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 3hux_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 L N 2.327 123.564 121.223 0.022 0.000 2.493 2 L HA 0.189 4.529 4.340 -0.000 0.000 0.645 2 L C -1.766 175.006 176.870 -0.163 0.000 1.285 2 L CA 0.574 55.450 54.840 0.061 0.000 1.343 2 L CB -0.565 41.538 42.059 0.073 0.000 2.197 2 L HN 0.445 nan 8.230 nan 0.000 0.967 3 M N 1.785 121.272 119.600 -0.188 0.000 2.325 3 M HA 0.797 5.277 4.480 -0.000 0.000 0.285 3 M C -2.658 173.455 176.300 -0.312 0.000 1.119 3 M CA -1.451 53.517 55.300 -0.554 0.000 0.959 3 M CB 1.933 34.107 32.600 -0.711 0.000 1.737 3 M HN 0.039 nan 8.290 nan 0.000 0.486 4 P HA -0.054 nan 4.420 nan 0.000 0.263 4 P C -0.459 176.794 177.300 -0.078 0.000 1.162 4 P CA 0.426 63.503 63.100 -0.039 0.000 0.758 4 P CB 0.459 32.128 31.700 -0.051 0.000 0.773 5 R N 2.212 122.706 120.500 -0.011 0.000 2.148 5 R HA 0.047 4.386 4.340 -0.000 0.000 0.223 5 R C 1.099 177.389 176.300 -0.017 0.000 1.088 5 R CA 0.803 56.892 56.100 -0.017 0.000 0.985 5 R CB -0.138 30.157 30.300 -0.008 0.000 0.880 5 R HN 0.505 nan 8.270 nan 0.000 0.451 6 R N -0.329 120.162 120.500 -0.015 0.000 2.817 6 R HA 0.592 4.932 4.340 -0.000 0.000 0.268 6 R C -0.984 175.310 176.300 -0.010 0.000 1.027 6 R CA -0.840 55.252 56.100 -0.012 0.000 0.928 6 R CB 1.934 32.223 30.300 -0.018 0.000 1.228 6 R HN -0.093 nan 8.270 nan 0.000 0.469 7 M N 0.176 119.767 119.600 -0.016 0.000 2.562 7 M HA 0.274 4.754 4.480 -0.000 0.000 0.281 7 M C -0.111 176.133 176.300 -0.093 0.000 1.195 7 M CA -0.663 54.622 55.300 -0.024 0.000 0.888 7 M CB 2.873 35.498 32.600 0.042 0.000 1.731 7 M HN 0.417 nan 8.290 nan 0.000 0.493 8 K N 0.102 120.374 120.400 -0.214 0.000 2.243 8 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 8 K C -0.714 175.534 176.600 -0.586 0.000 1.051 8 K CA 1.015 57.015 56.287 -0.478 0.000 0.970 8 K CB 0.369 32.419 32.500 -0.750 0.000 0.755 8 K HN 0.435 nan 8.250 nan 0.000 0.465 9 Y N -0.791 119.522 120.300 0.022 0.000 2.504 9 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 9 Y C 0.838 176.754 175.900 0.026 0.000 1.023 9 Y CA -1.280 56.830 58.100 0.017 0.000 1.020 9 Y CB 1.801 40.267 38.460 0.008 0.000 1.282 9 Y HN -0.299 nan 8.280 nan 0.000 0.454 10 R N 1.050 121.658 120.500 0.179 0.000 2.052 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 10 R C -0.281 176.052 176.300 0.055 0.000 1.145 10 R CA 0.765 56.927 56.100 0.104 0.000 0.952 10 R CB 0.102 30.444 30.300 0.069 0.000 0.847 10 R HN 0.468 nan 8.270 nan 0.000 0.431 11 K N 1.482 121.902 120.400 0.033 0.000 2.183 11 K HA 0.148 4.468 4.320 -0.000 0.000 0.274 11 K C -0.549 176.046 176.600 -0.009 0.000 1.009 11 K CA -0.215 56.060 56.287 -0.020 0.000 0.888 11 K CB 1.745 34.220 32.500 -0.042 0.000 1.078 11 K HN 0.015 nan 8.250 nan 0.000 0.459 12 Q N 2.395 122.178 119.800 -0.029 0.000 2.394 12 Q HA 0.184 4.524 4.340 -0.000 0.000 0.273 12 Q C -0.610 175.369 176.000 -0.034 0.000 1.089 12 Q CA -0.734 55.058 55.803 -0.019 0.000 0.812 12 Q CB 1.626 30.362 28.738 -0.003 0.000 1.353 12 Q HN 0.508 nan 8.270 nan 0.000 0.438 13 Q N 1.027 120.816 119.800 -0.017 0.000 2.870 13 Q HA 0.084 4.424 4.340 -0.000 0.000 0.189 13 Q C 0.626 176.655 176.000 0.048 0.000 1.161 13 Q CA 0.339 56.146 55.803 0.007 0.000 1.248 13 Q CB 0.486 29.230 28.738 0.010 0.000 1.302 13 Q HN 0.592 nan 8.270 nan 0.000 0.693 14 R N -0.738 119.831 120.500 0.114 0.000 2.167 14 R HA 0.193 4.533 4.340 -0.000 0.000 0.201 14 R C 0.759 177.234 176.300 0.292 0.000 1.024 14 R CA 0.441 56.700 56.100 0.266 0.000 1.053 14 R CB 0.116 30.604 30.300 0.314 0.000 0.987 14 R HN 0.808 nan 8.270 nan 0.000 0.493 15 G N 1.537 110.438 108.800 0.169 0.000 2.752 15 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.234 15 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.234 15 G C -0.785 174.211 174.900 0.159 0.000 1.367 15 G CA -0.019 45.167 45.100 0.144 0.000 0.879 15 G HN 0.334 nan 8.290 nan 0.000 0.563 16 R N -1.154 119.421 120.500 0.125 0.000 2.604 16 R HA 0.543 4.883 4.340 -0.000 0.000 0.281 16 R C -0.180 176.172 176.300 0.088 0.000 1.020 16 R CA -0.981 55.170 56.100 0.085 0.000 0.899 16 R CB 0.989 31.314 30.300 0.041 0.000 1.205 16 R HN 0.525 nan 8.270 nan 0.000 0.450 17 L N 5.609 126.869 121.223 0.062 0.000 2.422 17 L HA 0.284 4.624 4.340 -0.000 0.000 0.256 17 L C 0.670 177.555 176.870 0.025 0.000 1.202 17 L CA -0.555 54.322 54.840 0.062 0.000 1.119 17 L CB -0.018 42.071 42.059 0.050 0.000 1.383 17 L HN 0.483 nan 8.230 nan 0.000 0.411 18 K N 1.303 121.720 120.400 0.028 0.000 2.991 18 K HA 0.267 4.587 4.320 -0.000 0.000 0.338 18 K C 0.956 177.564 176.600 0.013 0.000 1.038 18 K CA 0.253 56.549 56.287 0.015 0.000 1.099 18 K CB 0.222 32.731 32.500 0.016 0.000 1.090 18 K HN 0.461 nan 8.250 nan 0.000 0.449 19 G N -1.161 107.645 108.800 0.010 0.000 2.695 19 G HA2 0.460 