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 3b6u_1_A DATA FIRST_RESID 8 DATA SEQUENCE ESVRVVVRCR PMNGKEKAAS YDKVVDVDVK LGQVSVKNPK GTAHEMPKTF DATA SEQUENCE TFDAVYDWNA KQFELYDETF RPLVDSVLQG FNGTIFAYGQ TGTGKTYTME DATA SEQUENCE GIRGDPEKRG VIPNSFDHIF THISRSQNQQ YLVRASYLEI YQEEIRDLLS DATA SEQUENCE KDQTKRLELK ERPDTGVYVK DLSSFVTKSV KEIEHVMNVG NQNRSVGATN DATA SEQUENCE MNEHSSRSHA IFVITIECSE XXXXXENHIR VGKLNLVDLA GSXXXXXXXX DATA SEQUENCE XXERLKEATK INLSLSALGN VISALVDGXX XHIPYRDSKL TRLLQDSLGG DATA SEQUENCE NAKTVMVANV GPASYNVEET LTTLRYANRA KNIKNKPRVN E 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.603 176.600 0.005 0.000 1.382 8 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 8 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 9 S N 1.879 117.582 115.700 0.005 0.000 2.601 9 S HA 0.346 4.816 4.470 -0.000 0.000 0.271 9 S C 0.235 174.849 174.600 0.023 0.000 1.305 9 S CA -0.682 57.528 58.200 0.016 0.000 1.022 9 S CB 1.222 64.430 63.200 0.013 0.000 0.940 9 S HN 0.317 nan 8.310 nan 0.000 0.525 10 V N 4.511 124.451 119.914 0.043 0.000 2.557 10 V HA 0.100 4.220 4.120 -0.000 0.000 0.301 10 V C 0.974 177.096 176.094 0.046 0.000 1.026 10 V CA 0.133 62.470 62.300 0.061 0.000 1.137 10 V CB -0.428 31.456 31.823 0.102 0.000 0.917 10 V HN 0.769 nan 8.190 nan 0.000 0.484 11 R N 3.799 124.319 120.500 0.032 0.000 2.390 11 R HA 0.494 4.834 4.340 -0.000 0.000 0.291 11 R C -0.805 175.507 176.300 0.020 0.000 1.070 11 R CA -0.320 55.795 56.100 0.025 0.000 1.014 11 R CB 1.338 31.642 30.300 0.006 0.000 1.007 11 R HN 0.487 nan 8.270 nan 0.000 0.466 12 V N 3.796 123.743 119.914 0.056 0.000 2.483 12 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 12 V C -0.003 176.120 176.094 0.048 0.000 1.027 12 V CA -0.914 61.414 62.300 0.048 0.000 0.855 12 V CB 1.867 33.783 31.823 0.154 0.000 0.995 12 V HN 0.592 nan 8.190 nan 0.000 0.424 13 V N 3.236 123.116 119.914 -0.057 0.000 2.864 13 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 13 V C -0.634 175.330 176.094 -0.216 0.000 1.073 13 V CA -0.722 61.537 62.300 -0.069 0.000 0.956 13 V CB 2.144 34.008 31.823 0.068 0.000 1.023 13 V HN 0.487 nan 8.190 nan 0.000 0.435 14 V N 3.560 123.327 119.914 -0.245 0.000 2.555 14 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 14 V C -0.044 176.050 176.094 0.000 0.000 1.038 14 V CA -0.642 61.511 62.300 -0.246 0.000 0.887 14 V CB 1.724 33.281 31.823 -0.443 0.000 0.991 14 V HN 1.046 nan 8.190 nan 0.000 0.434 15 R N 2.690 123.211 120.500 0.035 0.000 2.513 15 R HA 0.599 4.939 4.340 -0.000 0.000 0.301 15 R C -1.343 175.008 176.300 0.085 0.000 0.968 15 R CA -0.343 55.818 56.100 0.103 0.000 0.872 15 R CB 1.471 31.840 30.300 0.115 0.000 1.177 15 R HN 0.789 nan 8.270 nan 0.000 0.444 