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_R DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE 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 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.296 56.287 0.016 0.000 0.838 7 K CB 0.000 32.511 32.500 0.018 0.000 1.064 8 V N 1.749 121.668 119.914 0.008 0.000 2.472 8 V HA 0.393 4.512 4.120 -0.001 0.000 0.290 8 V C -0.524 175.560 176.094 -0.016 0.000 1.037 8 V CA -0.886 61.413 62.300 -0.000 0.000 0.908 8 V CB 1.634 33.459 31.823 0.004 0.000 0.985 8 V HN 0.261 nan 8.190 nan 0.000 0.454 9 L N 6.345 127.538 121.223 -0.049 0.000 2.262 9 L HA 0.468 4.808 4.340 -0.001 0.000 0.288 9 L C 0.057 176.893 176.870 -0.056 0.000 1.035 9 L CA 0.002 54.786 54.840 -0.093 0.000 0.820 9 L CB 0.635 42.542 42.059 -0.252 0.000 1.204 9 L HN 0.518 nan 8.230 nan 0.000 0.424 10 K N 6.678 127.080 120.400 0.002 0.000 2.312 10 K HA 0.442 4.761 4.320 -0.001 0.000 0.287 10 K C -0.876 175.761 176.600 0.063 0.000 1.062 10 K CA -0.429 55.873 56.287 0.025 0.000 0.934 10 K CB 1.156 33.677 32.500 0.035 0.000 1.027 10 K HN 0.492 nan 8.250 nan 0.000 0.478 11 I N 3.034 123.628 120.570 0.041 0.000 2.406 11 I HA 0.184 4.353 4.170 -0.001 0.000 0.290 11 I C -0.084 176.064 176.117 0.052 0.000 0.999 11 I CA -0.493 60.851 61.300 0.074 0.000 1.124 11 I CB 1.566 39.584 38.000 0.030 0.000 1.289 11 I HN 0.628 nan 8.210 nan 0.000 0.441 12 Q N 6.685 126.520 119.800 0.059 0.000 2.333 12 Q HA 0.520 4.859 4.340 -0.001 0.000 0.265 12 Q C -1.582 174.433 176.000 0.025 0.000 0.989 12 Q CA -0.708 55.109 55.803 0.023 0.000 0.842 12 Q CB 1.767 30.503 28.738 -0.004 0.000 1.262 12 Q HN 0.591 nan 8.270 nan 0.000 0.451 13 L N 5.018 126.250 121.223 0.015 0.000 2.261 13 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 13 L C 1.103 177.974 176.870 0.001 0.000 1.059 13 L CA -0.231 54.616 54.840 0.013 0.000 0.816 13 L CB 0.774 42.837 42.059 0.006 0.000 1.191 13 L HN 0.642 nan 8.230 nan 0.000 0.431 14 R N 0.988 121.488 120.500 0.001 0.000 2.210 14 R HA 0.056 4.396 4.340 -0.001 0.000 0.203 14 R C 0.533 176.828 176.300 -0.007 0.000 1.010 14 R CA 0.440 56.534 56.100 -0.009 0.000 1.008 14 R CB 0.297 30.588 30.300 -0.014 0.000 0.923 14 R HN 0.768 nan 8.270 nan 0.000 0.469 15 S N -2.171 113.528 115.700 -0.002 0.000 2.671 15 S HA 0.523 4.992 4.470 -0.001 0.000 0.277 15 S C 0.383 174.980 174.600 -0.005 0.000 1.165 15 S CA -0.484 57.714 58.200 -0.004 0.000 0.822 15 S CB 1.679 64.878 63.200 -0.002 0.000 1.150 15 S HN -0.016 nan 8.310 nan 0.000 0.479 16 A N 0.884 123.700 122.820 -0.008 0.000 2.172 16 A HA 0.152 4.471 4.320 -0.001 0.000 0.216 16 A C 1.821 179.398 177.584 -0.012 0.000 1.154 16 A CA 1.455 53.486 52.037 -0.011 0.000 0.701 16 A CB -1.161 17.832 19.000 -0.011 0.000 0.789 16 A HN 0.831 nan 8.150 nan 0.000 0.465 17 S N -0.225 115.472 115.700 -0.006 0.000 2.496 17 S HA 0.350 4.819 4.470 -0.001 0.000 0.224 17 S C 1.083 175.684 174.600 0.001 0.000 0.996 17 S CA 0.334 58.533 58.200 -0.003 0.000 0.927 17 S CB -0.210 62.992 63.200 0.004 0.000 0.774 17 S HN 0.733 nan 8.310 nan 0.000 0.524 18 A N 1.697 124.519 122.820 0.004 0.000 2.351 18 A HA 0.556 4.875 4.320 -0.001 0.000 0.257 18 A C 0.180 177.752 177.584 -0.021 0.000 1.087 18 A CA -0.086 51.959 52.037 0.015 0.000 0.798 18 A CB 0.289 19.304 19.000 0.026 0.000 1.033 18 A HN 0.197 nan 8.150 nan 0.000 0.488 19 T N 1.532 116.069 114.554 -0.029 0.000 2.812 19 T HA 0.436 4.785 4.350 -0.001 0.000 0.282 19 T C -0.137 174.532 174.700 -0.053 0.000 0.990 19 T CA -0.419 61.589 62.100 -0.153 0.000 0.960 19 T CB 1.209 69.790 68.868 -0.479 0.000 0.948 19 T HN 0.488 nan 8.240 nan 0.000 0.438 20 V N 5.771 125.651 119.914 -0.055 0.000 2.617 20 V HA 0.111 4.231 4.120 -0.001 0.000 0.304 20 V C -1.908 174.248 176.094 0.103 0.000 1.040 20 V CA -1.260 61.052 62.300 0.020 0.000 1.149 20 V CB -0.317 31.508 31.823 0.004 0.000 0.914 20 V HN 0.719 nan 8.190 nan 0.000 0.487 21 P HA 0.193 nan 4.420 nan 0.000 0.267 21 P C -0.272 177.197 177.300 0.283 0.000 1.200 21 P CA 0.142 63.394 63.100 0.253 0.000 0.772 21 P CB 0.341 32.092 31.700 0.084 0.000 0.855 22 T N -0.514 114.253 114.554 0.354 0.000 2.881 22 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 22 T C -0.462 174.333 174.700 0.159 0.000 1.000 22 T CA -1.177 61.084 62.100 0.268 0.000 0.978 22 T CB 1.205 70.226 68.868 0.256 0.000 0.997 22 T HN 0.086 nan 8.240 nan 0.000 0.443 23 K N 1.305 121.733 120.400 0.047 0.000 