4.420 3.960 -0.000 0.000 0.213 19 G HA3 0.460 4.420 3.960 -0.000 0.000 0.213 19 G C -0.073 174.832 174.900 0.008 0.000 1.406 19 G CA 0.385 45.490 45.100 0.008 0.000 1.049 19 G HN 0.694 nan 8.290 nan 0.000 0.573 20 A N -2.469 120.354 122.820 0.005 0.000 5.570 20 A HA 0.174 4.494 4.320 -0.000 0.000 0.277 20 A C 0.545 178.126 177.584 -0.005 0.000 2.110 20 A CA 1.468 53.506 52.037 0.001 0.000 0.715 20 A CB -1.531 17.471 19.000 0.003 0.000 1.145 20 A HN 2.214 nan 8.150 nan 0.000 0.356 21 T N -0.872 113.675 114.554 -0.012 0.000 3.800 21 T HA 0.119 4.469 4.350 -0.000 0.000 0.225 21 T C 0.294 174.973 174.700 -0.036 0.000 0.585 21 T CA 0.407 62.491 62.100 -0.026 0.000 0.906 21 T CB -0.029 68.813 68.868 -0.043 0.000 1.348 21 T HN 0.908 nan 8.240 nan 0.000 0.489 22 K N 0.896 121.281 120.400 -0.026 0.000 2.184 22 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 22 K C 1.145 177.715 176.600 -0.050 0.000 1.048 22 K CA 2.210 58.480 56.287 -0.027 0.000 0.931 22 K CB 0.007 32.496 32.500 -0.019 0.000 0.718 22 K HN 0.803 nan 8.250 nan 0.000 0.465 23 G N -3.825 104.926 108.800 -0.082 0.000 2.495 23 G HA2 0.409 4.369 3.960 -0.000 0.000 0.294 23 G HA3 0.409 4.369 3.960 -0.000 0.000 0.294 23 G C -0.594 174.183 174.900 -0.206 0.000 1.397 23 G CA -0.050 44.967 45.100 -0.139 0.000 0.790 23 G HN 0.247 nan 8.290 nan 0.000 0.486 24 G N 0.190 108.781 108.800 -0.349 0.000 2.401 24 G HA2 0.025 3.985 3.960 -0.000 0.000 0.283 24 G HA3 0.025 3.985 3.960 -0.000 0.000 0.283 24 G C 0.332 175.000 174.900 -0.387 0.000 1.117 24 G CA 0.917 45.765 45.100 -0.421 0.000 1.051 24 G HN 1.426 nan 8.290 nan 0.000 0.510 25 D N -1.026 119.082 120.400 -0.486 0.000 2.469 25 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 25 D C 0.492 176.645 176.300 -0.245 0.000 1.135 25 D CA 0.325 54.160 54.000 -0.275 0.000 0.834 25 D CB 0.211 40.925 40.800 -0.143 0.000 1.009 25 D HN 0.705 nan 8.370 nan 0.000 0.507 26 Y N -1.587 118.555 120.300 -0.263 0.000 2.576 26 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 26 Y C 0.948 176.480 175.900 -0.612 0.000 1.018 26 Y CA -1.768 55.971 58.100 -0.602 0.000 1.050 26 Y CB 0.450 38.688 38.460 -0.370 0.000 1.280 26 Y HN -0.320 nan 8.280 nan 0.000 0.474 27 V N 1.429 120.933 119.914 -0.682 0.000 2.276 27 V HA -0.100 4.020 4.120 -0.000 0.000 0.224 27 V C 1.869 178.003 176.094 0.066 0.000 0.988 27 V CA 3.700 65.854 62.300 -0.243 0.000 1.003 27 V CB -1.264 30.463 31.823 -0.159 0.000 0.653 27 V HN 1.613 nan 8.190 nan 0.000 0.478 28 A N -2.567 120.325 122.820 0.119 0.000 3.682 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.230 28 A C 1.097 178.820 177.584 0.233 0.000 0.840 28 A CA 1.619 53.789 52.037 0.222 0.000 1.755 28 A CB -1.756 17.519 19.000 0.458 0.000 0.877 28 A HN 0.588 nan 8.150 nan 0.000 0.708 29 F N -0.799 118.961 119.950 -0.316 0.000 2.784 29 F HA 0.520 5.047 4.527 -0.000 0.000 0.323 29 F C 1.528 177.040 175.800 -0.480 0.000 1.085 29 F CA 0.478 58.082 58.000 -0.661 0.000 1.196 29 F CB 0.731 38.848 39.000 -1.471 0.000 1.053 29 F HN 0.710 nan 8.300 nan 0.000 0.578 30 G N -0.799 108.004 108.800 0.004 0.000 2.911 30 G HA2 0.266 4.226 3.960 -0.000 0.000 0.299 30 G HA3 0.266 4.226 3.960 -0.000 0.000 0.299 30 G C -0.325 174.621 174.900 0.077 0.000 1.283 30 G CA -0.269 44.908 45.100 0.129 0.000 0.805 30 G HN -0.143 nan 8.290 nan 0.000 0.548 31 D N -1.204 119.253 120.400 0.095 0.000 2.262 31 D HA 0.164 4.804 4.640 -0.000 0.000 0.212 31 D C -0.451 175.584 176.300 -0.443 0.000 0.964 31 D CA 1.286 55.221 54.000 -0.108 0.000 0.875 31 D CB 0.486 41.323 40.800 0.062 0.000 0.996 31 D HN 0.241 nan 8.370 nan 0.000 0.497 32 Y N -0.428 119.961 120.300 0.148 0.000 2.470 32 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 32 Y C 0.681 176.668 175.900 0.145 0.000 1.021 32 Y CA -1.058 57.126 58.100 0.139 0.000 1.025 32 Y CB 2.286 40.816 38.460 0.116 0.000 1.266 32 Y HN -0.202 nan 8.280 nan 0.000 0.448 33 G N 0.880 109.825 108.800 0.242 0.000 2.887 33 G HA2 0.605 4.565 3.960 -0.000 0.000 0.277 33 G HA3 0.605 4.565 3.960 -0.000 0.000 0.277 33 G C -1.800 173.206 174.900 0.176 0.000 1.346 33 G CA -0.840 44.370 45.100 0.182 0.000 1.058 33 G HN 0.499 nan 8.290 nan 0.000 0.535 34 L N 1.025 122.341 121.223 0.155 0.000 2.470 34 L HA 0.424 4.764 4.340 -0.000 0.000 0.256 34 L C 0.018 176.947 176.870 0.098 0.000 1.357 34 L CA -0.593 54.331 54.840 0.140 0.000 0.902 34 L CB 0.922 43.100 42.059 0.199 0.000 1.121 34 L HN 0.410 nan 8.230 nan 0.000 0.507 35 V N 2.942 122.893 119.914 0.062 0.000 2.872 35 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 35 V C 0.671 176.784 176.094 0.032 0.000 1.072 35 V CA 0.397 62.715 62.300 0.030 0.000 1.148 35 V CB 1.254 33.091 31.823 0.024 0.000 0.954 35 V HN 0.836 nan 8.190 nan 0.000 0.490 36 A N 6.187 129.019 122.820 0.019 0.000 2.290 36 A HA 0.594 4.914 4.320 -0.000 0.000 