16 C N 6.228 125.594 119.300 0.111 0.000 2.281 16 C HA 0.489 4.949 4.460 -0.000 0.000 0.325 16 C C 0.425 175.564 174.990 0.247 0.000 1.282 16 C CA -0.765 58.365 59.018 0.187 0.000 1.640 16 C CB 0.003 27.918 27.740 0.292 0.000 2.288 16 C HN 0.986 nan 8.230 nan 0.000 0.507 17 R N 5.535 126.146 120.500 0.186 0.000 2.707 17 R HA 0.548 4.888 4.340 -0.000 0.000 0.270 17 R C -2.675 173.753 176.300 0.214 0.000 1.083 17 R CA -0.856 55.333 56.100 0.148 0.000 1.182 17 R CB -0.354 29.968 30.300 0.037 0.000 1.084 17 R HN 0.400 nan 8.270 nan 0.000 0.528 18 P HA -0.007 nan 4.420 nan 0.000 0.272 18 P C -0.306 176.974 177.300 -0.033 0.000 1.230 18 P CA -0.063 63.081 63.100 0.073 0.000 0.788 18 P CB 0.489 32.219 31.700 0.051 0.000 0.949 19 M N 2.428 121.952 119.600 -0.127 0.000 2.252 19 M HA 0.035 4.515 4.480 -0.000 0.000 0.348 19 M C 0.776 177.037 176.300 -0.066 0.000 1.334 19 M CA 0.533 55.777 55.300 -0.093 0.000 1.071 19 M CB -0.496 32.023 32.600 -0.136 0.000 1.763 19 M HN 0.440 nan 8.290 nan 0.000 0.452 20 N N 1.628 120.305 118.700 -0.038 0.000 2.447 20 N HA 0.386 5.126 4.740 -0.000 0.000 0.271 20 N C 1.044 176.523 175.510 -0.052 0.000 1.226 20 N CA -0.218 52.806 53.050 -0.043 0.000 0.980 20 N CB 0.124 38.591 38.487 -0.032 0.000 1.206 20 N HN 0.587 nan 8.380 nan 0.000 0.558 21 G N -0.225 108.541 108.800 -0.056 0.000 2.440 21 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 21 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 21 G C 1.258 176.106 174.900 -0.085 0.000 1.154 21 G CA 0.651 45.711 45.100 -0.066 0.000 0.767 21 G HN 0.622 nan 8.290 nan 0.000 0.552 22 K N 0.140 120.492 120.400 -0.080 0.000 2.057 22 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 22 K C 2.521 179.017 176.600 -0.173 0.000 1.049 22 K CA 1.329 57.550 56.287 -0.110 0.000 0.931 22 K CB -0.100 32.352 32.500 -0.079 0.000 0.714 22 K HN 0.401 nan 8.250 nan 0.000 0.440 23 E N 0.436 120.577 120.200 -0.098 0.000 2.051 23 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 23 E C 1.921 178.388 176.600 -0.222 0.000 0.991 23 E CA 1.416 57.771 56.400 -0.074 0.000 0.799 23 E CB 0.073 29.857 29.700 0.140 0.000 0.748 23 E HN 0.194 nan 8.360 nan 0.000 0.449 24 K N 0.455 120.773 120.400 -0.137 0.000 2.032 24 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 24 K C 2.189 178.681 176.600 -0.180 0.000 1.048 24 K CA 1.185 57.391 56.287 -0.136 0.000 0.927 24 K CB -0.193 32.247 32.500 -0.099 0.000 0.712 24 K HN 0.066 nan 8.250 nan 0.000 0.441 25 A N 1.241 123.950 122.820 -0.185 0.000 1.978 25 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 25 A C 2.176 179.609 177.584 -0.251 0.000 1.170 25 A CA 1.856 53.784 52.037 -0.182 0.000 0.636 25 A CB -0.534 18.377 19.000 -0.149 0.000 0.810 25 A HN 