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_J 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 0.000 176.606 176.600 0.010 0.000 0.988 7 K CA 0.000 56.295 56.287 0.013 0.000 0.838 7 K CB 0.000 32.510 32.500 0.017 0.000 1.064 8 V N 0.344 120.260 119.914 0.002 0.000 2.735 8 V HA 0.788 4.874 4.120 -0.057 0.000 0.310 8 V C -1.381 174.694 176.094 -0.031 0.000 1.061 8 V CA -0.961 61.335 62.300 -0.007 0.000 0.913 8 V CB 1.839 33.661 31.823 -0.000 0.000 1.005 8 V HN 0.671 nan 8.190 nan 0.000 0.428 9 L N 4.505 125.686 121.223 -0.071 0.000 2.276 9 L HA 0.593 4.899 4.340 -0.057 0.000 0.286 9 L C 0.005 176.830 176.870 -0.074 0.000 1.024 9 L CA -0.184 54.578 54.840 -0.130 0.000 0.826 9 L CB 0.902 42.760 42.059 -0.335 0.000 1.211 9 L HN 0.793 nan 8.230 nan 0.000 0.422 10 K N 6.787 127.180 120.400 -0.013 0.000 2.253 10 K HA 0.465 4.751 4.320 -0.057 0.000 0.277 10 K C -0.917 175.719 176.600 0.060 0.000 1.053 10 K CA -0.623 55.676 56.287 0.019 0.000 0.892 10 K CB 1.277 33.793 32.500 0.028 0.000 1.102 10 K HN 0.481 nan 8.250 nan 0.000 0.469 11 I N 2.951 123.547 120.570 0.044 0.000 2.377 11 I HA 0.184 4.319 4.170 -0.057 0.000 0.293 11 I C 0.083 176.229 176.117 0.048 0.000 0.987 11 I CA -0.431 60.913 61.300 0.073 0.000 1.185 11 I CB 1.434 39.465 38.000 0.052 0.000 1.341 11 I HN 0.622 nan 8.210 nan 0.000 0.455 12 Q N 6.680 126.509 119.800 0.048 0.000 2.348 12 Q HA 0.459 4.765 4.340 -0.057 0.000 0.265 12 Q C -1.487 174.524 176.000 0.019 0.000 0.998 12 Q CA -0.681 55.131 55.803 0.016 0.000 0.831 12 Q CB 1.548 30.279 28.738 -0.011 0.000 1.251 12 Q HN 0.596 nan 8.270 nan 0.000 0.456 13 L N 5.332 126.564 121.223 0.015 0.000 2.385 13 L HA 0.243 4.549 4.340 -0.057 0.000 0.281 13 L C 1.159 178.030 176.870 0.001 0.000 1.106 13 L CA -0.028 54.820 54.840 0.014 0.000 0.856 13 L CB 0.402 42.467 42.059 0.009 0.000 1.186 13 L HN 0.662 nan 8.230 nan 0.000 0.453 14 R N 1.192 121.692 120.500 -0.000 0.000 2.200 14 R HA 0.031 4.337 4.340 -0.057 0.000 0.208 14 R C 0.496 176.791 176.300 -0.007 0.000 1.033 14 R CA 0.495 56.589 56.100 -0.010 0.000 1.000 14 R CB 0.140 30.430 30.300 -0.018 0.000 0.906 14 R HN 0.731 nan 8.270 nan 0.000 0.462 15 S N -2.115 113.584 115.700 -0.002 0.000 2.596 15 S HA 0.511 4.947 4.470 -0.057 0.000 0.270 15 S C 0.407 175.005 174.600 -0.004 0.000 1.155 15 S CA -0.473 57.725 58.200 -0.004 0.000 0.827 15 S CB 1.712 64.910 63.200 -0.003 0.000 1.130 15 S HN -0.009 nan 8.310 nan 0.000 0.467 16 A N 1.319 124.135 122.820 -0.007 0.000 2.131 16 A HA 0.050 4.335 4.320 -0.057 0.000 0.220 16 A C 1.933 179.509 177.584 -0.012 0.000 1.158 16 A CA 1.910 53.941 52.037 -0.010 0.000 0.665 16 A CB -1.256 17.738 19.000 -0.011 0.000 0.795 16 A HN 0.897 nan 8.150 nan 0.000 0.460 17 S N -0.492 115.204 115.700 -0.006 0.000 2.489 17 S HA 0.324 4.760 4.470 -0.057 0.000 0.228 17 S C 1.127 175.728 174.600 0.001 0.000 0.995 17 S CA 0.341 58.539 58.200 -0.004 0.000 0.934 17 S CB -0.335 62.866 63.200 0.002 0.000 0.771 17 S HN 0.774 nan 8.310 nan 0.000 0.522 18 A N 1.550 124.374 122.820 0.005 0.000 2.386 18 A HA 0.502 4.787 4.320 -0.057 0.000 0.248 18 A C 0.240 177.817 177.584 -0.011 0.000 1.082 18 A CA 0.030 52.079 52.037 0.020 0.000 0.789 18 A CB 0.237 19.254 19.000 0.029 0.000 1.025 18 A HN 0.215 nan 8.150 nan 0.000 0.490 19 T N 1.538 116.089 114.554 -0.006 0.000 2.812 19 T HA 0.420 4.735 4.350 -0.057 0.000 0.282 19 T C -0.167 174.528 174.700 -0.007 0.000 0.990 19 T CA -0.433 61.596 62.100 -0.118 0.000 0.960 19 T CB 1.128 69.714 68.868 -0.469 0.000 0.948 19 T HN 0.506 nan 8.240 nan 0.000 0.438 20 V N 6.090 125.991 119.914 -0.022 0.000 2.584 20 V HA 0.062 4.147 4.120 -0.057 0.000 0.303 20 V C -1.857 174.315 176.094 0.130 0.000 1.035 20 V CA -1.103 61.224 62.300 0.045 0.000 1.172 20 V CB -0.571 31.266 31.823 0.023 0.000 0.896 20 V HN 0.712 nan 8.190 nan 0.000 0.486 21 P HA 0.146 nan 4.420 nan 0.000 0.266 21 P C -0.085 177.384 177.300 0.282 0.000 1.193 21 P CA 0.288 63.556 63.100 0.281 0.000 0.770 21 P CB 0.314 32.096 31.700 0.136 0.000 0.836 22 T N -0.915 113.835 114.554 0.327 0.000 2.893 22 T HA 0.613 4.929 4.350 -0.057 0.000 0.291 22 T C -0.852 173.925 174.700 0.129 0.000 1.028 22 T CA -1.025 61.213 62.100 0.231 0.000 0.995 22 T CB 1.793 70.804 68.868 0.237 0.000 1.051 22 T HN 0.235 nan 8.240 nan 0.000 0.470 23 K N 1.009 121.425 120.400 