0.310 36 A C 0.536 178.127 177.584 0.013 0.000 1.202 36 A CA -0.589 51.460 52.037 0.020 0.000 0.837 36 A CB 0.903 19.916 19.000 0.021 0.000 1.139 36 A HN 0.979 nan 8.150 nan 0.000 0.509 37 L N 0.941 122.170 121.223 0.011 0.000 2.375 37 L HA 0.114 4.454 4.340 -0.000 0.000 0.215 37 L C 0.809 177.682 176.870 0.005 0.000 1.108 37 L CA 0.713 55.558 54.840 0.008 0.000 0.830 37 L CB -0.122 41.940 42.059 0.006 0.000 0.959 37 L HN 0.887 nan 8.230 nan 0.000 0.457 38 E N -0.790 119.412 120.200 0.003 0.000 2.393 38 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 38 E C -2.750 173.851 176.600 0.001 0.000 0.918 38 E CA -2.616 53.783 56.400 -0.001 0.000 0.773 38 E CB 1.301 30.996 29.700 -0.008 0.000 1.275 38 E HN -0.238 nan 8.360 nan 0.000 0.451 39 P HA 0.324 nan 4.420 nan 0.000 0.271 39 P C -1.068 176.224 177.300 -0.014 0.000 1.218 39 P CA 0.104 63.205 63.100 0.001 0.000 0.780 39 P CB 0.966 32.660 31.700 -0.010 0.000 0.901 40 A N 1.144 123.978 122.820 0.022 0.000 2.410 40 A HA 0.597 4.917 4.320 -0.000 0.000 0.300 40 A C -2.167 175.550 177.584 0.221 0.000 1.077 40 A CA -0.624 51.420 52.037 0.012 0.000 0.610 40 A CB 0.500 19.511 19.000 0.019 0.000 1.371 40 A HN 0.340 nan 8.150 nan 0.000 0.510 41 W N 0.255 121.533 121.300 -0.037 0.000 2.475 41 W HA 0.660 5.320 4.660 -0.000 0.000 0.320 41 W C -1.100 175.380 176.519 -0.065 0.000 1.022 41 W CA -1.244 56.070 57.345 -0.051 0.000 1.240 41 W CB 1.355 30.772 29.460 -0.072 0.000 1.328 41 W HN 0.411 nan 8.180 nan 0.000 0.439 42 I N 3.108 123.763 120.570 0.141 0.000 2.353 42 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 42 I C 0.988 177.115 176.117 0.017 0.000 0.992 42 I CA -0.538 60.804 61.300 0.069 0.000 1.268 42 I CB 1.096 39.135 38.000 0.064 0.000 1.387 42 I HN 0.287 nan 8.210 nan 0.000 0.478 43 T N 3.049 117.603 114.554 0.001 0.000 2.845 43 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 43 T C 1.314 176.007 174.700 -0.011 0.000 0.980 43 T CA -0.286 61.794 62.100 -0.034 0.000 1.071 43 T CB 1.409 70.239 68.868 -0.062 0.000 0.941 43 T HN 0.644 nan 8.240 nan 0.000 0.487 44 A N 2.745 125.553 122.820 -0.021 0.000 1.971 44 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 44 A C 2.426 180.020 177.584 0.016 0.000 1.182 44 A CA 1.847 53.877 52.037 -0.012 0.000 0.649 44 A CB -0.851 18.136 19.000 -0.021 0.000 0.818 44 A HN 0.897 nan 8.150 nan 0.000 0.458 45 Q N -0.044 119.763 119.800 0.012 0.000 2.096 45 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 45 Q C 2.064 178.076 176.000 0.021 0.000 0.993 45 Q CA 2.176 57.988 55.803 0.015 0.000 0.862 45 Q CB -0.761 27.981 28.738 0.006 0.000 0.915 45 Q HN 0.901 nan 8.270 nan 0.000 0.416 46 Q N 0.383 120.196 119.800 0.023 0.000 1.890 46 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 46 Q C 2.447 178.484 176.000 0.061 0.000 0.982 46 Q CA 0.998 56.822 55.803 0.034 0.000 0.856 46 Q CB -0.327 28.434 28.738 0.039 0.000 0.915 46 Q HN 0.247 nan 8.270 nan 0.000 0.427 47 I N 1.012 121.646 120.570 0.106 0.000 2.346 47 I HA -0.445 3.725 4.170 -0.000 0.000 0.240 47 I C 2.555 178.769 176.117 0.162 0.000 0.970 47 I CA 1.928 63.350 61.300 0.204 0.000 1.269 47 I CB -0.528 37.580 38.000 0.181 0.000 0.971 47 I HN 0.386 nan 8.210 nan 0.000 0.412 48 E N 1.294 121.551 120.200 0.095 0.000 2.021 48 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 48 E C 2.081 178.694 176.600 0.022 0.000 1.015 48 E CA 2.176 58.614 56.400 0.063 0.000 0.824 48 E CB -0.446 29.280 29.700 0.043 0.000 0.762 48 E HN 0.456 nan 8.360 nan 0.000 0.454 49 A N 0.496 123.321 122.820 0.007 0.000 2.032 49 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 49 A C 2.385 179.928 177.584 -0.068 0.000 1.165 49 A CA 2.440 54.464 52.037 -0.022 0.000 0.645 49 A CB -1.010 17.983 19.000 -0.012 0.000 0.807 49 A HN 0.461 nan 8.150 nan 0.000 0.453 50 A N -0.635 122.130 122.820 -0.091 0.000 1.874 50 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 50 A C 2.224 179.607 177.584 -0.336 0.000 1.189 50 A CA 1.329 53.218 52.037 -0.246 0.000 0.615 50 A CB -0.427 18.376 19.000 -0.328 0.000 0.830 50 A HN 0.516 nan 8.150 nan 0.000 0.443 51 R N -0.249 120.133 120.500 -0.196 0.000 2.148 51 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 51 R C 1.717 177.958 176.300 -0.098 0.000 1.103 51 R CA 1.495 57.530 56.100 -0.108 0.000 0.983 51 R CB -0.234 30.124 30.300 0.097 0.000 0.874 51 R HN 0.326 nan 8.270 nan 0.000 0.451 52 V N 0.699 120.564 119.914 -0.082 0.000 2.273 52 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 52 V C 2.347 178.376 176.094 -0.108 0.000 1.035 52 V CA 1.823 64.081 62.300 -0.069 0.000 1.013 52 V CB -0.639 31.160 31.823 -0.039 0.000 0.652 52 V HN 0.492 nan 8.190 nan 0.000 0.452 53 A N -1.004 121.745 122.820 -0.118 0.000 2.186 53 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 53 A C 2.061 179.524 177.584 -0.201 0.000 1.159 53 A