0.351 nan 8.150 nan 0.000 0.448 26 A N -1.494 121.070 122.820 -0.426 0.000 2.251 26 A HA 0.398 4.718 4.320 -0.000 0.000 0.209 26 A C 1.118 178.387 177.584 -0.524 0.000 1.187 26 A CA 0.938 52.621 52.037 -0.590 0.000 0.823 26 A CB -0.596 17.758 19.000 -1.077 0.000 0.846 26 A HN 0.997 nan 8.150 nan 0.000 0.486 27 S N -1.360 114.132 115.700 -0.347 0.000 3.698 27 S HA -0.157 4.313 4.470 -0.000 0.000 0.338 27 S C -0.351 174.218 174.600 -0.052 0.000 1.089 27 S CA 0.616 58.718 58.200 -0.162 0.000 0.991 27 S CB -2.301 60.842 63.200 -0.095 0.000 0.909 27 S HN 0.573 nan 8.310 nan 0.000 0.485 28 Y N 2.293 122.573 120.300 -0.033 0.000 2.497 28 Y HA 0.274 4.823 4.550 -0.000 0.000 0.334 28 Y C 1.151 177.039 175.900 -0.020 0.000 1.199 28 Y CA -1.465 56.629 58.100 -0.009 0.000 1.425 28 Y CB 0.328 38.789 38.460 0.002 0.000 1.291 28 Y HN 0.213 nan 8.280 nan 0.000 0.562 29 D N 2.041 122.538 120.400 0.163 0.000 2.382 29 D HA 0.033 4.672 4.640 -0.000 0.000 0.245 29 D C -0.078 176.250 176.300 0.046 0.000 1.120 29 D CA -0.306 53.736 54.000 0.070 0.000 0.890 29 D CB 1.001 41.832 40.800 0.052 0.000 1.201 29 D HN 0.396 nan 8.370 nan 0.000 0.433 30 K N 1.271 121.666 120.400 -0.007 0.000 2.310 30 K HA 0.163 4.483 4.320 -0.000 0.000 0.290 30 K C 0.714 177.309 176.600 -0.009 0.000 1.077 30 K CA -0.344 55.913 56.287 -0.050 0.000 0.922 30 K CB 0.448 32.858 32.500 -0.151 0.000 1.057 30 K HN 0.289 nan 8.250 nan 0.000 0.479 31 V N 1.575 121.500 119.914 0.019 0.000 3.605 31 V HA 0.203 4.323 4.120 -0.000 0.000 0.284 31 V C 0.060 176.207 176.094 0.089 0.000 1.386 31 V CA -0.366 61.965 62.300 0.051 0.000 1.053 31 V CB 0.753 32.605 31.823 0.049 0.000 0.857 31 V HN 0.288 nan 8.190 nan 0.000 0.436 32 V N 2.639 122.617 119.914 0.107 0.000 2.370 32 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 32 V C -0.807 175.456 176.094 0.281 0.000 1.029 32 V CA -0.187 62.224 62.300 0.185 0.000 0.870 32 V CB 1.070 33.017 31.823 0.207 0.000 0.984 32 V HN 0.368 nan 8.190 nan 0.000 0.451 33 D N 3.077 123.631 120.400 0.256 0.000 2.198 33 D HA 0.653 5.292 4.640 -0.000 0.000 0.247 33 D C -0.657 175.766 176.300 0.206 0.000 1.010 33 D CA -0.154 54.017 54.000 0.286 0.000 0.880 33 D CB 2.376 43.290 40.800 0.190 0.000 1.209 33 D HN 0.276 nan 8.370 nan 0.000 0.451 34 V N 1.723 121.711 119.914 0.124 0.000 2.487 34 V HA 0.294 4.414 4.120 -0.000 0.000 0.298 34 V C -0.676 175.399 176.094 -0.032 0.000 1.028 34 V CA -0.784 61.511 62.300 -0.008 0.000 0.860 34 V CB 2.018 33.726 31.823 -0.192 0.000 0.991 34 V HN 0.436 nan 8.190 nan 0.000 0.427 35 D N 3.661 124.051 120.400 -0.016 0.000 2.464 35 D HA 0.306 4.946 4.640 -0.000 0.000 0.243 35 D C 0.756 177.019 176.300 -0.061 0.000 1.104 35 D CA -0.262 53.721 54.000 -0.028 