2.270 23 K HA 0.408 4.728 4.320 -0.001 0.000 0.276 23 K C 1.261 177.827 176.600 -0.058 0.000 1.023 23 K CA -0.168 56.029 56.287 -0.149 0.000 0.955 23 K CB 1.000 33.338 32.500 -0.271 0.000 0.975 23 K HN 0.903 nan 8.250 nan 0.000 0.471 24 G N 0.603 109.359 108.800 -0.074 0.000 2.796 24 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.210 24 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.210 24 G C 0.149 175.024 174.900 -0.040 0.000 1.146 24 G CA 0.230 45.309 45.100 -0.036 0.000 0.779 24 G HN 0.618 nan 8.290 nan 0.000 0.535 25 S N -2.437 113.224 115.700 -0.065 0.000 2.672 25 S HA 0.642 5.111 4.470 -0.001 0.000 0.271 25 S C 0.857 175.412 174.600 -0.076 0.000 1.171 25 S CA 0.258 58.425 58.200 -0.055 0.000 0.817 25 S CB 1.125 64.298 63.200 -0.045 0.000 1.150 25 S HN 0.538 nan 8.310 nan 0.000 0.478 26 A N 0.878 123.663 122.820 -0.058 0.000 1.929 26 A HA 0.158 4.477 4.320 -0.001 0.000 0.216 26 A C 1.847 179.386 177.584 -0.074 0.000 1.176 26 A CA 1.904 53.905 52.037 -0.059 0.000 0.628 26 A CB -1.221 17.757 19.000 -0.037 0.000 0.816 26 A HN 1.588 nan 8.150 nan 0.000 0.444 27 T N -2.870 111.643 114.554 -0.069 0.000 3.174 27 T HA 0.610 4.960 4.350 -0.001 0.000 0.269 27 T C 0.509 175.156 174.700 -0.087 0.000 1.017 27 T CA 0.302 62.360 62.100 -0.071 0.000 0.899 27 T CB -0.363 68.477 68.868 -0.048 0.000 1.077 27 T HN 0.637 nan 8.240 nan 0.000 0.552 28 A N 0.931 123.684 122.820 -0.112 0.000 2.567 28 A HA 0.609 4.928 4.320 -0.001 0.000 0.240 28 A C 1.852 179.338 177.584 -0.163 0.000 1.053 28 A CA 0.250 52.208 52.037 -0.132 0.000 0.755 28 A CB -0.268 18.637 19.000 -0.157 0.000 0.978 28 A HN 0.779 nan 8.150 nan 0.000 0.507 29 A N 2.712 125.459 122.820 -0.122 0.000 1.972 29 A HA 0.360 4.680 4.320 -0.001 0.000 0.219 29 A C 1.305 178.807 177.584 -0.136 0.000 1.169 29 A CA 1.794 53.767 52.037 -0.105 0.000 0.635 29 A CB -0.476 18.485 19.000 -0.066 0.000 0.810 29 A HN 1.711 nan 8.150 nan 0.000 0.446 30 G N -3.070 105.627 108.800 -0.170 0.000 2.730 30 G HA2 0.548 4.508 3.960 -0.001 0.000 0.289 30 G HA3 0.548 4.508 3.960 -0.001 0.000 0.289 30 G C -1.470 173.283 174.900 -0.246 0.000 1.341 30 G CA -0.662 44.360 45.100 -0.130 0.000 0.932 30 G HN 0.061 nan 8.290 nan 0.000 0.481 31 Y N 0.442 120.694 120.300 -0.080 0.000 2.341 31 Y HA 0.310 4.859 4.550 -0.001 0.000 0.338 31 Y C -0.070 175.787 175.900 -0.071 0.000 0.965 31 Y CA -1.088 56.974 58.100 -0.063 0.000 1.108 31 Y CB 1.530 39.945 38.460 -0.076 0.000 1.180 31 Y HN 0.299 nan 8.280 nan 0.000 0.458 32 D N 3.742 124.173 120.400 0.051 0.000 2.493 32 D HA 0.106 4.745 4.640 -0.001 0.000 0.240 32 D C -0.198 176.021 176.300 -0.135 0.000 1.142 32 D CA 0.765 54.692 54.000 -0.121 0.000 0.872 32 D CB 0.897 41.551 40.800 -0.244 0.000 1.173 32 D HN 0.410 nan 8.370 nan 0.000 0.467 33 I N 2.500 122.958 120.570 -0.188 0.000 2.354 33 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 33 I C -0.438 175.572 176.117 -0.178 0.000 0.989 33 I CA -0.845 60.417 61.300 -0.064 0.000 1.188 33 I CB 0.732 38.753 38.000 0.035 0.000 1.342 33 I HN 0.165 nan 8.210 nan 0.000 0.457 34 Y N 4.261 124.594 120.300 0.056 0.000 2.342 34 Y HA 0.576 5.125 4.550 -0.001 0.000 0.334 34 Y C 0.759 176.683 175.900 0.041 0.000 1.067 34 Y CA -0.902 57.224 58.100 0.044 0.000 1.128 34 Y CB 1.432 39.914 38.460 0.036 0.000 1.200 34 Y HN 0.619 nan 8.280 nan 0.000 0.464 35 A N 1.412 124.324 122.820 0.154 0.000 2.540 35 A HA 0.189 4.508 4.320 -0.001 0.000 0.239 35 A C 0.976 178.622 177.584 0.103 0.000 1.061 35 A CA 0.344 52.441 52.037 0.100 0.000 0.758 35 A CB -0.074 18.962 19.000 0.059 0.000 0.991 35 A HN 0.921 nan 8.150 nan 0.000 0.502 36 S N 0.790 116.533 115.700 0.072 0.000 2.556 36 S HA 0.308 4.777 4.470 -0.001 0.000 0.216 36 S C 0.300 174.916 174.600 0.027 0.000 0.970 36 S CA 0.215 58.443 58.200 0.047 0.000 0.912 36 S CB -0.042 63.182 63.200 0.040 0.000 0.790 36 S HN 0.815 nan 8.310 nan 0.000 0.504 37 Q N 0.609 120.423 119.800 0.023 0.000 2.353 37 Q HA 0.328 4.667 4.340 -0.001 0.000 0.275 37 Q C -2.143 173.857 176.000 -0.000 0.000 1.029 37 Q CA -0.626 55.182 55.803 0.009 0.000 0.848 37 Q CB 1.477 30.220 28.738 0.008 0.000 1.390 37 Q HN 0.118 nan 8.270 nan 0.000 0.401 38 D N 2.474 122.868 120.400 -0.011 0.000 2.455 38 D HA 0.367 5.007 4.640 -0.001 0.000 0.241 38 D C -0.554 175.730 176.300 -0.027 0.000 1.138 38 D CA 0.751 54.736 54.000 -0.026 0.000 0.877 38 D CB 0.631 41.414 40.800 -0.028 0.000 1.187 38 D