0.027 0.000 2.621 23 K HA 0.507 4.793 4.320 -0.057 0.000 0.233 23 K C 1.413 177.962 176.600 -0.086 0.000 0.972 23 K CA -0.584 55.609 56.287 -0.155 0.000 0.988 23 K CB 0.352 32.578 32.500 -0.456 0.000 1.187 23 K HN 0.865 nan 8.250 nan 0.000 0.471 24 G N 1.595 110.361 108.800 -0.056 0.000 2.513 24 G HA2 -0.261 3.665 3.960 -0.057 0.000 0.219 24 G HA3 -0.261 3.665 3.960 -0.057 0.000 0.219 24 G C 0.479 175.351 174.900 -0.047 0.000 1.160 24 G CA 1.300 46.380 45.100 -0.034 0.000 0.767 24 G HN 0.586 nan 8.290 nan 0.000 0.571 25 S N -1.809 113.847 115.700 -0.074 0.000 2.600 25 S HA 0.696 5.132 4.470 -0.057 0.000 0.300 25 S C 1.049 175.594 174.600 -0.092 0.000 1.087 25 S CA 0.345 58.504 58.200 -0.067 0.000 0.965 25 S CB 1.993 65.160 63.200 -0.055 0.000 1.089 25 S HN 0.691 nan 8.310 nan 0.000 0.496 26 A N 1.638 124.417 122.820 -0.068 0.000 1.930 26 A HA 0.079 4.365 4.320 -0.057 0.000 0.217 26 A C 1.774 179.312 177.584 -0.077 0.000 1.175 26 A CA 1.753 53.748 52.037 -0.069 0.000 0.627 26 A CB -1.376 17.600 19.000 -0.040 0.000 0.815 26 A HN 1.281 nan 8.150 nan 0.000 0.443 27 T N -1.879 112.635 114.554 -0.066 0.000 3.330 27 T HA 0.621 4.937 4.350 -0.057 0.000 0.249 27 T C 0.252 174.909 174.700 -0.072 0.000 0.980 27 T CA 0.213 62.278 62.100 -0.059 0.000 0.920 27 T CB -0.262 68.581 68.868 -0.041 0.000 1.065 27 T HN 0.530 nan 8.240 nan 0.000 0.588 28 A N 0.496 123.252 122.820 -0.106 0.000 2.312 28 A HA 0.871 5.157 4.320 -0.057 0.000 0.326 28 A C 1.580 179.076 177.584 -0.146 0.000 1.172 28 A CA -0.394 51.569 52.037 -0.122 0.000 0.821 28 A CB 0.670 19.581 19.000 -0.148 0.000 1.166 28 A HN 0.406 nan 8.150 nan 0.000 0.493 29 A N 1.998 124.750 122.820 -0.113 0.000 1.972 29 A HA 0.366 4.652 4.320 -0.057 0.000 0.219 29 A C 1.204 178.708 177.584 -0.133 0.000 1.169 29 A CA 1.816 53.795 52.037 -0.097 0.000 0.635 29 A CB -0.414 18.548 19.000 -0.063 0.000 0.810 29 A HN 1.795 nan 8.150 nan 0.000 0.446 30 G N -2.922 105.762 108.800 -0.193 0.000 2.660 30 G HA2 0.538 4.464 3.960 -0.057 0.000 0.294 30 G HA3 0.538 4.464 3.960 -0.057 0.000 0.294 30 G C -1.458 173.289 174.900 -0.256 0.000 1.369 30 G CA -0.598 44.415 45.100 -0.145 0.000 0.912 30 G HN 0.065 nan 8.290 nan 0.000 0.479 31 Y N 0.719 120.959 120.300 -0.099 0.000 2.360 31 Y HA 0.317 4.832 4.550 -0.058 0.000 0.337 31 Y C 0.328 176.171 175.900 -0.094 0.000 1.039 31 Y CA -0.922 57.128 58.100 -0.083 0.000 1.109 31 Y CB 1.553 39.949 38.460 -0.106 0.000 1.201 31 Y HN 0.342 nan 8.280 nan 0.000 0.458 32 D N 3.426 123.847 120.400 0.035 0.000 2.389 32 D HA 0.199 4.804 4.640 -0.057 0.000 0.247 32 D C -0.530 175.662 176.300 -0.179 0.000 1.128 32 D CA 0.428 54.336 54.000 -0.153 0.000 0.884 32 D CB 1.544 42.158 40.800 -0.310 0.000 1.194 32 D HN 0.328 nan 8.370 nan 0.000 0.441 33 I N 2.037 122.463 120.570 -0.240 0.000 2.404 33 I HA 0.192 4.328 4.170 -0.057 0.000 0.293 33 I C -0.748 175.233 176.117 -0.226 0.000 0.992 33 I CA -0.587 60.653 61.300 -0.100 0.000 1.149 33 I CB 1.045 39.060 38.000 0.025 0.000 1.315 33 I HN 0.194 nan 8.210 nan 0.000 0.446 34 Y N 4.376 124.713 120.300 0.061 0.000 2.364 34 Y HA 0.707 5.224 4.550 -0.055 0.000 0.340 34 Y C 0.485 176.409 175.900 0.041 0.000 0.975 34 Y CA -1.047 57.081 58.100 0.047 0.000 1.089 34 Y CB 1.722 40.206 38.460 0.040 0.000 1.192 34 Y HN 0.612 nan 8.280 nan 0.000 0.454 35 A N 1.233 124.155 122.820 0.171 0.000 2.445 35 A HA 0.334 4.620 4.320 -0.057 0.000 0.242 35 A C 0.922 178.567 177.584 0.102 0.000 1.075 35 A CA 0.382 52.481 52.037 0.103 0.000 0.777 35 A CB 0.066 19.100 19.000 0.057 0.000 1.013 35 A HN 0.919 nan 8.150 nan 0.000 0.493 36 S N 0.356 116.096 115.700 0.068 0.000 2.540 36 S HA 0.260 4.695 4.470 -0.057 0.000 0.222 36 S C 0.304 174.919 174.600 0.024 0.000 1.008 36 S CA 0.195 58.423 58.200 0.046 0.000 0.939 36 S CB -0.003 63.223 63.200 0.043 0.000 0.865 36 S HN 0.834 nan 8.310 nan 0.000 0.499 37 Q N 0.934 120.745 119.800 0.019 0.000 2.315 37 Q HA 0.334 4.640 4.340 -0.057 0.000 0.273 37 Q C -1.956 174.038 176.000 -0.009 0.000 1.053 37 Q CA -0.669 55.137 55.803 0.004 0.000 0.817 37 Q CB 1.456 30.196 28.738 0.003 0.000 1.326 37 Q HN 0.108 nan 8.270 nan 0.000 0.423 38 D N 2.732 123.120 120.400 -0.019 0.000 2.571 38 D HA 0.181 4.787 4.640 -0.057 0.000 0.231 38 D C -0.443 175.834 176.300 -0.040 0.000 1.133 38 D CA 1.115 55.093 54.000 -0.036 0.000 0.862 