CA 2.165 54.129 52.037 -0.121 0.000 0.680 53 A CB -0.530 18.412 19.000 -0.097 0.000 0.787 53 A HN 0.521 nan 8.150 nan 0.000 0.467 54 M N -0.268 119.162 119.600 -0.283 0.000 2.074 54 M HA -0.085 4.395 4.480 -0.000 0.000 0.258 54 M C 2.234 178.117 176.300 -0.696 0.000 1.083 54 M CA 2.140 57.150 55.300 -0.482 0.000 1.128 54 M CB -0.413 31.947 32.600 -0.400 0.000 1.301 54 M HN 0.443 nan 8.290 nan 0.000 0.417 55 V N -0.346 119.340 119.914 -0.380 0.000 2.252 55 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 55 V C 2.146 178.150 176.094 -0.150 0.000 1.056 55 V CA 2.320 64.509 62.300 -0.186 0.000 1.022 55 V CB -1.283 30.544 31.823 0.007 0.000 0.641 55 V HN 0.543 nan 8.190 nan 0.000 0.445 56 R N -0.528 119.900 120.500 -0.120 0.000 2.103 56 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 56 R C 2.518 178.776 176.300 -0.069 0.000 1.142 56 R CA 1.987 58.047 56.100 -0.068 0.000 0.960 56 R CB -1.052 29.212 30.300 -0.059 0.000 0.858 56 R HN 0.845 nan 8.270 nan 0.000 0.439 57 H N 1.495 120.437 119.070 -0.214 0.000 2.256 57 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 57 H C 0.659 175.972 175.328 -0.025 0.000 1.071 57 H CA 1.651 57.610 56.048 -0.148 0.000 1.280 57 H CB -0.176 29.461 29.762 -0.209 0.000 1.370 57 H HN 0.159 nan 8.280 nan 0.000 0.490 58 F N 2.804 122.900 119.950 0.243 0.000 2.752 58 F HA 0.340 4.867 4.527 -0.000 0.000 0.332 58 F C 0.232 176.058 175.800 0.043 0.000 1.188 58 F CA -1.349 56.737 58.000 0.143 0.000 1.296 58 F CB -1.199 37.935 39.000 0.223 0.000 1.526 58 F HN -0.043 nan 8.300 nan 0.000 0.576 59 R N 1.061 121.688 120.500 0.212 0.000 2.474 59 R HA -0.077 4.263 4.340 -0.000 0.000 0.275 59 R C 0.246 176.640 176.300 0.156 0.000 0.945 59 R CA 0.031 56.217 56.100 0.143 0.000 1.115 59 R CB -0.216 30.113 30.300 0.048 0.000 0.874 59 R HN 0.602 nan 8.270 nan 0.000 0.421 60 R N 0.521 121.100 120.500 0.131 0.000 2.837 60 R HA -0.214 4.126 4.340 -0.000 0.000 0.264 60 R C 0.124 176.461 176.300 0.062 0.000 0.906 60 R CA 0.785 56.935 56.100 0.083 0.000 0.711 60 R CB -1.551 28.776 30.300 0.046 0.000 1.701 60 R HN 1.014 nan 8.270 nan 0.000 0.514 61 G N 0.030 108.857 108.800 0.045 0.000 2.846 61 G HA2 0.646 4.606 3.960 -0.000 0.000 0.299 61 G HA3 0.646 4.606 3.960 -0.000 0.000 0.299 61 G C 0.242 175.014 174.900 -0.213 0.000 1.242 61 G CA -0.302 44.721 45.100 -0.130 0.000 0.800 61 G HN 0.488 nan 8.290 nan 0.000 0.538 62 G N -0.622 107.944 108.800 -0.389 0.000 2.883 62 G HA2 0.348 4.308 3.960 -0.000 0.000 0.309 62 G HA3 0.348 4.308 3.960 -0.000 0.000 0.309 62 G C 0.345 175.148 174.900 -0.161 0.000 1.278 62 G CA 0.785 45.723 45.100 -0.269 0.000 1.103 62 G HN 0.868 nan 8.290 nan 0.000 0.676 63 K N -1.611 118.740 120.400 -0.082 0.000 2.166 63 K HA 0.671 4.991 4.320 -0.000 0.000 0.245 63 K C -0.588 175.979 176.600 -0.056 0.000 0.967 63 K CA -0.939 55.297 56.287 -0.084 0.000 0.863 63 K CB 1.587 33.975 32.500 -0.186 0.000 1.107 63 K HN 0.330 nan 8.250 nan 0.000 0.436 64 I N 1.448 121.972 120.570 -0.078 0.000 2.607 64 I HA 0.361 4.531 4.170 -0.000 0.000 0.305 64 I C -1.021 174.966 176.117 -0.218 0.000 0.995 64 I CA -1.111 60.209 61.300 0.035 0.000 1.148 64 I CB 1.250 39.357 38.000 0.178 0.000 1.323 64 I HN 0.531 nan 8.210 nan 0.000 0.461 65 F N 5.159 125.243 119.950 0.224 0.000 2.496 65 F HA 0.452 4.978 4.527 -0.000 0.000 0.341 65 F C -0.003 175.788 175.800 -0.015 0.000 1.134 65 F CA -0.379 57.683 58.000 0.104 0.000 0.968 65 F CB 1.267 40.315 39.000 0.080 0.000 1.205 65 F HN 0.139 nan 8.300 nan 0.000 0.436 66 I N 4.971 125.572 120.570 0.053 0.000 2.268 66 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 66 I C 0.739 176.701 176.117 -0.260 0.000 1.125 66 I CA -0.187 60.965 61.300 -0.248 0.000 1.236 66 I CB 0.390 38.347 38.000 -0.073 0.000 1.469 66 I HN 0.529 nan 8.210 nan 0.000 0.512 67 R N 5.712 125.996 120.500 -0.359 0.000 2.404 67 R HA 0.247 4.587 4.340 -0.000 0.000 0.236 67 R C 0.047 176.198 176.300 -0.248 0.000 1.044 67 R CA 0.291 56.200 56.100 -0.320 0.000 1.133 67 R CB -0.406 29.667 30.300 -0.378 0.000 1.142 67 R HN 0.609 nan 8.270 nan 0.000 0.512 68 I N -3.941 116.498 120.570 -0.218 0.000 2.769 68 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 68 I C -1.382 174.763 176.117 0.047 0.000 1.128 68 I CA -1.327 59.909 61.300 -0.107 0.000 1.031 68 I CB 2.141 40.055 38.000 -0.143 0.000 1.235 68 I HN -0.240 nan 8.210 nan 0.000 0.423 69 F N 6.601 126.484 119.950 -0.113 0.000 2.585 69 F HA 0.611 5.138 4.527 -0.000 0.000 0.319 69 F C -2.613 173.147 175.800 -0.066 0.000 1.165 69 F CA -2.402 55.547 58.000 -0.087 0.000 0.949 69 F CB 2.369 41.319 39.000 -0.083 0.000 1.218 69 F HN 0.318 nan 8.300 nan 0.000 0.453 70 P HA 0.114 nan 4.420 nan 0.000 0.263 70 P C -0.555 176.319 177.300 -0.711 0.000 1.247 70 P CA 0.446 63.215 63.100 -0.552 0.000 0.876 70 P CB 0.590 32.048 31.700 -0.403 