HN 0.491 nan 8.370 nan 0.000 0.451 39 I N 0.400 120.944 120.570 -0.042 0.000 2.753 39 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 39 I C -1.226 174.860 176.117 -0.052 0.000 1.425 39 I CA -0.400 60.880 61.300 -0.033 0.000 1.039 39 I CB 1.853 39.844 38.000 -0.015 0.000 1.349 39 I HN 0.153 nan 8.210 nan 0.000 0.430 40 T N 7.056 121.591 114.554 -0.032 0.000 2.799 40 T HA 0.513 4.863 4.350 -0.001 0.000 0.286 40 T C -0.218 174.497 174.700 0.024 0.000 0.973 40 T CA -0.436 61.651 62.100 -0.021 0.000 1.035 40 T CB 1.030 69.889 68.868 -0.016 0.000 0.932 40 T HN 0.197 nan 8.240 nan 0.000 0.469 41 I N 5.195 125.811 120.570 0.076 0.000 2.304 41 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 41 I C -2.298 173.875 176.117 0.094 0.000 1.018 41 I CA -4.043 57.313 61.300 0.095 0.000 1.260 41 I CB 0.232 38.323 38.000 0.152 0.000 1.390 41 I HN 0.292 nan 8.210 nan 0.000 0.475 42 P HA 0.176 nan 4.420 nan 0.000 0.271 42 P C -0.250 177.089 177.300 0.066 0.000 1.218 42 P CA -0.420 62.716 63.100 0.060 0.000 0.780 42 P CB 0.600 32.329 31.700 0.047 0.000 0.901 43 A N 4.265 127.124 122.820 0.065 0.000 2.587 43 A HA 0.087 4.406 4.320 -0.001 0.000 0.235 43 A C 1.043 178.663 177.584 0.061 0.000 1.044 43 A CA 0.369 52.442 52.037 0.061 0.000 0.754 43 A CB -0.904 18.129 19.000 0.055 0.000 0.968 43 A HN 0.688 nan 8.150 nan 0.000 0.509 44 M N -0.454 119.187 119.600 0.068 0.000 2.762 44 M HA -0.200 4.279 4.480 -0.001 0.000 0.190 44 M C 0.622 176.977 176.300 0.093 0.000 0.586 44 M CA 1.432 56.784 55.300 0.087 0.000 0.620 44 M CB -2.503 30.137 32.600 0.068 0.000 2.269 44 M HN 1.173 nan 8.290 nan 0.000 0.563 45 G N -0.275 108.577 108.800 0.087 0.000 3.262 45 G HA2 0.773 4.732 3.960 -0.001 0.000 0.229 45 G HA3 0.773 4.732 3.960 -0.001 0.000 0.229 45 G C -0.520 174.462 174.900 0.137 0.000 1.280 45 G CA 0.139 45.301 45.100 0.104 0.000 0.951 45 G HN 0.471 nan 8.290 nan 0.000 0.589 46 Q N -1.771 118.097 119.800 0.114 0.000 2.501 46 Q HA 0.705 5.044 4.340 -0.001 0.000 0.288 46 Q C -0.822 175.172 176.000 -0.011 0.000 1.051 46 Q CA -0.969 54.858 55.803 0.040 0.000 0.788 46 Q CB 2.029 30.793 28.738 0.043 0.000 1.469 46 Q HN 1.090 nan 8.270 nan 0.000 0.416 47 G N 0.795 109.555 108.800 -0.068 0.000 2.682 47 G HA2 0.614 4.574 3.960 -0.001 0.000 0.290 47 G HA3 0.614 4.574 3.960 -0.001 0.000 0.290 47 G C -1.362 173.491 174.900 -0.078 0.000 1.425 47 G CA -0.878 44.195 45.100 -0.045 0.000 0.807 47 G HN 0.432 nan 8.290 nan 0.000 0.482 48 M N 0.948 120.520 119.600 -0.046 0.000 2.321 48 M HA 0.443 4.923 4.480 -0.001 0.000 0.315 48 M C -0.871 175.419 176.300 -0.017 0.000 1.052 48 M CA -0.726 54.548 55.300 -0.044 0.000 0.936 48 M CB 1.970 34.549 32.600 -0.034 0.000 1.639 48 M HN 0.206 nan 8.290 nan 0.000 0.433 49 V N 2.470 122.380 119.914 -0.008 0.000 2.398 49 V HA 0.374 4.493 4.120 -0.001 0.000 0.286 49 V C 0.298 176.405 176.094 0.021 0.000 1.026 49 V CA -0.769 61.539 62.300 0.012 0.000 0.868 49 V CB 1.614 33.453 31.823 0.026 0.000 0.982 49 V HN 0.988 nan 8.190 nan 0.000 0.443 50 S N 2.423 118.137 115.700 0.024 0.000 2.580 50 S HA 0.354 4.823 4.470 -0.001 0.000 0.274 50 S C 0.851 175.481 174.600 0.049 0.000 1.329 50 S CA 0.165 58.384 58.200 0.032 0.000 1.036 50 S CB 1.317 64.531 63.200 0.023 0.000 0.919 50 S HN 0.985 nan 8.310 nan 0.000 0.515 51 T N -3.255 111.336 114.554 0.061 0.000 2.958 51 T HA 0.219 4.568 4.350 -0.001 0.000 0.256 51 T C -0.014 174.729 174.700 0.072 0.000 0.983 51 T CA 0.087 62.238 62.100 0.085 0.000 0.924 51 T CB -0.435 68.503 68.868 0.116 0.000 1.136 51 T HN 0.560 nan 8.240 nan 0.000 0.506 52 D N 1.940 122.369 120.400 0.049 0.000 2.737 52 D HA -0.134 4.505 4.640 -0.001 0.000 0.233 52 D C 0.126 176.449 176.300 0.038 0.000 1.155 52 D CA 1.114 55.133 54.000 0.032 0.000 0.667 52 D CB -1.405 39.408 40.800 0.023 0.000 1.060 52 D HN 0.850 nan 8.370 nan 0.000 0.427 53 I N -4.040 116.566 120.570 0.059 0.000 2.740 53 I HA 0.665 4.835 4.170 -0.001 0.000 0.303 53 I C -0.232 175.902 176.117 0.028 0.000 1.044 53 I CA -0.693 60.651 61.300 0.074 0.000 1.064 53 I CB 2.525 40.617 38.000 0.153 0.000 1.249 53 I HN -0.220 nan 8.210 nan 0.000 0.433 54 S N 3.263 118.963 115.700 -0.000 0.000 2.599 54 S HA 0.883 5.353 4.470 -0.001 0.000 0.294 54 S C -0.974 173.624 174.600 -0.004 0.000 1.094 54 S CA -0.564 57.554 58.200 -0.137 0.000 0.931 54 S CB 1.906 65.001 63.200 -0.174 0.000 1.093 54 S HN 0.703 nan 8.310 nan 0.000 0.488 55 F N -1.440 