.000 0.457 17 S N -0.615 115.082 115.700 -0.006 0.000 2.478 17 S HA 0.380 4.849 4.470 -0.001 0.000 0.222 17 S C 1.146 175.747 174.600 0.001 0.000 1.008 17 S CA 0.247 58.445 58.200 -0.003 0.000 0.928 17 S CB -0.267 62.936 63.200 0.005 0.000 0.781 17 S HN 0.786 nan 8.310 nan 0.000 0.518 18 A N 2.014 124.838 122.820 0.006 0.000 2.483 18 A HA 0.419 4.738 4.320 -0.001 0.000 0.238 18 A C 0.250 177.823 177.584 -0.020 0.000 1.070 18 A CA 0.254 52.301 52.037 0.017 0.000 0.770 18 A CB 0.067 19.084 19.000 0.027 0.000 1.008 18 A HN 0.233 nan 8.150 nan 0.000 0.497 19 T N 2.123 116.665 114.554 -0.021 0.000 2.792 19 T HA 0.407 4.756 4.350 -0.001 0.000 0.280 19 T C -0.061 174.626 174.700 -0.021 0.000 0.990 19 T CA -0.479 61.540 62.100 -0.135 0.000 0.960 19 T CB 1.197 69.754 68.868 -0.519 0.000 0.939 19 T HN 0.475 nan 8.240 nan 0.000 0.439 20 V N 6.210 126.104 119.914 -0.033 0.000 2.509 20 V HA 0.079 4.199 4.120 -0.001 0.000 0.297 20 V C -1.902 174.251 176.094 0.099 0.000 1.014 20 V CA -1.112 61.202 62.300 0.023 0.000 1.127 20 V CB -0.336 31.490 31.823 0.005 0.000 0.925 20 V HN 0.723 nan 8.190 nan 0.000 0.480 21 P HA 0.176 nan 4.420 nan 0.000 0.264 21 P C -0.207 177.257 177.300 0.274 0.000 1.193 21 P CA 0.293 63.519 63.100 0.211 0.000 0.763 21 P CB 0.307 32.021 31.700 0.023 0.000 0.810 22 T N -0.014 114.752 114.554 0.355 0.000 2.909 22 T HA 0.475 4.825 4.350 -0.001 0.000 0.299 22 T C -0.413 174.390 174.700 0.172 0.000 1.073 22 T CA -1.277 61.001 62.100 0.297 0.000 0.999 22 T CB 1.381 70.362 68.868 0.188 0.000 1.098 22 T HN 0.080 nan 8.240 nan 0.000 0.477 23 K N 0.864 121.259 120.400 -0.009 0.000 2.355 23 K HA 0.396 4.715 4.320 -0.001 0.000 0.270 23 K C 1.576 178.145 176.600 -0.053 0.000 1.003 23 K CA -0.136 56.058 56.287 -0.156 0.000 0.957 23 K CB 0.421 32.734 32.500 -0.312 0.000 0.939 23 K HN 0.827 nan 8.250 nan 0.000 0.482 24 G N 1.057 109.819 108.800 -0.063 0.000 2.421 24 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.217 24 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.217 24 G C 0.207 175.089 174.900 -0.030 0.000 1.143 24 G CA 0.453 45.535 45.100 -0.029 0.000 0.784 24 G HN 0.613 nan 8.290 nan 0.000 0.541 25 S N -1.667 114.001 115.700 -0.053 0.000 2.671 25 S HA 0.692 5.162 4.470 -0.001 0.000 0.299 25 S C 1.034 175.596 174.600 -0.065 0.000 1.116 25 S CA -0.038 58.134 58.200 -0.047 0.000 0.912 25 S CB 1.736 64.910 63.200 -0.043 0.000 1.130 25 S HN 0.380 nan 8.310 nan 0.000 0.501 26 A N 0.470 123.260 122.820 -0.050 0.000 2.019 26 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 26 A C 1.845 179.385 177.584 -0.074 0.000 1.164 26 A CA 1.972 53.976 52.037 -0.056 0.000 0.644 26 A CB -1.040 17.939 19.000 -0.034 0.000 0.805 26 A HN 0.872 nan 8.150 nan 0.000 0.449 27 T N -0.592 113.922 114.554 -0.068 0.000 3.186 27 T HA 0.541 4.890 4.350 -0.001 0.000 0.257 27 T C 0.503 175.151 174.700 -0.087 0.000 1.029 27 T CA 0.462 62.520 62.100 -0.069 0.000 0.916 27 T CB -0.919 67.921 68.868 -0.047 0.000 1.041 27 T HN 0.497 nan 8.240 nan 0.000 0.562 28 A N 0.172 122.922 122.820 -0.116 0.000 2.351 28 A HA 0.767 5.086 4.320 -0.001 0.000 0.257 28 A C 1.802 179.286 177.584 -0.166 0.000 1.087 28 A CA 0.123 52.082 52.037 -0.130 0.000 0.798 28 A CB 0.171 19.087 19.000 -0.139 0.000 1.033 28 A HN 0.492 nan 8.150 nan 0.000 0.488 29 A N 1.750 124.489 122.820 -0.135 0.000 1.933 29 A HA 0.364 4.683 4.320 -0.001 0.000 0.218 29 A C 1.236 178.713 177.584 -0.179 0.000 1.175 29 A CA 1.740 53.700 52.037 -0.128 0.000 0.628 29 A CB -0.561 18.388 19.000 -0.086 0.000 0.814 29 A HN 1.695 nan 8.150 nan 0.000 0.444 30 G N -2.750 105.929 108.800 -0.203 0.000 2.574 30 G HA2 0.528 4.487 3.960 -0.001 0.000 0.299 30 G HA3 0.528 4.487 3.960 -0.001 0.000 0.299 30 G C -1.196 173.534 174.900 -0.283 0.000 1.298 30 G CA -0.687 44.294 45.100 -0.198 0.000 0.952 30 G HN 0.110 nan 8.290 nan 0.000 0.477 31 Y N 0.844 121.089 120.300 -0.091 0.000 2.319 31 Y HA 0.213 4.762 4.550 -0.001 0.000 0.328 31 Y C 0.608 176.458 175.900 -0.083 0.000 1.133 31 Y CA -0.430 57.625 58.100 -0.075 