38 D CB 0.442 41.221 40.800 -0.034 0.000 1.179 38 D HN 0.499 nan 8.370 nan 0.000 0.474 39 I N 0.292 120.825 120.570 -0.062 0.000 2.800 39 I HA 0.123 4.258 4.170 -0.057 0.000 0.294 39 I C -1.252 174.814 176.117 -0.084 0.000 1.538 39 I CA -0.392 60.876 61.300 -0.054 0.000 1.010 39 I CB 2.052 40.031 38.000 -0.035 0.000 1.381 39 I HN 0.148 nan 8.210 nan 0.000 0.462 40 T N 6.546 121.068 114.554 -0.055 0.000 2.823 40 T HA 0.547 4.863 4.350 -0.057 0.000 0.279 40 T C -0.365 174.335 174.700 0.000 0.000 0.998 40 T CA -0.412 61.658 62.100 -0.051 0.000 0.994 40 T CB 1.272 70.120 68.868 -0.033 0.000 0.960 40 T HN 0.199 nan 8.240 nan 0.000 0.448 41 I N 5.856 126.456 120.570 0.050 0.000 2.297 41 I HA 0.297 4.432 4.170 -0.057 0.000 0.291 41 I C -2.118 174.058 176.117 0.098 0.000 1.033 41 I CA -3.615 57.740 61.300 0.093 0.000 1.253 41 I CB 0.491 38.594 38.000 0.170 0.000 1.396 41 I HN 0.285 nan 8.210 nan 0.000 0.476 42 P HA 0.107 nan 4.420 nan 0.000 0.271 42 P C -0.182 177.163 177.300 0.075 0.000 1.218 42 P CA -0.385 62.755 63.100 0.065 0.000 0.780 42 P CB 0.740 32.470 31.700 0.051 0.000 0.901 43 A N 5.203 128.065 122.820 0.071 0.000 2.600 43 A HA 0.010 4.296 4.320 -0.057 0.000 0.244 43 A C 1.209 178.834 177.584 0.069 0.000 1.016 43 A CA 0.414 52.491 52.037 0.067 0.000 0.778 43 A CB -0.975 18.059 19.000 0.056 0.000 0.920 43 A HN 0.684 nan 8.150 nan 0.000 0.513 44 M N -0.048 119.600 119.600 0.079 0.000 2.393 44 M HA -0.200 4.245 4.480 -0.057 0.000 0.201 44 M C 0.569 176.935 176.300 0.109 0.000 0.403 44 M CA 1.432 56.791 55.300 0.098 0.000 0.471 44 M CB -2.562 30.083 32.600 0.075 0.000 1.669 44 M HN 1.316 nan 8.290 nan 0.000 0.864 45 G N -0.301 108.568 108.800 0.115 0.000 3.107 45 G HA2 0.787 4.713 3.960 -0.057 0.000 0.233 45 G HA3 0.787 4.713 3.960 -0.057 0.000 0.233 45 G C -0.680 174.318 174.900 0.164 0.000 1.168 45 G CA 0.303 45.480 45.100 0.129 0.000 0.801 45 G HN 0.534 nan 8.290 nan 0.000 0.605 46 Q N -2.007 117.862 119.800 0.115 0.000 2.648 46 Q HA 0.680 4.985 4.340 -0.057 0.000 0.300 46 Q C -0.876 175.124 176.000 0.001 0.000 0.954 46 Q CA -0.839 54.996 55.803 0.053 0.000 0.757 46 Q CB 1.815 30.589 28.738 0.061 0.000 1.482 46 Q HN 1.544 nan 8.270 nan 0.000 0.437 47 G N 0.436 109.201 108.800 -0.059 0.000 2.632 47 G HA2 0.500 4.425 3.960 -0.057 0.000 0.292 47 G HA3 0.500 4.425 3.960 -0.057 0.000 0.292 47 G C -1.599 173.259 174.900 -0.070 0.000 1.465 47 G CA -0.907 44.169 45.100 -0.040 0.000 0.824 47 G HN 0.405 nan 8.290 nan 0.000 0.509 48 M N 1.570 121.142 119.600 -0.046 0.000 2.167 48 M HA 0.409 4.855 4.480 -0.057 0.000 0.333 48 M C -0.610 175.678 176.300 -0.021 0.000 1.030 48 M CA -0.743 54.530 55.300 -0.046 0.000 0.963 48 M CB 1.790 34.367 32.600 -0.038 0.000 1.589 48 M HN 0.213 nan 8.290 nan 0.000 0.431 49 V N 2.857 122.763 119.914 -0.013 0.000 2.427 49 V HA 0.294 4.380 4.120 -0.057 0.000 0.286 49 V C 0.304 176.407 176.094 0.016 0.000 1.034 49 V CA -0.528 61.775 62.300 0.005 0.000 0.893 49 V CB 1.703 33.537 31.823 0.019 0.000 0.982 49 V HN 0.840 nan 8.190 nan 0.000 0.452 50 S N 2.770 118.481 115.700 0.018 0.000 2.545 50 S HA 0.264 4.699 4.470 -0.057 0.000 0.275 50 S C 1.151 175.777 174.600 0.044 0.000 1.299 50 S CA 0.081 58.296 58.200 0.026 0.000 1.048 50 S CB 1.265 64.475 63.200 0.018 0.000 0.938 50 S HN 1.023 nan 8.310 nan 0.000 0.496 51 T N -1.588 112.999 114.554 0.056 0.000 2.971 51 T HA 0.151 4.467 4.350 -0.057 0.000 0.252 51 T C 0.155 174.896 174.700 0.068 0.000 1.022 51 T CA -0.110 62.038 62.100 0.081 0.000 0.980 51 T CB -0.164 68.771 68.868 0.111 0.000 1.044 51 T HN 0.613 nan 8.240 nan 0.000 0.501 52 D N 1.884 122.310 120.400 0.043 0.000 2.792 52 D HA -0.146 4.460 4.640 -0.057 0.000 0.231 52 D C 0.117 176.438 176.300 0.035 0.000 1.160 52 D CA 1.111 55.127 54.000 0.028 0.000 0.697 52 D CB -1.442 39.370 40.800 0.020 0.000 1.070 52 D HN 0.789 nan 8.370 nan 0.000 0.426 53 I N -3.713 116.887 120.570 0.051 0.000 2.740 53 I HA 0.628 4.764 4.170 -0.057 0.000 0.303 53 I C -0.250 175.870 176.117 0.005 0.000 1.044 53 I CA -0.671 60.667 61.300 0.063 0.000 1.064 53 I CB 2.483 40.569 38.000 0.143 0.000 1.249 53 I HN -0.241 nan 8.210 nan 0.000 0.433 54 S N 3.300 118.989 115.700 -0.018 0.000 2.599 54 S HA 0.842 5.278 4.470 -0.057 0.000 0.294 54 S C -0.901 173.688 174.600 -0.018 0.000 1.094 54 S CA -0.576 57.537 58.200 -0.144 