118.509 119.950 -0.001 0.000 2.678 55 F HA 0.690 5.216 4.527 -0.001 0.000 0.308 55 F C -0.974 174.829 175.800 0.005 0.000 1.118 55 F CA -0.863 57.131 58.000 -0.011 0.000 0.959 55 F CB 1.153 40.138 39.000 -0.025 0.000 1.305 55 F HN 0.328 nan 8.300 nan 0.000 0.443 56 T N 3.154 117.875 114.554 0.278 0.000 2.788 56 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 56 T C -0.012 174.813 174.700 0.208 0.000 1.009 56 T CA -0.668 61.552 62.100 0.200 0.000 0.949 56 T CB 1.006 69.928 68.868 0.090 0.000 0.946 56 T HN 0.802 nan 8.240 nan 0.000 0.453 57 V N 2.708 122.767 119.914 0.242 0.000 3.185 57 V HA 0.454 4.573 4.120 -0.001 0.000 0.305 57 V C -2.494 173.642 176.094 0.069 0.000 1.090 57 V CA -2.171 60.195 62.300 0.111 0.000 1.107 57 V CB -0.320 31.574 31.823 0.118 0.000 1.061 57 V HN 0.492 nan 8.190 nan 0.000 0.480 58 P HA 0.170 nan 4.420 nan 0.000 0.270 58 P C -0.236 177.091 177.300 0.044 0.000 1.223 58 P CA -0.209 62.909 63.100 0.030 0.000 0.785 58 P CB 0.289 31.999 31.700 0.017 0.000 0.923 59 V N 1.616 121.554 119.914 0.040 0.000 2.901 59 V HA 0.193 4.312 4.120 -0.001 0.000 0.307 59 V C 1.713 177.834 176.094 0.044 0.000 1.084 59 V CA 1.862 64.188 62.300 0.044 0.000 1.184 59 V CB -0.493 31.351 31.823 0.035 0.000 0.941 59 V HN 1.033 nan 8.190 nan 0.000 0.493 60 G N 3.123 111.954 108.800 0.053 0.000 2.162 60 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 60 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 60 G C 0.279 175.222 174.900 0.071 0.000 0.976 60 G CA 0.599 45.733 45.100 0.056 0.000 0.655 60 G HN 1.359 nan 8.290 nan 0.000 0.533 61 T N -2.096 112.507 114.554 0.080 0.000 2.907 61 T HA 0.789 5.138 4.350 -0.001 0.000 0.290 61 T C -0.296 174.510 174.700 0.177 0.000 1.066 61 T CA -0.227 61.922 62.100 0.082 0.000 1.012 61 T CB 2.600 71.473 68.868 0.009 0.000 1.184 61 T HN 1.467 nan 8.240 nan 0.000 0.522 62 Y N -0.926 119.408 120.300 0.056 0.000 2.659 62 Y HA 0.847 5.397 4.550 -0.001 0.000 0.333 62 Y C -0.054 175.901 175.900 0.091 0.000 1.064 62 Y CA -1.731 56.415 58.100 0.077 0.000 1.141 62 Y CB 0.773 39.270 38.460 0.063 0.000 1.316 62 Y HN 0.945 nan 8.280 nan 0.000 0.509 63 G N 1.911 110.769 108.800 0.096 0.000 2.377 63 G HA2 0.444 4.404 3.960 -0.001 0.000 0.316 63 G HA3 0.444 4.404 3.960 -0.001 0.000 0.316 63 G C -1.109 173.809 174.900 0.029 0.000 1.115 63 G CA -0.993 44.114 45.100 0.011 0.000 0.952 63 G HN 0.772 nan 8.290 nan 0.000 0.441 64 R N 2.973 123.360 120.500 -0.188 0.000 2.308 64 R HA 0.314 4.654 4.340 -0.001 0.000 0.305 64 R C -0.121 176.217 176.300 0.063 0.000 1.053 64 R CA -0.773 55.349 56.100 0.036 0.000 0.957 64 R CB 0.581 30.873 30.300 -0.014 0.000 1.022 64 R HN 0.251 nan 8.270 nan 0.000 0.461 65 I N 4.084 124.721 120.570 0.112 0.000 2.312 65 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 65 I C 0.293 176.446 176.117 0.060 0.000 1.031 65 I CA -0.085 61.266 61.300 0.085 0.000 1.293 65 I CB 0.435 38.490 38.000 0.092 0.000 1.403 65 I HN 0.677 nan 8.210 nan 0.000 0.484 66 A N 9.677 132.520 122.820 0.037 0.000 2.423 66 A HA 0.950 5.270 4.320 -0.001 0.000 0.304 66 A C -2.691 174.902 177.584 0.015 0.000 1.104 66 A CA -1.474 50.581 52.037 0.030 0.000 0.757 66 A CB 1.806 20.817 19.000 0.019 0.000 1.313 66 A HN 0.452 nan 8.150 nan 0.000 0.423 67 P HA 0.259 nan 4.420 nan 0.000 0.279 67 P C -0.822 176.469 177.300 -0.015 0.000 1.239 67 P CA -0.310 62.789 63.100 -0.002 0.000 0.789 67 P CB 0.550 32.253 31.700 0.005 0.000 0.933 68 R N 1.650 122.134 120.500 -0.026 0.000 2.522 68 R HA 0.103 4.443 4.340 -0.001 0.000 0.284 68 R C 1.322 177.603 176.300 -0.031 0.000 1.032 68 R CA -0.014 56.067 56.100 -0.032 0.000 1.049 68 R CB -0.229 30.050 30.300 -0.035 0.000 0.956 68 R HN 0.499 nan 8.270 nan 0.000 0.422 69 S N 2.282 117.966 115.700 -0.026 0.000 2.383 69 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 69 S C 1.986 176.570 174.600 -0.027 0.000 1.026 69 S CA 1.342 59.529 58.200 -0.023 0.000 0.981 69 S CB -0.081 63.108 63.200 -0.018 0.000 0.818 69 S HN 0.902 nan 8.310 nan 0.000 0.472 70 G N 1.948 110.734 108.800 -0.024 0.000 2.418 70 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.217 70 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.217 70 G C 1.296 176.173 174.900 -0.038 0.000 1.158 70 G CA 0.599 45.687 45.100 -0.020 0.000 0.771 70 G HN 0.446 nan 8.290 nan 0.000 0.545 71 L N 0.559 121.745 121.223 -0.062 0.000 2.141 71 L HA 0.023 4.363 4.340 -0.001 0.000 0.209 