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 3lko_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.721 174.900 -0.298 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 2 S N 1.387 116.873 115.700 -0.358 0.000 2.562 2 S HA 0.728 5.193 4.470 -0.007 0.000 0.275 2 S C -0.541 173.731 174.600 -0.547 0.000 1.281 2 S CA -0.261 57.759 58.200 -0.299 0.000 1.045 2 S CB 0.940 64.050 63.200 -0.150 0.000 0.962 2 S HN 0.377 nan 8.310 nan 0.000 0.503 3 H N 0.368 119.454 119.070 0.027 0.000 2.961 3 H HA 0.613 5.165 4.556 -0.007 0.000 0.371 3 H C -0.640 174.725 175.328 0.061 0.000 1.190 3 H CA -0.649 55.426 56.048 0.045 0.000 1.138 3 H CB 1.976 31.761 29.762 0.037 0.000 1.816 3 H HN 0.695 nan 8.280 nan 0.000 0.551 4 S N 1.296 117.129 115.700 0.220 0.000 2.564 4 S HA 0.620 5.085 4.470 -0.007 0.000 0.274 4 S C -0.727 173.991 174.600 0.196 0.000 1.124 4 S CA -0.949 57.354 58.200 0.173 0.000 0.869 4 S CB 2.747 66.020 63.200 0.123 0.000 1.105 4 S HN 0.591 nan 8.310 nan 0.000 0.472 5 M N 2.263 121.974 119.600 0.185 0.000 2.383 5 M HA 0.668 5.143 4.480 -0.007 0.000 0.325 5 M C -1.324 175.034 176.300 0.097 0.000 1.092 5 M CA -0.385 55.039 55.300 0.207 0.000 0.961 5 M CB 1.430 34.198 32.600 0.281 0.000 1.672 5 M HN 0.772 nan 8.290 nan 0.000 0.438 6 R N 3.287 123.772 120.500 -0.026 0.000 2.651 6 R HA 0.432 4.767 4.340 -0.007 0.000 0.278 6 R C -2.115 173.806 176.300 -0.631 0.000 1.010 6 R CA -0.592 55.288 56.100 -0.367 0.000 0.896 6 R CB 1.937 31.878 30.300 -0.597 0.000 1.211 6 R HN 0.729 nan 8.270 nan 0.000 0.456 7 Y N 1.187 121.017 120.300 -0.783 0.000 2.409 7 Y HA 0.504 5.050 4.550 -0.007 0.000 0.339 7 Y C -0.247 175.139 175.900 -0.856 0.000 1.033 7 Y CA -0.554 57.158 58.100 -0.646 0.000 1.094 7 Y CB 1.563 39.634 38.460 -0.649 0.000 1.210 7 Y HN 0.356 nan 8.280 nan 0.000 0.456 8 F N 3.071 123.068 119.950 0.078 0.000 2.460 8 F HA 0.428 4.952 4.527 -0.005 0.000 0.341 8 F C -1.131 174.796 175.800 0.211 0.000 1.130 8 F CA -1.214 56.823 58.000 0.061 0.000 0.962 8 F CB 0.754 39.775 39.000 0.035 0.000 1.171 8 F HN 0.279 nan 8.300 nan 0.000 0.436 9 Y N 1.002 121.381 120.300 0.133 0.000 2.360 9 Y HA 0.605 5.150 4.550 -0.008 0.000 0.337 9 Y C 0.191 176.006 175.900 -0.142 0.000 1.039 9 Y CA -1.998 56.036 58.100 -0.111 0.000 1.109 9 Y CB 1.986 40.429 38.460 -0.029 0.000 1.201 9 Y HN 0.370 nan 8.280 nan 0.000 0.458 10 T N 2.551 117.009 114.554 -0.160 0.000 2.847 10 T HA 0.729 5.075 4.350 -0.007 0.000 0.291 10 T C -0.662 173.951 174.700 -0.145 0.000 0.998 10 T CA -0.679 61.360 62.100 -0.100 0.000 0.967 10 T CB 1.015 69.836 68.868 -0.078 0.000 0.954 10 T HN 0.689 nan 8.240 nan 0.000 0.441 11 A N 4.300 127.118 122.820 -0.005 0.000 2.304 11 A HA 0.842 5.158 4.320 -0.007 0.000 0.314 11 A C -0.414 177.242 177.584 0.120 0.000 1.187 11 A CA -0.768 51.340 52.037 0.119 0.000 0.810 11 A CB 0.865 20.006 19.000 0.235 0.000 1.183 11 A HN 0.868 nan 8.150 nan 0.000 0.487 12 M N 3.905 123.565 119.600 0.100 0.000 2.151 12 M HA 0.420 4.895 4.480 -0.007 0.000 0.290 12 M C -0.071 176.277 176.300 0.080 0.000 0.965 12 M CA -0.354 54.988 55.300 0.071 0.000 0.930 12 M CB 1.623 34.237 32.600 0.022 0.000 1.560 12 M HN 0.826 nan 8.290 nan 0.000 0.438 13 S N 5.057 120.814 115.700 0.095 0.000 2.603 13 S HA 0.623 5.089 4.470 -0.007 0.000 0.268 13 S C -0.242 174.383 174.600 0.042 0.000 1.317 13 S CA -0.580 57.672 58.200 0.086 0.000 1.012 13 S CB 0.810 64.087 63.200 0.128 0.000 0.926 13 S HN 0.912 nan 8.310 nan 0.000 0.539 14 R N -0.615 119.906 120.500 0.036 0.000 2.924 14 R HA 0.335 4.671 4.340 -0.007 0.000 0.233 14 R C -3.464 172.846 176.300 0.016 0.000 1.685 14 R CA -1.420 54.687 56.100 0.012 0.000 1.462 14 R CB -0.298 30.006 30.300 0.006 0.000 1.542 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.030 nan 4.420 nan 0.000 0.261 15 P C 0.929 178.237 177.300 0.013 0.000 1.183 15 P CA 1.791 64.906 63.100 0.024 0.000 0.761 15 P CB 0.895 32.613 31.700 0.030 0.000 0.785 16 G N 3.282 112.090 108.800 0.014 0.000 2.175 16 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.244 16 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.244 16 G C 0.594 175.497 174.900 0.006 0.000 0.982 16 G CA -0.320 44.785 45.100 0.008 0.000 0.641 16 G HN 0.572 nan 8.290 nan 0.000 0.527 17 R N 0.051 120.556 120.500 0.007 0.000 2.698 17 R HA 0.498 4.834 4.340 -0.007 0.000 0.422 17 R C 0.988 177.293 176.300 0.009 0.000 1.073 17 R CA 0.343 56.446 56.100 0.005 0.000 1.054 17 R CB 0.701 31.000 30.300 -0.000 0.000 1.373 17 R HN 1.507 nan 8.270 nan 0.000 0.593 18 G N 1.109 109.918 108.800 0.014 0.000 2.698 18 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.225 18 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.225 18 G C -0.671 174.245 174.900 0.028 0.000 1.345 18 G CA -0.878 44.233 45.100 0.018 0.000 0.871 18 G HN 0.122 nan 8.290 nan 0.000 0.540 19 E N 0.667 120.887 120.200 0.034 0.000 2.371 19 E HA 0.424 4.770 4.350 -0.007 0.000 0.257 19 E C -1.986 174.650 176.600 0.060 0.000 1.134 19 E CA -1.305 55.123 56.400 0.046 0.000 0.919 19 E CB 0.231 29.960 29.700 0.048 0.000 1.025 19 E HN 0.255 nan 8.360 nan 0.000 0.438 20 P HA 0.043 nan 4.420 nan 0.000 0.268 20 P C -0.217 177.154 177.300 0.118 0.000 1.204 20 P CA 0.243 63.403 63.100 0.099 0.000 0.768 20 P CB 0.437 32.214 31.700 0.127 0.000 0.842 21 R N 3.571 124.131 120.500 0.099 0.000 2.390 21 R HA 0.360 4.695 4.340 -0.007 0.000 0.291 21 R C -1.181 175.215 176.300 0.160 0.000 1.070 21 R CA -0.362 55.797 56.100 0.099 0.000 1.014 21 R CB 0.077 30.396 30.300 0.032 0.000 1.007 21 R HN 0.352 nan 8.270 nan 0.000 0.466 22 F N 6.172 126.144 119.950 0.037 0.000 2.467 22 F HA 0.492 5.015 4.527 -0.006 0.000 0.336 22 F C -1.091 174.724 175.800 0.024 0.000 1.123 22 F CA -1.023 56.990 58.000 0.023 0.000 0.964 22 F CB 1.043 40.082 39.000 0.065 0.000 1.136 22 F HN 0.509 nan 8.300 nan 0.000 0.447 23 I N 5.547 125.684 120.570 -0.721 0.000 2.545 23 I HA 0.827 4.993 4.170 -0.007 0.000 0.292 23 I C -1.591 174.023 176.117 -0.838 0.000 1.040 23 I CA -0.535 60.422 61.300 -0.571 0.000 1.068 23 I CB 1.623 39.458 38.000 -0.275 0.000 1.251 23 I HN 0.778 nan 8.210 nan 0.000 0.424 24 A N 7.179 129.630 122.820 -0.616 0.000 2.371 24 A HA 0.801 5.117 4.320 -0.007 0.000 0.311 24 A C -1.195 176.282 177.584 -0.178 0.000 1.068 24 A CA -0.481 51.295 52.037 -0.434 0.000 0.744 24 A CB 1.644 20.126 19.000 -0.863 0.000 1.239 24 A HN 0.910 nan 8.150 nan 0.000 0.435 25 V N -0.480 119.483 119.914 0.083 0.000 2.876 25 V HA 0.999 5.115 4.120 -0.007 0.000 0.312 25 V C 0.084 176.273 176.094 0.159 0.000 1.085 25 V CA -0.149 62.202 62.300 0.087 0.000 0.945 25 V CB 1.544 33.455 31.823 0.146 0.000 1.017 25 V HN 1.496 nan 8.190 nan 0.000 0.428 26 G N 1.603 110.282 108.800 -0.201 0.000 2.495 26 G HA2 0.714 4.670 3.960 -0.007 0.000 0.318 26 G HA3 0.714 4.670 3.960 -0.007 0.000 0.318 26 G C -1.953 172.703 174.900 -0.407 0.000 1.257 26 G CA -0.688 44.034 45.100 -0.629 0.000 0.962 26 G HN 0.718 nan 8.290 nan 0.000 0.483 27 Y N 0.301 120.611 120.300 0.017 0.000 2.499 27 Y HA 0.514 5.060 4.550 -0.007 0.000 0.347 27 Y C -0.137 176.060 175.900 0.495 0.000 0.987 27 Y CA -0.886 57.443 58.100 0.382 0.000 1.044 27 Y CB 3.020 41.701 38.460 0.367 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.283 124.577 119.914 0.633 0.000 2.384 28 V HA 0.248 4.364 4.120 -0.007 0.000 0.287 28 V C -0.212 176.144 176.094 0.437 0.000 1.020 28 V CA -0.715 61.827 62.300 0.403 0.000 0.850 28 V CB 0.775 32.719 31.823 0.202 0.000 0.987 28 V HN 0.987 nan 8.190 nan 0.000 0.436 29 D N 3.360 123.978 120.400 0.363 0.000 3.608 29 D HA -0.240 4.396 4.640 -0.007 0.000 0.152 29 D C 0.482 177.011 176.300 0.381 0.000 0.971 29 D CA 1.725 55.911 54.000 0.309 0.000 1.072 29 D CB -0.282 40.712 40.800 0.322 0.000 0.507 29 D HN 0.698 nan 8.370 nan 0.000 0.520 30 D N 0.770 121.401 120.400 0.384 0.000 2.395 30 D HA 0.124 4.760 4.640 -0.007 0.000 0.226 30 D C -0.239 176.509 176.300 0.746 0.000 1.146 30 D CA 0.448 54.740 54.000 0.487 0.000 0.830 30 D CB 0.112 41.047 40.800 0.225 0.000 0.958 30 D HN 0.052 nan 8.370 nan 0.000 0.501 31 T N 1.038 116.003 114.554 0.685 0.000 2.788 31 T HA 0.148 4.493 4.350 -0.007 0.000 0.296 31 T C 0.070 174.889 174.700 0.199 0.000 1.009 31 T CA -0.531 61.853 62.100 0.473 0.000 0.949 31 T CB 2.269 71.431 68.868 0.492 0.000 0.946 31 T HN -0.016 nan 8.240 nan 0.000 0.453 32 Q N 2.615 122.248 119.800 -0.278 0.000 2.352 32 Q HA 0.271 4.607 4.340 -0.007 0.000 0.260 32 Q C -0.095 175.784 176.000 -0.202 0.000 0.976 32 Q CA -0.016 55.344 55.803 -0.739 0.000 0.881 32 Q CB 0.357 28.605 28.738 -0.816 0.000 1.235 32 Q HN 0.850 nan 8.270 nan 0.000 0.419 33 F N 2.065 121.825 119.950 -0.317 0.000 2.834 33 F HA 0.321 4.844 4.527 -0.007 0.000 0.332 33 F C -0.550 175.145 175.800 -0.175 0.000 1.056 33 F CA -0.461 57.331 58.000 -0.347 0.000 1.178 33 F CB 0.540 39.227 39.000 -0.520 0.000 1.037 33 F HN 0.194 nan 8.300 nan 0.000 0.580 34 V N 0.427 119.989 119.914 -0.588 0.000 3.147 34 V HA 0.806 4.922 4.120 -0.007 0.000 0.306 34 V C -0.959 175.039 176.094 -0.160 0.000 1.209 34 V CA -1.275 60.899 62.300 -0.210 0.000 1.023 34 V CB 1.895 33.680 31.823 -0.063 0.000 1.059 34 V HN 0.525 nan 8.190 nan 0.000 0.435 35 R N 1.734 122.218 120.500 -0.026 0.000 2.774 35 R HA 0.871 5.207 4.340 -0.007 0.000 0.272 35 R C -2.096 174.222 176.300 0.031 0.000 1.000 35 R CA -0.683 55.383 56.100 -0.057 0.000 0.906 35 R CB 2.357 32.603 30.300 -0.090 0.000 1.227 35 R HN 0.885 nan 8.270 nan 0.000 0.468 36 F N 1.328 121.132 119.950 -0.244 0.000 2.574 36 F HA 0.431 4.954 4.527 -0.007 0.000 0.313 36 F C -1.835 173.855 