0.000 0.931 54 S CB 1.700 64.793 63.200 -0.177 0.000 1.093 54 S HN 0.666 nan 8.310 nan 0.000 0.488 55 F N -1.347 118.601 119.950 -0.003 0.000 2.626 55 F HA 0.785 5.277 4.527 -0.059 0.000 0.311 55 F C -0.699 175.098 175.800 -0.004 0.000 1.088 55 F CA -0.857 57.134 58.000 -0.016 0.000 0.949 55 F CB 1.308 40.287 39.000 -0.034 0.000 1.322 55 F HN 0.316 nan 8.300 nan 0.000 0.461 56 T N 2.919 117.622 114.554 0.249 0.000 2.809 56 T HA 0.508 4.824 4.350 -0.057 0.000 0.296 56 T C -0.155 174.650 174.700 0.175 0.000 1.015 56 T CA -0.691 61.514 62.100 0.176 0.000 0.954 56 T CB 0.965 69.880 68.868 0.079 0.000 0.950 56 T HN 0.784 nan 8.240 nan 0.000 0.450 57 V N 2.752 122.792 119.914 0.210 0.000 3.051 57 V HA 0.485 4.571 4.120 -0.057 0.000 0.306 57 V C -2.482 173.642 176.094 0.050 0.000 1.083 57 V CA -2.213 60.137 62.300 0.084 0.000 1.104 57 V CB -0.253 31.627 31.823 0.094 0.000 1.027 57 V HN 0.477 nan 8.190 nan 0.000 0.483 58 P HA 0.130 nan 4.420 nan 0.000 0.269 58 P C -0.276 177.046 177.300 0.037 0.000 1.217 58 P CA -0.225 62.887 63.100 0.019 0.000 0.783 58 P CB 0.213 31.917 31.700 0.007 0.000 0.898 59 V N 1.997 121.932 119.914 0.035 0.000 2.539 59 V HA 0.200 4.286 4.120 -0.057 0.000 0.300 59 V C 1.670 177.789 176.094 0.042 0.000 1.019 59 V CA 2.151 64.475 62.300 0.040 0.000 1.160 59 V CB -0.768 31.074 31.823 0.031 0.000 0.901 59 V HN 1.058 nan 8.190 nan 0.000 0.481 60 G N 3.486 112.319 108.800 0.055 0.000 2.179 60 G HA2 -0.171 3.754 3.960 -0.057 0.000 0.220 60 G HA3 -0.171 3.754 3.960 -0.057 0.000 0.220 60 G C 0.231 175.177 174.900 0.076 0.000 0.990 60 G CA 0.229 45.364 45.100 0.058 0.000 0.646 60 G HN 1.256 nan 8.290 nan 0.000 0.517 61 T N -1.421 113.183 114.554 0.084 0.000 2.930 61 T HA 0.776 5.091 4.350 -0.057 0.000 0.290 61 T C -0.308 174.499 174.700 0.177 0.000 1.052 61 T CA -0.225 61.928 62.100 0.089 0.000 1.017 61 T CB 2.525 71.400 68.868 0.010 0.000 1.137 61 T HN 1.468 nan 8.240 nan 0.000 0.511 62 Y N -0.594 119.738 120.300 0.053 0.000 2.587 62 Y HA 0.825 5.340 4.550 -0.059 0.000 0.337 62 Y C 0.044 175.998 175.900 0.089 0.000 1.065 62 Y CA -1.759 56.386 58.100 0.076 0.000 1.126 62 Y CB 0.802 39.300 38.460 0.062 0.000 1.279 62 Y HN 0.948 nan 8.280 nan 0.000 0.489 63 G N 2.335 111.186 108.800 0.085 0.000 2.350 63 G HA2 0.402 4.327 3.960 -0.057 0.000 0.306 63 G HA3 0.402 4.327 3.960 -0.057 0.000 0.306 63 G C -0.958 173.904 174.900 -0.065 0.000 1.094 63 G CA -0.972 44.121 45.100 -0.013 0.000 0.953 63 G HN 0.786 nan 8.290 nan 0.000 0.420 64 R N 3.229 123.537 120.500 -0.320 0.000 2.221 64 R HA 0.278 4.584 4.340 -0.057 0.000 0.327 64 R C -0.024 176.285 176.300 0.015 0.000 1.033 64 R CA -0.808 55.244 56.100 -0.080 0.000 0.887 64 R CB 0.558 30.773 30.300 -0.143 0.000 1.057 64 R HN 0.277 nan 8.270 nan 0.000 0.455 65 I N 4.370 124.996 120.570 0.093 0.000 2.322 65 I HA 0.223 4.358 4.170 -0.057 0.000 0.292 65 I C 0.389 176.538 176.117 0.054 0.000 1.060 65 I CA 0.015 61.360 61.300 0.075 0.000 1.309 65 I CB 0.349 38.406 38.000 0.095 0.000 1.415 65 I HN 0.640 nan 8.210 nan 0.000 0.492 66 A N 10.081 132.918 122.820 0.028 0.000 2.337 66 A HA 0.894 5.180 4.320 -0.057 0.000 0.331 66 A C -2.539 175.051 177.584 0.010 0.000 1.137 66 A CA -1.520 50.530 52.037 0.022 0.000 0.807 66 A CB 1.378 20.381 19.000 0.006 0.000 1.250 66 A HN 0.457 nan 8.150 nan 0.000 0.468 67 P HA 0.203 nan 4.420 nan 0.000 0.279 67 P C -0.813 176.474 177.300 -0.021 0.000 1.239 67 P CA -0.269 62.828 63.100 -0.005 0.000 0.789 67 P CB 0.596 32.298 31.700 0.004 0.000 0.933 68 R N 1.784 122.264 120.500 -0.034 0.000 2.489 68 R HA 0.111 4.417 4.340 -0.057 0.000 0.287 68 R C 1.426 177.702 176.300 -0.039 0.000 1.053 68 R CA -0.068 56.008 56.100 -0.040 0.000 1.036 68 R CB -0.110 30.164 30.300 -0.043 0.000 0.966 68 R HN 0.513 nan 8.270 nan 0.000 0.432 69 S N 2.375 118.056 115.700 -0.033 0.000 2.368 69 S HA -0.110 4.325 4.470 -0.057 0.000 0.224 69 S C 1.975 176.554 174.600 -0.035 0.000 1.029 69 S CA 1.511 59.693 58.200 -0.029 0.000 0.988 69 S CB -0.102 63.084 63.200 -0.023 0.000 0.838 69 S HN 0.904 nan 8.310 nan 0.000 0.462 70 G N 1.605 110.385 108.800 -0.034 0.000 2.422 70 G HA2 -0.120 3.805 3.960 -0.057 0.000 0.218 70 G HA3 -0.120 3.805 3.960 -0.057 0.000 0.218 70 G C 1.281 176.146 174.900 -0.059 0.000 1.146 70 G CA 0.506 45.587 45.100 -0.033 0.000 0.769 70 G HN 0.437 nan 