0.000 0.883 35 D CB 2.002 42.803 40.800 0.001 0.000 1.050 35 D HN 0.208 nan 8.370 nan 0.000 0.524 36 V N 4.206 124.061 119.914 -0.098 0.000 2.490 36 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 36 V C 2.286 178.323 176.094 -0.095 0.000 1.061 36 V CA 1.254 63.475 62.300 -0.131 0.000 1.064 36 V CB -0.269 31.465 31.823 -0.148 0.000 0.670 36 V HN 0.425 nan 8.190 nan 0.000 0.461 37 K N 0.181 120.543 120.400 -0.064 0.000 2.057 37 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 37 K C 1.863 178.437 176.600 -0.043 0.000 1.050 37 K CA 1.279 57.537 56.287 -0.048 0.000 0.935 37 K CB -0.548 31.932 32.500 -0.033 0.000 0.715 37 K HN 0.396 nan 8.250 nan 0.000 0.439 38 L N -0.162 121.039 121.223 -0.036 0.000 2.591 38 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 38 L C 0.709 177.561 176.870 -0.031 0.000 1.133 38 L CA 0.278 55.100 54.840 -0.031 0.000 0.880 38 L CB -0.287 41.759 42.059 -0.022 0.000 1.033 38 L HN 0.341 nan 8.230 nan 0.000 0.450 39 G N 0.982 109.758 108.800 -0.040 0.000 2.295 39 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 39 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 39 G C -0.008 174.915 174.900 0.040 0.000 1.055 39 G CA 0.140 45.223 45.100 -0.027 0.000 0.922 39 G HN 0.467 nan 8.290 nan 0.000 0.503 40 Q N -1.518 118.307 119.800 0.043 0.000 2.348 40 Q HA 0.725 5.065 4.340 -0.000 0.000 0.271 40 Q C -0.464 175.627 176.000 0.151 0.000 1.067 40 Q CA -1.032 54.832 55.803 0.102 0.000 0.839 40 Q CB 3.025 31.793 28.738 0.050 0.000 1.354 40 Q HN 0.203 nan 8.270 nan 0.000 0.447 41 V N 0.995 121.066 119.914 0.261 0.000 2.656 41 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 41 V C -0.762 175.513 176.094 0.302 0.000 1.051 41 V CA -0.602 61.857 62.300 0.265 0.000 0.893 41 V CB 2.061 34.063 31.823 0.298 0.000 0.999 41 V HN 0.715 nan 8.190 nan 0.000 0.426 42 S N 2.724 118.562 115.700 0.230 0.000 2.561 42 S HA 0.651 5.121 4.470 -0.000 0.000 0.303 42 S C -0.639 174.081 174.600 0.200 0.000 1.110 42 S CA -0.531 57.789 58.200 0.200 0.000 1.034 42 S CB 1.902 65.178 63.200 0.128 0.000 1.010 42 S HN 0.459 nan 8.310 nan 0.000 0.482 43 V N 5.029 125.070 119.914 0.210 0.000 2.334 43 V HA 0.385 4.505 4.120 -0.000 0.000 0.281 43 V C 0.148 176.318 176.094 0.126 0.000 1.016 43 V CA -0.797 61.607 62.300 0.173 0.000 0.832 43 V CB 0.899 32.843 31.823 0.203 0.000 0.999 43 V HN 0.842 nan 8.190 nan 0.000 0.439 44 K N 3.190 123.651 120.400 0.102 0.000 2.098 44 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 44 K C -0.233 176.411 176.600 0.073 0.000 0.973 44 K CA -0.818 55.518 56.287 0.082 0.000 0.898 44 K CB 1.461 34.005 32.500 0.074 0.000 1.057 44 K HN 0.431 nan 8.250 nan 0.000 0.447 45 N N 1.979 120.724 118.700 0.074 0.000 2.488 45 