175.800 -0.183 0.000 1.130 36 F CA -0.576 57.316 58.000 -0.179 0.000 0.936 36 F CB 2.426 41.258 39.000 -0.280 0.000 1.219 36 F HN 0.714 nan 8.300 nan 0.000 0.445 37 D N 2.783 122.721 120.400 -0.770 0.000 2.686 37 D HA 0.187 4.823 4.640 -0.007 0.000 0.249 37 D C 0.459 176.397 176.300 -0.603 0.000 1.260 37 D CA 0.020 53.731 54.000 -0.481 0.000 0.910 37 D CB 2.111 42.737 40.800 -0.290 0.000 1.323 37 D HN 0.515 nan 8.370 nan 0.000 0.561 38 S N 2.407 117.947 115.700 -0.266 0.000 2.469 38 S HA -0.140 4.326 4.470 -0.007 0.000 0.238 38 S C 1.004 175.553 174.600 -0.086 0.000 0.998 38 S CA 0.764 58.917 58.200 -0.078 0.000 0.957 38 S CB 0.100 63.439 63.200 0.232 0.000 0.764 38 S HN 0.370 nan 8.310 nan 0.000 0.514 39 D N 1.966 122.304 120.400 -0.104 0.000 2.355 39 D HA 0.390 5.026 4.640 -0.007 0.000 0.218 39 D C 0.859 177.097 176.300 -0.102 0.000 1.004 39 D CA 0.490 54.443 54.000 -0.078 0.000 0.880 39 D CB 0.004 40.768 40.800 -0.061 0.000 0.911 39 D HN 0.610 nan 8.370 nan 0.000 0.528 40 A N 0.385 123.108 122.820 -0.161 0.000 2.466 40 A HA 0.413 4.729 4.320 -0.007 0.000 0.238 40 A C 1.699 179.220 177.584 -0.104 0.000 1.074 40 A CA 0.418 52.367 52.037 -0.146 0.000 0.774 40 A CB 0.487 19.367 19.000 -0.200 0.000 1.015 40 A HN 0.149 nan 8.150 nan 0.000 0.498 41 A N 1.452 124.225 122.820 -0.079 0.000 1.917 41 A HA 0.045 4.361 4.320 -0.007 0.000 0.219 41 A C 1.257 178.812 177.584 -0.048 0.000 1.182 41 A CA 2.070 54.074 52.037 -0.055 0.000 0.633 41 A CB -0.347 18.625 19.000 -0.046 0.000 0.819 41 A HN 0.875 nan 8.150 nan 0.000 0.448 42 S N 0.649 116.314 115.700 -0.058 0.000 2.653 42 S HA 0.478 4.944 4.470 -0.007 0.000 0.272 42 S C -2.937 171.624 174.600 -0.066 0.000 1.221 42 S CA -0.949 57.226 58.200 -0.041 0.000 1.149 42 S CB 1.342 64.527 63.200 -0.025 0.000 1.029 42 S HN 0.135 nan 8.310 nan 0.000 0.481 43 P HA 0.272 nan 4.420 nan 0.000 0.270 43 P C -0.356 176.951 177.300 0.011 0.000 1.242 43 P CA -0.133 62.848 63.100 -0.199 0.000 0.768 43 P CB 0.293 31.870 31.700 -0.205 0.000 0.820 44 R N 0.333 120.829 120.500 -0.007 0.000 2.710 44 R HA 0.574 4.909 4.340 -0.007 0.000 0.270 44 R C -1.196 175.312 176.300 0.347 0.000 1.021 44 R CA -0.867 55.388 56.100 0.258 0.000 0.889 44 R CB 0.201 30.583 30.300 0.138 0.000 1.243 44 R HN 0.079 nan 8.270 nan 0.000 0.464 45 T N 1.882 116.763 114.554 0.545 0.000 2.853 45 T HA 0.133 4.479 4.350 -0.007 0.000 0.298 45 T C -0.469 174.421 174.700 0.316 0.000 0.978 45 T CA 0.007 62.445 62.100 0.564 0.000 1.152 45 T CB 0.446 69.745 68.868 0.718 0.000 0.914 45 T HN 0.432 nan 8.240 nan 0.000 0.539 46 E N 3.808 124.110 120.200 0.169 0.000 2.238 46 E HA 0.354 4.700 4.350 -0.007 0.000 0.267 46 E C -2.500 174.070 176.600 -0.050 0.000 0.887 46 E CA -2.517 53.828 56.400 -0.091 0.000 0.769 46 E CB 1.734 31.370 29.700 -0.106 0.000 1.187 46 E HN 0.345 nan 8.360 nan 0.000 0.416 47 P HA 0.139 nan 4.420 nan 0.000 0.275 47 P C -0.250 176.997 177.300 -0.089 0.000 1.227 47 P CA -0.305 62.772 63.100 -0.038 0.000 0.781 47 P CB 0.924 32.542 31.700 -0.138 0.000 0.906 48 R N 0.650 121.089 120.500 -0.101 0.000 2.549 48 R HA 0.517 4.853 4.340 -0.007 0.000 0.361 48 R C -0.038 176.146 176.300 -0.193 0.000 0.969 48 R CA -0.235 55.778 56.100 -0.145 0.000 1.158 48 R CB 0.785 30.994 30.300 -0.153 0.000 1.456 48 R HN 0.550 nan 8.270 nan 0.000 0.540 49 A N 1.013 123.653 122.820 -0.298 0.000 2.486 49 A HA 0.609 4.925 4.320 -0.007 0.000 0.300 49 A C -2.297 174.991 177.584 -0.494 0.000 1.048 49 A CA -1.215 50.549 52.037 -0.455 0.000 0.696 49 A CB 1.975 20.509 19.000 -0.778 0.000 1.278 49 A HN -0.198 nan 8.150 nan 0.000 0.405 50 P HA -0.134 nan 4.420 nan 0.000 0.216 50 P C 1.367 178.624 177.300 -0.070 0.000 1.150 50 P CA 1.558 64.583 63.100 -0.126 0.000 0.837 50 P CB -0.090 31.603 31.700 -0.011 0.000 0.786 51 W N -1.230 120.095 121.300 0.041 0.000 2.699 51 W HA 0.098 4.753 4.660 -0.008 0.000 0.249 51 W C 1.121 177.672 176.519 0.053 0.000 1.280 51 W CA -0.107 57.259 57.345 0.035 0.000 1.345 51 W CB -1.216 28.248 29.460 0.006 0.000 1.128 51 W HN -0.087 nan 8.180 nan 0.000 0.642 52 I N 1.691 122.144 120.570 -0.195 0.000 3.226 52 I HA -0.054 4.112 4.170 -0.007 0.000 0.277 52 I C 2.179 178.429 176.117 0.221 0.000 1.243 52 I CA 0.990 62.283 61.300 -0.012 0.000 1.459 52 I CB -0.244 37.676 38.000 -0.133 0.000 1.093 52 I HN -0.131 nan 8.210 nan 0.000 0.453 53 E N 0.299 120.601 120.200 0.170 0.000 2.204 53 E HA -0.284 4.061 4.350 -0.007 0.000 0.195 53 E C 1.892 178.648 176.600 0.261 0.000 0.990 53 E CA 1.230 57.767 56.400 0.229 0.000 0.821 53 E CB -0.165 29.581 29.700 0.077 0.000 0.750 53 E HN 0.696 nan 8.360 nan 0.000 0.477 54 Q N 1.079 120.998 119.800 0.199 0.000 2.364 54 Q HA -0.072 4.264 4.340 -0.007 0.000 0.207 54 Q C 0.166 176.270 176.000 0.173 0.000 0.970 54 Q CA 0.622 56.526 55.803 0.168 0.000 0.888 54 Q CB -0.098 28.721 28.738 0.135 0.000 0.951 54 Q HN 0.078 nan 8.270 nan 0.000 0.469 55 E N 1.811 122.100 120.200 0.149 0.000 2.413 55 E HA 0.155 4.500 4.350 -0.007 0.000 0.263 55 E C 0.236 176.978 176.600 0.237 0.000 1.015 55 E CA 0.637 57.040 56.400 0.006 0.000 0.916 55 E CB 0.623 29.936 29.700 -0.646 0.000 0.947 55 E HN 0.364 nan 8.360 nan 0.000 0.440 56 G N 2.467 111.387 108.800 0.200 0.000 2.547 56 G HA2 0.219 4.175 3.960 -0.007 0.000 0.291 56 G HA3 0.219 4.175 3.960 -0.007 0.000 0.291 56 G C -1.467 173.657 174.900 0.372 0.000 1.211 56 G CA -1.020 44.245 45.100 0.277 0.000 0.950 56 G HN 0.278 nan 8.290 nan 0.000 0.504 57 P HA -0.150 nan 4.420 nan 0.000 0.217 57 P C 1.207 178.676 177.300 0.281 0.000 1.148 57 P CA 1.324 64.635 63.100 0.352 0.000 0.828 57 P CB 0.244 32.075 31.700 0.218 0.000 0.783 58 E N -1.488 118.834 120.200 0.203 0.000 2.150 58 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 58 E C 2.132 178.798 176.600 0.110 0.000 0.985 58 E CA 0.760 57.245 56.400 0.142 0.000 0.814 58 E CB -0.577 29.197 29.700 0.123 0.000 0.752 58 E HN 0.341 nan 8.360 nan 0.000 0.466 59 Y N 0.293 120.571 120.300 -0.036 0.000 2.114 59 Y HA -0.260 4.286 4.550 -0.007 0.000 0.284 59 Y C 1.805 177.540 175.900 -0.274 0.000 1.143 59 Y CA 1.786 59.750 58.100 -0.227 0.000 1.135 59 Y CB -0.464 37.771 38.460 -0.375 0.000 0.980 59 Y HN 0.017 nan 8.280 nan 0.000 0.499 60 W N 0.621 122.066 121.300 0.240 0.000 2.358 60 W HA -0.168 4.487 4.660 -0.008 0.000 0.303 60 W C 2.297 178.833 176.519 0.028 0.000 1.208 60 W CA 1.386 58.813 57.345 0.137 0.000 1.274 60 W CB -0.698 28.879 29.460 0.194 0.000 1.138 60 W HN 0.177 nan 8.180 nan 0.000 0.515 61 D N 0.236 120.760 120.400 0.207 0.000 2.097 61 D HA -0.225 4.411 4.640 -0.007 0.000 0.195 61 D C 2.191 178.477 176.300 -0.024 0.000 0.989 61 D CA 1.525 55.585 54.000 0.099 0.000 0.827 61 D CB -0.052 40.801 40.800 0.088 0.000 0.966 61 D HN -0.208 nan 8.370 nan 0.000 0.456 62 R N 0.762 121.198 120.500 -0.106 0.000 2.073 62 R HA -0.030 4.306 4.340 -0.007 0.000 0.234 62 R C 1.944 178.037 176.300 -0.345 0.000 1.134 62 R CA 1.589 57.562 56.100 -0.212 0.000 0.952 62 R CB -0.841 29.316 30.300 -0.239 0.000 0.850 62 R HN 0.269 nan 8.270 nan 0.000 0.433 63 N N -0.838 117.606 118.700 -0.427 0.000 2.084 63 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 63 N C 1.411 176.664 175.510 -0.429 0.000 1.030 63 N CA 2.113 54.837 53.050 -0.543 0.000 0.849 63 N CB -0.176 38.096 38.487 -0.359 0.000 1.012 63 N HN 0.312 nan 8.380 nan 0.000 0.423 64 T N 1.353 115.853 114.554 -0.090 0.000 2.777 64 T HA -0.163 4.183 4.350 -0.007 0.000 0.266 64 T C 1.931 176.554 174.700 -0.127 0.000 1.040 64 T CA 0.975 63.095 62.100 0.032 0.000 1.141 64 T CB -0.195 68.796 68.868 0.205 0.000 0.868 64 T HN 0.338 nan 8.240 nan 0.000 0.444 65 Q N 0.429 120.145 119.800 -0.141 0.000 2.045 65 Q HA -0.151 4.185 4.340 -0.007 0.000 0.206 65 Q C 2.291 178.136 176.000 -0.257 0.000 0.991 65 Q CA 1.708 57.416 55.803 -0.157 0.000 0.851 65 Q CB -0.361 28.296 28.738 -0.135 0.000 0.911 65 Q HN 0.524 nan 8.270 nan 0.000 0.418 66 I N -0.020 120.316 120.570 -0.390 0.000 2.127 66 I HA -0.282 3.883 4.170 -0.007 0.000 0.241 66 I C 1.958 177.780 176.117 -0.492 0.000 1.075 66 I CA 1.165 62.177 61.300 -0.480 0.000 1.334 66 I CB -0.285 37.318 38.000 -0.662 0.000 1.040 66 I HN 0.213 nan 8.210 nan 0.000 0.405 67 F N 1.048 120.706 119.950 -0.487 0.000 2.234 67 F HA -0.125 4.399 4.527 -0.006 0.000 0.299 67 F C 2.399 177.687 175.800 -0.854 0.000 1.087 67 F CA 1.068 58.597 58.000 -0.785 0.000 1.340 67 F CB -0.862 37.401 39.000 -1.228 0.000 1.031 67 F HN -0.068 nan 8.300 nan 0.000 0.500 68 K N -0.366 119.770 120.400 -0.439 0.000 2.057 68 K HA -0.115 4.200 4.320 -0.007 0.000 0.206 68 K C 2.013 178.504 176.600 -0.183 0.000 1.050 68 K CA 1.841 58.023 56.287 -0.175 0.000 0.935 68 K CB -0.510 31.972 32.500 -0.030 0.000 0.715 68 K HN 0.167 nan 8.250 nan 0.000 0.439 69 T N 1.460 115.885 114.554 -0.215 0.000 2.746 69 T HA -0.088 4.258 4.350 -0.007 0.000 0.267 69 T C 1.513 176.067 174.700 -0.244 0.000 1.039 69 T CA 1.207 63.192 62.100 -0.192 0.000 1.142 69 T CB -0.239 68.522 68.868 -0.178 0.000 0.866 69 T HN 0.195 nan 8.240 nan 0.000 0.444 70 N N 0.997 119.486 118.700 -0.351 0.000 2.149 70 N HA -0.081 4.655 4.740 -0.007 0.000 0.188 70 N C 2.059 177.191 175.510 -0.630 0.000 1.019 70 N CA 1.312 54.085 53.050 -0.460 0.000 0.857 70 N CB -0.854 37.245 38.487 -0.647 0.000 0.997 70 N HN 0.367 nan 8.380 nan 0.000 0.426 71 T N 1.978 116.103 114.554 -0.715 0.000 2.635 71 T HA -0.154 4.192 4.350 -0.007 0.000 0.267 71 T C 1.813 176.451 174.700 -0.102 0.000 1.040 71 T CA 1.244 63.139 62.100 -0.342 0.000 1.156 71 T CB -0.151 68.718 68.868 0.001 0.000 0.863 71 T HN 0.255 nan 8.240 