8.290 nan 0.000 0.547 71 L N 0.421 121.591 121.223 -0.088 0.000 2.156 71 L HA 0.027 4.333 4.340 -0.057 0.000 0.208 71 L C 3.351 180.105 176.870 -0.193 0.000 1.095 71 L CA 0.732 55.460 54.840 -0.187 0.000 0.770 71 L CB -0.404 41.512 42.059 -0.238 0.000 0.914 71 L HN 0.310 nan 8.230 nan 0.000 0.439 72 A N 0.188 122.941 122.820 -0.112 0.000 1.858 72 A HA -0.140 4.146 4.320 -0.057 0.000 0.216 72 A C 2.313 179.861 177.584 -0.059 0.000 1.190 72 A CA 1.828 53.821 52.037 -0.074 0.000 0.617 72 A CB -0.781 18.200 19.000 -0.031 0.000 0.827 72 A HN 0.174 nan 8.150 nan 0.000 0.443 73 V N 0.041 119.926 119.914 -0.049 0.000 2.307 73 V HA -0.228 3.857 4.120 -0.057 0.000 0.245 73 V C 2.513 178.581 176.094 -0.042 0.000 1.045 73 V CA 2.422 64.702 62.300 -0.034 0.000 1.024 73 V CB -0.665 31.143 31.823 -0.024 0.000 0.651 73 V HN 0.661 nan 8.190 nan 0.000 0.449 74 K N -0.449 119.914 120.400 -0.061 0.000 2.186 74 K HA 0.002 4.288 4.320 -0.057 0.000 0.202 74 K C 1.525 178.079 176.600 -0.077 0.000 1.052 74 K CA 1.091 57.347 56.287 -0.051 0.000 0.965 74 K CB 0.134 32.613 32.500 -0.035 0.000 0.746 74 K HN 0.455 nan 8.250 nan 0.000 0.457 75 N N -1.147 117.458 118.700 -0.158 0.000 2.145 75 N HA 0.065 4.771 4.740 -0.057 0.000 0.219 75 N C -0.038 175.357 175.510 -0.192 0.000 1.266 75 N CA 0.737 53.649 53.050 -0.230 0.000 0.902 75 N CB 1.749 39.892 38.487 -0.573 0.000 1.078 75 N HN 0.271 nan 8.380 nan 0.000 0.513 76 G N 1.915 110.637 108.800 -0.130 0.000 2.221 76 G HA2 -0.225 3.701 3.960 -0.057 0.000 0.265 76 G HA3 -0.225 3.701 3.960 -0.057 0.000 0.265 76 G C -0.170 174.653 174.900 -0.128 0.000 1.041 76 G CA -0.128 44.936 45.100 -0.059 0.000 0.807 76 G HN 0.186 nan 8.290 nan 0.000 0.502 77 I N 0.081 120.530 120.570 -0.201 0.000 2.342 77 I HA 0.498 4.633 4.170 -0.057 0.000 0.291 77 I C 0.374 176.423 176.117 -0.115 0.000 1.010 77 I CA -0.514 60.648 61.300 -0.230 0.000 1.308 77 I CB 1.476 39.256 38.000 -0.366 0.000 1.400 77 I HN 0.342 nan 8.210 nan 0.000 0.488 78 Q N 4.568 124.317 119.800 -0.086 0.000 2.337 78 Q HA 0.394 4.699 4.340 -0.057 0.000 0.270 78 Q C -0.573 175.473 176.000 0.077 0.000 1.043 78 Q CA -0.629 55.214 55.803 0.067 0.000 0.794 78 Q CB 1.658 30.542 28.738 0.243 0.000 1.281 78 Q HN 0.767 nan 8.270 nan 0.000 0.446 79 T N 0.717 115.308 114.554 0.061 0.000 2.870 79 T HA 0.651 4.967 4.350 -0.057 0.000 0.300 79 T C 0.569 175.320 174.700 0.086 0.000 0.989 79 T CA -0.169 61.940 62.100 0.014 0.000 1.139 79 T CB 0.941 69.822 68.868 0.020 0.000 0.920 79 T HN 0.623 nan 8.240 nan 0.000 0.537 80 G N 0.998 109.734 108.800 -0.107 0.000 2.552 80 G HA2 0.666 4.592 3.960 -0.057 0.000 0.318 80 G HA3 0.666 4.592 3.960 -0.057 0.000 0.318 80 G C 0.604 175.508 174.900 0.007 0.000 1.240 80 G CA -0.458 44.655 45.100 0.023 0.000 1.002 80 G HN 1.480 nan 8.290 nan 0.000 0.493 81 A N -1.014 121.847 122.820 0.068 0.000 5.324 81 A HA 0.211 4.497 4.320 -0.057 0.000 0.337 81 A C 2.380 179.996 177.584 0.052 0.000 1.730 81 A CA 3.535 55.593 52.037 0.036 0.000 0.711 81 A CB -1.417 17.571 19.000 -0.020 0.000 1.434 81 A HN 2.926 nan 8.150 nan 0.000 0.400 82 G N -4.125 104.698 108.800 0.038 0.000 2.176 82 G HA2 0.080 4.005 3.960 -0.057 0.000 0.232 82 G HA3 0.080 4.005 3.960 -0.057 0.000 0.232 82 G C 0.386 175.386 174.900 0.165 0.000 0.986 82 G CA 0.749 45.902 45.100 0.088 0.000 0.643 82 G HN 1.973 nan 8.290 nan 0.000 0.522 83 V N 1.875 121.869 119.914 0.134 0.000 2.356 83 V HA 0.462 4.548 4.120 -0.057 0.000 0.258 83 V C 0.564 176.731 176.094 0.121 0.000 1.065 83 V CA -0.394 62.017 62.300 0.185 0.000 0.935 83 V CB 1.387 33.195 31.823 -0.025 0.000 1.061 83 V HN 0.256 nan 8.190 nan 0.000 0.484 84 V N 4.958 125.025 119.914 0.255 0.000 2.311 84 V HA 0.297 4.383 4.120 -0.057 0.000 0.275 84 V C 0.173 176.397 176.094 0.216 0.000 1.022 84 V CA -0.837 61.541 62.300 0.130 0.000 0.830 84 V CB 1.160 33.100 31.823 0.195 0.000 1.012 84 V HN 0.745 nan 8.190 nan 0.000 0.452 85 D N 3.029 123.497 120.400 0.113 0.000 2.400 85 D HA 0.037 4.643 4.640 -0.057 0.000 0.238 85 D C 1.239 177.651 176.300 0.186 0.000 1.157 85 D CA -0.047 54.041 54.000 0.145 0.000 0.889 85 D CB 1.022 41.873 40.800 0.085 0.000 1.199 85 D HN 0.408 nan 8.370 nan 0.000 0.436 86 R N 0.769 121.371 120.500 0.169 0.000 2.127 86 R HA -0.175 4.131 4.340 -0.057 0.000 0.238 86 R C 0.821 177.191 176.300 0.116 0.000 1.134 