71 L C 3.358 180.117 176.870 -0.185 0.000 1.094 71 L CA 0.758 55.505 54.840 -0.154 0.000 0.763 71 L CB -0.416 41.526 42.059 -0.193 0.000 0.908 71 L HN 0.303 nan 8.230 nan 0.000 0.437 72 A N 0.070 122.826 122.820 -0.107 0.000 1.858 72 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 72 A C 2.352 179.906 177.584 -0.051 0.000 1.190 72 A CA 1.795 53.791 52.037 -0.069 0.000 0.617 72 A CB -0.829 18.153 19.000 -0.030 0.000 0.827 72 A HN 0.144 nan 8.150 nan 0.000 0.443 73 V N 0.378 120.269 119.914 -0.038 0.000 2.261 73 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 73 V C 2.332 178.410 176.094 -0.027 0.000 1.047 73 V CA 2.455 64.740 62.300 -0.024 0.000 1.015 73 V CB -0.676 31.137 31.823 -0.016 0.000 0.642 73 V HN 0.620 nan 8.190 nan 0.000 0.446 74 K N -0.015 120.365 120.400 -0.035 0.000 2.361 74 K HA 0.118 4.437 4.320 -0.001 0.000 0.196 74 K C 1.108 177.684 176.600 -0.040 0.000 1.039 74 K CA 0.739 57.014 56.287 -0.020 0.000 1.001 74 K CB 0.049 32.551 32.500 0.004 0.000 0.795 74 K HN 0.467 nan 8.250 nan 0.000 0.495 75 N N -0.111 118.521 118.700 -0.114 0.000 2.143 75 N HA 0.040 4.779 4.740 -0.001 0.000 0.222 75 N C 0.460 175.854 175.510 -0.194 0.000 1.264 75 N CA 0.626 53.560 53.050 -0.193 0.000 0.897 75 N CB 1.768 39.962 38.487 -0.490 0.000 1.092 75 N HN 0.264 nan 8.380 nan 0.000 0.516 76 G N 1.848 110.574 108.800 -0.123 0.000 2.198 76 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 76 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 76 G C -0.110 174.723 174.900 -0.111 0.000 1.025 76 G CA -0.112 44.954 45.100 -0.057 0.000 0.769 76 G HN 0.205 nan 8.290 nan 0.000 0.507 77 I N 0.192 120.638 120.570 -0.206 0.000 2.365 77 I HA 0.522 4.692 4.170 -0.001 0.000 0.291 77 I C 0.391 176.447 176.117 -0.102 0.000 1.004 77 I CA -0.503 60.658 61.300 -0.231 0.000 1.311 77 I CB 1.388 39.155 38.000 -0.389 0.000 1.401 77 I HN 0.370 nan 8.210 nan 0.000 0.491 78 Q N 4.555 124.317 119.800 -0.064 0.000 2.375 78 Q HA 0.466 4.805 4.340 -0.001 0.000 0.271 78 Q C -0.612 175.419 176.000 0.051 0.000 1.074 78 Q CA -0.647 55.191 55.803 0.058 0.000 0.808 78 Q CB 1.852 30.716 28.738 0.210 0.000 1.327 78 Q HN 0.775 nan 8.270 nan 0.000 0.441 79 T N 0.250 114.836 114.554 0.053 0.000 2.897 79 T HA 0.750 5.100 4.350 -0.001 0.000 0.294 79 T C 0.492 175.229 174.700 0.062 0.000 1.004 79 T CA -0.200 61.904 62.100 0.007 0.000 1.106 79 T CB 1.158 70.034 68.868 0.014 0.000 0.949 79 T HN 0.652 nan 8.240 nan 0.000 0.520 80 G N 0.214 108.942 108.800 -0.119 0.000 2.552 80 G HA2 0.688 4.648 3.960 -0.001 0.000 0.318 80 G HA3 0.688 4.648 3.960 -0.001 0.000 0.318 80 G C 0.490 175.387 174.900 -0.005 0.000 1.240 80 G CA -0.386 44.698 45.100 -0.026 0.000 1.002 80 G HN 1.554 nan 8.290 nan 0.000 0.493 81 A N -0.905 121.949 122.820 0.056 0.000 5.308 81 A HA 0.268 4.587 4.320 -0.001 0.000 0.321 81 A C 2.259 179.866 177.584 0.038 0.000 1.849 81 A CA 3.264 55.316 52.037 0.025 0.000 0.713 81 A CB -1.408 17.575 19.000 -0.028 0.000 1.360 81 A HN 2.933 nan 8.150 nan 0.000 0.384 82 G N -4.096 104.719 108.800 0.024 0.000 2.179 82 G HA2 0.140 4.099 3.960 -0.001 0.000 0.220 82 G HA3 0.140 4.099 3.960 -0.001 0.000 0.220 82 G C 0.321 175.299 174.900 0.130 0.000 0.990 82 G CA 0.688 45.830 45.100 0.071 0.000 0.646 82 G HN 1.985 nan 8.290 nan 0.000 0.517 83 V N 1.901 121.862 119.914 0.078 0.000 2.334 83 V HA 0.519 4.639 4.120 -0.001 0.000 0.267 83 V C 0.461 176.597 176.094 0.070 0.000 1.040 83 V CA -0.590 61.773 62.300 0.105 0.000 0.866 83 V CB 1.496 33.259 31.823 -0.100 0.000 1.019 83 V HN 0.270 nan 8.190 nan 0.000 0.468 84 V N 5.062 125.109 119.914 0.221 0.000 2.333 84 V HA 0.322 4.442 4.120 -0.001 0.000 0.274 84 V C 0.287 176.507 176.094 0.211 0.000 1.028 84 V CA -0.786 61.583 62.300 0.114 0.000 0.851 84 V CB 1.116 33.047 31.823 0.180 0.000 1.000 84 V HN 0.770 nan 8.190 nan 0.000 0.456 85 D N 3.395 123.855 120.400 0.101 0.000 2.361 85 D HA 0.084 4.724 4.640 -0.001 0.000 0.239 85 D C 1.084 177.493 176.300 0.181 0.000 1.200 85 D CA -0.320 53.762 54.000 0.137 0.000 0.915 85 D CB 1.524 42.367 40.800 0.072 0.000 1.170 85 D HN 0.418 nan 8.370 nan 0.000 0.444 86 R N 0.566 121.162 120.500 0.160 0.000 2.148 86 R HA -0.129 4.211 4.340 -0.001 0.000 0.223 86 R C 1.012 177.380 176.300 0.113 0.000 1.088 86 R CA 1.208 57.396 56.100 0.147 0.000 0.985 86 R CB 0.126 30.498 30.300 0.121 0.000 0.880 86 R HN 0.447 nan 8.270 nan 0.000 0.451 87 D N -1.214 119.248 120.400 