nan 0.000 0.430 72 Q N 0.585 120.325 119.800 -0.100 0.000 2.079 72 Q HA -0.030 4.306 4.340 -0.007 0.000 0.200 72 Q C 2.678 178.640 176.000 -0.064 0.000 0.974 72 Q CA 1.395 57.166 55.803 -0.054 0.000 0.840 72 Q CB -1.208 27.496 28.738 -0.056 0.000 0.898 72 Q HN 0.497 nan 8.270 nan 0.000 0.430 73 T N 0.652 115.135 114.554 -0.120 0.000 2.708 73 T HA -0.144 4.202 4.350 -0.007 0.000 0.266 73 T C 1.703 176.294 174.700 -0.181 0.000 1.037 73 T CA 1.256 63.255 62.100 -0.168 0.000 1.146 73 T CB -0.433 68.288 68.868 -0.245 0.000 0.865 73 T HN 0.283 nan 8.240 nan 0.000 0.435 74 Y N 1.330 121.592 120.300 -0.063 0.000 2.333 74 Y HA -0.049 4.498 4.550 -0.007 0.000 0.290 74 Y C 2.654 178.580 175.900 0.042 0.000 1.144 74 Y CA 0.868 58.988 58.100 0.034 0.000 1.228 74 Y CB -0.144 38.386 38.460 0.116 0.000 0.985 74 Y HN 0.081 nan 8.280 nan 0.000 0.542 75 R N -0.011 120.569 120.500 0.134 0.000 2.075 75 R HA -0.141 4.194 4.340 -0.007 0.000 0.232 75 R C 2.026 178.345 176.300 0.032 0.000 1.126 75 R CA 1.468 57.622 56.100 0.091 0.000 0.963 75 R CB -0.236 30.104 30.300 0.067 0.000 0.858 75 R HN 0.449 nan 8.270 nan 0.000 0.435 76 E N 0.237 120.431 120.200 -0.010 0.000 2.072 76 E HA -0.125 4.220 4.350 -0.007 0.000 0.191 76 E C 2.082 178.636 176.600 -0.077 0.000 0.985 76 E CA 1.244 57.617 56.400 -0.046 0.000 0.801 76 E CB 0.024 29.689 29.700 -0.059 0.000 0.750 76 E HN 0.198 nan 8.360 nan 0.000 0.452 77 S N 1.211 116.864 115.700 -0.078 0.000 2.370 77 S HA -0.137 4.329 4.470 -0.007 0.000 0.226 77 S C 2.091 176.623 174.600 -0.112 0.000 1.033 77 S CA 0.805 58.941 58.200 -0.108 0.000 1.011 77 S CB -0.234 62.907 63.200 -0.097 0.000 0.852 77 S HN 0.175 nan 8.310 nan 0.000 0.457 78 L N 0.972 122.198 121.223 0.006 0.000 2.042 78 L HA -0.152 4.183 4.340 -0.007 0.000 0.210 78 L C 2.719 179.553 176.870 -0.060 0.000 1.076 78 L CA 1.362 56.220 54.840 0.031 0.000 0.749 78 L CB -0.393 41.744 42.059 0.131 0.000 0.893 78 L HN 0.240 nan 8.230 nan 0.000 0.432 79 R N -0.490 119.968 120.500 -0.070 0.000 2.096 79 R HA -0.126 4.210 4.340 -0.007 0.000 0.235 79 R C 2.060 178.230 176.300 -0.217 0.000 1.127 79 R CA 1.309 57.350 56.100 -0.098 0.000 0.968 79 R CB -0.407 29.853 30.300 -0.066 0.000 0.861 79 R HN 0.415 nan 8.270 nan 0.000 0.440 80 N N 0.689 119.197 118.700 -0.319 0.000 2.142 80 N HA -0.113 4.622 4.740 -0.007 0.000 0.186 80 N C 1.671 176.548 175.510 -1.056 0.000 1.023 80 N CA 1.072 53.758 53.050 -0.606 0.000 0.852 80 N CB -0.175 37.987 38.487 -0.542 0.000 0.998 80 N HN 0.053 nan 8.380 nan 0.000 0.424 81 L N 1.067 121.808 121.223 -0.802 0.000 2.156 81 L HA 0.041 4.376 4.340 -0.007 0.000 0.208 81 L C 2.383 179.017 176.870 -0.393 0.000 1.095 81 L CA 0.988 55.374 54.840 -0.756 0.000 0.770 81 L CB -0.445 41.072 42.059 -0.903 0.000 0.914 81 L HN 0.110 nan 8.230 nan 0.000 0.439 82 R N -0.445 119.892 120.500 -0.271 0.000 2.096 82 R HA -0.184 4.152 4.340 -0.007 0.000 0.240 82 R C 2.180 178.435 176.300 -0.075 0.000 1.139 82 R CA 1.591 57.617 56.100 -0.123 0.000 0.952 82 R CB -0.659 29.592 30.300 -0.081 0.000 0.854 82 R HN 0.468 nan 8.270 nan 0.000 0.436 83 G N -0.545 108.162 108.800 -0.157 0.000 2.422 83 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.218 83 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.218 83 G C 0.918 175.819 174.900 0.003 0.000 1.146 83 G CA 0.538 45.588 45.100 -0.084 0.000 0.769 83 G HN 0.318 nan 8.290 nan 0.000 0.547 84 Y N -0.519 119.688 120.300 -0.156 0.000 2.352 84 Y HA 0.062 4.608 4.550 -0.008 0.000 0.292 84 Y C 1.641 177.320 175.900 -0.368 0.000 1.136 84 Y CA -0.302 57.621 58.100 -0.295 0.000 1.227 84 Y CB -0.580 37.613 38.460 -0.446 0.000 0.991 84 Y HN 0.313 nan 8.280 nan 0.000 0.545 85 Y N -0.116 120.237 120.300 0.088 0.000 2.524 85 Y HA 0.156 4.704 4.550 -0.004 0.000 0.266 85 Y C 0.274 176.205 175.900 0.053 0.000 1.180 85 Y CA -0.847 57.299 58.100 0.077 0.000 1.244 85 Y CB -0.955 37.566 38.460 0.102 0.000 1.125 85 Y HN 0.136 nan 8.280 nan 0.000 0.524 86 N N 0.306 119.086 118.700 0.133 0.000 2.710 86 N HA -0.258 4.478 4.740 -0.007 0.000 0.249 86 N C -0.583 174.986 175.510 0.098 0.000 1.059 86 N CA 0.483 53.588 53.050 0.092 0.000 0.720 86 N CB -1.076 37.457 38.487 0.077 0.000 0.983 86 N HN 0.508 nan 8.380 nan 0.000 0.544 87 Q N 0.149 120.009 119.800 0.101 0.000 2.260 87 Q HA 0.396 4.732 4.340 -0.007 0.000 0.242 87 Q C 0.441 176.491 176.000 0.084 0.000 0.932 87 Q CA -0.475 55.386 55.803 0.097 0.000 0.891 87 Q CB 1.233 30.004 28.738 0.055 0.000 1.222 87 Q HN 0.319 nan 8.270 nan 0.000 0.453 88 S N 0.869 116.630 115.700 0.102 0.000 2.584 88 S HA -0.041 4.424 4.470 -0.007 0.000 0.270 88 S C 0.608 175.267 174.600 0.098 0.000 1.346 88 S CA -0.093 58.158 58.200 0.085 0.000 1.018 88 S CB 0.638 63.885 63.200 0.078 0.000 0.899 88 S HN 0.670 nan 8.310 nan 0.000 0.542 89 E N 1.580 121.823 120.200 0.071 0.000 2.511 89 E HA 0.058 4.404 4.350 -0.007 0.000 0.196 89 E C 1.733 178.376 176.600 0.072 0.000 1.066 89 E CA 0.580 57.022 56.400 0.070 0.000 0.871 89 E CB -0.137 29.590 29.700 0.044 0.000 0.863 89 E HN 0.708 nan 8.360 nan 0.000 0.520 90 A N 0.892 123.753 122.820 0.069 0.000 2.072 90 A HA 0.143 4.459 4.320 -0.007 0.000 0.216 90 A C 1.391 178.994 177.584 0.032 0.000 1.156 90 A CA 0.671 52.735 52.037 0.044 0.000 0.701 90 A CB -0.014 19.005 19.000 0.031 0.000 0.816 90 A HN 0.225 nan 8.150 nan 0.000 0.458 91 G N -0.450 108.386 108.800 0.059 0.000 2.476 91 G HA2 0.461 4.417 3.960 -0.007 0.000 0.286 91 G HA3 0.461 4.417 3.960 -0.007 0.000 0.286 91 G C -0.359 174.450 174.900 -0.153 0.000 1.177 91 G CA -0.126 44.936 45.100 -0.064 0.000 0.870 91 G HN 0.178 nan 8.290 nan 0.000 0.528 92 S N 0.671 116.189 115.700 -0.302 0.000 2.508 92 S HA 0.492 4.958 4.470 -0.007 0.000 0.284 92 S C -0.485 173.794 174.600 -0.536 0.000 1.192 92 S CA -0.549 57.500 58.200 -0.253 0.000 1.070 92 S CB 0.757 63.870 63.200 -0.145 0.000 1.004 92 S HN 0.588 nan 8.310 nan 0.000 0.493 93 H N 1.075 120.125 119.070 -0.035 0.000 2.865 93 H HA 0.566 5.118 4.556 -0.005 0.000 0.372 93 H C -0.814 174.478 175.328 -0.060 0.000 1.173 93 H CA -0.703 55.278 56.048 -0.111 0.000 1.147 93 H CB 1.565 31.283 29.762 -0.073 0.000 1.805 93 H HN 0.407 nan 8.280 nan 0.000 0.553 94 I N 2.508 123.066 120.570 -0.020 0.000 2.498 94 I HA 0.285 4.451 4.170 -0.007 0.000 0.290 94 I C -0.360 175.832 176.117 0.125 0.000 1.032 94 I CA -0.532 60.791 61.300 0.039 0.000 1.073 94 I CB 2.163 40.152 38.000 -0.018 0.000 1.251 94 I HN 0.226 nan 8.210 nan 0.000 0.426 95 I N 5.717 126.417 120.570 0.216 0.000 2.377 95 I HA 0.361 4.527 4.170 -0.007 0.000 0.293 95 I C -0.390 175.842 176.117 0.192 0.000 0.987 95 I CA -0.375 61.087 61.300 0.269 0.000 1.185 95 I CB 1.609 39.825 38.000 0.359 0.000 1.341 95 I HN 0.519 nan 8.210 nan 0.000 0.455 96 Q N 5.453 125.376 119.800 0.206 0.000 2.377 96 Q HA 0.656 4.992 4.340 -0.007 0.000 0.271 96 Q C -0.883 175.276 176.000 0.264 0.000 1.077 96 Q CA -0.949 54.970 55.803 0.193 0.000 0.820 96 Q CB 3.229 32.062 28.738 0.159 0.000 1.347 96 Q HN 0.458 nan 8.270 nan 0.000 0.444 97 R N 2.370 123.030 120.500 0.266 0.000 2.621 97 R HA 0.596 4.931 4.340 -0.007 0.000 0.284 97 R C -1.601 174.811 176.300 0.187 0.000 0.998 97 R CA -0.462 55.809 56.100 0.286 0.000 0.895 97 R CB 1.353 31.869 30.300 0.360 0.000 1.195 97 R HN 0.757 nan 8.270 nan 0.000 0.450 98 M N 3.332 123.039 119.600 0.179 0.000 2.263 98 M HA 0.472 4.947 4.480 -0.007 0.000 0.295 98 M C -1.762 174.580 176.300 0.071 0.000 1.028 98 M CA -0.927 54.365 55.300 -0.014 0.000 0.921 98 M CB 1.920 34.556 32.600 0.061 0.000 1.601 98 M HN 0.627 nan 8.290 nan 0.000 0.440 99 Y N 0.365 120.596 120.300 -0.115 0.000 2.615 99 Y HA 1.009 5.555 4.550 -0.007 0.000 0.341 99 Y C -0.420 175.542 175.900 0.103 0.000 1.089 99 Y CA -0.297 57.834 58.100 0.051 0.000 1.049 99 Y CB 1.594 40.097 38.460 0.073 0.000 1.296 99 Y HN 1.171 nan 8.280 nan 0.000 0.470 100 G N -0.529 108.489 108.800 0.363 0.000 2.345 100 G HA2 0.410 4.366 3.960 -0.007 0.000 0.285 100 G HA3 0.410 4.366 3.960 -0.007 0.000 0.285 100 G C -1.707 173.385 174.900 0.320 0.000 1.297 100 G CA -0.502 44.782 45.100 0.308 0.000 0.875 100 G HN 1.550 nan 8.290 nan 0.000 0.506 101 c N -0.683 118.064 118.600 0.244 0.000 2.634 101 c HA 0.876 5.442 4.570 -0.007 0.000 0.313 101 c C -1.212 172.990 174.090 0.186 0.000 1.198 101 c CA -1.312 55.134 56.329 0.195 0.000 1.605 101 c CB 1.604 44.180 42.510 0.110 0.000 2.196 101 c HN 0.671 nan 8.230 nan 0.000 0.486 102 D N 2.138 122.641 120.400 0.171 0.000 2.308 102 D HA 0.598 5.234 4.640 -0.007 0.000 0.242 102 D C -0.437 175.917 176.300 0.090 0.000 1.059 102 D CA -0.013 54.072 54.000 0.141 0.000 0.830 102 D CB 1.740 42.639 40.800 0.167 0.000 1.161 102 D HN 0.575 nan 8.370 nan 0.000 0.494 103 L N 1.355 122.630 121.223 0.088 0.000 2.322 103 L HA 0.546 4.881 4.340 -0.007 0.000 0.279 103 L C 1.339 178.234 176.870 0.043 0.000 1.036 103 L CA -0.890 53.989 54.840 0.065 0.000 0.807 103 L CB 1.612 43.723 42.059 0.086 0.000 1.226 103 L HN 0.328 nan 8.230 nan 0.000 0.433 104 G N 1.651 110.466 108.800 0.024 0.000 2.653 104 G HA2 0.226 4.182 3.960 -0.007 0.000 0.265 104 G HA3 0.226 4.182 3.960 -0.007 0.000 0.265 104 G C -1.588 173.316 174.900 0.007 0.000 1.237 104 G CA -0.790 44.313 45.100 0.005 0.000 0.946 104 G HN 0.513 nan 8.290 nan 0.000 0.522 105 P HA -0.076 nan 4.420 nan 0.000 0.222 105 P C 0.734 178.044 177.300 0.016 0.000 1.147 105 P CA 1.315 64.412 63.100 -0.004 0.000 0.790 105 P CB 0.112 31.801 31.700 -0.019 0.000 0.780 106 D N -1.255 119.151 120.400 0.010 0.000 2.349 106 D HA 0.070 4.706 4.640 -0.007 0.000 0.224 106 D C 1.481 177.787 