86 R CA 1.573 57.762 56.100 0.149 0.000 0.975 86 R CB 0.126 30.498 30.300 0.120 0.000 0.865 86 R HN 0.465 nan 8.270 nan 0.000 0.447 87 D N -1.629 118.835 120.400 0.106 0.000 2.339 87 D HA -0.140 4.466 4.640 -0.057 0.000 0.217 87 D C -0.106 176.247 176.300 0.088 0.000 1.050 87 D CA -0.190 53.856 54.000 0.077 0.000 0.856 87 D CB -0.431 40.406 40.800 0.061 0.000 0.922 87 D HN 0.147 nan 8.370 nan 0.000 0.518 88 Y N 2.099 122.383 120.300 -0.028 0.000 2.496 88 Y HA 0.274 4.790 4.550 -0.055 0.000 0.334 88 Y C 1.172 177.008 175.900 -0.105 0.000 1.080 88 Y CA 0.203 58.262 58.100 -0.069 0.000 1.355 88 Y CB 0.966 39.370 38.460 -0.093 0.000 1.193 88 Y HN 0.005 nan 8.280 nan 0.000 0.523 89 T N 1.424 115.584 114.554 -0.657 0.000 3.091 89 T HA 0.371 4.687 4.350 -0.057 0.000 0.277 89 T C 0.766 175.059 174.700 -0.678 0.000 0.996 89 T CA 0.080 61.861 62.100 -0.532 0.000 0.897 89 T CB -0.379 68.330 68.868 -0.264 0.000 1.109 89 T HN 0.737 nan 8.240 nan 0.000 0.534 90 G N 0.819 108.862 108.800 -1.262 0.000 2.651 90 G HA2 0.379 4.304 3.960 -0.057 0.000 0.260 90 G HA3 0.379 4.304 3.960 -0.057 0.000 0.260 90 G C -0.469 174.155 174.900 -0.460 0.000 1.216 90 G CA -0.687 43.955 45.100 -0.764 0.000 0.913 90 G HN 0.532 nan 8.290 nan 0.000 0.535 91 E N -0.833 119.284 120.200 -0.138 0.000 2.415 91 E HA 0.117 4.433 4.350 -0.057 0.000 0.263 91 E C -0.279 176.382 176.600 0.101 0.000 0.995 91 E CA -0.374 56.007 56.400 -0.031 0.000 0.915 91 E CB 0.584 30.284 29.700 0.000 0.000 0.951 91 E HN 0.052 nan 8.360 nan 0.000 0.449 92 V N 6.512 126.459 119.914 0.055 0.000 2.370 92 V HA 0.096 4.182 4.120 -0.057 0.000 0.257 92 V C 0.199 176.334 176.094 0.069 0.000 1.064 92 V CA 0.044 62.388 62.300 0.073 0.000 0.975 92 V CB 0.288 32.080 31.823 -0.052 0.000 1.067 92 V HN 0.583 nan 8.190 nan 0.000 0.485 93 K N 3.473 123.904 120.400 0.052 0.000 2.110 93 K HA 0.619 4.905 4.320 -0.057 0.000 0.263 93 K C -0.758 175.851 176.600 0.015 0.000 0.975 93 K CA -0.737 55.569 56.287 0.032 0.000 0.895 93 K CB 2.192 34.701 32.500 0.016 0.000 1.060 93 K HN 0.387 nan 8.250 nan 0.000 0.448 94 V N 3.262 123.183 119.914 0.013 0.000 2.364 94 V HA 0.100 4.185 4.120 -0.057 0.000 0.272 94 V C -0.082 175.976 176.094 -0.061 0.000 1.036 94 V CA -0.847 61.449 62.300 -0.008 0.000 0.880 94 V CB 1.273 33.104 31.823 0.014 0.000 0.991 94 V HN 0.455 nan 8.190 nan 0.000 0.460 95 V N 7.372 127.218 119.914 -0.114 0.000 2.455 95 V HA 0.303 4.389 4.120 -0.057 0.000 0.273 95 V C 0.102 176.006 176.094 -0.316 0.000 1.045 95 V CA -0.097 62.062 62.300 -0.236 0.000 0.976 95 V CB 0.949 32.591 31.823 -0.301 0.000 0.993 95 V HN 0.591 nan 8.190 nan 0.000 0.475 96 L N 5.881 126.917 121.223 -0.311 0.000 2.333 96 L HA 0.586 4.892 4.340 -0.057 0.000 0.280 96 L C -0.754 175.903 176.870 -0.356 0.000 1.004 96 L CA -0.284 54.398 54.840 -0.262 0.000 0.820 96 L CB 1.684 43.703 42.059 -0.067 0.000 1.247 96 L HN 0.468 nan 8.230 nan 0.000 0.416 97 F N 1.870 121.745 119.950 -0.124 0.000 2.420 97 F HA 0.297 4.803 4.527 -0.034 0.000 0.342 97 F C 0.612 176.165 175.800 -0.411 0.000 1.113 97 F CA -0.584 57.274 58.000 -0.237 0.000 1.059 97 F CB 1.250 40.078 39.000 -0.288 0.000 1.128 97 F HN 0.426 nan 8.300 nan 0.000 0.475 98 N N 2.492 121.136 118.700 -0.093 0.000 2.527 98 N HA 0.150 4.856 4.740 -0.057 0.000 0.236 98 N C -0.106 175.350 175.510 -0.090 0.000 0.999 98 N CA -0.335 52.644 53.050 -0.118 0.000 0.935 98 N CB 0.175 38.670 38.487 0.014 0.000 1.132 98 N HN 0.593 nan 8.380 nan 0.000 0.511 99 H N -0.176 118.922 119.070 0.047 0.000 2.533 99 H HA 0.117 4.657 4.556 -0.027 0.000 0.271 99 H C 0.775 176.108 175.328 0.007 0.000 1.000 99 H CA -0.230 55.829 56.048 0.019 0.000 1.149 99 H CB 0.476 30.236 29.762 -0.002 0.000 1.375 99 H HN 0.509 nan 8.280 nan 0.000 0.582 100 S N -0.190 115.553 115.700 0.073 0.000 2.738 100 S HA 0.106 4.542 4.470 -0.057 0.000 0.284 100 S C 1.064 175.696 174.600 0.053 0.000 1.146 100 S CA -0.887 57.344 58.200 0.051 0.000 0.997 100 S CB 1.576 64.789 63.200 0.022 0.000 1.081 100 S HN 0.163 nan 8.310 nan 0.000 0.553 101 Q N -0.329 119.497 119.800 0.043 0.000 2.360 101 Q HA 0.252 4.558 4.340 -0.057 0.000 0.202 101 Q C -0.235 175.792 176.000 0.044 0.000 0.915 101 Q CA 0.335 56.163 55.803 0.041 0.000 0.943 101 Q CB 0.043 28.801 28.738 0.032 0.000 1.064 101 Q HN 0.525 nan 8.270 nan 0.000 0.511 102 R N 1.090 