0.000 0.928 71 D N 2.211 122.404 120.400 -0.346 0.000 2.502 71 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 71 D C 0.171 176.508 176.300 0.061 0.000 1.137 71 D CA -0.052 53.844 54.000 -0.174 0.000 0.827 71 D CB 0.294 41.059 40.800 -0.059 0.000 1.141 71 D HN 0.245 nan 8.370 nan 0.000 0.517 72 K N 1.851 122.233 120.400 -0.030 0.000 2.285 72 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 72 K C -2.613 173.892 176.600 -0.158 0.000 1.072 72 K CA -1.716 54.504 56.287 -0.111 0.000 0.913 72 K CB 1.289 33.590 32.500 -0.331 0.000 1.067 72 K HN -0.186 nan 8.250 nan 0.000 0.479 73 P HA -0.079 nan 4.420 nan 0.000 0.269 73 P C -1.612 175.513 177.300 -0.292 0.000 1.217 73 P CA 0.126 62.935 63.100 -0.484 0.000 0.783 73 P CB 0.233 31.757 31.700 -0.293 0.000 0.898 74 Y N 0.726 120.771 120.300 -0.426 0.000 2.354 74 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 74 Y C -0.513 175.293 175.900 -0.157 0.000 1.011 74 Y CA -0.353 57.608 58.100 -0.231 0.000 1.099 74 Y CB 1.191 39.552 38.460 -0.165 0.000 1.179 74 Y HN 0.201 nan 8.280 nan 0.000 0.442 75 T N 5.242 119.474 114.554 -0.536 0.000 2.934 75 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 75 T C -1.273 173.093 174.700 -0.556 0.000 1.005 75 T CA -0.605 61.242 62.100 -0.421 0.000 1.041 75 T CB 0.820 69.534 68.868 -0.258 0.000 1.042 75 T HN 0.509 nan 8.240 nan 0.000 0.505 76 K N 2.307 122.534 120.400 -0.289 0.000 2.670 76 K HA 0.236 4.556 4.320 -0.000 0.000 0.274 76 K C -0.861 175.676 176.600 -0.104 0.000 1.068 76 K CA -0.399 55.768 56.287 -0.199 0.000 0.967 76 K CB 0.570 32.997 32.500 -0.123 0.000 1.297 76 K HN 0.393 nan 8.250 nan 0.000 0.477 77 K N 3.724 124.073 120.400 -0.085 0.000 2.440 77 K HA 0.100 4.420 4.320 -0.000 0.000 0.270 77 K C -2.090 174.489 176.600 -0.035 0.000 0.980 77 K CA -1.182 55.072 56.287 -0.054 0.000 0.953 77 K CB 0.033 32.507 32.500 -0.044 0.000 0.925 77 K HN 0.432 nan 8.250 nan 0.000 0.497 78 P HA -0.085 nan 4.420 nan 0.000 0.270 78 P C -0.470 176.824 177.300 -0.010 0.000 1.221 78 P CA 0.027 63.118 63.100 -0.014 0.000 0.788 78 P CB 0.415 32.108 31.700 -0.012 0.000 0.904 79 L N 2.249 123.470 121.223 -0.004 0.000 2.410 79 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 79 L C 0.549 177.417 176.870 -0.003 0.000 1.152 79 L CA 0.387 55.226 54.840 -0.001 0.000 0.855 79 L CB -0.479 41.582 42.059 0.004 0.000 1.129 79 L HN 0.554 nan 8.230 nan 0.000 0.463 80 E N 1.401 121.600 120.200 -0.003 0.000 2.246 80 E HA -0.183 4.167 4.350 -0.000 0.000 0.211 80 E C -0.864 175.732 176.600 -0.006 0.000 1.278 80 E CA 0.401 56.799 56.400 -0.003 0.000 0.694 80 E CB -1.211 28.488 29.700 -0.002 0.000 1.166 80 E HN 0.380 nan 8.360 nan 0.000 0.370 81 V N -2.064 117.845 119.914 -0.008 0.000 3.001 81 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 81 V C 0.464 176.551 176.094 -0.010 0.000 1.099 81 V CA -1.122 61.172 62.300 -0.009 0.000 0.989 81 V CB 2.045 33.860 31.823 -0.012 0.000 1.040 81 V HN 0.357 nan 8.190 nan 0.000 0.434 82 R N 3.139 123.633 120.500 -0.010 0.000 2.531 82 R HA 0.643 4.983 4.340 -0.000 0.000 0.260 82 R C -0.148 176.145 176.300 -0.013 0.000 1.144 82 R CA -0.957 55.137 56.100 -0.010 0.000 1.171 82 R CB 0.205 30.499 30.300 -0.009 0.000 1.199 82 R HN 0.610 nan 8.270 nan 0.000 0.594 83 M N 0.530 120.122 119.600 -0.013 0.000 2.245 83 M HA 0.255 4.735 4.480 -0.000 0.000 0.344 83 M C 0.764 177.055 176.300 -0.015 0.000 1.170 83 M CA 0.777 56.068 55.300 -0.015 0.000 1.135 83 M CB 0.082 32.674 32.600 -0.014 0.000 1.574 83 M HN 1.015 nan 8.290 nan 0.000 0.452 84 G N 2.066 110.855 108.800 -0.018 0.000 2.434 84 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.671 84 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.671 84 G C -0.304 174.585 174.900 -0.018 0.000 1.280 84 G CA -0.524 44.566 45.100 -0.017 0.000 0.975 84 G HN 0.613 nan 8.290 nan 0.000 0.510 85 K N -1.771 118.619 120.400 -0.017 0.000 3.341 85 K HA 0.013 4.333 4.320 -0.000 0.000 0.305 85 K C 1.079 177.667 176.600 -0.019 0.000 1.270 85 K CA 2.384 58.661 56.287 -0.016 0.000 0.897 85 K CB -1.941 30.551 32.500 -0.015 0.000 1.264 85 K HN 2.897 nan 8.250 nan 0.000 0.468 86 G N 0.151 108.937 108.800 -0.023 0.000 2.497 86 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 86 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 86 G C -1.235 173.645 174.900 -0.034 0.000 1.288 86 G CA -0.339 44.745 45.100 -0.027 0.000 0.899 86 G HN 0.156 nan 8.290 nan 0.000 0.608 87 K N 0.648 121.024 120.400 -0.039 0.000 2.349 87 K HA 0.490 4.810 4.320 -0.000 0.000 0.288 87 K C 1.458 178.024 176.600 -0.057 0.000 1.058 87 K CA 0.351 56.608 56.287 -0.050 0.000 0.953 87 K CB 0.172 32.641 32.500 -0.053 0.000 0.997 87 K HN 1.156 nan 8.250 nan 0.000 0.477 88 G N 3.705 112.463 108.800 -0.069 0.000 2.777 88 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.286 88 