176.300 0.010 0.000 1.029 106 D CA 0.490 54.495 54.000 0.007 0.000 0.879 106 D CB -1.028 39.772 40.800 -0.001 0.000 0.906 106 D HN 0.235 nan 8.370 nan 0.000 0.528 107 G N 0.242 109.056 108.800 0.024 0.000 2.184 107 G HA2 -0.358 3.597 3.960 -0.007 0.000 0.264 107 G HA3 -0.358 3.597 3.960 -0.007 0.000 0.264 107 G C 0.324 175.228 174.900 0.007 0.000 0.975 107 G CA 0.061 45.173 45.100 0.020 0.000 0.642 107 G HN 0.428 nan 8.290 nan 0.000 0.536 108 R N -0.577 119.925 120.500 0.004 0.000 2.490 108 R HA 0.606 4.942 4.340 -0.007 0.000 0.278 108 R C 0.620 176.922 176.300 0.004 0.000 1.069 108 R CA -0.797 55.301 56.100 -0.002 0.000 1.080 108 R CB 0.534 30.830 30.300 -0.006 0.000 1.030 108 R HN 0.316 nan 8.270 nan 0.000 0.491 109 L N 3.382 124.604 121.223 -0.002 0.000 2.562 109 L HA -0.002 4.334 4.340 -0.007 0.000 0.271 109 L C 0.243 177.113 176.870 0.000 0.000 1.167 109 L CA 0.819 55.660 54.840 0.002 0.000 0.917 109 L CB 0.093 42.147 42.059 -0.009 0.000 1.187 109 L HN 0.740 nan 8.230 nan 0.000 0.482 110 L N 4.962 126.191 121.223 0.011 0.000 2.130 110 L HA 0.192 4.528 4.340 -0.007 0.000 0.200 110 L C 0.842 177.704 176.870 -0.013 0.000 1.075 110 L CA 0.663 55.506 54.840 0.005 0.000 0.768 110 L CB -0.026 42.046 42.059 0.021 0.000 0.933 110 L HN 0.853 nan 8.230 nan 0.000 0.451 111 R N -1.802 118.688 120.500 -0.017 0.000 2.728 111 R HA 0.514 4.850 4.340 -0.007 0.000 0.274 111 R C -1.003 175.230 176.300 -0.111 0.000 1.032 111 R CA -0.543 55.504 56.100 -0.088 0.000 0.866 111 R CB 0.605 30.819 30.300 -0.144 0.000 1.263 111 R HN -0.094 nan 8.270 nan 0.000 0.475 112 G N 0.331 109.024 108.800 -0.178 0.000 2.489 112 G HA2 0.650 4.605 3.960 -0.007 0.000 0.327 112 G HA3 0.650 4.605 3.960 -0.007 0.000 0.327 112 G C -1.219 173.495 174.900 -0.308 0.000 1.189 112 G CA -0.558 44.477 45.100 -0.108 0.000 0.962 112 G HN 0.544 nan 8.290 nan 0.000 0.486 113 H N -0.039 119.105 119.070 0.122 0.000 2.806 113 H HA 0.440 4.992 4.556 -0.007 0.000 0.367 113 H C -1.668 173.780 175.328 0.200 0.000 1.136 113 H CA -0.518 55.610 56.048 0.134 0.000 1.178 113 H CB 3.026 32.859 29.762 0.119 0.000 1.718 113 H HN 0.530 nan 8.280 nan 0.000 0.540 114 D N 2.365 122.954 120.400 0.315 0.000 2.452 114 D HA 0.160 4.796 4.640 -0.007 0.000 0.226 114 D C -1.083 175.445 176.300 0.381 0.000 1.366 114 D CA -0.321 53.887 54.000 0.346 0.000 0.986 114 D CB 1.215 42.182 40.800 0.279 0.000 1.420 114 D HN 0.487 nan 8.370 nan 0.000 0.583 115 Q N 1.219 121.236 119.800 0.361 0.000 2.375 115 Q HA 0.740 5.075 4.340 -0.007 0.000 0.271 115 Q C -0.938 175.283 176.000 0.368 0.000 1.074 115 Q CA -0.949 55.067 55.803 0.355 0.000 0.808 115 Q CB 2.471 31.377 28.738 0.280 0.000 1.327 115 Q HN 0.239 nan 8.270 nan 0.000 0.441 116 S N 0.488 116.429 115.700 0.401 0.000 2.568 116 S HA 0.905 5.371 4.470 -0.007 0.000 0.293 116 S C -1.307 173.518 174.600 0.374 0.000 1.089 116 S CA -0.738 57.703 58.200 0.402 0.000 0.945 116 S CB 1.852 65.342 63.200 0.483 0.000 1.077 116 S HN 0.676 nan 8.310 nan 0.000 0.485 117 A N 1.444 124.460 122.820 0.327 0.000 2.498 117 A HA 0.784 5.100 4.320 -0.007 0.000 0.298 117 A C -2.098 175.658 177.584 0.286 0.000 1.075 117 A CA -0.523 51.694 52.037 0.301 0.000 0.714 117 A CB 1.220 20.351 19.000 0.218 0.000 1.299 117 A HN 0.745 nan 8.150 nan 0.000 0.407 118 Y N 1.086 121.449 120.300 0.105 0.000 2.391 118 Y HA 0.434 4.982 4.550 -0.003 0.000 0.341 118 Y C -0.180 175.732 175.900 0.019 0.000 0.965 118 Y CA -0.902 57.202 58.100 0.006 0.000 1.067 118 Y CB 1.295 39.699 38.460 -0.093 0.000 1.199 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.448 124.596 120.400 -0.421 0.000 2.733 119 D HA -0.204 4.432 4.640 -0.007 0.000 0.232 119 D C 1.212 177.442 176.300 -0.118 0.000 1.161 119 D CA 2.032 55.839 54.000 -0.321 0.000 0.653 119 D CB -1.105 39.417 40.800 -0.464 0.000 1.052 119 D HN 1.249 nan 8.370 nan 0.000 0.424 120 G N -0.929 107.853 108.800 -0.030 0.000 2.179 120 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.260 120 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.260 120 G C 0.279 175.207 174.900 0.048 0.000 0.977 120 G CA 0.614 45.720 45.100 0.011 0.000 0.641 120 G HN 0.484 nan 8.290 nan 0.000 0.533 121 K N 0.853 121.299 120.400 0.077 0.000 2.182 121 K HA 0.418 4.734 4.320 -0.007 0.000 0.262 121 K C -0.672 176.043 176.600 0.192 0.000 0.957 121 K CA -1.028 55.329 56.287 0.117 0.000 0.842 121 K CB 1.033 33.599 32.500 0.109 0.000 1.099 121 K HN 0.059 nan 8.250 nan 0.000 0.438 122 D N 1.783 122.288 120.400 0.175 0.000 2.658 122 D HA -0.141 4.495 4.640 -0.007 0.000 0.230 122 D C -0.002 176.463 176.300 0.276 0.000 1.118 122 D CA 0.887 55.012 54.000 0.208 0.000 0.848 122 D CB 0.284 41.176 40.800 0.154 0.000 1.160 122 D HN 0.495 nan 8.370 nan 0.000 0.497 123 Y N 2.867 123.268 120.300 0.169 0.000 2.697 123 Y HA 0.391 4.936 4.550 -0.008 0.000 0.268 123 Y C 0.074 176.038 175.900 0.107 0.000 1.092 123 Y CA -0.069 58.126 58.100 0.158 0.000 1.304 123 Y CB 0.716 39.291 38.460 0.191 0.000 1.446 123 Y HN 0.419 nan 8.280 nan 0.000 0.491 124 I N 1.019 121.723 120.570 0.224 0.000 2.692 124 I HA 0.661 4.827 4.170 -0.007 0.000 0.293 124 I C -1.835 174.494 176.117 0.355 0.000 1.200 124 I CA -0.949 60.434 61.300 0.138 0.000 1.036 124 I CB 1.968 39.916 38.000 -0.086 0.000 1.258 124 I HN 0.160 nan 8.210 nan 0.000 0.421 125 A N 6.563 129.624 122.820 0.402 0.000 2.393 125 A HA 0.662 4.977 4.320 -0.007 0.000 0.306 125 A C -1.530 176.354 177.584 0.499 0.000 1.050 125 A CA -0.557 51.743 52.037 0.438 0.000 0.724 125 A CB 1.618 20.787 19.000 0.282 0.000 1.248 125 A HN 0.652 nan 8.150 nan 0.000 0.424 126 L N 2.297 123.750 121.223 0.384 0.000 2.462 126 L HA 0.170 4.506 4.340 -0.007 0.000 0.272 126 L C 0.409 177.239 176.870 -0.068 0.000 1.166 126 L CA 0.492 55.260 54.840 -0.119 0.000 0.880 126 L CB -0.362 41.544 42.059 -0.254 0.000 1.142 126 L HN 0.789 nan 8.230 nan 0.000 0.473 127 N N 3.191 121.806 118.700 -0.142 0.000 2.371 127 N HA -0.030 4.706 4.740 -0.007 0.000 0.243 127 N C 0.706 176.153 175.510 -0.106 0.000 1.287 127 N CA 0.035 53.038 53.050 -0.078 0.000 0.911 127 N CB 0.430 38.871 38.487 -0.076 0.000 1.142 127 N HN 0.737 nan 8.380 nan 0.000 0.451 128 E N 0.571 120.726 120.200 -0.076 0.000 2.267 128 E HA -0.245 4.101 4.350 -0.007 0.000 0.197 128 E C 0.616 177.157 176.600 -0.098 0.000 0.998 128 E CA 1.232 57.574 56.400 -0.096 0.000 0.830 128 E CB 0.044 29.701 29.700 -0.071 0.000 0.751 128 E HN 0.623 nan 8.360 nan 0.000 0.491 129 D N 0.221 120.565 120.400 -0.093 0.000 2.378 129 D HA -0.192 4.444 4.640 -0.007 0.000 0.222 129 D C 1.007 177.238 176.300 -0.115 0.000 0.980 129 D CA 0.444 54.389 54.000 -0.091 0.000 0.907 129 D CB -0.434 40.319 40.800 -0.078 0.000 0.899 129 D HN 0.366 nan 8.370 nan 0.000 0.527 130 L N -0.796 120.334 121.223 -0.155 0.000 3.843 130 L HA -0.251 4.085 4.340 -0.007 0.000 0.411 130 L C 0.402 177.142 176.870 -0.217 0.000 1.205 130 L CA 0.598 55.327 54.840 -0.185 0.000 0.945 130 L CB -2.463 39.528 42.059 -0.113 0.000 1.929 130 L HN 0.104 nan 8.230 nan 0.000 0.934 131 S N -2.540 113.009 115.700 -0.252 0.000 2.648 131 S HA 0.169 4.635 4.470 -0.007 0.000 0.270 131 S C 0.423 174.860 174.600 -0.271 0.000 1.082 131 S CA 0.355 58.429 58.200 -0.210 0.000 1.116 131 S CB 1.181 64.312 63.200 -0.114 0.000 1.040 131 S HN 0.625 nan 8.310 nan 0.000 0.572 132 S N -0.099 115.390 115.700 -0.352 0.000 2.627 132 S HA 0.807 5.272 4.470 -0.007 0.000 0.283 132 S C -1.853 172.507 174.600 -0.400 0.000 1.127 132 S CA -0.889 57.147 58.200 -0.274 0.000 0.863 132 S CB 1.238 64.389 63.200 -0.081 0.000 1.121 132 S HN 0.359 nan 8.310 nan 0.000 0.479 133 W N 0.205 121.542 121.300 0.061 0.000 2.706 133 W HA 0.611 5.267 4.660 -0.008 0.000 0.346 133 W C -0.509 176.033 176.519 0.038 0.000 1.071 133 W CA -0.592 56.798 57.345 0.075 0.000 1.206 133 W CB 2.193 31.711 29.460 0.096 0.000 1.413 133 W HN 0.588 nan 8.180 nan 0.000 0.542 134 T N 2.426 117.166 114.554 0.309 0.000 2.772 134 T HA 0.624 4.970 4.350 -0.007 0.000 0.288 134 T C -0.349 174.425 174.700 0.123 0.000 0.994 134 T CA -0.449 61.752 62.100 0.169 0.000 0.951 134 T CB 0.692 69.634 68.868 0.123 0.000 0.933 134 T HN 0.478 nan 8.240 nan 0.000 0.447 135 A N 2.139 124.975 122.820 0.027 0.000 2.305 135 A HA 0.778 5.094 4.320 -0.007 0.000 0.322 135 A C 1.314 178.842 177.584 -0.094 0.000 1.187 135 A CA -0.578 51.392 52.037 -0.110 0.000 0.825 135 A CB 0.635 19.515 19.000 -0.201 0.000 1.164 135 A HN 0.929 nan 8.150 nan 0.000 0.498 136 A N 1.956 124.703 122.820 -0.122 0.000 1.968 136 A HA 0.300 4.616 4.320 -0.007 0.000 0.217 136 A C 0.673 178.238 177.584 -0.031 0.000 1.169 136 A CA 1.856 53.874 52.037 -0.033 0.000 0.638 136 A CB -0.375 18.643 19.000 0.031 0.000 0.812 136 A HN 0.976 nan 8.150 nan 0.000 0.446 137 D N -4.958 115.386 120.400 -0.092 0.000 2.768 137 D HA 0.232 4.867 4.640 -0.007 0.000 0.327 137 D C 0.581 176.795 176.300 -0.144 0.000 1.302 137 D CA 0.284 54.250 54.000 -0.057 0.000 0.897 137 D CB -0.189 40.644 40.800 0.056 0.000 1.420 137 D HN -0.029 nan 8.370 nan 0.000 0.494 138 T N -3.148 111.330 114.554 -0.128 0.000 2.962 138 T HA 0.079 4.425 4.350 -0.007 0.000 0.270 138 T C 1.839 176.356 174.700 -0.305 0.000 1.088 138 T CA 1.230 63.218 62.100 -0.187 0.000 1.127 138 T CB -0.571 68.213 68.868 -0.141 0.000 0.883 138 T HN 0.570 nan 8.240 nan 0.000 0.493 139 A N 2.046 124.657 122.820 -0.348 0.000 1.855 139 A HA 0.379 4.695 4.320 -0.007 0.000 0.215 139 A C 2.805 180.105 177.584 -0.472 0.000 1.191 139 A CA 1.641 53.383 52.037 -0.492 0.000 0.613 139 A CB -1.402 17.143 19.000 -0.758 0.000 0.829 139 A HN 0.723 nan 8.150 nan 