121.620 120.500 0.051 0.000 2.393 102 R HA 0.217 4.523 4.340 -0.057 0.000 0.310 102 R C -0.735 175.619 176.300 0.089 0.000 0.968 102 R CA -0.593 55.545 56.100 0.064 0.000 0.867 102 R CB 1.050 31.390 30.300 0.067 0.000 1.124 102 R HN -0.052 nan 8.270 nan 0.000 0.450 103 D N 2.006 122.459 120.400 0.087 0.000 2.423 103 D HA -0.048 4.558 4.640 -0.057 0.000 0.238 103 D C -0.790 175.616 176.300 0.177 0.000 1.142 103 D CA 0.516 54.579 54.000 0.106 0.000 0.884 103 D CB 0.465 41.303 40.800 0.064 0.000 1.199 103 D HN 0.317 nan 8.370 nan 0.000 0.438 104 F N 1.029 120.980 119.950 0.001 0.000 2.402 104 F HA 0.492 4.988 4.527 -0.052 0.000 0.355 104 F C -0.411 175.388 175.800 -0.002 0.000 1.123 104 F CA -0.942 57.057 58.000 -0.001 0.000 1.021 104 F CB 0.849 39.844 39.000 -0.008 0.000 1.160 104 F HN 0.310 nan 8.300 nan 0.000 0.451 105 A N 8.068 130.631 122.820 -0.427 0.000 2.309 105 A HA 0.631 4.916 4.320 -0.057 0.000 0.290 105 A C -0.722 176.460 177.584 -0.671 0.000 1.206 105 A CA -0.450 51.339 52.037 -0.413 0.000 0.850 105 A CB 0.130 19.011 19.000 -0.198 0.000 1.118 105 A HN 0.802 nan 8.150 nan 0.000 0.523 106 I N 3.276 123.556 120.570 -0.483 0.000 2.433 106 I HA 0.328 4.463 4.170 -0.057 0.000 0.292 106 I C -0.247 175.760 176.117 -0.182 0.000 1.001 106 I CA -0.791 60.280 61.300 -0.383 0.000 1.119 106 I CB 1.944 39.768 38.000 -0.293 0.000 1.289 106 I HN 0.507 nan 8.210 nan 0.000 0.438 107 K N 5.306 125.631 120.400 -0.124 0.000 2.156 107 K HA 0.342 4.628 4.320 -0.057 0.000 0.254 107 K C -0.387 176.202 176.600 -0.017 0.000 0.950 107 K CA -0.991 55.260 56.287 -0.059 0.000 0.849 107 K CB 1.648 34.122 32.500 -0.044 0.000 1.100 107 K HN 0.484 nan 8.250 nan 0.000 0.434 108 K N 0.416 120.813 120.400 -0.006 0.000 2.530 108 K HA -0.077 4.209 4.320 -0.057 0.000 0.280 108 K C 0.636 177.256 176.600 0.032 0.000 1.004 108 K CA 1.614 57.911 56.287 0.017 0.000 1.071 108 K CB -0.199 32.305 32.500 0.007 0.000 0.876 108 K HN 0.810 nan 8.250 nan 0.000 0.487 109 G N 3.039 111.882 108.800 0.071 0.000 2.195 109 G HA2 -0.194 3.732 3.960 -0.057 0.000 0.246 109 G HA3 -0.194 3.732 3.960 -0.057 0.000 0.246 109 G C -0.470 174.557 174.900 0.213 0.000 0.984 109 G CA 0.176 45.334 45.100 0.096 0.000 0.633 109 G HN 0.727 nan 8.290 nan 0.000 0.525 110 D N 1.212 121.707 120.400 0.158 0.000 2.302 110 D HA 0.430 5.035 4.640 -0.057 0.000 0.248 110 D C 1.166 177.555 176.300 0.148 0.000 1.094 110 D CA -0.376 53.710 54.000 0.144 0.000 0.897 110 D CB 0.532 41.363 40.800 0.052 0.000 1.200 110 D HN 0.615 nan 8.370 nan 0.000 0.429 111 R N 0.732 121.263 120.500 0.052 0.000 2.449 111 R HA 0.188 4.494 4.340 -0.057 0.000 0.296 111 R C 0.737 177.006 176.300 -0.052 0.000 1.047 111 R CA -0.331 55.653 56.100 -0.194 0.000 1.018 111 R CB 0.187 30.353 30.300 -0.224 0.000 0.962 111 R HN 0.300 nan 8.270 nan 0.000 0.428 112 V N -1.991 117.882 119.914 -0.068 0.000 3.485 112 V HA 0.575 4.660 4.120 -0.057 0.000 0.280 112 V C 0.395 176.488 176.094 -0.001 0.000 1.495 112 V CA 0.508 62.825 62.300 0.029 0.000 1.018 112 V CB 0.138 32.003 31.823 0.070 0.000 0.818 112 V HN 0.912 nan 8.190 nan 0.000 0.436 113 A N 0.784 123.573 122.820 -0.052 0.000 2.467 113 A HA 0.785 5.070 4.320 -0.057 0.000 0.301 113 A C -1.634 175.913 177.584 -0.062 0.000 1.126 113 A CA -0.240 51.775 52.037 -0.036 0.000 0.632 113 A CB 1.093 20.091 19.000 -0.004 0.000 1.331 113 A HN 0.704 nan 8.150 nan 0.000 0.482 114 Q N -0.440 119.339 119.800 -0.034 0.000 2.416 114 Q HA 0.761 5.067 4.340 -0.057 0.000 0.281 114 Q C -1.714 174.280 176.000 -0.009 0.000 1.067 114 Q CA -0.881 54.903 55.803 -0.031 0.000 0.809 114 Q CB 2.042 30.755 28.738 -0.042 0.000 1.418 114 Q HN 1.031 nan 8.270 nan 0.000 0.411 115 L N 2.448 123.672 121.223 0.002 0.000 2.287 115 L HA 0.573 4.879 4.340 -0.057 0.000 0.287 115 L C -1.527 175.346 176.870 0.006 0.000 1.022 115 L CA -0.494 54.318 54.840 -0.046 0.000 0.814 115 L CB 1.117 43.045 42.059 -0.217 0.000 1.217 115 L HN 0.720 nan 8.230 nan 0.000 0.420 116 I N 6.032 126.565 120.570 -0.062 0.000 2.404 116 I HA 0.293 4.428 4.170 -0.057 0.000 0.293 116 I C -0.555 175.472 176.117 -0.151 0.000 0.992 116 I CA -0.663 60.598 61.300 -0.064 0.000 1.149 116 I CB 1.624 39.577 38.000 -0.079 0.000 1.315 116 I HN 0.473 nan 8.210 nan 0.000 0.446 117 L N 6.276 127.445 121.223 -0.090 0.000 2.352 117 L HA 0.295 4.600 4.340 -0.057 