0.000 1.265 31 Y CB 0.899 39.299 38.460 -0.099 0.000 1.218 31 Y HN 0.300 nan 8.280 nan 0.000 0.508 32 D N 3.464 123.903 120.400 0.065 0.000 2.424 32 D HA 0.130 4.769 4.640 -0.001 0.000 0.244 32 D C -0.264 175.955 176.300 -0.135 0.000 1.134 32 D CA 0.420 54.343 54.000 -0.128 0.000 0.881 32 D CB 0.902 41.537 40.800 -0.275 0.000 1.191 32 D HN 0.253 nan 8.370 nan 0.000 0.445 33 I N 2.748 123.192 120.570 -0.211 0.000 2.406 33 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 33 I C -0.460 175.550 176.117 -0.179 0.000 0.999 33 I CA -0.665 60.594 61.300 -0.069 0.000 1.124 33 I CB 0.633 38.654 38.000 0.035 0.000 1.289 33 I HN 0.208 nan 8.210 nan 0.000 0.441 34 Y N 3.538 123.877 120.300 0.064 0.000 2.341 34 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 34 Y C 0.828 176.758 175.900 0.049 0.000 1.014 34 Y CA -0.860 57.271 58.100 0.053 0.000 1.111 34 Y CB 1.637 40.123 38.460 0.043 0.000 1.194 34 Y HN 0.657 nan 8.280 nan 0.000 0.462 35 A N 1.354 124.277 122.820 0.172 0.000 2.511 35 A HA 0.249 4.568 4.320 -0.001 0.000 0.242 35 A C 1.038 178.687 177.584 0.109 0.000 1.069 35 A CA 0.401 52.505 52.037 0.111 0.000 0.763 35 A CB 0.012 19.054 19.000 0.069 0.000 1.001 35 A HN 0.933 nan 8.150 nan 0.000 0.498 36 S N 1.038 116.784 115.700 0.077 0.000 2.511 36 S HA 0.236 4.705 4.470 -0.001 0.000 0.214 36 S C 0.438 175.058 174.600 0.032 0.000 0.997 36 S CA 0.074 58.306 58.200 0.052 0.000 0.908 36 S CB 0.051 63.279 63.200 0.047 0.000 0.803 36 S HN 0.767 nan 8.310 nan 0.000 0.504 37 Q N 0.904 120.721 119.800 0.029 0.000 2.379 37 Q HA 0.420 4.760 4.340 -0.001 0.000 0.278 37 Q C -1.955 174.048 176.000 0.006 0.000 1.068 37 Q CA -0.911 54.901 55.803 0.014 0.000 0.816 37 Q CB 1.553 30.298 28.738 0.012 0.000 1.387 37 Q HN 0.143 nan 8.270 nan 0.000 0.413 38 D N 1.266 121.663 120.400 -0.005 0.000 2.414 38 D HA 0.406 5.045 4.640 -0.001 0.000 0.242 38 D C -0.757 175.531 176.300 -0.020 0.000 1.129 38 D CA 0.438 54.426 54.000 -0.020 0.000 0.885 38 D CB 0.708 41.493 40.800 -0.023 0.000 1.198 38 D HN 0.292 nan 8.370 nan 0.000 0.437 39 I N 0.203 120.752 120.570 -0.034 0.000 2.828 39 I HA 0.146 4.316 4.170 -0.001 0.000 0.295 39 I C -1.241 174.847 176.117 -0.048 0.000 1.459 39 I CA -0.123 61.161 61.300 -0.026 0.000 1.015 39 I CB 2.266 40.262 38.000 -0.007 0.000 1.345 39 I HN 0.164 nan 8.210 nan 0.000 0.449 40 T N 6.991 121.527 114.554 -0.030 0.000 2.794 40 T HA 0.587 4.936 4.350 -0.001 0.000 0.280 40 T C -0.345 174.371 174.700 0.027 0.000 0.987 40 T CA -0.352 61.732 62.100 -0.027 0.000 0.993 40 T CB 0.873 69.727 68.868 -0.023 0.000 0.939 40 T HN 0.263 nan 8.240 nan 0.000 0.449 41 I N 5.649 126.268 120.570 0.081 0.000 2.301 41 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 41 I C -2.219 173.968 176.117 0.117 0.000 1.046 41 I CA -3.338 58.035 61.300 0.123 0.000 1.282 41 I CB 0.272 38.392 38.000 0.201 0.000 1.409 41 I HN 0.256 nan 8.210 nan 0.000 0.484 42 P HA 0.091 nan 4.420 nan 0.000 0.268 42 P C -0.074 177.268 177.300 0.071 0.000 1.205 42 P CA -0.324 62.816 63.100 0.066 0.000 0.771 42 P CB 0.575 32.303 31.700 0.047 0.000 0.858 43 A N 4.820 127.679 122.820 0.064 0.000 2.603 43 A HA 0.041 4.361 4.320 -0.001 0.000 0.235 43 A C 1.222 178.824 177.584 0.030 0.000 1.035 43 A CA 0.409 52.478 52.037 0.053 0.000 0.755 43 A CB -0.866 18.161 19.000 0.045 0.000 0.954 43 A HN 0.693 nan 8.150 nan 0.000 0.511 44 M N -0.442 119.166 119.600 0.013 0.000 2.811 44 M HA -0.214 4.265 4.480 -0.001 0.000 0.183 44 M C 0.638 176.918 176.300 -0.033 0.000 0.618 44 M CA 1.554 56.837 55.300 -0.029 0.000 0.633 44 M CB -2.576 30.012 32.600 -0.020 0.000 2.305 44 M HN 1.224 nan 8.290 nan 0.000 0.472 45 G N -0.794 108.013 108.800 0.011 0.000 3.247 45 G HA2 0.673 4.632 3.960 -0.001 0.000 0.199 45 G HA3 0.673 4.632 3.960 -0.001 0.000 0.199 45 G C -0.967 174.010 174.900 0.128 0.000 1.172 45 G CA -0.031 45.098 45.100 0.048 0.000 0.844 45 G HN 0.315 nan 8.290 nan 0.000 0.619 46 Q N -1.208 118.671 119.800 0.132 0.000 2.379 46 Q HA 0.591 4.931 4.340 -0.001 0.000 0.278 46 Q C -0.995 175.042 