0.000 0.442 140 A N -0.883 121.589 122.820 -0.579 0.000 2.067 140 A HA -0.148 4.167 4.320 -0.007 0.000 0.219 140 A C 2.018 179.250 177.584 -0.586 0.000 1.158 140 A CA 1.479 52.937 52.037 -0.965 0.000 0.661 140 A CB -0.498 17.713 19.000 -1.316 0.000 0.801 140 A HN 0.675 nan 8.150 nan 0.000 0.452 141 Q N -0.515 119.030 119.800 -0.425 0.000 2.170 141 Q HA -0.123 4.213 4.340 -0.007 0.000 0.203 141 Q C 1.789 177.576 176.000 -0.355 0.000 0.976 141 Q CA 1.118 56.728 55.803 -0.322 0.000 0.858 141 Q CB -0.214 28.383 28.738 -0.235 0.000 0.907 141 Q HN 0.623 nan 8.270 nan 0.000 0.433 142 I N 0.302 120.594 120.570 -0.463 0.000 2.202 142 I HA -0.213 3.952 4.170 -0.007 0.000 0.242 142 I C 2.131 177.992 176.117 -0.428 0.000 1.091 142 I CA 1.457 62.459 61.300 -0.497 0.000 1.368 142 I CB -1.554 35.938 38.000 -0.846 0.000 1.058 142 I HN 0.186 nan 8.210 nan 0.000 0.410 143 T N 0.688 114.962 114.554 -0.466 0.000 2.665 143 T HA -0.290 4.056 4.350 -0.007 0.000 0.268 143 T C 1.876 176.128 174.700 -0.747 0.000 1.035 143 T CA 1.854 63.599 62.100 -0.592 0.000 1.151 143 T CB -0.341 68.167 68.868 -0.599 0.000 0.862 143 T HN 0.398 nan 8.240 nan 0.000 0.438 144 Q N 0.649 120.083 119.800 -0.610 0.000 2.096 144 Q HA -0.177 4.159 4.340 -0.007 0.000 0.204 144 Q C 2.472 178.314 176.000 -0.264 0.000 0.982 144 Q CA 1.427 56.935 55.803 -0.491 0.000 0.850 144 Q CB -0.037 28.526 28.738 -0.292 0.000 0.901 144 Q HN 0.471 nan 8.270 nan 0.000 0.422 145 R N 0.044 120.416 120.500 -0.212 0.000 2.075 145 R HA -0.081 4.254 4.340 -0.007 0.000 0.232 145 R C 2.399 178.664 176.300 -0.058 0.000 1.126 145 R CA 1.362 57.399 56.100 -0.106 0.000 0.963 145 R CB -0.123 30.109 30.300 -0.113 0.000 0.858 145 R HN 0.218 nan 8.270 nan 0.000 0.435 146 K N -0.300 120.043 120.400 -0.094 0.000 2.063 146 K HA -0.177 4.138 4.320 -0.007 0.000 0.208 146 K C 1.846 178.544 176.600 0.164 0.000 1.048 146 K CA 1.383 57.675 56.287 0.009 0.000 0.928 146 K CB -0.090 32.403 32.500 -0.012 0.000 0.713 146 K HN 0.208 nan 8.250 nan 0.000 0.442 147 W N 1.621 122.812 121.300 -0.181 0.000 2.436 147 W HA -0.048 4.608 4.660 -0.007 0.000 0.284 147 W C 1.740 178.248 176.519 -0.019 0.000 1.225 147 W CA 0.536 57.771 57.345 -0.184 0.000 1.271 147 W CB -0.552 28.597 29.460 -0.519 0.000 1.114 147 W HN 0.204 nan 8.180 nan 0.000 0.559 148 E N -0.232 120.095 120.200 0.212 0.000 2.106 148 E HA -0.118 4.228 4.350 -0.007 0.000 0.192 148 E C 2.314 178.996 176.600 0.137 0.000 0.984 148 E CA 1.389 57.918 56.400 0.214 0.000 0.806 148 E CB -0.298 29.504 29.700 0.170 0.000 0.750 148 E HN 0.113 nan 8.360 nan 0.000 0.458 149 A N 1.000 123.878 122.820 0.098 0.000 1.968 149 A HA 0.046 4.362 4.320 -0.007 0.000 0.217 149 A C 2.155 179.774 177.584 0.059 0.000 1.169 149 A CA 1.306 53.382 52.037 0.064 0.000 0.638 149 A CB -0.178 18.847 19.000 0.042 0.000 0.812 149 A HN 0.242 nan 8.150 nan 0.000 0.446 150 A N -1.259 121.603 122.820 0.070 0.000 2.337 150 A HA 0.379 4.695 4.320 -0.007 0.000 0.227 150 A C 0.952 178.554 177.584 0.030 0.000 1.259 150 A CA 0.134 52.192 52.037 0.036 0.000 0.870 150 A CB -0.438 18.573 19.000 0.018 0.000 0.927 150 A HN 0.456 nan 8.150 nan 0.000 0.497 151 R N -1.659 118.882 120.500 0.068 0.000 3.516 151 R HA -0.175 4.161 4.340 -0.007 0.000 0.271 151 R C 0.768 177.108 176.300 0.067 0.000 1.098 151 R CA 0.481 56.624 56.100 0.073 0.000 0.732 151 R CB -2.455 27.868 30.300 0.037 0.000 1.152 151 R HN 0.361 nan 8.270 nan 0.000 0.455 152 V N -0.458 119.513 119.914 0.094 0.000 2.343 152 V HA -0.320 3.796 4.120 -0.007 0.000 0.247 152 V C 2.666 178.835 176.094 0.125 0.000 1.051 152 V CA 2.363 64.679 62.300 0.026 0.000 1.036 152 V CB -0.553 31.164 31.823 -0.177 0.000 0.654 152 V HN 0.678 nan 8.190 nan 0.000 0.451 153 A N -0.051 122.932 122.820 0.271 0.000 1.908 153 A HA -0.262 4.054 4.320 -0.007 0.000 0.218 153 A C 2.125 179.693 177.584 -0.026 0.000 1.181 153 A CA 2.092 54.142 52.037 0.023 0.000 0.627 153 A CB -0.528 18.372 19.000 -0.167 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.445 154 E N -0.055 120.152 120.200 0.012 0.000 2.077 154 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 154 E C 2.249 178.850 176.600 0.001 0.000 0.989 154 E CA 1.654 58.054 56.400 -0.000 0.000 0.800 154 E CB -0.267 29.440 29.700 0.012 0.000 0.746 154 E HN 0.767 nan 8.360 nan 0.000 0.452 155 Q N -0.105 119.694 119.800 -0.002 0.000 2.084 155 Q HA -0.106 4.230 4.340 -0.007 0.000 0.202 155 Q C 2.280 178.286 176.000 0.009 0.000 0.978 155 Q CA 1.026 56.822 55.803 -0.011 0.000 0.844 155 Q CB -0.128 28.578 28.738 -0.054 0.000 0.898 155 Q HN 0.283 nan 8.270 nan 0.000 0.426 156 L N 0.219 121.436 121.223 -0.010 0.000 2.056 156 L HA -0.179 4.157 4.340 -0.007 0.000 0.207 156 L C 2.699 179.618 176.870 0.082 0.000 1.078 156 L CA 1.063 55.918 54.840 0.024 0.000 0.749 156 L CB -0.340 41.707 42.059 -0.020 0.000 0.901 156 L HN 0.191 nan 8.230 nan 0.000 0.433 157 R N 0.241 120.750 120.500 0.015 0.000 2.083 157 R HA -0.230 4.106 4.340 -0.007 0.000 0.237 157 R C 2.279 178.601 176.300 0.036 0.000 1.137 157 R CA 1.670 57.775 56.100 0.007 0.000 0.951 157 R CB -0.310 29.972 30.300 -0.030 0.000 0.851 157 R HN 0.360 nan 8.270 nan 0.000 0.434 158 A N 0.161 123.008 122.820 0.046 0.000 1.908 158 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 158 A C 2.045 179.683 177.584 0.091 0.000 1.181 158 A CA 1.563 53.632 52.037 0.054 0.000 0.627 158 A CB -0.947 18.083 19.000 0.049 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.445 159 Y N 0.339 120.646 120.300 0.010 0.000 2.145 159 Y HA -0.134 4.412 4.550 -0.007 0.000 0.286 159 Y C 1.949 177.895 175.900 0.077 0.000 1.145 159 Y CA 1.921 60.046 58.100 0.041 0.000 1.148 159 Y CB -0.344 38.125 38.460 0.015 0.000 0.981 159 Y HN 0.197 nan 8.280 nan 0.000 0.507 160 L N 0.068 121.309 121.223 0.030 0.000 2.093 160 L HA -0.178 4.157 4.340 -0.007 0.000 0.208 160 L C 2.158 178.983 176.870 -0.075 0.000 1.085 160 L CA 1.746 56.564 54.840 -0.036 0.000 0.755 160 L CB -0.428 41.692 42.059 0.102 0.000 0.904 160 L HN 0.300 nan 8.230 nan 0.000 0.435 161 E N -0.702 119.472 120.200 -0.043 0.000 2.371 161 E HA -0.006 4.340 4.350 -0.007 0.000 0.194 161 E C 1.636 178.207 176.600 -0.049 0.000 1.012 161 E CA 0.520 56.897 56.400 -0.038 0.000 0.860 161 E CB 0.200 29.887 29.700 -0.022 0.000 0.811 161 E HN 0.530 nan 8.360 nan 0.000 0.502 162 G N 0.832 109.593 108.800 -0.064 0.000 2.601 162 G HA2 0.044 4.000 3.960 -0.007 0.000 0.214 162 G HA3 0.044 4.000 3.960 -0.007 0.000 0.214 162 G C 1.207 176.073 174.900 -0.057 0.000 2.067 162 G CA -0.373 44.702 45.100 -0.043 0.000 0.774 162 G HN -0.025 nan 8.290 nan 0.000 0.729 163 L N 0.230 121.437 121.223 -0.026 0.000 2.043 163 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 163 L C 3.007 179.893 176.870 0.026 0.000 1.075 163 L CA 1.259 56.162 54.840 0.106 0.000 0.752 163 L CB -0.502 41.699 42.059 0.237 0.000 0.891 163 L HN 0.480 nan 8.230 nan 0.000 0.432 164 c N -0.582 117.770 118.600 -0.414 0.000 2.413 164 c HA -0.154 4.412 4.570 -0.007 0.000 0.277 164 c C 2.793 176.861 174.090 -0.037 0.000 1.228 164 c CA 1.072 57.208 56.329 -0.322 0.000 1.731 164 c CB -0.465 41.732 42.510 -0.521 0.000 2.042 164 c HN 0.368 nan 8.230 nan 0.000 0.468 165 V N 0.749 120.623 119.914 -0.067 0.000 2.358 165 V HA -0.184 3.932 4.120 -0.007 0.000 0.246 165 V C 2.452 178.511 176.094 -0.058 0.000 1.047 165 V CA 2.331 64.611 62.300 -0.034 0.000 1.035 165 V CB -0.883 30.916 31.823 -0.040 0.000 0.658 165 V HN 0.686 nan 8.190 nan 0.000 0.452 166 E N -0.807 119.349 120.200 -0.074 0.000 2.038 166 E HA -0.292 4.054 4.350 -0.007 0.000 0.195 166 E C 2.045 178.474 176.600 -0.285 0.000 1.000 166 E CA 2.257 58.556 56.400 -0.168 0.000 0.803 166 E CB -0.255 29.348 29.700 -0.162 0.000 0.750 166 E HN 0.691 nan 8.360 nan 0.000 0.448 167 W N 0.431 121.595 121.300 -0.226 0.000 2.418 167 W HA -0.067 4.589 4.660 -0.007 0.000 0.292 167 W C 2.252 178.357 176.519 -0.690 0.000 1.213 167 W CA 0.455 57.522 57.345 -0.462 0.000 1.283 167 W CB -0.484 28.795 29.460 -0.301 0.000 1.119 167 W HN 0.234 nan 8.180 nan 0.000 0.542 168 L N 1.224 122.384 121.223 -0.105 0.000 2.012 168 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 168 L C 2.288 179.074 176.870 -0.139 0.000 1.073 168 L CA 1.924 56.742 54.840 -0.038 0.000 0.748 168 L CB -0.919 41.179 42.059 0.066 0.000 0.891 168 L HN -0.065 nan 8.230 nan 0.000 0.431 169 R N -0.811 119.594 120.500 -0.158 0.000 2.091 169 R HA -0.200 4.136 4.340 -0.007 0.000 0.238 169 R C 2.491 178.655 176.300 -0.227 0.000 1.136 169 R CA 1.821 57.817 56.100 -0.172 0.000 0.959 169 R CB -0.480 29.729 30.300 -0.151 0.000 0.856 169 R HN 0.411 nan 8.270 nan 0.000 0.437 170 R N 0.052 120.360 120.500 -0.320 0.000 2.073 170 R HA -0.188 4.148 4.340 -0.007 0.000 0.234 170 R C 1.893 178.081 176.300 -0.186 0.000 1.134 170 R CA 1.708 57.617 56.100 -0.319 0.000 0.952 170 R CB -0.273 29.726 30.300 -0.502 0.000 0.850 170 R HN 0.195 nan 8.270 nan 0.000 0.433 171 Y N 1.067 121.272 120.300 -0.158 0.000 2.128 171 Y HA -0.201 4.345 4.550 -0.007 0.000 0.284 171 Y C 2.260 177.798 175.900 -0.604 0.000 1.154 171 Y CA 0.985 58.867 58.100 -0.364 0.000 1.149 171 Y CB -0.879 37.340 38.460 -0.401 0.000 0.976 171 Y HN 0.057 nan 8.280 nan 0.000 0.505 172 L N -0.322 120.716 121.223 -0.308 0.000 2.042 172 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 172 L C 2.524 179.206 176.870 -0.314 0.000 1.076 172 L CA 1.911 56.521 54.840 -0.384 0.000 0.749 172 L CB -0.489 41.357 42.059 -0.355 0.000 0.893 172 L HN 0.162 nan 8.230 nan 0.000 0.432 173 E N 0.523 120.587 120.200 -0.227 0.000 2.028 173 E HA -0.186 