0.000 0.272 117 L C 0.062 176.851 176.870 -0.136 0.000 1.109 117 L CA -0.435 54.324 54.840 -0.136 0.000 0.952 117 L CB -0.275 41.746 42.059 -0.064 0.000 1.314 117 L HN 0.497 nan 8.230 nan 0.000 0.427 118 E N 3.372 123.410 120.200 -0.270 0.000 2.290 118 E HA 0.173 4.488 4.350 -0.057 0.000 0.277 118 E C -0.329 176.242 176.600 -0.048 0.000 1.035 118 E CA -0.221 56.065 56.400 -0.189 0.000 0.873 118 E CB 1.301 30.790 29.700 -0.352 0.000 1.029 118 E HN 0.369 nan 8.360 nan 0.000 0.419 119 K N 3.108 123.521 120.400 0.020 0.000 2.298 119 K HA 0.371 4.657 4.320 -0.057 0.000 0.280 119 K C 0.430 177.096 176.600 0.109 0.000 1.032 119 K CA -0.077 56.247 56.287 0.061 0.000 0.958 119 K CB 0.503 33.027 32.500 0.040 0.000 0.978 119 K HN 0.460 nan 8.250 nan 0.000 0.472 120 I N -2.174 118.469 120.570 0.122 0.000 3.095 120 I HA 0.369 4.504 4.170 -0.057 0.000 0.310 120 I C -0.711 175.451 176.117 0.075 0.000 1.196 120 I CA -1.465 59.907 61.300 0.120 0.000 0.985 120 I CB 1.766 39.873 38.000 0.178 0.000 1.250 120 I HN 0.071 nan 8.210 nan 0.000 0.446 121 V N 3.182 123.128 119.914 0.053 0.000 2.372 121 V HA 0.139 4.224 4.120 -0.057 0.000 0.261 121 V C 0.015 176.127 176.094 0.031 0.000 1.055 121 V CA 0.113 62.434 62.300 0.037 0.000 0.930 121 V CB 0.277 32.115 31.823 0.026 0.000 1.031 121 V HN 0.962 nan 8.190 nan 0.000 0.479 122 D N 2.203 122.624 120.400 0.035 0.000 2.398 122 D HA -0.012 4.594 4.640 -0.057 0.000 0.210 122 D C 0.648 176.960 176.300 0.021 0.000 1.094 122 D CA 0.058 54.075 54.000 0.029 0.000 0.839 122 D CB 0.266 41.092 40.800 0.043 0.000 0.963 122 D HN 0.602 nan 8.370 nan 0.000 0.506 123 D N 0.138 120.550 120.400 0.019 0.000 2.538 123 D HA 0.274 4.880 4.640 -0.057 0.000 0.231 123 D C 0.037 176.344 176.300 0.011 0.000 1.229 123 D CA -0.713 53.296 54.000 0.015 0.000 0.828 123 D CB -0.275 40.535 40.800 0.017 0.000 1.035 123 D HN 0.179 nan 8.370 nan 0.000 0.495 124 A N 0.562 123.388 122.820 0.010 0.000 2.409 124 A HA 0.294 4.580 4.320 -0.057 0.000 0.262 124 A C 0.321 177.908 177.584 0.004 0.000 1.113 124 A CA -0.494 51.547 52.037 0.007 0.000 0.790 124 A CB 0.402 19.405 19.000 0.007 0.000 1.046 124 A HN 0.271 nan 8.150 nan 0.000 0.496 125 Q N 2.378 122.180 119.800 0.005 0.000 2.297 125 Q HA 0.328 4.634 4.340 -0.057 0.000 0.267 125 Q C -0.767 175.234 176.000 0.002 0.000 1.006 125 Q CA -0.035 55.770 55.803 0.003 0.000 0.896 125 Q CB 0.357 29.098 28.738 0.004 0.000 1.186 125 Q HN 0.699 nan 8.270 nan 0.000 0.392 126 I N 4.546 125.116 120.570 0.000 0.000 2.416 126 I HA 0.119 4.255 4.170 -0.057 0.000 0.288 126 I C -0.596 175.521 176.117 -0.000 0.000 1.051 126 I CA -0.394 60.906 61.300 -0.001 0.000 1.375 126 I CB 1.069 39.068 38.000 -0.002 0.000 1.407 126 I HN 0.379 nan 8.210 nan 0.000 0.516 127 V N 7.711 127.625 119.914 -0.000 0.000 2.487 127 V HA 0.265 4.351 4.120 -0.057 0.000 0.298 127 V C -0.043 176.051 176.094 -0.001 0.000 1.028 127 V CA -0.718 61.582 62.300 0.000 0.000 0.860 127 V CB 2.102 33.926 31.823 0.001 0.000 0.991 127 V HN 0.336 nan 8.190 nan 0.000 0.427 128 V N 6.418 126.332 119.914 -0.001 0.000 2.368 128 V HA 0.395 4.480 4.120 -0.057 0.000 0.266 128 V C 0.107 176.201 176.094 -0.001 0.000 1.045 128 V CA -0.149 62.150 62.300 -0.001 0.000 0.899 128 V CB 1.494 33.316 31.823 -0.001 0.000 1.006 128 V HN 0.736 nan 8.190 nan 0.000 0.470 129 V N 1.746 121.660 119.914 -0.001 0.000 2.919 129 V HA 0.624 4.710 4.120 -0.057 0.000 0.316 129 V C 0.705 176.799 176.094 -0.001 0.000 1.077 129 V CA -0.603 61.697 62.300 -0.000 0.000 0.977 129 V CB 2.006 33.829 31.823 -0.000 0.000 1.039 129 V HN 0.562 nan 8.190 nan 0.000 0.441 130 D N 1.605 122.004 120.400 -0.001 0.000 2.097 130 D HA 0.016 4.622 4.640 -0.057 0.000 0.197 130 D C 1.110 177.410 176.300 -0.001 0.000 0.984 130 D CA 2.121 56.120 54.000 -0.001 0.000 0.826 130 D CB 0.180 40.980 40.800 -0.001 0.000 0.973 130 D HN 0.928 nan 8.370 nan 0.000 0.460 131 S N -1.113 114.587 115.700 -0.001 0.000 2.588 131 S HA 0.524 4.960 4.470 -0.057 0.000 0.275 131 S C -0.279 174.321 174.600 -0.000 0.000 1.130 131 S CA -1.037 57.163 58.200 -0.001 0.000 0.855 131 S CB 1.282 64.482 63.200 -0.001 0.000 1.116 131 S HN -0.003 nan 8.310 nan 0.000 0.472 132 L N 0.000 121.223 121.223 -0.001 0.000 2.949 132 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 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