176.000 0.061 0.000 1.068 46 Q CA -0.826 55.067 55.803 0.150 0.000 0.816 46 Q CB 2.162 31.048 28.738 0.245 0.000 1.387 46 Q HN 0.951 nan 8.270 nan 0.000 0.413 47 G N 1.444 110.249 108.800 0.008 0.000 2.695 47 G HA2 0.672 4.632 3.960 -0.001 0.000 0.290 47 G HA3 0.672 4.632 3.960 -0.001 0.000 0.290 47 G C -1.765 173.113 174.900 -0.037 0.000 1.410 47 G CA -0.735 44.367 45.100 0.003 0.000 0.844 47 G HN 0.439 nan 8.290 nan 0.000 0.478 48 M N 0.985 120.573 119.600 -0.019 0.000 2.134 48 M HA 0.419 4.898 4.480 -0.001 0.000 0.310 48 M C -0.259 176.039 176.300 -0.003 0.000 0.966 48 M CA -0.560 54.724 55.300 -0.026 0.000 0.922 48 M CB 1.897 34.486 32.600 -0.020 0.000 1.537 48 M HN 0.222 nan 8.290 nan 0.000 0.424 49 V N 2.423 122.340 119.914 0.003 0.000 2.498 49 V HA 0.412 4.531 4.120 -0.001 0.000 0.279 49 V C 0.432 176.544 176.094 0.030 0.000 1.048 49 V CA -0.548 61.766 62.300 0.023 0.000 0.967 49 V CB 1.259 33.104 31.823 0.037 0.000 0.988 49 V HN 0.860 nan 8.190 nan 0.000 0.473 50 S N 2.827 118.546 115.700 0.032 0.000 2.580 50 S HA 0.331 4.800 4.470 -0.001 0.000 0.274 50 S C 1.104 175.737 174.600 0.056 0.000 1.329 50 S CA 0.124 58.347 58.200 0.038 0.000 1.036 50 S CB 1.271 64.489 63.200 0.029 0.000 0.919 50 S HN 1.050 nan 8.310 nan 0.000 0.515 51 T N -1.948 112.645 114.554 0.066 0.000 2.969 51 T HA 0.188 4.538 4.350 -0.001 0.000 0.258 51 T C -0.032 174.713 174.700 0.076 0.000 0.962 51 T CA -0.144 62.011 62.100 0.091 0.000 0.903 51 T CB -0.114 68.828 68.868 0.123 0.000 1.177 51 T HN 0.573 nan 8.240 nan 0.000 0.511 52 D N 2.051 122.481 120.400 0.051 0.000 2.701 52 D HA -0.134 4.505 4.640 -0.001 0.000 0.235 52 D C 0.055 176.378 176.300 0.039 0.000 1.155 52 D CA 1.136 55.156 54.000 0.032 0.000 0.649 52 D CB -1.379 39.436 40.800 0.024 0.000 1.050 52 D HN 0.824 nan 8.370 nan 0.000 0.425 53 I N -3.790 116.814 120.570 0.057 0.000 2.785 53 I HA 0.612 4.781 4.170 -0.001 0.000 0.302 53 I C -0.226 175.891 176.117 -0.001 0.000 1.069 53 I CA -0.772 60.568 61.300 0.067 0.000 1.045 53 I CB 2.489 40.588 38.000 0.165 0.000 1.236 53 I HN -0.247 nan 8.210 nan 0.000 0.429 54 S N 3.522 119.199 115.700 -0.038 0.000 2.568 54 S HA 0.859 5.328 4.470 -0.001 0.000 0.302 54 S C -0.872 173.712 174.600 -0.026 0.000 1.082 54 S CA -0.568 57.525 58.200 -0.179 0.000 1.009 54 S CB 1.613 64.693 63.200 -0.200 0.000 1.069 54 S HN 0.638 nan 8.310 nan 0.000 0.500 55 F N -1.423 118.519 119.950 -0.014 0.000 2.631 55 F HA 0.699 5.225 4.527 -0.001 0.000 0.308 55 F C -0.658 175.141 175.800 -0.002 0.000 1.097 55 F CA -0.903 57.085 58.000 -0.021 0.000 0.952 55 F CB 1.117 40.095 39.000 -0.038 0.000 1.307 55 F HN 0.296 nan 8.300 nan 0.000 0.450 56 T N 3.222 117.921 114.554 0.242 0.000 2.770 56 T HA 0.510 4.859 4.350 -0.001 0.000 0.297 56 T C 0.042 174.859 174.700 0.194 0.000 0.997 56 T CA -0.676 61.533 62.100 0.181 0.000 0.949 56 T CB 0.937 69.855 68.868 0.083 0.000 0.941 56 T HN 0.766 nan 8.240 nan 0.000 0.457 57 V N 2.884 122.937 119.914 0.232 0.000 3.051 57 V HA 0.468 4.587 4.120 -0.001 0.000 0.306 57 V C -2.507 173.634 176.094 0.078 0.000 1.083 57 V CA -2.248 60.127 62.300 0.124 0.000 1.104 57 V CB -0.241 31.667 31.823 0.142 0.000 1.027 57 V HN 0.491 nan 8.190 nan 0.000 0.483 58 P HA 0.156 nan 4.420 nan 0.000 0.270 58 P C -0.224 177.107 177.300 0.051 0.000 1.223 58 P CA -0.211 62.912 63.100 0.039 0.000 0.785 58 P CB 0.325 32.042 31.700 0.027 0.000 0.923 59 V N 2.146 122.087 119.914 0.045 0.000 2.617 59 V HA 0.222 4.342 4.120 -0.001 0.000 0.304 59 V C 1.599 177.722 176.094 0.048 0.000 1.040 59 V CA 2.234 64.562 62.300 0.047 0.000 1.149 59 V CB -0.443 31.403 31.823 0.037 0.000 0.914 59 V HN 1.034 nan 8.190 nan 0.000 0.487 60 G N 3.464 112.299 108.800 0.058 0.000 2.157 60 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.239 60 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.239 60 G C 0.223 175.169 174.900 0.077 0.000 0.982 60 G CA 0.439 45.575 45.100 0.060 0.000 0.650 60 G HN 1.327 nan 8.290 nan 0.000 0.527 61 T N -1.984 112.625 114.554 0.092 0.000 2.864 61 T