4.160 4.350 -0.007 0.000 0.191 173 E C 1.939 178.449 176.600 -0.149 0.000 0.988 173 E CA 1.396 57.698 56.400 -0.164 0.000 0.799 173 E CB -0.078 29.544 29.700 -0.130 0.000 0.755 173 E HN 0.294 nan 8.360 nan 0.000 0.447 174 N N -0.226 118.394 118.700 -0.133 0.000 2.223 174 N HA -0.066 4.669 4.740 -0.007 0.000 0.185 174 N C 1.268 176.720 175.510 -0.098 0.000 1.016 174 N CA 1.437 54.459 53.050 -0.046 0.000 0.863 174 N CB -0.386 38.159 38.487 0.097 0.000 0.983 174 N HN 0.290 nan 8.380 nan 0.000 0.429 175 G N 0.734 109.288 108.800 -0.411 0.000 3.523 175 G HA2 -0.003 3.952 3.960 -0.007 0.000 0.270 175 G HA3 -0.003 3.952 3.960 -0.007 0.000 0.270 175 G C 1.215 175.882 174.900 -0.388 0.000 1.134 175 G CA -0.224 44.494 45.100 -0.636 0.000 0.825 175 G HN 0.376 nan 8.290 nan 0.000 0.534 176 K N 0.586 120.843 120.400 -0.239 0.000 2.152 176 K HA -0.111 4.204 4.320 -0.007 0.000 0.206 176 K C 1.529 178.071 176.600 -0.096 0.000 1.048 176 K CA 1.455 57.642 56.287 -0.165 0.000 0.933 176 K CB -0.147 32.284 32.500 -0.115 0.000 0.721 176 K HN 0.330 nan 8.250 nan 0.000 0.447 177 E N 0.548 120.709 120.200 -0.066 0.000 2.204 177 E HA -0.125 4.221 4.350 -0.007 0.000 0.195 177 E C 1.703 178.289 176.600 -0.023 0.000 0.990 177 E CA 1.794 58.179 56.400 -0.024 0.000 0.821 177 E CB 0.050 29.749 29.700 -0.001 0.000 0.750 177 E HN 0.729 nan 8.360 nan 0.000 0.477 178 T N -1.647 112.875 114.554 -0.053 0.000 3.114 178 T HA 0.115 4.461 4.350 -0.007 0.000 0.240 178 T C 1.979 176.622 174.700 -0.095 0.000 0.983 178 T CA -0.275 61.781 62.100 -0.073 0.000 1.151 178 T CB -0.405 68.440 68.868 -0.038 0.000 0.974 178 T HN -0.019 nan 8.240 nan 0.000 0.442 179 L N 0.877 122.022 121.223 -0.129 0.000 2.131 179 L HA 0.049 4.385 4.340 -0.007 0.000 0.210 179 L C 2.369 179.277 176.870 0.065 0.000 1.092 179 L CA 1.277 56.079 54.840 -0.064 0.000 0.759 179 L CB -0.524 41.355 42.059 -0.300 0.000 0.903 179 L HN 0.356 nan 8.230 nan 0.000 0.435 180 Q N -0.376 119.426 119.800 0.004 0.000 2.204 180 Q HA 0.146 4.481 4.340 -0.007 0.000 0.209 180 Q C 0.170 176.244 176.000 0.124 0.000 0.861 180 Q CA -0.102 55.755 55.803 0.090 0.000 0.971 180 Q CB 0.669 29.405 28.738 -0.003 0.000 1.095 180 Q HN 0.235 nan 8.270 nan 0.000 0.486 181 R N 0.918 121.500 120.500 0.136 0.000 2.360 181 R HA 0.555 4.890 4.340 -0.007 0.000 0.318 181 R C -1.323 175.127 176.300 0.250 0.000 0.950 181 R CA -0.223 55.962 56.100 0.141 0.000 0.837 181 R CB 1.164 31.511 30.300 0.078 0.000 1.165 181 R HN 0.045 nan 8.270 nan 0.000 0.458 182 A N 4.299 127.270 122.820 0.252 0.000 2.260 182 A HA 0.290 4.606 4.320 -0.007 0.000 0.308 182 A C -0.945 176.830 177.584 0.318 0.000 1.254 182 A CA -0.661 51.581 52.037 0.342 0.000 0.874 182 A CB 0.625 19.778 19.000 0.255 0.000 1.153 182 A HN 0.708 nan 8.150 nan 0.000 0.527 183 D N 4.888 125.521 120.400 0.387 0.000 2.280 183 D HA 0.391 5.027 4.640 -0.007 0.000 0.236 183 D C -2.417 174.017 176.300 0.223 0.000 1.082 183 D CA -1.031 53.129 54.000 0.266 0.000 0.834 183 D CB 1.667 42.611 40.800 0.240 0.000 1.100 183 D HN 0.326 nan 8.370 nan 0.000 0.486 184 P HA 0.201 nan 4.420 nan 0.000 0.274 184 P C -2.634 174.670 177.300 0.006 0.000 1.237 184 P CA -1.377 61.750 63.100 0.044 0.000 0.793 184 P CB 0.068 31.820 31.700 0.087 0.000 0.977 185 P HA 0.154 nan 4.420 nan 0.000 0.271 185 P C -0.511 176.848 177.300 0.099 0.000 1.216 185 P CA 0.103 63.239 63.100 0.060 0.000 0.776 185 P CB 0.576 32.199 31.700 -0.127 0.000 0.881 186 K N 1.669 122.168 120.400 0.164 0.000 2.227 186 K HA 0.394 4.710 4.320 -0.007 0.000 0.280 186 K C 0.489 177.213 176.600 0.207 0.000 1.041 186 K CA -0.313 56.063 56.287 0.147 0.000 0.905 186 K CB 0.627 33.204 32.500 0.128 0.000 1.068 186 K HN 0.497 nan 8.250 nan 0.000 0.470 187 T N 0.202 114.867 114.554 0.184 0.000 2.887 187 T HA 0.493 4.839 4.350 -0.007 0.000 0.288 187 T C -0.575 174.310 174.700 0.308 0.000 1.021 187 T CA -0.942 61.291 62.100 0.222 0.000 1.000 187 T CB 1.446 70.376 68.868 0.104 0.000 1.034 187 T HN 0.790 nan 8.240 nan 0.000 0.467 188 H N -0.696 118.484 119.070 0.183 0.000 3.014 188 H HA 0.664 5.216 4.556 -0.007 0.000 0.337 188 H C -2.120 173.381 175.328 0.288 0.000 1.320 188 H CA -1.054 55.103 56.048 0.181 0.000 1.128 188 H CB 1.055 30.887 29.762 0.118 0.000 1.862 188 H HN 0.569 nan 8.280 nan 0.000 0.536 189 V N 1.984 122.064 119.914 0.277 0.000 2.495 189 V HA 0.440 4.556 4.120 -0.007 0.000 0.298 189 V C 0.307 176.612 176.094 0.351 0.000 1.031 189 V CA -0.259 62.227 62.300 0.308 0.000 0.871 189 V CB 1.576 33.641 31.823 0.404 0.000 0.988 189 V HN 1.049 nan 8.190 nan 0.000 0.432 190 T N 0.604 115.307 114.554 0.249 0.000 2.940 190 T HA 0.585 4.931 4.350 -0.007 0.000 0.288 190 T C -0.762 173.841 174.700 -0.162 0.000 1.033 190 T CA -0.637 61.523 62.100 0.101 0.000 1.033 190 T CB 1.893 70.832 68.868 0.117 0.000 1.079 190 T HN 0.742 nan 8.240 nan 0.000 0.496 191 H N 1.109 119.843 119.070 -0.560 0.000 2.689 191 H HA 0.342 4.894 4.556 -0.006 0.000 0.346 191 H C -1.432 173.448 175.328 -0.746 0.000 1.037 191 H CA -0.537 55.027 56.048 -0.805 0.000 1.234 191 H CB 1.235 30.085 29.762 -1.520 0.000 1.572 191 H HN 0.733 nan 8.280 nan 0.000 0.524 192 H N 5.138 123.860 119.070 -0.580 0.000 3.013 192 H HA 0.229 4.781 4.556 -0.006 0.000 0.326 192 H C -2.587 172.466 175.328 -0.457 0.000 0.973 192 H CA -1.843 53.988 56.048 -0.361 0.000 1.369 192 H CB 2.058 31.684 29.762 -0.226 0.000 1.598 192 H HN 0.460 nan 8.280 nan 0.000 0.518 193 P HA -0.089 nan 4.420 nan 0.000 0.264 193 P C 1.254 178.471 177.300 -0.137 0.000 1.183 193 P CA 0.129 63.117 63.100 -0.186 0.000 0.763 193 P CB 1.047 32.714 31.700 -0.056 0.000 0.807 194 V N 0.593 120.416 119.914 -0.152 0.000 3.125 194 V HA 0.197 4.312 4.120 -0.007 0.000 0.249 194 V C 0.576 176.628 176.094 -0.069 0.000 1.113 194 V CA 1.326 63.560 62.300 -0.110 0.000 1.106 194 V CB -0.417 31.333 31.823 -0.122 0.000 0.768 194 V HN 0.675 nan 8.190 nan 0.000 0.468 195 S N -1.485 114.179 115.700 -0.061 0.000 2.683 195 S HA 0.323 4.789 4.470 -0.007 0.000 0.269 195 S C -0.116 174.479 174.600 -0.007 0.000 1.165 195 S CA 0.151 58.338 58.200 -0.022 0.000 0.840 195 S CB 0.915 64.113 63.200 -0.002 0.000 1.169 195 S HN 0.055 nan 8.310 nan 0.000 0.490 196 D N 0.398 120.813 120.400 0.025 0.000 2.182 196 D HA -0.075 4.561 4.640 -0.007 0.000 0.201 196 D C 1.301 177.646 176.300 0.074 0.000 0.986 196 D CA 1.896 55.923 54.000 0.045 0.000 0.847 196 D CB -0.295 40.536 40.800 0.052 0.000 0.942 196 D HN 0.710 nan 8.370 nan 0.000 0.467 197 H N -0.471 118.587 119.070 -0.020 0.000 2.740 197 H HA 0.249 4.800 4.556 -0.008 0.000 0.265 197 H C -0.163 175.143 175.328 -0.037 0.000 0.978 197 H CA 0.228 56.265 56.048 -0.018 0.000 1.198 197 H CB 1.000 30.753 29.762 -0.015 0.000 1.467 197 H HN 0.054 nan 8.280 nan 0.000 0.511 198 E N 0.148 120.202 120.200 -0.243 0.000 2.343 198 E HA 0.679 5.025 4.350 -0.007 0.000 0.270 198 E C -1.462 174.976 176.600 -0.270 0.000 0.895 198 E CA -0.959 55.244 56.400 -0.328 0.000 0.767 198 E CB 2.781 32.328 29.700 -0.255 0.000 1.248 198 E HN 0.300 nan 8.360 nan 0.000 0.440 199 A N 1.029 123.635 122.820 -0.357 0.000 2.549 199 A HA 0.592 4.908 4.320 -0.007 0.000 0.297 199 A C -0.856 176.410 177.584 -0.530 0.000 1.061 199 A CA -0.707 51.035 52.037 -0.493 0.000 0.690 199 A CB 1.776 20.327 19.000 -0.749 0.000 1.287 199 A HN 0.427 nan 8.150 nan 0.000 0.402 200 T N 2.448 116.698 114.554 -0.507 0.000 2.780 200 T HA 0.503 4.849 4.350 -0.007 0.000 0.294 200 T C -0.179 174.203 174.700 -0.529 0.000 0.949 200 T CA 0.102 61.935 62.100 -0.445 0.000 1.074 200 T CB 0.066 68.758 68.868 -0.293 0.000 0.910 200 T HN 0.408 nan 8.240 nan 0.000 0.501 201 L N 3.865 124.760 121.223 -0.546 0.000 2.282 201 L HA 0.563 4.899 4.340 -0.007 0.000 0.288 201 L C 0.461 177.212 176.870 -0.198 0.000 1.033 201 L CA -0.705 53.877 54.840 -0.431 0.000 0.807 201 L CB 1.240 42.892 42.059 -0.678 0.000 1.209 201 L HN 0.444 nan 8.230 nan 0.000 0.423 202 R N 2.935 123.439 120.500 0.006 0.000 2.393 202 R HA 0.412 4.748 4.340 -0.007 0.000 0.315 202 R C -1.296 175.105 176.300 0.168 0.000 0.952 202 R CA -0.454 55.662 56.100 0.026 0.000 0.842 202 R CB 1.634 31.744 30.300 -0.317 0.000 1.163 202 R HN 0.697 nan 8.270 nan 0.000 0.450 203 c N 6.747 125.495 118.600 0.247 0.000 2.255 203 c HA 0.532 5.098 4.570 -0.007 0.000 0.326 203 c C -0.895 173.176 174.090 -0.030 0.000 1.258 203 c CA -0.655 55.719 56.329 0.075 0.000 1.676 203 c CB -0.689 41.680 42.510 -0.236 0.000 2.314 203 c HN 0.877 nan 8.230 nan 0.000 0.509 204 W N 4.360 125.611 121.300 -0.082 0.000 2.496 204 W HA 0.609 5.265 4.660 -0.006 0.000 0.327 204 W C 0.047 176.609 176.519 0.072 0.000 1.086 204 W CA -0.376 56.967 57.345 -0.003 0.000 1.222 204 W CB 1.332 30.653 29.460 -0.232 0.000 1.304 204 W HN 0.898 nan 8.180 nan 0.000 0.547 205 A N 4.427 127.499 122.820 0.420 0.000 2.335 205 A HA 0.865 5.181 4.320 -0.007 0.000 0.304 205 A C -1.442 176.506 177.584 0.606 0.000 1.118 205 A CA -0.613 51.645 52.037 0.367 0.000 0.757 205 A CB 0.573 19.628 19.000 0.093 0.000 1.188 205 A HN 0.674 nan 8.150 nan 0.000 0.460 206 L N 1.351 122.881 121.223 0.511 0.000 2.370 206 L HA 0.747 5.082 4.340 -0.007 0.000 0.266 206 L C 1.115 178.165 176.870 0.300 0.000 1.002 206 L CA -0.260 54.816 54.840 0.393 0.000 0.818 206 L CB 2.167 44.397 42.059 0.286 0.000 1.325 206 L HN 1.283 nan 8.230 nan 0.000 0.418 207 G N 1.630 110.503 108.800 0.121 0.000 2.147 207 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.244 207 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.244 207 G C -0.262 174.715 174.900 0.129 0.000 1.005 207 G CA 0.458 