N HA 0.098 4.837 4.740 -0.000 0.000 0.274 45 N C -1.841 173.698 175.510 0.047 0.000 1.111 45 N CA -1.813 51.280 53.050 0.071 0.000 0.974 45 N CB 1.113 39.671 38.487 0.118 0.000 1.089 45 N HN 0.401 nan 8.380 nan 0.000 0.465 46 P HA -0.075 nan 4.420 nan 0.000 0.219 46 P C 0.551 177.847 177.300 -0.006 0.000 1.146 46 P CA 1.371 64.477 63.100 0.011 0.000 0.808 46 P CB 0.332 32.035 31.700 0.005 0.000 0.779 47 K N -1.073 119.305 120.400 -0.037 0.000 2.365 47 K HA 0.180 4.500 4.320 -0.000 0.000 0.199 47 K C 1.172 177.787 176.600 0.026 0.000 1.045 47 K CA 0.587 56.835 56.287 -0.065 0.000 0.962 47 K CB -0.456 31.875 32.500 -0.282 0.000 0.759 47 K HN 0.210 nan 8.250 nan 0.000 0.469 48 G N 0.566 109.400 108.800 0.057 0.000 2.728 48 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.294 48 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.294 48 G C 0.620 175.573 174.900 0.089 0.000 1.342 48 G CA -0.108 45.030 45.100 0.064 0.000 0.866 48 G HN 0.150 nan 8.290 nan 0.000 0.534 49 T N -2.199 112.393 114.554 0.062 0.000 3.072 49 T HA 0.341 4.691 4.350 -0.000 0.000 0.266 49 T C 2.370 177.098 174.700 0.047 0.000 1.127 49 T CA 1.837 63.967 62.100 0.049 0.000 1.107 49 T CB -0.046 68.841 68.868 0.031 0.000 0.910 49 T HN 2.053 nan 8.240 nan 0.000 0.513 50 A N 0.253 123.109 122.820 0.060 0.000 2.209 50 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 50 A C 2.117 179.753 177.584 0.087 0.000 1.158 50 A CA 1.011 53.082 52.037 0.057 0.000 0.742 50 A CB -0.761 18.271 19.000 0.053 0.000 0.790 50 A HN 0.759 nan 8.150 nan 0.000 0.472 51 H N -1.409 117.666 119.070 0.008 0.000 2.426 51 H HA 0.310 4.865 4.556 -0.000 0.000 0.286 51 H C -0.083 175.249 175.328 0.007 0.000 0.990 51 H CA 1.028 57.081 56.048 0.008 0.000 1.237 51 H CB 0.629 30.397 29.762 0.010 0.000 1.466 51 H HN 0.526 nan 8.280 nan 0.000 0.525 52 E N 0.471 120.695 120.200 0.040 0.000 2.380 52 E HA 0.227 4.577 4.350 -0.000 0.000 0.281 52 E C -1.061 175.558 176.600 0.032 0.000 0.999 52 E CA -0.737 55.658 56.400 -0.008 0.000 0.800 52 E CB 1.925 31.652 29.700 0.044 0.000 1.228 52 E HN 0.015 nan 8.360 nan 0.000 0.436 53 M N 3.219 122.822 119.600 0.005 0.000 2.242 53 M HA 0.323 4.803 4.480 -0.000 0.000 0.344 53 M C -2.137 174.175 176.300 0.020 0.000 1.140 53 M CA -2.502 52.802 55.300 0.008 0.000 1.160 53 M CB -0.402 32.190 32.600 -0.014 0.000 1.491 53 M HN 0.376 nan 8.290 nan 0.000 0.459 54 P HA 0.068 nan 4.420 nan 0.000 0.269 54 P C -0.802 176.506 177.300 0.012 0.000 1.215 54 P CA -0.070 63.055 63.100 0.041 0.000 0.780 54 P CB 0.285 32.015 31.700 0.050 0.000 0.898 55 K N 1.819 122.246 120.400 0.044 0.000 2.285 55 K HA 0.359 4.679 4.320 -0.000 0.000 0.286 55 K C 0.017 176.586 176.600 -0.052 0.000 1.072 55 K CA -0.004 