HA 0.801 5.150 4.350 -0.001 0.000 0.289 61 T C -0.513 174.303 174.700 0.193 0.000 1.082 61 T CA -0.211 61.950 62.100 0.103 0.000 1.009 61 T CB 2.631 71.519 68.868 0.033 0.000 1.234 61 T HN 1.590 nan 8.240 nan 0.000 0.526 62 Y N -1.161 119.177 120.300 0.063 0.000 2.605 62 Y HA 0.832 5.381 4.550 -0.001 0.000 0.343 62 Y C -0.154 175.806 175.900 0.100 0.000 1.036 62 Y CA -1.594 56.559 58.100 0.087 0.000 1.065 62 Y CB 0.955 39.457 38.460 0.071 0.000 1.288 62 Y HN 0.982 nan 8.280 nan 0.000 0.481 63 G N 2.236 111.094 108.800 0.096 0.000 2.320 63 G HA2 0.459 4.419 3.960 -0.001 0.000 0.300 63 G HA3 0.459 4.419 3.960 -0.001 0.000 0.300 63 G C -1.187 173.713 174.900 0.000 0.000 1.126 63 G CA -1.037 44.064 45.100 0.001 0.000 0.896 63 G HN 0.841 nan 8.290 nan 0.000 0.436 64 R N 3.211 123.583 120.500 -0.215 0.000 2.255 64 R HA 0.334 4.674 4.340 -0.001 0.000 0.326 64 R C -0.441 175.883 176.300 0.040 0.000 0.986 64 R CA -0.883 55.202 56.100 -0.025 0.000 0.847 64 R CB 0.679 30.913 30.300 -0.110 0.000 1.111 64 R HN 0.256 nan 8.270 nan 0.000 0.452 65 I N 4.169 124.807 120.570 0.113 0.000 2.322 65 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 65 I C 0.248 176.401 176.117 0.060 0.000 1.060 65 I CA 0.054 61.410 61.300 0.093 0.000 1.309 65 I CB 0.509 38.578 38.000 0.116 0.000 1.415 65 I HN 0.702 nan 8.210 nan 0.000 0.492 66 A N 9.852 132.692 122.820 0.033 0.000 2.423 66 A HA 0.920 5.239 4.320 -0.001 0.000 0.304 66 A C -2.657 174.930 177.584 0.005 0.000 1.104 66 A CA -1.499 50.551 52.037 0.021 0.000 0.757 66 A CB 1.769 20.772 19.000 0.005 0.000 1.313 66 A HN 0.434 nan 8.150 nan 0.000 0.423 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C -0.969 176.315 177.300 -0.026 0.000 1.218 67 P CA -0.073 63.019 63.100 -0.012 0.000 0.780 67 P CB 0.483 32.178 31.700 -0.008 0.000 0.901 68 R N 1.840 122.318 120.500 -0.036 0.000 2.216 68 R HA 0.213 4.552 4.340 -0.001 0.000 0.332 68 R C 1.380 177.652 176.300 -0.046 0.000 1.056 68 R CA -0.341 55.733 56.100 -0.043 0.000 0.901 68 R CB -0.011 30.263 30.300 -0.044 0.000 1.039 68 R HN 0.449 nan 8.270 nan 0.000 0.456 69 S N 2.526 118.201 115.700 -0.041 0.000 2.387 69 S HA -0.186 4.284 4.470 -0.001 0.000 0.230 69 S C 2.028 176.602 174.600 -0.044 0.000 1.035 69 S CA 1.776 59.952 58.200 -0.041 0.000 1.014 69 S CB -0.162 63.017 63.200 -0.034 0.000 0.836 69 S HN 0.929 nan 8.310 nan 0.000 0.466 70 G N 1.634 110.410 108.800 -0.039 0.000 2.421 70 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 70 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 70 G C 1.302 176.169 174.900 -0.056 0.000 1.171 70 G CA 0.689 45.768 45.100 -0.034 0.000 0.775 70 G HN 0.461 nan 8.290 nan 0.000 0.543 71 L N 0.615 121.789 121.223 -0.081 0.000 2.131 71 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 71 L C 3.385 180.144 176.870 -0.186 0.000 1.092 71 L CA 0.871 55.606 54.840 -0.174 0.000 0.759 71 L CB -0.445 41.486 42.059 -0.213 0.000 0.903 71 L HN 0.329 nan 8.230 nan 0.000 0.435 72 A N -0.094 122.656 122.820 -0.115 0.000 1.855 72 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 72 A C 2.330 179.867 177.584 -0.079 0.000 1.191 72 A CA 1.702 53.684 52.037 -0.091 0.000 0.613 72 A CB -0.820 18.139 19.000 -0.068 0.000 0.829 72 A HN 0.154 nan 8.150 nan 0.000 0.442 73 V N -0.115 119.761 119.914 -0.063 0.000 2.343 73 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 73 V C 2.396 178.465 176.094 -0.042 0.000 1.051 73 V CA 2.453 64.725 62.300 -0.047 0.000 1.036 73 V CB -0.558 31.244 31.823 -0.035 0.000 0.654 73 V HN 0.552 nan 8.190 nan 0.000 0.451 74 K N -0.435 119.936 120.400 -0.050 0.000 2.308 74 K HA 0.143 4.462 4.320 -0.001 0.000 0.197 74 K C 1.129 177.702 176.600 -0.045 0.000 1.049 74 K CA 0.631 56.898 56.287 -0.033 0.000 0.991 74 K CB 0.167 32.658 32.500 -0.014 0.000 0.836 74 K HN 0.444 nan 8.250 nan 0.000 0.500 75 N N -0.493 118.138 118.700 -0.115 0.000 2.160 75 N HA 0.063 4.803 4.740 -0.001 0.000 0.226 75 N C 0.238 175.655 175.510 -0.154 0.000 1.256 75 N CA 0.579 53.531 53.050 -0.163 0.000 0.890 75 N CB 1.960 40.206 