45.602 45.100 0.074 0.000 0.713 207 G HN 0.572 nan 8.290 nan 0.000 0.515 208 F N -1.152 118.863 119.950 0.107 0.000 2.399 208 F HA 0.853 5.375 4.527 -0.008 0.000 0.328 208 F C -0.193 175.806 175.800 0.332 0.000 1.084 208 F CA -2.426 55.604 58.000 0.049 0.000 1.053 208 F CB 1.173 39.995 39.000 -0.297 0.000 1.209 208 F HN 0.173 nan 8.300 nan 0.000 0.502 209 Y N 3.421 123.987 120.300 0.442 0.000 2.442 209 Y HA 0.473 5.019 4.550 -0.007 0.000 0.330 209 Y C -2.919 173.303 175.900 0.537 0.000 1.100 209 Y CA -2.322 56.074 58.100 0.493 0.000 1.034 209 Y CB 2.337 40.997 38.460 0.332 0.000 1.285 209 Y HN 0.526 nan 8.280 nan 0.000 0.440 210 P HA 0.231 nan 4.420 nan 0.000 0.289 210 P C -0.121 177.133 177.300 -0.077 0.000 1.299 210 P CA 0.266 62.935 63.100 -0.718 0.000 0.766 210 P CB 1.081 32.409 31.700 -0.619 0.000 1.226 211 A N -0.889 121.641 122.820 -0.482 0.000 2.015 211 A HA -0.114 4.201 4.320 -0.007 0.000 0.219 211 A C 1.132 178.710 177.584 -0.010 0.000 1.163 211 A CA 1.046 52.766 52.037 -0.527 0.000 0.646 211 A CB -1.161 17.074 19.000 -1.275 0.000 0.806 211 A HN 0.615 nan 8.150 nan 0.000 0.448 212 E N -0.056 120.082 120.200 -0.104 0.000 2.480 212 E HA 0.371 4.717 4.350 -0.007 0.000 0.258 212 E C -0.510 176.064 176.600 -0.042 0.000 0.984 212 E CA 0.469 56.813 56.400 -0.093 0.000 0.930 212 E CB -0.020 29.585 29.700 -0.158 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.989 123.524 120.570 -0.057 0.000 2.882 213 I HA 0.309 4.475 4.170 -0.007 0.000 0.298 213 I C -1.439 174.615 176.117 -0.104 0.000 1.462 213 I CA -0.363 60.873 61.300 -0.107 0.000 1.000 213 I CB 2.235 40.032 38.000 -0.339 0.000 1.340 213 I HN 0.501 nan 8.210 nan 0.000 0.462 214 T N 6.732 121.224 114.554 -0.103 0.000 2.812 214 T HA 0.575 4.921 4.350 -0.007 0.000 0.282 214 T C -0.849 173.799 174.700 -0.087 0.000 0.990 214 T CA -0.427 61.626 62.100 -0.079 0.000 0.960 214 T CB 1.284 70.117 68.868 -0.059 0.000 0.948 214 T HN 0.292 nan 8.240 nan 0.000 0.438 215 L N 4.003 125.177 121.223 -0.081 0.000 2.376 215 L HA 0.665 5.000 4.340 -0.007 0.000 0.275 215 L C -0.033 176.798 176.870 -0.065 0.000 0.987 215 L CA -0.618 54.165 54.840 -0.094 0.000 0.828 215 L CB 1.885 43.887 42.059 -0.095 0.000 1.249 215 L HN 0.825 nan 8.230 nan 0.000 0.409 216 T N -1.847 112.663 114.554 -0.074 0.000 2.896 216 T HA 0.540 4.886 4.350 -0.007 0.000 0.297 216 T C -1.229 173.453 174.700 -0.029 0.000 1.108 216 T CA -0.742 61.358 62.100 -0.001 0.000 1.004 216 T CB 1.574 70.451 68.868 0.015 0.000 1.159 216 T HN 0.355 nan 8.240 nan 0.000 0.499 217 W N 0.935 122.309 121.300 0.124 0.000 2.520 217 W HA 0.572 5.227 4.660 -0.008 0.000 0.323 217 W C 0.189 176.804 176.519 0.161 0.000 1.062 217 W CA -0.598 56.856 57.345 0.181 0.000 1.215 217 W CB 1.776 31.345 29.460 0.182 0.000 1.340 217 W HN 0.602 nan 8.180 nan 0.000 0.516 218 Q N 2.625 122.724 119.800 0.499 0.000 2.345 218 Q HA 0.491 4.827 4.340 -0.007 0.000 0.268 218 Q C -0.660 175.447 176.000 0.179 0.000 1.054 218 Q CA -1.260 54.700 55.803 0.261 0.000 0.835 218 Q CB 2.868 31.702 28.738 0.161 0.000 1.339 218 Q HN 0.377 nan 8.270 nan 0.000 0.447 219 R N 1.921 122.391 120.500 -0.050 0.000 2.393 219 R HA 0.138 4.474 4.340 -0.007 0.000 0.315 219 R C -0.957 175.227 176.300 -0.194 0.000 0.952 219 R CA -0.158 55.711 56.100 -0.385 0.000 0.842 219 R CB 0.628 30.573 30.300 -0.592 0.000 1.163 219 R HN 0.639 nan 8.270 nan 0.000 0.450 220 D N 3.549 123.851 120.400 -0.164 0.000 2.811 220 D HA -0.198 4.438 4.640 -0.007 0.000 0.231 220 D C 0.731 177.017 176.300 -0.024 0.000 1.157 220 D CA 1.908 55.867 54.000 -0.069 0.000 0.716 220 D CB -1.067 39.691 40.800 -0.070 0.000 1.077 220 D HN 1.072 nan 8.370 nan 0.000 0.428 221 G N -0.208 108.595 108.800 0.004 0.000 2.179 221 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.260 221 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.260 221 G C 0.057 174.947 174.900 -0.017 0.000 0.977 221 G CA 0.759 45.868 45.100 0.015 0.000 0.641 221 G HN 0.746 nan 8.290 nan 0.000 0.533 222 E N 0.746 120.934 120.200 -0.020 0.000 2.191 222 E HA 0.586 4.932 4.350 -0.007 0.000 0.274 222 E C -0.894 175.707 176.600 0.001 0.000 0.948 222 E CA -1.092 55.297 56.400 -0.019 0.000 0.802 222 E CB 1.317 31.007 29.700 -0.017 0.000 1.137 222 E HN 0.033 nan 8.360 nan 0.000 0.397 223 D N 2.774 123.173 120.400 -0.003 0.000 2.488 223 D HA -0.013 4.622 4.640 -0.007 0.000 0.238 223 D C -0.067 176.270 176.300 0.061 0.000 1.138 223 D CA 0.300 54.316 54.000 0.027 0.000 0.873 223 D CB 0.745 41.547 40.800 0.004 0.000 1.183 223 D HN 0.399 nan 8.370 nan 0.000 0.458 224 Q N 1.631 121.502 119.800 0.118 0.000 2.640 224 Q HA 0.107 4.443 4.340 -0.007 0.000 0.389 224 Q C 0.938 177.005 176.000 0.112 0.000 1.012 224 Q CA -0.167 55.713 55.803 0.129 0.000 1.060 224 Q CB 0.324 29.186 28.738 0.206 0.000 1.332 224 Q HN 0.401 nan 8.270 nan 0.000 0.418 225 T N 0.218 114.817 114.554 0.075 0.000 2.652 225 T HA -0.217 4.129 4.350 -0.007 0.000 0.267 225 T C 1.668 176.399 174.700 0.051 0.000 1.039 225 T CA 1.557 63.692 62.100 0.059 0.000 1.153 225 T CB 0.201 69.089 68.868 0.034 0.000 0.863 225 T HN 0.255 nan 8.240 nan 0.000 0.428 226 Q N 0.821 120.647 119.800 0.042 0.000 2.167 226 Q HA -0.077 4.259 4.340 -0.007 0.000 0.202 226 Q C 1.355 177.376 176.000 0.035 0.000 0.970 226 Q CA 1.205 57.027 55.803 0.032 0.000 0.855 226 Q CB -0.137 28.616 28.738 0.025 0.000 0.911 226 Q HN 0.392 nan 8.270 nan 0.000 0.438 227 D N -0.998 119.430 120.400 0.047 0.000 2.349 227 D HA 0.051 4.687 4.640 -0.007 0.000 0.214 227 D C -0.409 175.913 176.300 0.037 0.000 1.063 227 D CA 0.267 54.289 54.000 0.036 0.000 0.847 227 D CB 0.378 41.202 40.800 0.041 0.000 0.933 227 D HN 0.050 nan 8.370 nan 0.000 0.513 228 T N 1.041 115.639 114.554 0.073 0.000 2.771 228 T HA 0.136 4.482 4.350 -0.007 0.000 0.291 228 T C 0.132 174.886 174.700 0.089 0.000 0.954 228 T CA -0.434 61.733 62.100 0.112 0.000 1.045 228 T CB 1.983 70.969 68.868 0.197 0.000 0.917 228 T HN -0.041 nan 8.240 nan 0.000 0.484 229 E N 3.122 123.388 120.200 0.109 0.000 2.152 229 E HA 0.328 4.673 4.350 -0.007 0.000 0.285 229 E C -1.243 175.398 176.600 0.069 0.000 1.043 229 E CA -0.640 55.821 56.400 0.102 0.000 0.839 229 E CB 0.478 30.286 29.700 0.180 0.000 1.069 229 E HN 0.289 nan 8.360 nan 0.000 0.399 230 L N 6.934 128.109 121.223 -0.080 0.000 2.377 230 L HA 0.235 4.571 4.340 -0.007 0.000 0.270 230 L C -0.710 175.949 176.870 -0.351 0.000 0.991 230 L CA -0.820 53.916 54.840 -0.174 0.000 0.851 230 L CB 1.415 43.431 42.059 -0.072 0.000 1.218 230 L HN 0.387 nan 8.230 nan 0.000 0.420 231 V N 1.428 120.926 119.914 -0.693 0.000 2.881 231 V HA 0.391 4.507 4.120 -0.007 0.000 0.303 231 V C 0.511 176.391 176.094 -0.356 0.000 1.070 231 V CA -0.726 61.182 62.300 -0.654 0.000 1.074 231 V CB 0.967 32.162 31.823 -1.047 0.000 1.012 231 V HN 0.890 nan 8.190 nan 0.000 0.482 232 E N 1.912 121.970 120.200 -0.236 0.000 2.452 232 E HA 0.061 4.407 4.350 -0.007 0.000 0.261 232 E C -0.018 176.531 176.600 -0.085 0.000 0.987 232 E CA -0.181 56.142 56.400 -0.128 0.000 0.926 232 E CB 0.468 30.116 29.700 -0.087 0.000 0.934 232 E HN 0.907 nan 8.360 nan 0.000 0.452 233 T N 5.286 119.830 114.554 -0.016 0.000 2.908 233 T HA 0.053 4.399 4.350 -0.007 0.000 0.301 233 T C 0.063 174.836 174.700 0.121 0.000 1.019 233 T CA 0.239 62.394 62.100 0.091 0.000 1.152 233 T CB 0.102 69.040 68.868 0.117 0.000 0.966 233 T HN 0.451 nan 8.240 nan 0.000 0.540 234 R N 3.302 123.911 120.500 0.181 0.000 2.686 234 R HA 0.582 4.917 4.340 -0.007 0.000 0.286 234 R C -3.279 173.122 176.300 0.169 0.000 0.969 234 R CA -2.451 53.746 56.100 0.161 0.000 0.898 234 R CB 1.611 31.962 30.300 0.084 0.000 1.183 234 R HN 0.272 nan 8.270 nan 0.000 0.456 235 P HA 0.122 nan 4.420 nan 0.000 0.280 235 P C -0.073 177.110 177.300 -0.196 0.000 1.244 235 P CA -0.275 62.678 63.100 -0.245 0.000 0.784 235 P CB 1.764 33.359 31.700 -0.175 0.000 0.913 236 A N 2.949 125.594 122.820 -0.291 0.000 2.067 236 A HA 0.290 4.606 4.320 -0.007 0.000 0.217 236 A C 1.649 179.157 177.584 -0.127 0.000 1.156 236 A CA 1.364 53.307 52.037 -0.155 0.000 0.683 236 A CB -1.275 17.637 19.000 -0.146 0.000 0.808 236 A HN 0.705 nan 8.150 nan 0.000 0.455 237 G N -0.122 108.576 108.800 -0.170 0.000 2.176 237 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.232 237 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.232 237 G C 0.136 174.973 174.900 -0.104 0.000 0.986 237 G CA 0.731 45.762 45.100 -0.114 0.000 0.643 237 G HN 0.870 nan 8.290 nan 0.000 0.522 238 D N -0.499 119.826 120.400 -0.124 0.000 2.538 238 D HA 0.323 4.959 4.640 -0.007 0.000 0.231 238 D C 1.223 177.462 176.300 -0.101 0.000 1.229 238 D CA 0.379 54.324 54.000 -0.092 0.000 0.828 238 D CB -0.215 40.542 40.800 -0.070 0.000 1.035 238 D HN 1.115 nan 8.370 nan 0.000 0.495 239 R N -1.230 119.186 120.500 -0.140 0.000 3.205 239 R HA -0.219 4.117 4.340 -0.007 0.000 0.425 239 R C -0.417 175.783 176.300 -0.166 0.000 0.465 239 R CA 1.594 57.630 56.100 -0.107 0.000 1.455 239 R CB -2.872 27.383 30.300 -0.074 0.000 1.999 239 R HN 0.307 nan 8.270 nan 0.000 0.317 240 T N -1.134 113.276 114.554 -0.241 0.000 2.847 240 T HA 0.675 5.021 4.350 -0.007 0.000 0.279 240 T C 0.085 174.344 174.700 -0.736 0.000 0.984 240 T CA -0.375 61.577 62.100 -0.247 0.000 0.988 240 T CB 0.881 69.686 68.868 -0.105 0.000 1.040 240 T HN 0.206 nan 8.240 nan 0.000 0.528 241 F N -0.288 119.373 119.950 -0.481 0.000 2.598 241 F HA 0.584 5.106 4.527 -0.009 0.000 0.327 241 F C 0.456 175.702 175.800 -0.923 0.000 1.057 241 F CA -1.030 56.559 58.000 -0.685 0.000 0.957 241 F CB 2.316 40.883 39.000 -0.722 0.000 