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.286 88 G C -0.118 174.735 174.900 -0.078 0.000 1.283 88 G CA -0.380 44.676 45.100 -0.074 0.000 1.060 88 G HN 0.743 nan 8.290 nan 0.000 0.641 89 N N -2.072 116.586 118.700 -0.070 0.000 2.381 89 N HA 0.379 5.119 4.740 -0.000 0.000 0.254 89 N C 0.055 175.511 175.510 -0.090 0.000 1.264 89 N CA -0.497 52.516 53.050 -0.062 0.000 0.942 89 N CB 1.102 39.566 38.487 -0.038 0.000 1.190 89 N HN 0.252 nan 8.380 nan 0.000 0.495 90 V N 0.455 120.321 119.914 -0.080 0.000 2.567 90 V HA 0.248 4.368 4.120 -0.000 0.000 0.289 90 V C 0.139 176.191 176.094 -0.070 0.000 1.049 90 V CA -0.096 62.133 62.300 -0.117 0.000 0.969 90 V CB 1.050 32.789 31.823 -0.141 0.000 0.995 90 V HN 0.615 nan 8.190 nan 0.000 0.471 91 E N 2.996 123.164 120.200 -0.054 0.000 3.352 91 E HA 0.493 4.843 4.350 -0.000 0.000 0.254 91 E C 0.238 176.876 176.600 0.062 0.000 1.229 91 E CA 0.175 56.597 56.400 0.037 0.000 0.949 91 E CB 1.274 31.031 29.700 0.095 0.000 1.373 91 E HN 1.067 nan 8.360 nan 0.000 0.392 92 G N 1.067 109.868 108.800 0.000 0.000 2.660 92 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.247 92 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.247 92 G C -1.357 173.455 174.900 -0.147 0.000 1.328 92 G CA -0.932 44.220 45.100 0.086 0.000 0.884 92 G HN 0.192 nan 8.290 nan 0.000 0.531 93 Y N -1.472 118.785 120.300 -0.072 0.000 2.562 93 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 93 Y C 0.767 176.548 175.900 -0.199 0.000 1.045 93 Y CA -0.394 57.622 58.100 -0.139 0.000 1.028 93 Y CB 1.956 40.300 38.460 -0.194 0.000 1.297 93 Y HN 1.128 nan 8.280 nan 0.000 0.463 94 V N -0.709 119.125 119.914 -0.134 0.000 3.177 94 V HA 1.046 5.165 4.120 -0.000 0.000 0.319 94 V C -0.602 175.363 176.094 -0.215 0.000 1.125 94 V CA -1.180 60.995 62.300 -0.208 0.000 1.029 94 V CB 1.583 33.165 31.823 -0.403 0.000 1.119 94 V HN 1.006 nan 8.190 nan 0.000 0.452 95 A N 1.300 124.025 122.820 -0.159 0.000 2.353 95 A HA 0.759 5.079 4.320 -0.000 0.000 0.299 95 A C -0.599 176.948 177.584 -0.062 0.000 1.089 95 A CA -0.617 51.346 52.037 -0.124 0.000 0.736 95 A CB 1.230 20.178 19.000 -0.087 0.000 1.195 95 A HN 1.363 nan 8.150 nan 0.000 0.447 96 V N 2.085 121.960 119.914 -0.065 0.000 2.572 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 96 V C 0.147 176.286 176.094 0.075 0.000 1.039 96 V CA -0.195 62.144 62.300 0.066 0.000 1.055 96 V CB 0.761 32.622 31.823 0.063 0.000 0.969 96 V HN 0.581 nan 8.190 nan 0.000 0.482 97 V N 4.877 124.864 119.914 0.122 0.000 2.638 97 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 97 V C -0.216 175.913 176.094 0.058 0.000 1.052 97 V CA -0.951 61.386 62.300 0.062 0.000 0.885 97 V CB 1.926 33.780 31.823 0.051 0.000 0.999 97 V HN 0.913 nan 8.190 nan 0.000 0.424 98 K N 3.799 124.215 120.400 0.028 0.000 2.328 98 K HA 0.572 4.892 4.320 -0.000 0.000 0.246 98 K C -2.875 173.729 176.600 0.005 0.000 0.955 98 K CA -2.135 54.164 56.287 0.020 0.000 0.817 98 K CB 2.115 34.626 32.500 0.018 0.000 1.208 98 K HN 0.328 nan 8.250 nan 0.000 0.432 99 P HA -0.167 nan 4.420 nan 0.000 0.257 99 P C 0.476 177.773 177.300 -0.004 0.000 1.162 99 P CA 1.423 64.524 63.100 0.003 0.000 0.762 99 P CB 0.261 31.964 31.700 0.004 0.000 0.753 100 G N 2.514 111.310 108.800 -0.007 0.000 2.491 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 100 G C 0.400 175.273 174.900 -0.046 0.000 1.052 100 G CA -0.342 44.747 45.100 -0.018 0.000 0.675 100 G HN 0.688 nan 8.290 nan 0.000 0.504 101 R N 1.143 121.612 120.500 -0.053 0.000 2.566 101 R HA 0.344 4.684 4.340 -0.000 0.000 0.273 101 R C 0.183 176.434 176.300 -0.082 0.000 0.981 101 R CA 0.721 56.771 56.100 -0.083 0.000 1.091 101 R CB 0.396 30.658 30.300 -0.065 0.000 0.924 101 R HN 0.381 nan 8.270 nan 0.000 0.411 102 V N 7.990 127.827 119.914 -0.129 0.000 2.304 102 V HA 0.098 4.218 4.120 -0.000 0.000 0.269 102 V C 1.054 177.064 176.094 -0.141 0.000 1.036 102 V CA -0.251 61.983 62.300 -0.111 0.000 0.840 102 V CB 0.819 32.549 31.823 -0.154 0.000 1.036 102 V HN 0.905 nan 8.190 nan 0.000 0.466 103 M N 3.424 122.965 119.600 -0.097 0.000 2.156 103 M HA 0.180 4.660 4.480 -0.000 0.000 0.264 103 M C 0.010 175.986 176.300 -0.541 0.000 1.067 103 M CA 2.089 57.241 55.300 -0.247 0.000 1.131 103 M CB 0.086 32.657 32.600 -0.049 0.000 1.368 103 M HN 0.446 nan 8.290 nan 0.000 0.416 104 F N -0.168 119.790 119.950 0.014 0.000 2.603 104 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 104 F C -0.586 175.265 175.800 0.084 0.000 1.066 104 F CA -1.141 56.894 58.000 0.057 0.000 0.941 104 F CB 1.811 40.849 39.000 0.065 0.000 1.291 104 F HN -0.009 nan 8.300 nan 0.000 0.472 105 E N 0.050 120.477 120.200 0.379 0.000 2.422 105 E HA 0.600 4.950 4.350 -0.000 0.000 0.289 105 E C -2.061 174.814 176.600 0.458 0.000 0.985 105 E CA -1.016 55.580 56.400 0.327 0.000 0.812 105 E CB 1.785 