38.487 -0.402 0.000 1.116 75 N HN 0.233 nan 8.380 nan 0.000 0.517 76 G N 1.588 110.333 108.800 -0.091 0.000 2.147 76 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 76 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 76 G C -0.054 174.860 174.900 0.025 0.000 1.005 76 G CA -0.172 44.926 45.100 -0.004 0.000 0.713 76 G HN 0.218 nan 8.290 nan 0.000 0.515 77 I N 0.158 120.667 120.570 -0.102 0.000 2.428 77 I HA 0.580 4.750 4.170 -0.001 0.000 0.289 77 I C 0.398 176.518 176.117 0.006 0.000 1.019 77 I CA -0.358 60.883 61.300 -0.099 0.000 1.351 77 I CB 1.446 39.243 38.000 -0.338 0.000 1.412 77 I HN 0.362 nan 8.210 nan 0.000 0.513 78 Q N 4.126 123.990 119.800 0.106 0.000 2.315 78 Q HA 0.424 4.764 4.340 -0.001 0.000 0.273 78 Q C -0.766 175.292 176.000 0.096 0.000 1.053 78 Q CA -0.650 55.245 55.803 0.153 0.000 0.817 78 Q CB 1.854 30.794 28.738 0.335 0.000 1.326 78 Q HN 0.787 nan 8.270 nan 0.000 0.423 79 T N 0.239 114.824 114.554 0.051 0.000 2.910 79 T HA 0.794 5.143 4.350 -0.001 0.000 0.293 79 T C 0.487 175.180 174.700 -0.012 0.000 1.015 79 T CA -0.129 61.951 62.100 -0.033 0.000 1.094 79 T CB 1.278 70.144 68.868 -0.003 0.000 0.968 79 T HN 0.644 nan 8.240 nan 0.000 0.521 80 G N -0.136 108.536 108.800 -0.213 0.000 2.820 80 G HA2 0.701 4.661 3.960 -0.001 0.000 0.291 80 G HA3 0.701 4.661 3.960 -0.001 0.000 0.291 80 G C 0.471 175.366 174.900 -0.008 0.000 1.323 80 G CA -0.394 44.660 45.100 -0.076 0.000 1.055 80 G HN 1.477 nan 8.290 nan 0.000 0.520 81 A N -1.190 121.666 122.820 0.059 0.000 5.395 81 A HA 0.237 4.556 4.320 -0.001 0.000 0.324 81 A C 2.317 179.927 177.584 0.044 0.000 1.813 81 A CA 3.592 55.648 52.037 0.031 0.000 0.714 81 A CB -1.368 17.623 19.000 -0.015 0.000 1.374 81 A HN 2.923 nan 8.150 nan 0.000 0.390 82 G N -4.462 104.360 108.800 0.036 0.000 2.218 82 G HA2 0.101 4.060 3.960 -0.001 0.000 0.216 82 G HA3 0.101 4.060 3.960 -0.001 0.000 0.216 82 G C 0.394 175.394 174.900 0.167 0.000 0.994 82 G CA 0.636 45.792 45.100 0.093 0.000 0.637 82 G HN 2.001 nan 8.290 nan 0.000 0.505 83 V N 2.601 122.583 119.914 0.113 0.000 2.322 83 V HA 0.482 4.602 4.120 -0.001 0.000 0.258 83 V C 0.646 176.798 176.094 0.098 0.000 1.074 83 V CA -0.514 61.872 62.300 0.143 0.000 0.909 83 V CB 1.224 33.001 31.823 -0.076 0.000 1.090 83 V HN 0.359 nan 8.190 nan 0.000 0.486 84 V N 4.262 124.322 119.914 0.244 0.000 2.385 84 V HA 0.316 4.435 4.120 -0.001 0.000 0.269 84 V C 0.290 176.525 176.094 0.234 0.000 1.043 84 V CA -0.706 61.687 62.300 0.155 0.000 0.906 84 V CB 0.955 32.924 31.823 0.244 0.000 0.995 84 V HN 0.711 nan 8.190 nan 0.000 0.467 85 D N 3.435 123.910 120.400 0.125 0.000 2.304 85 D HA 0.132 4.771 4.640 -0.001 0.000 0.247 85 D C 1.140 177.547 176.300 0.179 0.000 1.089 85 D CA -0.369 53.714 54.000 0.138 0.000 0.910 85 D CB 1.639 42.481 40.800 0.070 0.000 1.199 85 D HN 0.506 nan 8.370 nan 0.000 0.426 86 R N 1.244 121.843 120.500 0.165 0.000 2.200 86 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 86 R C 0.743 177.111 176.300 0.112 0.000 1.127 86 R CA 1.552 57.740 56.100 0.148 0.000 0.989 86 R CB 0.120 30.493 30.300 0.122 0.000 0.869 86 R HN 0.404 nan 8.270 nan 0.000 0.459 87 D N -1.405 119.058 120.400 0.104 0.000 2.328 87 D HA -0.128 4.511 4.640 -0.001 0.000 0.221 87 D C -0.298 176.059 176.300 0.095 0.000 1.072 87 D CA -0.284 53.762 54.000 0.077 0.000 0.850 87 D CB -0.405 40.430 40.800 0.060 0.000 0.922 87 D HN 0.193 nan 8.370 nan 0.000 0.516 88 Y N 2.019 122.300 120.300 -0.032 0.000 2.436 88 Y HA 0.324 4.873 4.550 -0.001 0.000 0.336 88 Y C 1.128 176.963 175.900 -0.108 0.000 1.049 88 Y CA -0.114 57.941 58.100 -0.074 0.000 1.294 88 Y CB 1.178 39.577 38.460 -0.101 0.000 1.179 88 Y HN -0.015 nan 8.280 nan 0.000 0.520 89 T N 1.340 115.530 114.554 -0.608 0.000 3.084 89 T HA 0.392 4.741 4.350 -0.001 0.000 0.270 89 T C 0.769 175.035 174.700 -0.722 0.000 1.008 89 T CA 0.090 61.864 62.100 -0.542 0.000 0.900 89 T CB -0.287 68.418 68.868 -0.272 0.000 1.084 89 T HN 0.715 nan 8.240 nan 0.000 0.538 90 G N 0.763 108.766 108.800 -1.328 0.000 2.563 90 