0.103 0.000 2.339 87 D HA -0.147 4.492 4.640 -0.001 0.000 0.217 87 D C -0.113 176.236 176.300 0.081 0.000 1.050 87 D CA -0.213 53.830 54.000 0.072 0.000 0.856 87 D CB -0.444 40.390 40.800 0.056 0.000 0.922 87 D HN 0.152 nan 8.370 nan 0.000 0.518 88 Y N 1.921 122.201 120.300 -0.033 0.000 2.402 88 Y HA 0.309 4.858 4.550 -0.001 0.000 0.333 88 Y C 1.246 177.078 175.900 -0.113 0.000 1.076 88 Y CA 0.344 58.400 58.100 -0.074 0.000 1.299 88 Y CB 1.184 39.587 38.460 -0.095 0.000 1.197 88 Y HN -0.021 nan 8.280 nan 0.000 0.517 89 T N 1.186 115.328 114.554 -0.687 0.000 3.058 89 T HA 0.366 4.715 4.350 -0.001 0.000 0.278 89 T C 0.786 175.082 174.700 -0.674 0.000 0.974 89 T CA 0.161 61.951 62.100 -0.516 0.000 0.893 89 T CB -0.400 68.316 68.868 -0.254 0.000 1.138 89 T HN 0.738 nan 8.240 nan 0.000 0.529 90 G N 0.803 108.878 108.800 -1.209 0.000 2.653 90 G HA2 0.387 4.346 3.960 -0.001 0.000 0.265 90 G HA3 0.387 4.346 3.960 -0.001 0.000 0.265 90 G C -0.544 174.075 174.900 -0.468 0.000 1.237 90 G CA -0.687 43.970 45.100 -0.738 0.000 0.946 90 G HN 0.509 nan 8.290 nan 0.000 0.522 91 E N -0.864 119.256 120.200 -0.135 0.000 2.366 91 E HA 0.125 4.474 4.350 -0.001 0.000 0.266 91 E C -0.316 176.360 176.600 0.125 0.000 1.015 91 E CA -0.362 56.026 56.400 -0.020 0.000 0.906 91 E CB 0.616 30.319 29.700 0.006 0.000 0.979 91 E HN 0.035 nan 8.360 nan 0.000 0.443 92 V N 6.712 126.679 119.914 0.088 0.000 2.370 92 V HA 0.083 4.202 4.120 -0.001 0.000 0.257 92 V C 0.354 176.501 176.094 0.088 0.000 1.064 92 V CA 0.159 62.524 62.300 0.107 0.000 0.975 92 V CB 0.209 32.036 31.823 0.007 0.000 1.067 92 V HN 0.585 nan 8.190 nan 0.000 0.485 93 K N 3.237 123.675 120.400 0.064 0.000 2.095 93 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 93 K C -0.859 175.753 176.600 0.020 0.000 0.977 93 K CA -0.743 55.567 56.287 0.039 0.000 0.900 93 K CB 2.200 34.714 32.500 0.023 0.000 1.060 93 K HN 0.364 nan 8.250 nan 0.000 0.449 94 V N 2.436 122.355 119.914 0.009 0.000 2.384 94 V HA 0.176 4.296 4.120 -0.001 0.000 0.287 94 V C -0.406 175.651 176.094 -0.062 0.000 1.020 94 V CA -0.950 61.345 62.300 -0.009 0.000 0.850 94 V CB 1.647 33.478 31.823 0.014 0.000 0.987 94 V HN 0.441 nan 8.190 nan 0.000 0.436 95 V N 7.013 126.859 119.914 -0.114 0.000 2.432 95 V HA 0.373 4.493 4.120 -0.001 0.000 0.271 95 V C -0.016 175.893 176.094 -0.308 0.000 1.046 95 V CA -0.179 61.979 62.300 -0.237 0.000 0.945 95 V CB 1.130 32.772 31.823 -0.302 0.000 0.992 95 V HN 0.594 nan 8.190 nan 0.000 0.471 96 L N 5.769 126.798 121.223 -0.324 0.000 2.333 96 L HA 0.577 4.917 4.340 -0.001 0.000 0.280 96 L C -0.766 175.871 176.870 -0.389 0.000 1.004 96 L CA -0.283 54.392 54.840 -0.276 0.000 0.820 96 L CB 1.669 43.670 42.059 -0.097 0.000 1.247 96 L HN 0.467 nan 8.230 nan 0.000 0.416 97 F N 1.956 121.818 119.950 -0.146 0.000 2.404 97 F HA 0.290 4.816 4.527 -0.001 0.000 0.345 97 F C 0.679 176.223 175.800 -0.428 0.000 1.110 97 F CA -0.488 57.346 58.000 -0.278 0.000 1.130 97 F CB 1.049 39.838 39.000 -0.352 0.000 1.129 97 F HN 0.433 nan 8.300 nan 0.000 0.500 98 N N 2.401 121.016 118.700 -0.143 0.000 2.469 98 N HA 0.158 4.898 4.740 -0.001 0.000 0.253 98 N C -0.344 175.078 175.510 -0.147 0.000 0.970 98 N CA -0.387 52.572 53.050 -0.152 0.000 0.940 98 N CB 0.282 38.757 38.487 -0.019 0.000 1.128 98 N HN 0.617 nan 8.380 nan 0.000 0.503 99 H N 0.029 119.119 119.070 0.033 0.000 2.517 99 H HA 0.149 4.705 4.556 -0.001 0.000 0.282 99 H C 0.642 175.971 175.328 0.002 0.000 1.023 99 H CA -0.328 55.728 56.048 0.013 0.000 1.169 99 H CB 0.550 30.310 29.762 -0.003 0.000 1.454 99 H HN 0.531 nan 8.280 nan 0.000 0.556 100 S N -0.186 115.560 115.700 0.077 0.000 2.745 100 S HA 0.097 4.566 4.470 -0.001 0.000 0.292 100 S C 1.038 175.670 174.600 0.053 0.000 1.133 100 S CA -0.849 57.383 58.200 0.053 0.000 0.998 100 S CB 1.687 64.901 63.200 0.023 0.000 1.087 100 S HN 0.158 nan 8.310 nan 0.000 0.551 101 Q N -0.013 119.813 119.800 0.044 0.000 2.360 101 Q HA 0.251 4.591 4.340 -0.001 0.000 0.202 101 Q C -0.213 175.814 176.000 0.045 0.000 0.915 101 Q CA 0.384 56.212 55.803 0.041 0.000 0.943 101 Q CB -0.022 28.735 28.738 0.032 0.000 1.064 101 Q HN 0.542 nan 8.270 nan 0.000 0.511 102 R N 1.131 121.663 120.500 0.053 0.000 2.445 102 R HA 0.234 4.574 4.340 -0.001 0.000 0.308 102 R C -0.775 175.579 176.300 0.091 0.000 0.961 102 R CA -0.771 55.369 56.100 0.067 0.000 0.862 102 R CB 1.112 31.456 30.300 0.073 0.000 1.144 102 R HN -0.045 nan 8.270 nan 0.000 0.447 103 D N 2.015 122.466 120.400 0.085 0.000 2.571 103 D HA -0.141 4.498 4.640 -0.001 0.000 0.231 103 D C -0.793 175.611 176.300 0.173 0.000 1.133 103 D CA 0.920 54.982 54.000 0.103 0.000 0.862 103 D CB 0.351 41.187 40.800 0.061 0.000 1.179 103 D HN 0.321 nan 8.370 nan 0.000 0.474 104 F N 1.428 121.378 119.950 0.000 0.000 2.347 104 F HA 0.466 4.993 4.527 -0.001 0.000 0.366 104 F C -0.176 175.622 175.800 -0.003 0.000 1.107 104 F CA -0.962 57.037 58.000 -0.002 0.000 1.058 104 F CB 0.716 39.711 39.000 -0.008 0.000 1.236 104 F HN 0.323 nan 8.300 nan 0.000 0.456 105 A N 7.797 130.387 122.820 -0.383 0.000 2.404 105 A HA 0.542 4.861 4.320 -0.001 0.000 0.273 105 A C -0.573 176.644 177.584 -0.613 0.000 1.144 105 A CA -0.256 51.559 52.037 -0.369 0.000 0.806 105 A CB -0.047 18.834 19.000 -0.199 0.000 1.080 105 A HN 0.794 nan 8.150 nan 0.000 0.509 106 I N 3.367 123.695 120.570 -0.404 0.000 2.404 106 I HA 0.313 4.483 4.170 -0.001 0.000 0.293 106 I C -0.111 175.914 176.117 -0.154 0.000 0.992 106 I CA -0.624 60.492 61.300 -0.307 0.000 1.149 106 I CB 1.819 39.711 38.000 -0.179 0.000 1.315 106 I HN 0.504 nan 8.210 nan 0.000 0.446 107 K N 5.354 125.686 120.400 -0.113 0.000 2.156 107 K HA 0.331 4.651 4.320 -0.001 0.000 0.254 107 K C -0.414 176.178 176.600 -0.014 0.000 0.950 107 K CA -1.010 55.244 56.287 -0.055 0.000 0.849 107 K CB 1.719 34.191 32.500 -0.046 0.000 1.100 107 K HN 0.464 nan 8.250 nan 0.000 0.434 108 K N 0.517 120.917 120.400 -0.001 0.000 2.504 108 K HA -0.073 4.247 4.320 -0.001 0.000 0.278 108 K C 0.615 177.240 176.600 0.042 0.000 1.025 108 K CA 1.581 57.882 56.287 0.022 0.000 1.093 108 K CB -0.261 32.245 32.500 0.012 0.000 0.873 108 K HN 0.820 nan 8.250 nan 0.000 0.483 109 G N 3.293 112.146 108.800 0.088 0.000 2.213 109 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.226 109 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.226 109 G C -0.528 174.513 174.900 0.236 0.000 0.992 109 G CA 0.040 45.220 45.100 0.133 0.000 0.632 109 G HN 0.712 nan 8.290 nan 0.000 0.511 110 D N 1.112 121.599 120.400 0.146 0.000 2.350 110 D HA 0.410 5.050 4.640 -0.001 0.000 0.249 110 D C 0.935 177.271 176.300 0.061 0.000 1.119 110 D CA -0.152 53.907 54.000 0.098 0.000 0.886 110 D CB 0.576 41.389 40.800 0.022 0.000 1.195 110 D HN 0.309 nan 8.370 nan 0.000 0.437 111 R N 1.306 121.768 120.500 -0.065 0.000 2.351 111 R HA 0.105 4.444 4.340 -0.001 0.000 0.318 111 R C 1.038 177.294 176.300 -0.073 0.000 1.055 111 R CA -0.141 55.805 56.100 -0.256 0.000 0.968 111 R CB 0.546 30.664 30.300 -0.304 0.000 0.974 111 R HN 0.315 nan 8.270 nan 0.000 0.439 112 V N -0.589 119.292 119.914 -0.055 0.000 3.605 112 V HA 0.533 4.652 4.120 -0.001 0.000 0.284 112 V C 0.460 176.559 176.094 0.008 0.000 1.386 112 V CA 0.625 62.946 62.300 0.036 0.000 1.053 112 V CB 0.165 32.031 31.823 0.073 0.000 0.857 112 V HN 0.728 nan 8.190 nan 0.000 0.436 113 A N 0.669 123.469 122.820 -0.035 0.000 2.438 113 A HA 0.736 5.055 4.320 -0.001 0.000 0.301 113 A C -1.561 175.999 177.584 -0.040 0.000 1.101 113 A CA -0.337 51.687 52.037 -0.023 0.000 0.621 113 A CB 0.998 20.001 19.000 0.005 0.000 1.350 113 A HN 0.651 nan 8.150 nan 0.000 0.496 114 Q N -0.255 119.536 119.800 -0.016 0.000 2.389 114 Q HA 0.763 5.102 4.340 -0.001 0.000 0.277 114 Q C -1.688 174.321 176.000 0.014 0.000 1.082 114 Q CA -0.865 54.933 55.803 -0.009 0.000 0.810 114 Q CB 2.081 30.805 28.738 -0.023 0.000 1.374 114 Q HN 1.024 nan 8.270 nan 0.000 0.422 115 L N 2.749 123.992 121.223 0.033 0.000 2.272 115 L HA 0.583 4.922 4.340 -0.001 0.000 0.289 115 L C -1.543 175.352 176.870 0.042 0.000 1.032 115 L CA -0.439 54.399 54.840 -0.003 0.000 0.810 115 L CB 1.116 43.084 42.059 -0.152 0.000 1.205 115 L HN 0.745 nan 8.230 nan 0.000 0.422 116 I N 5.857 126.412 120.570 -0.025 0.000 2.433 116 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 116 I C -0.529 175.515 176.117 -0.120 0.000 1.001 116 I CA -0.619 60.658 61.300 -0.038 0.000 1.119 116 I CB 1.805 39.768 38.000 -0.062 0.000 1.289 116 I HN 0.473 nan 8.210 nan 0.000 0.438 117 L N 6.303 127.482 121.223 -0.074 0.000 2.389 117 L HA 0.264 4.604 4.340 -0.001 0.000 0.265 117 L C 0.116 176.896 176.870 -0.149 0.000 1.167 117 L CA -0.417 54.352 54.840 -0.120 0.000 1.045 117 L CB -0.480 41.556 42.059 -0.038 0.000 1.351 117 L HN 0.496 nan 8.230 nan 0.000 0.419 118 E N 3.123 123.138 120.200 -0.308 0.000 2.324 118 E HA 0.125 4.475 4.350 -0.001 0.000 0.271 118 E C -0.228 176.304 176.600 -0.115 0.000 1.028 118 E CA 0.007 56.255 56.400 -0.254 0.000 0.890 118 E CB 1.184 30.601 29.700 -0.472 0.000 1.004 118 E HN 0.359 nan 8.360 nan 0.000 0.431 119 K N 2.979 123.368 120.400 -0.018 0.000 2.249 119 K HA 0.418 4.737 4.320 -0.001 0.000 0.280 119 K C 0.374 177.025 176.600 0.086 0.000 1.033 119 K CA -0.209 56.097 56.287 0.033 0.000 0.946 119 K CB 0.608 33.122 32.500 0.023 0.000 1.005 119 K HN 0.457 nan 8.250 nan 0.000 0.469 120 I N -2.014 118.621 120.570 0.108 0.000 2.994 120 I HA 0.363 4.532 4.170 -0.001 0.000 0.306 120 I C -0.792 175.373 176.117 0.080 0.000 1.195 120 I CA -1.404 59.970 61.300 0.124 0.000 1.001 120 I CB 1.836 39.956 38.000 0.199 0.000 1.244 120 I HN 0.083 nan 8.210 nan 0.000 0.437 121 V N 3.350 123.300 119.914 0.061 0.000 2.389 121 V HA 0.151 4.270 4.120 -0.001 0.000 0.264 121 V C 0.045 176.162 176.094 0.039 0.000 1.049 121 V CA 0.094 62.420 62.300 0.043 0.000 0.932 121 V CB 0.426 32.268 31.823 0.031 0.000 1.011 121 V HN 0.970 nan 8.190 nan 0.000 0.475 122 D N 2.194 122.618 120.400 0.041 0.000 2.369 122 D HA -0.008 4.631 4.640 -0.001 0.000 0.211 122 D C 0.588 176.902 176.300 0.024 0.000 1.077 122 D CA 0.017 54.037 54.000 0.034 0.000 0.842 122 D CB 0.255 41.083 40.800 0.046 0.000 0.947 122 D HN 0.604 nan 8.370 nan 0.000 0.509 123 D N 0.159 120.572 120.400 0.022 0.000 2.696 123 D HA 0.297 4.937 4.640 -0.001 0.000 0.269 123 D C 0.282 176.590 176.300 0.014 0.000 1.319 123 D CA -0.747 53.264 54.000 0.017 0.000 0.826 123 D CB -0.296 40.515 40.800 0.018 0.000 1.086 123 D HN 0.178 nan 8.370 nan 0.000 0.481 124 A N 0.269 123.097 122.820 0.012 0.000 2.448 124 A HA 0.233 4.553 4.320 -0.001 0.000 0.239 124 A C 0.287 177.875 177.584 0.007 0.000 1.080 124 A CA -0.021 52.022 52.037 0.010 0.000 0.779 124 A CB 0.371 19.376 19.000 0.008 0.000 1.026 124 A HN 0.316 nan 8.150 nan 0.000 0.499 125 Q N 0.320 120.123 119.800 0.006 0.000 2.307 125 Q HA 0.483 4.822 4.340 -0.001 0.000 0.262 125 Q C -1.078 174.924 176.000 0.004 0.000 0.961 125 Q CA -0.321 55.485 55.803 0.005 0.000 0.882 125 Q CB 1.550 30.291 28.738 0.005 0.000 1.264 125 Q HN 0.701 nan 8.270 nan 0.000 0.446 126 I N 3.083 123.654 120.570 0.003 0.000 2.371 126 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 126 I C -0.595 175.523 176.117 0.002 0.000 1.028 126 I CA -0.388 60.913 61.300 0.001 0.000 1.345 126 I CB 1.057 39.057 38.000 0.000 0.000 1.407 126 I HN 0.236 nan 8.210 nan 0.000 0.501 127 V N 7.744 127.659 119.914 0.002 0.000 2.378 127 V HA 0.258 4.378 4.120 -0.001 0.000 0.288 127 V C 0.016 176.111 176.094 0.001 0.000 1.016 127 V CA -0.765 61.536 62.300 0.001 0.000 0.840 127 V CB 1.696 33.521 31.823 0.002 0.000 0.994 127 V HN 0.332 nan 8.190 nan 0.000 0.431 128 V N 6.574 126.488 119.914 0.001 0.000 2.455 128 V HA 0.385 4.505 4.120 -0.001 0.000 0.273 128 V C 0.231 176.325 176.094 0.000 0.000 1.045 128 V CA -0.053 62.247 62.300 0.000 0.000 0.976 128 V CB 1.407 33.230 31.823 -0.000 0.000 0.993 128 V HN 0.753 nan 8.190 nan 0.000 0.475 129 V N 1.662 121.576 119.914 0.000 0.000 3.046 129 V HA 0.632 4.752 4.120 -0.001 0.000 0.316 129 V C 0.556 176.650 176.094 -0.000 0.000 1.104 129 V CA -0.648 61.653 62.300 0.000 0.000 1.006 129 V CB 2.062 33.886 31.823 0.001 0.000 1.058 129 V HN 0.548 nan 8.190 nan 0.000 0.440 130 D N 0.765 121.165 120.400 0.000 0.000 2.162 130 D HA 0.138 4.777 4.640 -0.001 0.000 0.203 130 D C 0.619 176.919 176.300 -0.000 0.000 0.967 130 D CA 1.349 55.348 54.000 -0.000 0.000 0.840 130 D CB 0.463 41.263 40.800 -0.000 0.000 0.972 130 D HN 0.647 nan 8.370 nan 0.000 0.482 131 S N -0.866 114.834 115.700 -0.000 0.000 2.546 131 S HA 0.514 4.984 4.470 -0.001 0.000 0.274 131 S C -0.423 174.177 174.600 0.000 0.000 1.121 131 S CA -0.788 57.411 58.200 -0.000 0.000 0.887 131 S CB 2.095 65.295 63.200 -0.000 0.000 1.094 131 S HN -0.049 nan 8.310 nan 0.000 0.474 132 L N 1.360 122.583 121.223 0.000 0.000 2.376 132 L HA 0.634 4.973 4.340 -0.001 0.000 0.267 132 L C 0.383 177.253 176.870 0.001 0.000 1.035 132 L CA -0.786 54.054 54.840 0.000 0.000 0.800 132 L CB 0.938 42.998 42.059 0.000 0.000 1.290 132 L HN 0.597 nan 8.230 nan 0.000 0.462 133 E N 0.000 120.201 120.200 0.001 0.000 2.725 133 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 133 E CA 0.000 56.401 56.400 0.001 0.000 0.976 133 E CB 0.000 29.701 29.700 0.001 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440