56.266 56.287 -0.028 0.000 0.913 55 K CB 0.117 32.692 32.500 0.126 0.000 1.067 55 K HN 0.369 nan 8.250 nan 0.000 0.479 56 T N 3.676 118.060 114.554 -0.284 0.000 2.829 56 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 56 T C -0.471 173.955 174.700 -0.457 0.000 0.999 56 T CA -0.490 61.510 62.100 -0.167 0.000 0.983 56 T CB 0.423 69.242 68.868 -0.081 0.000 0.968 56 T HN 0.246 nan 8.240 nan 0.000 0.446 57 F N 0.677 120.617 119.950 -0.017 0.000 2.563 57 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 57 F C 0.599 176.224 175.800 -0.291 0.000 1.076 57 F CA -0.990 56.905 58.000 -0.174 0.000 0.921 57 F CB 2.224 41.158 39.000 -0.110 0.000 1.209 57 F HN 0.319 nan 8.300 nan 0.000 0.462 58 T N 2.536 116.874 114.554 -0.359 0.000 2.807 58 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 58 T C -1.061 173.250 174.700 -0.649 0.000 0.993 58 T CA -0.444 61.461 62.100 -0.325 0.000 0.970 58 T CB 0.793 69.550 68.868 -0.185 0.000 0.950 58 T HN 0.251 nan 8.240 nan 0.000 0.441 59 F N 0.189 120.150 119.950 0.019 0.000 2.691 59 F HA 0.409 4.936 4.527 -0.000 0.000 0.334 59 F C 1.368 177.146 175.800 -0.037 0.000 1.107 59 F CA -1.214 56.784 58.000 -0.003 0.000 0.991 59 F CB 1.002 39.998 39.000 -0.007 0.000 1.400 59 F HN 0.417 nan 8.300 nan 0.000 0.503 60 D N 0.385 120.890 120.400 0.175 0.000 2.178 60 D HA 0.147 4.786 4.640 -0.000 0.000 0.202 60 D C 0.232 176.531 176.300 -0.002 0.000 0.974 60 D CA 1.285 55.318 54.000 0.055 0.000 0.841 60 D CB 0.225 41.050 40.800 0.042 0.000 0.953 60 D HN 0.404 nan 8.370 nan 0.000 0.478 61 A N -0.181 122.631 122.820 -0.014 0.000 2.612 61 A HA 0.542 4.862 4.320 -0.000 0.000 0.293 61 A C -1.173 176.254 177.584 -0.262 0.000 1.075 61 A CA -0.679 51.241 52.037 -0.195 0.000 0.680 61 A CB 1.740 20.585 19.000 -0.258 0.000 1.279 61 A HN -0.006 nan 8.150 nan 0.000 0.411 62 V N -1.637 117.978 119.914 -0.499 0.000 2.841 62 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 62 V C -1.662 174.001 176.094 -0.719 0.000 1.090 62 V CA -0.885 61.175 62.300 -0.399 0.000 0.930 62 V CB 1.423 33.165 31.823 -0.135 0.000 1.014 62 V HN 0.891 nan 8.190 nan 0.000 0.425 63 Y N 2.667 122.896 120.300 -0.118 0.000 2.346 63 Y HA 0.642 5.192 4.550 -0.000 0.000 0.332 63 Y C 0.008 175.782 175.900 -0.211 0.000 0.985 63 Y CA -0.825 57.185 58.100 -0.149 0.000 1.112 63 Y CB 1.618 40.014 38.460 -0.107 0.000 1.170 63 Y HN 1.012 nan 8.280 nan 0.000 0.447 64 D N 0.402 120.652 120.400 -0.250 0.000 2.478 64 D HA 0.026 4.666 4.640 -0.000 0.000 0.269 64 D C 0.818 176.853 176.300 -0.440 0.000 1.232 64 D CA -0.827 52.782 54.000 -0.651 0.000 1.059 64 D CB 0.310 40.315 40.800 -1.324 0.000 1.104 64 D HN 0.595 nan 8.370 nan 0.000 0.566 65 W N -1.044 120.287 121.300 0.052 0.000 