G HA2 0.432 4.391 3.960 -0.001 0.000 0.283 90 G HA3 0.432 4.391 3.960 -0.001 0.000 0.283 90 G C -0.578 174.008 174.900 -0.523 0.000 1.309 90 G CA -0.750 43.898 45.100 -0.752 0.000 1.022 90 G HN 0.506 nan 8.290 nan 0.000 0.501 91 E N -1.058 119.046 120.200 -0.161 0.000 2.384 91 E HA 0.177 4.526 4.350 -0.001 0.000 0.266 91 E C -0.503 176.154 176.600 0.095 0.000 1.012 91 E CA -0.429 55.941 56.400 -0.050 0.000 0.901 91 E CB 0.821 30.517 29.700 -0.007 0.000 0.967 91 E HN 0.030 nan 8.360 nan 0.000 0.435 92 V N 6.449 126.394 119.914 0.053 0.000 2.356 92 V HA 0.115 4.234 4.120 -0.001 0.000 0.258 92 V C 0.270 176.417 176.094 0.089 0.000 1.065 92 V CA -0.147 62.210 62.300 0.095 0.000 0.935 92 V CB 0.283 32.090 31.823 -0.027 0.000 1.061 92 V HN 0.573 nan 8.190 nan 0.000 0.484 93 K N 3.307 123.749 120.400 0.071 0.000 2.118 93 K HA 0.612 4.931 4.320 -0.001 0.000 0.264 93 K C -0.718 175.899 176.600 0.030 0.000 1.000 93 K CA -0.703 55.611 56.287 0.046 0.000 0.929 93 K CB 2.129 34.646 32.500 0.029 0.000 1.021 93 K HN 0.362 nan 8.250 nan 0.000 0.463 94 V N 2.702 122.629 119.914 0.022 0.000 2.370 94 V HA 0.121 4.240 4.120 -0.001 0.000 0.279 94 V C 0.010 176.070 176.094 -0.057 0.000 1.029 94 V CA -0.937 61.362 62.300 -0.002 0.000 0.870 94 V CB 1.381 33.216 31.823 0.020 0.000 0.984 94 V HN 0.440 nan 8.190 nan 0.000 0.451 95 V N 7.069 126.914 119.914 -0.115 0.000 2.488 95 V HA 0.357 4.477 4.120 -0.001 0.000 0.277 95 V C 0.051 175.928 176.094 -0.362 0.000 1.046 95 V CA -0.111 62.043 62.300 -0.244 0.000 0.986 95 V CB 1.076 32.725 31.823 -0.291 0.000 0.989 95 V HN 0.602 nan 8.190 nan 0.000 0.475 96 L N 5.559 126.551 121.223 -0.385 0.000 2.385 96 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 96 L C -0.888 175.730 176.870 -0.420 0.000 0.990 96 L CA -0.317 54.328 54.840 -0.326 0.000 0.821 96 L CB 1.988 44.003 42.059 -0.074 0.000 1.279 96 L HN 0.476 nan 8.230 nan 0.000 0.412 97 F N 1.441 121.406 119.950 0.025 0.000 2.422 97 F HA 0.369 4.895 4.527 -0.001 0.000 0.333 97 F C 0.534 176.322 175.800 -0.019 0.000 1.095 97 F CA -0.688 57.297 58.000 -0.025 0.000 1.038 97 F CB 1.383 40.347 39.000 -0.059 0.000 1.156 97 F HN 0.412 nan 8.300 nan 0.000 0.483 98 N N 1.514 120.287 118.700 0.122 0.000 2.469 98 N HA 0.176 4.915 4.740 -0.001 0.000 0.253 98 N C -0.163 175.347 175.510 -0.001 0.000 0.970 98 N CA -0.343 52.750 53.050 0.072 0.000 0.940 98 N CB 0.460 38.996 38.487 0.082 0.000 1.128 98 N HN 0.572 nan 8.380 nan 0.000 0.503 99 H N -0.178 118.914 119.070 0.036 0.000 2.539 99 H HA 0.126 4.681 4.556 -0.001 0.000 0.267 99 H C 0.795 176.128 175.328 0.009 0.000 0.982 99 H CA 0.189 56.248 56.048 0.018 0.000 1.146 99 H CB 0.454 30.220 29.762 0.006 0.000 1.382 99 H HN 0.555 nan 8.280 nan 0.000 0.577 100 S N -0.207 115.554 115.700 0.103 0.000 2.681 100 S HA 0.058 4.528 4.470 -0.001 0.000 0.270 100 S C 1.016 175.647 174.600 0.053 0.000 1.209 100 S CA -0.791 57.449 58.200 0.067 0.000 0.988 100 S CB 1.237 64.467 63.200 0.049 0.000 1.006 100 S HN 0.173 nan 8.310 nan 0.000 0.558 101 Q N 0.017 119.844 119.800 0.045 0.000 2.322 101 Q HA 0.261 4.601 4.340 -0.001 0.000 0.203 101 Q C -0.437 175.590 176.000 0.045 0.000 0.923 101 Q CA 0.330 56.156 55.803 0.039 0.000 0.949 101 Q CB -0.194 28.562 28.738 0.031 0.000 1.039 101 Q HN 0.526 nan 8.270 nan 0.000 0.496 102 R N 0.321 120.857 120.500 0.060 0.000 2.621 102 R HA 0.304 4.643 4.340 -0.001 0.000 0.292 102 R C -0.889 175.474 176.300 0.104 0.000 0.969 102 R CA -0.700 55.445 56.100 0.075 0.000 0.887 102 R CB 1.236 31.585 30.300 0.082 0.000 1.180 102 R HN -0.104 nan 8.270 nan 0.000 0.450 103 D N 1.552 122.010 120.400 0.097 0.000 2.414 103 D HA 0.008 4.647 4.640 -0.001 0.000 0.242 103 D C -0.878 175.532 176.300 0.184 0.000 1.129 103 D CA 0.301 54.369 54.000 0.114 0.000 0.885 103 D CB 0.499 41.339 40.800 0.065 0.000 1.198 103 D HN 0.312 nan 8.370 nan 0.000 0.437 104 F N 1.514 121.476 119.950 0.020 0.000 2.332 104 F HA 0.446 4.973 4.527 -0.001 0.000 0.368 104 F C -0.029 175.780 175.800 0.015 0.000 1.110 104 F CA -0.973 57.038 