31.595 29.700 0.183 0.000 1.226 105 E HN 0.466 nan 8.360 nan 0.000 0.419 106 V N -0.894 119.267 119.914 0.412 0.000 3.164 106 V HA 1.048 5.168 4.120 -0.000 0.000 0.313 106 V C -0.283 176.021 176.094 0.351 0.000 1.188 106 V CA -0.143 62.400 62.300 0.406 0.000 1.058 106 V CB 1.095 33.140 31.823 0.370 0.000 1.110 106 V HN 1.291 nan 8.190 nan 0.000 0.453 107 A N -1.066 121.909 122.820 0.259 0.000 2.483 107 A HA 0.800 5.120 4.320 -0.000 0.000 0.306 107 A C 0.759 178.388 177.584 0.075 0.000 1.137 107 A CA 0.112 52.266 52.037 0.196 0.000 0.626 107 A CB 0.091 19.230 19.000 0.231 0.000 1.352 107 A HN 2.706 nan 8.150 nan 0.000 0.508 108 G N -2.088 106.748 108.800 0.059 0.000 2.228 108 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.270 108 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.270 108 G C 0.358 175.219 174.900 -0.065 0.000 0.976 108 G CA 0.926 46.024 45.100 -0.003 0.000 0.636 108 G HN 1.797 nan 8.290 nan 0.000 0.542 109 V N 0.762 120.634 119.914 -0.071 0.000 2.667 109 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 109 V C 1.126 177.220 176.094 0.001 0.000 1.048 109 V CA -0.138 62.086 62.300 -0.127 0.000 0.928 109 V CB 1.550 33.187 31.823 -0.310 0.000 1.004 109 V HN 0.667 nan 8.190 nan 0.000 0.444 110 T N 0.403 114.957 114.554 0.000 0.000 2.663 110 T HA -0.016 4.334 4.350 -0.000 0.000 0.325 110 T C 1.125 175.835 174.700 0.016 0.000 1.059 110 T CA 1.064 63.183 62.100 0.033 0.000 1.039 110 T CB 0.593 69.474 68.868 0.021 0.000 0.996 110 T HN 1.010 nan 8.240 nan 0.000 0.539 111 E N -0.166 120.032 120.200 -0.002 0.000 2.230 111 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 111 E C 1.907 178.366 176.600 -0.235 0.000 0.987 111 E CA 0.994 57.266 56.400 -0.214 0.000 0.841 111 E CB -0.172 29.505 29.700 -0.038 0.000 0.783 111 E HN 0.885 nan 8.360 nan 0.000 0.481 112 E N 0.708 120.856 120.200 -0.086 0.000 2.072 112 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 112 E C 2.089 178.669 176.600 -0.033 0.000 0.985 112 E CA 1.035 57.405 56.400 -0.050 0.000 0.801 112 E CB -0.252 29.448 29.700 0.001 0.000 0.750 112 E HN 0.381 nan 8.360 nan 0.000 0.452 113 Q N 0.672 120.477 119.800 0.008 0.000 2.096 113 Q HA -0.024 4.316 4.340 -0.000 0.000 0.197 113 Q C 2.412 178.416 176.000 0.008 0.000 0.964 113 Q CA 1.111 56.969 55.803 0.092 0.000 0.838 113 Q CB -0.178 28.677 28.738 0.196 0.000 0.906 113 Q HN 0.411 nan 8.270 nan 0.000 0.444 114 A N 1.575 124.372 122.820 -0.039 0.000 1.869 114 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 114 A C 2.101 179.606 177.584 -0.130 0.000 1.203 114 A CA 1.858 53.860 52.037 -0.057 0.000 0.638 114 A CB -0.642 18.218 19.000 -0.233 0.000 0.831 114 A HN 0.285 nan 8.150 nan 0.000 0.450 115 M N -1.121 118.344 119.600 -0.225 0.000 2.195 115 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 115 M C 1.916 178.140 176.300 -0.126 0.000 1.066 115 M CA 1.965 57.170 55.300 -0.160 0.000 1.089 115 M CB -1.285 31.225 32.600 -0.149 0.000 1.377 115 M HN 0.570 nan 8.290 nan 0.000 0.411 116 E N 0.336 120.435 120.200 -0.169 0.000 2.042 116 E HA 0.082 4.431 4.350 -0.000 0.000 0.189 116 E C 2.044 178.421 176.600 -0.370 0.000 0.974 116 E CA 1.490 57.751 56.400 -0.232 0.000 0.806 116 E CB -0.260 29.296 29.700 -0.240 0.000 0.769 116 E HN 0.329 nan 8.360 nan 0.000 0.451 117 A N 1.082 123.580 122.820 -0.536 0.000 1.851 117 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 117 A C 2.354 179.782 177.584 -0.260 0.000 1.195 117 A CA 1.697 53.441 52.037 -0.489 0.000 0.622 117 A CB -1.028 17.733 19.000 -0.398 0.000 0.831 117 A HN 0.340 nan 8.150 nan 0.000 0.444 118 L N -1.100 120.032 121.223 -0.151 0.000 2.083 118 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 118 L C 2.830 179.637 176.870 -0.106 0.000 1.083 118 L CA 1.768 56.547 54.840 -0.101 0.000 0.752 118 L CB -0.586 41.470 42.059 -0.006 0.000 0.899 118 L HN 0.531 nan 8.230 nan 0.000 0.433 119 R N 0.450 120.892 120.500 -0.097 0.000 2.105 119 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 119 R C 2.202 178.477 176.300 -0.041 0.000 1.135 119 R CA 1.436 57.493 56.100 -0.071 0.000 0.967 119 R CB 0.008 30.288 30.300 -0.033 0.000 0.861 119 R HN 0.244 nan 8.270 nan 0.000 0.442 120 I N 0.884 121.433 120.570 -0.036 0.000 2.162 120 I HA -0.158 4.012 4.170 -0.000 0.000 0.238 120 I C 2.614 178.709 176.117 -0.036 0.000 1.076 120 I CA 1.402 62.718 61.300 0.027 0.000 1.353 120 I CB -1.675 36.298 38.000 -0.045 0.000 1.063 120 I HN 0.240 nan 8.210 nan 0.000 0.408 121 A N 1.168 123.904 122.820 -0.140 0.000 2.009 121 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 121 A C 2.432 179.931 177.584 -0.142 0.000 1.175 121 A CA 2.230 54.145 52.037 -0.202 0.000 0.651 121 A CB -1.446 17.349 19.000 -0.343 0.000 0.815 121 A HN 0.506 nan 8.150 nan 0.000 0.459 122 G N -2.259 106.458 108.800 -0.138 0.000 2.421 122 