1.278 241 F HN 0.558 nan 8.300 nan 0.000 0.484 242 Q N 1.192 120.884 119.800 -0.179 0.000 2.397 242 Q HA 0.603 4.939 4.340 -0.007 0.000 0.275 242 Q C -1.396 174.834 176.000 0.383 0.000 1.090 242 Q CA -1.271 54.640 55.803 0.180 0.000 0.809 242 Q CB 3.774 32.651 28.738 0.231 0.000 1.362 242 Q HN 0.513 nan 8.270 nan 0.000 0.431 243 K N 1.582 122.284 120.400 0.503 0.000 2.551 243 K HA 0.516 4.832 4.320 -0.007 0.000 0.269 243 K C -1.889 174.813 176.600 0.171 0.000 0.949 243 K CA -0.607 55.821 56.287 0.234 0.000 0.849 243 K CB 2.052 34.689 32.500 0.228 0.000 1.411 243 K HN 0.755 nan 8.250 nan 0.000 0.432 244 W N 0.720 121.939 121.300 -0.136 0.000 3.031 244 W HA 0.813 5.468 4.660 -0.009 0.000 0.337 244 W C -1.834 174.569 176.519 -0.193 0.000 1.187 244 W CA -1.129 56.017 57.345 -0.333 0.000 1.166 244 W CB 1.330 30.241 29.460 -0.915 0.000 1.437 244 W HN 0.663 nan 8.180 nan 0.000 0.551 245 A N 1.362 124.364 122.820 0.304 0.000 2.374 245 A HA 0.860 5.176 4.320 -0.007 0.000 0.305 245 A C -1.303 176.637 177.584 0.593 0.000 1.053 245 A CA -0.588 51.673 52.037 0.374 0.000 0.726 245 A CB 1.300 20.439 19.000 0.232 0.000 1.229 245 A HN 1.207 nan 8.150 nan 0.000 0.431 246 A N 1.104 124.218 122.820 0.490 0.000 2.401 246 A HA 0.838 5.154 4.320 -0.007 0.000 0.310 246 A C -1.048 176.505 177.584 -0.052 0.000 1.075 246 A CA -0.660 51.492 52.037 0.192 0.000 0.746 246 A CB 1.658 20.709 19.000 0.084 0.000 1.277 246 A HN 2.030 nan 8.150 nan 0.000 0.425 247 V N 2.499 122.165 119.914 -0.413 0.000 2.841 247 V HA 0.601 4.716 4.120 -0.007 0.000 0.310 247 V C -1.110 174.675 176.094 -0.515 0.000 1.090 247 V CA -0.474 61.537 62.300 -0.482 0.000 0.930 247 V CB 2.181 33.567 31.823 -0.728 0.000 1.014 247 V HN 0.806 nan 8.190 nan 0.000 0.425 248 V N 6.985 126.680 119.914 -0.366 0.000 2.383 248 V HA 0.571 4.687 4.120 -0.007 0.000 0.275 248 V C 0.063 175.918 176.094 -0.398 0.000 1.036 248 V CA -0.101 61.987 62.300 -0.354 0.000 0.889 248 V CB 1.384 33.075 31.823 -0.221 0.000 0.985 248 V HN 0.892 nan 8.190 nan 0.000 0.459 249 V N 3.835 123.455 119.914 -0.491 0.000 2.864 249 V HA 0.772 4.887 4.120 -0.007 0.000 0.314 249 V C -2.813 173.076 176.094 -0.341 0.000 1.073 249 V CA -2.985 59.020 62.300 -0.491 0.000 0.956 249 V CB 2.046 33.354 31.823 -0.859 0.000 1.023 249 V HN 0.642 nan 8.190 nan 0.000 0.435 250 P HA 0.230 nan 4.420 nan 0.000 0.271 250 P C -0.204 176.972 177.300 -0.207 0.000 1.216 250 P CA 0.296 63.196 63.100 -0.332 0.000 0.771 250 P CB 0.732 32.382 31.700 -0.084 0.000 0.864 251 S N 2.008 117.557 115.700 -0.252 0.000 2.510 251 S HA 0.404 4.870 4.470 -0.007 0.000 0.279 251 S C 0.731 175.341 174.600 0.017 0.000 1.284 251 S CA -0.051 58.107 58.200 -0.069 0.000 1.059 251 S CB -0.532 62.637 63.200 -0.053 0.000 0.901 251 S HN 0.567 nan 8.310 nan 0.000 0.491 252 G N 3.465 112.303 108.800 0.062 0.000 4.106 252 G HA2 0.335 4.291 3.960 -0.007 0.000 0.344 252 G HA3 0.335 4.291 3.960 -0.007 0.000 0.344 252 G C 0.033 175.002 174.900 0.114 0.000 1.477 252 G CA -0.505 44.650 45.100 0.092 0.000 1.068 252 G HN 0.752 nan 8.290 nan 0.000 0.488 253 E N 0.761 121.032 120.200 0.117 0.000 2.419 253 E HA 0.044 4.390 4.350 -0.007 0.000 0.190 253 E C 1.219 177.981 176.600 0.270 0.000 1.040 253 E CA -0.117 56.388 56.400 0.175 0.000 0.900 253 E CB 0.631 30.447 29.700 0.193 0.000 1.054 253 E HN 0.491 nan 8.360 nan 0.000 0.462 254 E N 0.872 121.211 120.200 0.232 0.000 2.130 254 E HA -0.227 4.119 4.350 -0.007 0.000 0.196 254 E C 1.664 178.487 176.600 0.372 0.000 0.998 254 E CA 1.072 57.644 56.400 0.287 0.000 0.806 254 E CB 0.064 29.996 29.700 0.387 0.000 0.738 254 E HN 0.135 nan 8.360 nan 0.000 0.459 255 Q N -0.110 119.861 119.800 0.285 0.000 2.436 255 Q HA -0.029 4.306 4.340 -0.007 0.000 0.209 255 Q C 1.481 177.600 176.000 0.197 0.000 0.965 255 Q CA 0.725 56.663 55.803 0.224 0.000 0.910 255 Q CB 0.029 28.850 28.738 0.138 0.000 0.980 255 Q HN 0.288 nan 8.270 nan 0.000 0.491 256 R N -0.849 119.770 120.500 0.198 0.000 2.299 256 R HA 0.045 4.381 4.340 -0.007 0.000 0.197 256 R C -0.133 176.133 176.300 -0.057 0.000 0.971 256 R CA 0.167 56.289 56.100 0.038 0.000 1.030 256 R CB 0.323 30.590 30.300 -0.055 0.000 0.932 256 R HN 0.147 nan 8.270 nan 0.000 0.477 257 Y N 0.060 120.465 120.300 0.176 0.000 2.360 257 Y HA 0.242 4.788 4.550 -0.007 0.000 0.337 257 Y C 0.373 176.550 175.900 0.461 0.000 1.039 257 Y CA -0.760 57.510 58.100 0.285 0.000 1.109 257 Y CB 1.996 40.526 38.460 0.116 0.000 1.201 257 Y HN -0.133 nan 8.280 nan 0.000 0.458 258 T N -0.635 114.297 114.554 0.630 0.000 2.886 258 T HA 0.403 4.749 4.350 -0.007 0.000 0.292 258 T C -0.970 173.789 174.700 0.098 0.000 1.012 258 T CA -0.837 61.462 62.100 0.331 0.000 0.982 258 T CB 0.973 69.925 68.868 0.141 0.000 1.018 258 T HN 0.771 nan 8.240 nan 0.000 0.451 259 c N 3.991 122.296 118.600 -0.491 0.000 2.330 259 c HA 0.679 5.245 4.570 -0.007 0.000 0.344 259 c C -0.522 173.255 174.090 -0.522 0.000 1.273 259 c CA -0.185 55.619 56.329 -0.874 0.000 1.879 259 c CB -1.424 40.333 42.510 -1.255 0.000 2.376 259 c HN 1.021 nan 8.230 nan 0.000 0.534 260 H N 2.763 121.657 119.070 -0.293 0.000 2.469 260 H HA 0.656 5.207 4.556 -0.007 0.000 0.342 260 H C -0.523 174.712 175.328 -0.156 0.000 1.115 260 H CA -0.338 55.613 56.048 -0.161 0.000 1.204 260 H CB 1.625 31.331 29.762 -0.094 0.000 1.492 260 H HN 0.509 nan 8.280 nan 0.000 0.499 261 V N 3.652 123.549 119.914 -0.029 0.000 2.483 261 V HA 0.329 4.444 4.120 -0.007 0.000 0.297 261 V C -0.624 175.455 176.094 -0.025 0.000 1.027 261 V CA -0.867 61.397 62.300 -0.060 0.000 0.855 261 V CB 1.531 33.302 31.823 -0.087 0.000 0.995 261 V HN 0.751 nan 8.190 nan 0.000 0.424 262 Q N 3.991 123.772 119.800 -0.032 0.000 2.340 262 Q HA 0.650 4.986 4.340 -0.007 0.000 0.268 262 Q C -1.107 174.894 176.000 0.002 0.000 1.031 262 Q CA -0.624 55.170 55.803 -0.015 0.000 0.804 262 Q CB 2.769 31.491 28.738 -0.027 0.000 1.286 262 Q HN 0.828 nan 8.270 nan 0.000 0.448 263 H N 1.188 120.206 119.070 -0.087 0.000 3.079 263 H HA 0.043 4.595 4.556 -0.008 0.000 0.356 263 H C -0.176 175.132 175.328 -0.033 0.000 1.221 263 H CA -0.223 55.772 56.048 -0.089 0.000 1.185 263 H CB 2.098 31.787 29.762 -0.123 0.000 1.882 263 H HN 0.912 nan 8.280 nan 0.000 0.543 264 E N 2.371 122.277 120.200 -0.490 0.000 2.160 264 E HA -0.117 4.229 4.350 -0.007 0.000 0.195 264 E C 1.449 178.071 176.600 0.037 0.000 0.991 264 E CA 1.428 57.701 56.400 -0.212 0.000 0.810 264 E CB -0.192 29.343 29.700 -0.275 0.000 0.742 264 E HN 0.791 nan 8.360 nan 0.000 0.466 265 G N 0.583 109.573 108.800 0.317 0.000 2.598 265 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.215 265 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.215 265 G C 0.673 175.690 174.900 0.195 0.000 1.131 265 G CA -0.070 45.221 45.100 0.318 0.000 0.785 265 G HN 0.081 nan 8.290 nan 0.000 0.539 266 L N 1.508 122.834 121.223 0.171 0.000 2.265 266 L HA 0.267 4.603 4.340 -0.007 0.000 0.288 266 L C -0.916 175.990 176.870 0.060 0.000 1.058 266 L CA -1.696 53.202 54.840 0.096 0.000 0.809 266 L CB 1.973 44.079 42.059 0.079 0.000 1.179 266 L HN -0.033 nan 8.230 nan 0.000 0.429 267 P HA -0.015 nan 4.420 nan 0.000 0.229 267 P C -0.046 177.269 177.300 0.025 0.000 1.160 267 P CA 0.801 63.921 63.100 0.034 0.000 0.777 267 P CB 0.546 32.266 31.700 0.033 0.000 0.814 268 K N 0.207 120.622 120.400 0.025 0.000 2.482 268 K HA 0.437 4.753 4.320 -0.007 0.000 0.251 268 K C -2.819 173.793 176.600 0.019 0.000 0.936 268 K CA -2.356 53.943 56.287 0.019 0.000 0.791 268 K CB 2.208 34.718 32.500 0.016 0.000 1.213 268 K HN -0.219 nan 8.250 nan 0.000 0.428 269 P HA 0.011 nan 4.420 nan 0.000 0.266 269 P C -0.905 176.399 177.300 0.008 0.000 1.193 269 P CA 0.071 63.182 63.100 0.018 0.000 0.770 269 P CB 0.496 32.214 31.700 0.030 0.000 0.836 270 L N 1.938 123.153 121.223 -0.013 0.000 2.322 270 L HA 0.455 4.791 4.340 -0.007 0.000 0.279 270 L C 0.366 177.161 176.870 -0.124 0.000 1.036 270 L CA -0.301 54.510 54.840 -0.049 0.000 0.807 270 L CB 1.460 43.490 42.059 -0.047 0.000 1.226 270 L HN 0.261 nan 8.230 nan 0.000 0.433 271 T N 3.831 118.286 114.554 -0.164 0.000 2.786 271 T HA 0.702 5.048 4.350 -0.007 0.000 0.283 271 T C -0.478 174.098 174.700 -0.206 0.000 0.992 271 T CA -0.421 61.480 62.100 -0.330 0.000 0.954 271 T CB 1.256 69.949 68.868 -0.291 0.000 0.934 271 T HN 0.149 nan 8.240 nan 0.000 0.440 272 L N 3.369 124.454 121.223 -0.231 0.000 2.354 272 L HA 0.759 5.095 4.340 -0.007 0.000 0.264 272 L C 0.207 177.058 176.870 -0.032 0.000 1.008 272 L CA -0.919 53.862 54.840 -0.100 0.000 0.819 272 L CB 1.902 43.916 42.059 -0.075 0.000 1.339 272 L HN 0.607 nan 8.230 nan 0.000 0.420 273 R N -0.116 120.434 120.500 0.084 0.000 2.888 273 R HA 0.465 4.801 4.340 -0.007 0.000 0.264 273 R C -1.569 174.915 176.300 0.307 0.000 1.045 273 R CA -0.863 55.375 56.100 0.230 0.000 0.962 273 R CB 0.960 31.371 30.300 0.186 0.000 1.210 273 R HN 0.528 nan 8.270 nan 0.000 0.479 274 W N 2.185 123.607 121.300 0.204 0.000 2.251 274 W HA 0.138 4.795 4.660 -0.005 0.000 0.327 274 W C -0.851 175.712 176.519 0.073 0.000 1.361 274 W CA -0.046 57.386 57.345 0.144 0.000 1.234 274 W CB 0.574 30.114 29.460 0.134 0.000 1.212 274 W HN 0.602 nan 8.180 nan 0.000 0.557 275 E N 7.437 127.414 120.200 -0.371 0.000 2.121 275 E HA 0.220 4.566 4.350 -0.007 0.000 0.255 275 E C -1.804 174.282 176.600 -0.857 0.000 0.906 275 E CA -1.661 54.434 56.400 -0.507 0.000 0.745 275 E CB 0.584 30.176 29.700 -0.181 0.000 1.155 275 E HN 0.249 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.436 63.100 -1.106 0.000 0.800 276 P CB 0.000 31.031 31.700 -1.116 0.000 0.726