58.000 0.019 0.000 1.087 104 F CB 0.617 39.630 39.000 0.022 0.000 1.235 104 F HN 0.314 nan 8.300 nan 0.000 0.470 105 A N 8.097 130.643 122.820 -0.457 0.000 2.444 105 A HA 0.449 4.768 4.320 -0.001 0.000 0.273 105 A C -0.406 176.785 177.584 -0.654 0.000 1.136 105 A CA -0.194 51.585 52.037 -0.430 0.000 0.799 105 A CB -0.314 18.551 19.000 -0.225 0.000 1.081 105 A HN 0.784 nan 8.150 nan 0.000 0.509 106 I N 3.607 123.913 120.570 -0.438 0.000 2.354 106 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 106 I C 0.008 176.039 176.117 -0.143 0.000 0.989 106 I CA -0.657 60.463 61.300 -0.301 0.000 1.188 106 I CB 1.634 39.530 38.000 -0.173 0.000 1.342 106 I HN 0.498 nan 8.210 nan 0.000 0.457 107 K N 5.170 125.511 120.400 -0.097 0.000 2.156 107 K HA 0.343 4.662 4.320 -0.001 0.000 0.250 107 K C -0.359 176.239 176.600 -0.004 0.000 0.955 107 K CA -1.058 55.203 56.287 -0.043 0.000 0.855 107 K CB 1.559 34.038 32.500 -0.034 0.000 1.101 107 K HN 0.444 nan 8.250 nan 0.000 0.434 108 K N 0.310 120.713 120.400 0.006 0.000 2.513 108 K HA -0.151 4.169 4.320 -0.001 0.000 0.275 108 K C 0.720 177.347 176.600 0.045 0.000 1.025 108 K CA 1.709 58.012 56.287 0.026 0.000 1.125 108 K CB -0.257 32.251 32.500 0.013 0.000 0.843 108 K HN 0.830 nan 8.250 nan 0.000 0.486 109 G N 3.216 112.069 108.800 0.088 0.000 2.234 109 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.235 109 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.235 109 G C -0.473 174.568 174.900 0.235 0.000 0.997 109 G CA 0.112 45.289 45.100 0.129 0.000 0.623 109 G HN 0.711 nan 8.290 nan 0.000 0.514 110 D N 1.144 121.637 120.400 0.154 0.000 2.345 110 D HA 0.449 5.088 4.640 -0.001 0.000 0.247 110 D C 0.958 177.314 176.300 0.095 0.000 1.108 110 D CA -0.084 53.987 54.000 0.119 0.000 0.894 110 D CB 0.540 41.367 40.800 0.044 0.000 1.203 110 D HN 0.379 nan 8.370 nan 0.000 0.430 111 R N 1.011 121.504 120.500 -0.011 0.000 2.347 111 R HA 0.212 4.552 4.340 -0.001 0.000 0.304 111 R C 0.832 177.105 176.300 -0.046 0.000 1.072 111 R CA -0.290 55.684 56.100 -0.210 0.000 0.980 111 R CB 0.839 30.960 30.300 -0.299 0.000 0.986 111 R HN 0.327 nan 8.270 nan 0.000 0.448 112 V N -1.388 118.503 119.914 -0.038 0.000 3.502 112 V HA 0.575 4.694 4.120 -0.001 0.000 0.288 112 V C 0.305 176.409 176.094 0.015 0.000 1.461 112 V CA 0.493 62.824 62.300 0.052 0.000 1.029 112 V CB 0.309 32.185 31.823 0.088 0.000 0.843 112 V HN 0.763 nan 8.190 nan 0.000 0.438 113 A N 0.765 123.568 122.820 -0.029 0.000 2.438 113 A HA 0.773 5.093 4.320 -0.001 0.000 0.301 113 A C -1.606 175.954 177.584 -0.039 0.000 1.101 113 A CA -0.208 51.817 52.037 -0.019 0.000 0.621 113 A CB 1.068 20.074 19.000 0.009 0.000 1.350 113 A HN 0.731 nan 8.150 nan 0.000 0.496 114 Q N -0.364 119.425 119.800 -0.018 0.000 2.416 114 Q HA 0.739 5.079 4.340 -0.001 0.000 0.281 114 Q C -1.810 174.194 176.000 0.007 0.000 1.067 114 Q CA -0.874 54.919 55.803 -0.016 0.000 0.809 114 Q CB 1.949 30.666 28.738 -0.036 0.000 1.418 114 Q HN 1.096 nan 8.270 nan 0.000 0.411 115 L N 2.667 123.906 121.223 0.027 0.000 2.272 115 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 115 L C -1.523 175.367 176.870 0.034 0.000 1.032 115 L CA -0.502 54.332 54.840 -0.011 0.000 0.810 115 L CB 1.093 43.062 42.059 -0.151 0.000 1.205 115 L HN 0.751 nan 8.230 nan 0.000 0.422 116 I N 5.903 126.449 120.570 -0.040 0.000 2.433 116 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 116 I C -0.509 175.534 176.117 -0.124 0.000 1.001 116 I CA -0.667 60.598 61.300 -0.058 0.000 1.119 116 I CB 1.769 39.718 38.000 -0.085 0.000 1.289 116 I HN 0.469 nan 8.210 nan 0.000 0.438 117 L N 6.411 127.594 121.223 -0.067 0.000 2.375 117 L HA 0.243 4.583 4.340 -0.001 0.000 0.276 117 L C 0.116 176.904 176.870 -0.136 0.000 1.162 117 L CA -0.341 54.438 54.840 -0.102 0.000 0.991 117 L CB -0.441 41.608 42.059 -0.017 0.000 1.315 117 L HN 0.485 nan 8.230 nan 0.000 0.431 118 E N 3.623 123.651 120.200 -0.287 0.000 2.257 118 E HA 0.159 4.508 4.350 -0.001 0.000 0.278 118 E C -0.261 176.295 176.600 -0.073 0.000 1.049 118 E CA -0.226 56.038 56.400 -0.227 0.000 0.876 118 E CB 1.123 30.558 29.700 -0.442 0.000 1.035 118 E HN 0.387 nan 8.360 nan 0.000 0.419 119 K N 3.039 123.439 120.400 -0.000 0.000 2.295 119 K HA 0.425 4.744 4.320 -0.001 0.000 0.270 119 K C 0.538 177.196 176.600 0.096 0.000 1.011 119 K CA -0.051 56.266 56.287 0.049 0.000 0.953 119 K CB 0.561 33.080 32.500 0.033 0.000 0.956 119 K HN 0.475 nan 8.250 nan 0.000 0.477 120 I N -2.783 117.853 120.570 0.110 0.000 3.102 120 I HA 0.356 4.525 4.170 -0.001 0.000 0.310 120 I C -0.932 175.230 176.117 0.075 0.000 1.246 120 I CA -1.513 59.858 61.300 0.118 0.000 0.979 120 I CB 1.807 39.916 38.000 0.181 0.000 1.267 120 I HN 0.114 nan 8.210 nan 0.000 0.451 121 V N 3.157 123.104 119.914 0.055 0.000 2.385 121 V HA 0.203 4.323 4.120 -0.001 0.000 0.269 121 V C -0.041 176.074 176.094 0.035 0.000 1.043 121 V CA 0.046 62.369 62.300 0.039 0.000 0.906 121 V CB 0.636 32.475 31.823 0.028 0.000 0.995 121 V HN 0.949 nan 8.190 nan 0.000 0.467 122 D N 2.164 122.586 120.400 0.037 0.000 2.431 122 D HA 0.023 4.662 4.640 -0.001 0.000 0.213 122 D C 0.442 176.756 176.300 0.023 0.000 1.130 122 D CA -0.088 53.931 54.000 0.031 0.000 0.834 122 D CB 0.317 41.143 40.800 0.044 0.000 0.985 122 D HN 0.612 nan 8.370 nan 0.000 0.504 123 D N 0.359 120.772 120.400 0.021 0.000 2.788 123 D HA 0.313 4.953 4.640 -0.001 0.000 0.289 123 D C 0.375 176.682 176.300 0.013 0.000 1.340 123 D CA -0.777 53.233 54.000 0.016 0.000 0.831 123 D CB -0.237 40.574 40.800 0.017 0.000 1.103 123 D HN 0.182 nan 8.370 nan 0.000 0.476 124 A N 0.665 123.491 122.820 0.011 0.000 2.586 124 A HA 0.058 4.377 4.320 -0.001 0.000 0.231 124 A C 0.320 177.908 177.584 0.007 0.000 1.055 124 A CA 0.288 52.331 52.037 0.009 0.000 0.756 124 A CB 0.088 19.091 19.000 0.006 0.000 0.988 124 A HN 0.374 nan 8.150 nan 0.000 0.509 125 Q N 1.258 121.062 119.800 0.006 0.000 2.466 125 Q HA 0.419 4.758 4.340 -0.001 0.000 0.242 125 Q C -0.898 175.104 176.000 0.004 0.000 1.046 125 Q CA -0.058 55.748 55.803 0.005 0.000 0.841 125 Q CB 1.042 29.783 28.738 0.005 0.000 1.193 125 Q HN 0.678 nan 8.270 nan 0.000 0.508 126 I N 2.742 123.314 120.570 0.002 0.000 2.668 126 I HA -0.004 4.165 4.170 -0.001 0.000 0.285 126 I C -0.413 175.704 176.117 0.001 0.000 1.168 126 I CA 0.166 61.467 61.300 0.001 0.000 1.424 126 I CB 0.457 38.457 38.000 -0.000 0.000 1.377 126 I HN 0.248 nan 8.210 nan 0.000 0.560 127 V N 7.485 127.399 119.914 0.001 0.000 2.588 127 V HA 0.314 4.433 4.120 -0.001 0.000 0.304 127 V C -0.086 176.009 176.094 0.001 0.000 1.042 127 V CA -0.830 61.471 62.300 0.001 0.000 0.877 127 V CB 1.814 33.638 31.823 0.002 0.000 0.996 127 V HN 0.307 nan 8.190 nan 0.000 0.425 128 V N 5.721 125.635 119.914 0.000 0.000 2.461 128 V HA 0.537 4.656 4.120 -0.001 0.000 0.275 128 V C 0.150 176.245 176.094 0.000 0.000 1.047 128 V CA -0.114 62.186 62.300 0.000 0.000 0.955 128 V CB 1.441 33.264 31.823 -0.000 0.000 0.988 128 V HN 0.791 nan 8.190 nan 0.000 0.471 129 V N 1.426 121.340 119.914 0.000 0.000 3.074 129 V HA 0.590 4.709 4.120 -0.001 0.000 0.314 129 V C 0.618 176.712 176.094 0.000 0.000 1.117 129 V CA -0.574 61.726 62.300 0.000 0.000 1.014 129 V CB 2.015 33.838 31.823 0.001 0.000 1.057 129 V HN 0.609 nan 8.190 nan 0.000 0.438 130 D N 1.447 121.847 120.400 0.000 0.000 2.117 130 D HA 0.017 4.656 4.640 -0.001 0.000 0.198 130 D C 0.793 177.093 176.300 -0.000 0.000 0.982 130 D CA 1.895 55.895 54.000 -0.000 0.000 0.828 130 D CB 0.204 41.004 40.800 0.000 0.000 0.967 130 D HN 1.132 nan 8.370 nan 0.000 0.464 131 S N -1.598 114.102 115.700 0.000 0.000 2.547 131 S HA 0.482 4.951 4.470 -0.001 0.000 0.270 131 S C -0.652 173.948 174.600 0.000 0.000 1.150 131 S CA -1.139 57.061 58.200 0.000 0.000 0.850 131 S CB 0.826 64.026 63.200 0.000 0.000 1.118 131 S HN 0.070 nan 8.310 nan 0.000 0.461 132 L N 0.000 121.223 121.223 0.000 0.000 2.949 132 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 132 L CA 0.000 54.840 54.840 0.001 0.000 0.813 132 L CB 0.000 42.059 42.059 0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502