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 122 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 122 G C 1.319 176.113 174.900 -0.178 0.000 1.143 122 G CA 0.824 45.828 45.100 -0.159 0.000 0.784 122 G HN 0.720 nan 8.290 nan 0.000 0.541 123 H N 0.291 119.336 119.070 -0.041 0.000 2.563 123 H HA 0.104 4.660 4.556 -0.000 0.000 0.272 123 H C 1.459 176.769 175.328 -0.031 0.000 1.005 123 H CA 0.732 56.762 56.048 -0.031 0.000 1.171 123 H CB 0.507 30.250 29.762 -0.032 0.000 1.351 123 H HN 0.242 nan 8.280 nan 0.000 0.602 124 K N 0.421 120.843 120.400 0.036 0.000 2.358 124 K HA 0.236 4.556 4.320 -0.000 0.000 0.197 124 K C 0.513 177.119 176.600 0.010 0.000 1.025 124 K CA 0.063 56.358 56.287 0.013 0.000 1.104 124 K CB 1.200 33.687 32.500 -0.022 0.000 0.855 124 K HN 0.187 nan 8.250 nan 0.000 0.531 125 L N 2.688 123.914 121.223 0.004 0.000 2.334 125 L HA 0.290 4.630 4.340 -0.000 0.000 0.276 125 L C -1.210 175.666 176.870 0.011 0.000 1.014 125 L CA -1.778 53.072 54.840 0.017 0.000 0.815 125 L CB 1.642 43.718 42.059 0.028 0.000 1.268 125 L HN -0.198 nan 8.230 nan 0.000 0.428 126 P HA -0.077 nan 4.420 nan 0.000 0.225 126 P C 0.236 177.536 177.300 0.001 0.000 1.148 126 P CA 1.082 64.187 63.100 0.007 0.000 0.779 126 P CB 0.283 31.987 31.700 0.007 0.000 0.780 127 I N -4.127 116.445 120.570 0.004 0.000 3.205 127 I HA 0.511 4.681 4.170 -0.000 0.000 0.310 127 I C 0.051 176.162 176.117 -0.010 0.000 1.089 127 I CA -1.625 59.674 61.300 -0.001 0.000 1.023 127 I CB 1.113 39.119 38.000 0.009 0.000 1.269 127 I HN -0.422 nan 8.210 nan 0.000 0.512 128 K N 1.564 121.958 120.400 -0.011 0.000 2.118 128 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 128 K C -0.182 176.410 176.600 -0.013 0.000 1.000 128 K CA -0.180 56.096 56.287 -0.018 0.000 0.929 128 K CB 1.614 34.107 32.500 -0.011 0.000 1.021 128 K HN 0.959 nan 8.250 nan 0.000 0.463 129 T N -1.613 112.927 114.554 -0.024 0.000 2.812 129 T HA 0.593 4.943 4.350 -0.000 0.000 0.294 129 T C -1.019 173.679 174.700 -0.004 0.000 1.159 129 T CA -0.986 61.109 62.100 -0.008 0.000 1.008 129 T CB 2.398 71.258 68.868 -0.014 0.000 1.289 129 T HN 0.448 nan 8.240 nan 0.000 0.514 130 K N 0.757 121.167 120.400 0.017 0.000 2.550 130 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 130 K C -1.434 175.200 176.600 0.055 0.000 0.943 130 K CA -0.827 55.478 56.287 0.030 0.000 0.806 130 K CB 1.799 34.321 32.500 0.036 0.000 1.289 130 K HN 0.705 nan 8.250 nan 0.000 0.435 131 I N 4.952 125.561 120.570 0.065 0.000 2.365 131 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 131 I C 0.349 176.556 176.117 0.150 0.000 1.004 131 I CA -0.882 60.482 61.300 0.107 0.000 1.311 131 I CB 1.226 39.281 38.000 0.092 0.000 1.401 131 I HN 0.334 nan 8.210 nan 0.000 0.491 132 V N 3.642 123.669 119.914 0.188 0.000 3.103 132 V HA 0.590 4.710 4.120 -0.000 0.000 0.318 132 V C 0.399 176.645 176.094 0.253 0.000 1.114 132 V CA -0.755 61.672 62.300 0.212 0.000 1.020 132 V CB 2.091 34.038 31.823 0.207 0.000 1.085 132 V HN 0.768 nan 8.190 nan 0.000 0.446 133 R N -0.146 120.468 120.500 0.189 0.000 1.769 133 R HA 0.544 4.884 4.340 -0.000 0.000 0.141 133 R C -0.061 176.229 176.300 -0.018 0.000 1.855 133 R CA -0.368 55.715 56.100 -0.029 0.000 1.662 133 R CB 0.250 30.536 30.300 -0.023 0.000 1.064 133 R HN 0.747 nan 8.270 nan 0.000 0.499 134 R N 0.368 120.891 120.500 0.038 0.000 5.208 134 R HA 0.001 4.341 4.340 -0.000 0.000 0.288 134 R C -1.898 174.274 176.300 -0.213 0.000 0.911 134 R CA 0.189 56.374 56.100 0.141 0.000 1.439 134 R CB 0.084 30.402 30.300 0.029 0.000 1.266 134 R HN 0.839 nan 8.270 nan 0.000 0.620 135 D N 2.358 122.371 120.400 -0.644 0.000 2.206 135 D HA 0.013 4.653 4.640 -0.000 0.000 0.074 135 D C 0.157 176.165 176.300 -0.487 0.000 1.416 135 D CA 0.117 53.824 54.000 -0.487 0.000 1.233 135 D CB -0.238 40.321 40.800 -0.403 0.000 2.663 135 D HN 0.305 nan 8.370 nan 0.000 0.197 136 A N 0.084 122.582 122.820 -0.537 0.000 3.029 136 A HA 0.331 4.651 4.320 -0.000 0.000 0.251 136 A C 0.013 177.461 177.584 -0.227 0.000 1.749 136 A CA -0.152 51.707 52.037 -0.296 0.000 1.386 136 A CB -1.613 17.273 19.000 -0.190 0.000 1.043 136 A HN 0.454 nan 8.150 nan 0.000 0.638 137 Y N -0.142 120.099 120.300 -0.099 0.000 2.581 137 Y HA 0.013 4.563 4.550 -0.000 0.000 0.271 137 Y C 0.501 176.205 175.900 -0.328 0.000 1.100 137 Y CA -0.919 57.067 58.100 -0.190 0.000 1.281 137 Y CB 0.240 38.608 38.460 -0.153 0.000 1.237 137 Y HN 0.425 nan 8.280 nan 0.000 0.514 138 D N 2.209 122.562 120.400 -0.078 0.000 2.474 138 D HA 0.274 4.914 4.640 -0.000 0.000 0.232 138 D C 0.392 176.616 176.300 -0.126 0.000 1.177 138 D CA 1.262 55.190 54.000 -0.119 0.000 0.876 138 D CB 0.682 41.431 40.800 -0.085 0.000 1.208 138 D HN 0.484 nan 8.370 nan 0.000 0.464 139 E N 0.000 120.129 120.200 -0.118 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440