2.468 65 W HA 0.061 4.720 4.660 -0.000 0.000 0.262 65 W C 0.859 177.396 176.519 0.029 0.000 1.241 65 W CA 0.208 57.571 57.345 0.030 0.000 1.232 65 W CB -0.874 28.593 29.460 0.012 0.000 1.124 65 W HN 0.103 nan 8.180 nan 0.000 0.597 66 N N 0.755 119.395 118.700 -0.101 0.000 2.254 66 N HA 0.169 4.909 4.740 -0.000 0.000 0.190 66 N C 0.372 175.877 175.510 -0.007 0.000 1.107 66 N CA 0.598 53.656 53.050 0.013 0.000 0.869 66 N CB -0.077 38.413 38.487 0.006 0.000 0.983 66 N HN 0.107 nan 8.380 nan 0.000 0.487 67 A N 1.435 124.239 122.820 -0.027 0.000 2.488 67 A HA 0.163 4.483 4.320 -0.000 0.000 0.249 67 A C 0.460 178.059 177.584 0.026 0.000 1.083 67 A CA 0.099 52.152 52.037 0.027 0.000 0.768 67 A CB 0.354 19.422 19.000 0.114 0.000 1.017 67 A HN 0.066 nan 8.150 nan 0.000 0.496 68 K N 1.681 122.086 120.400 0.009 0.000 2.087 68 K HA 0.200 4.519 4.320 -0.000 0.000 0.255 68 K C 0.705 177.283 176.600 -0.035 0.000 0.988 68 K CA -0.877 55.398 56.287 -0.020 0.000 0.915 68 K CB 0.749 33.213 32.500 -0.059 0.000 1.043 68 K HN 0.719 nan 8.250 nan 0.000 0.457 69 Q N 0.650 120.406 119.800 -0.073 0.000 2.112 69 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 69 Q C 1.709 177.835 176.000 0.210 0.000 0.987 69 Q CA 1.901 57.700 55.803 -0.006 0.000 0.858 69 Q CB -0.197 28.478 28.738 -0.106 0.000 0.905 69 Q HN 0.564 nan 8.270 nan 0.000 0.420 70 F N 0.979 120.936 119.950 0.010 0.000 2.325 70 F HA -0.023 4.503 4.527 -0.000 0.000 0.299 70 F C 2.332 178.157 175.800 0.043 0.000 1.090 70 F CA 0.378 58.405 58.000 0.044 0.000 1.392 70 F CB -0.710 38.295 39.000 0.010 0.000 1.053 70 F HN 0.229 nan 8.300 nan 0.000 0.521 71 E N 0.549 120.850 120.200 0.168 0.000 2.031 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 71 E C 2.203 178.771 176.600 -0.052 0.000 0.994 71 E CA 1.102 57.546 56.400 0.074 0.000 0.800 71 E CB -0.139 29.602 29.700 0.069 0.000 0.752 71 E HN 0.211 nan 8.360 nan 0.000 0.447 72 L N 0.208 121.258 121.223 -0.288 0.000 2.042 72 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 72 L C 2.387 178.958 176.870 -0.498 0.000 1.076 72 L CA 1.733 56.149 54.840 -0.706 0.000 0.749 72 L CB -0.831 40.742 42.059 -0.810 0.000 0.893 72 L HN 0.279 nan 8.230 nan 0.000 0.432 73 Y N 0.688 120.933 120.300 -0.091 0.000 2.089 73 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 73 Y C 2.443 178.333 175.900 -0.016 0.000 1.139 73 Y CA 2.021 60.181 58.100 0.101 0.000 1.123 73 Y CB -0.194 38.359 38.460 0.155 0.000 0.980 73 Y HN 0.215 nan 8.280 nan 0.000 0.493 74 D N -0.275 120.196 120.400 0.117 0.000 2.178 74 D HA -0.166 4.474 4.640 -0.000 0.000 0.202 74 D C 1.993 178.259 176.300 -0.056 0.000 0.974 74 D CA 1.455 55.478 54.000 0.038 0.000 0.841 74 D CB -0.211 40.628 40.800 0.065 0.000 0.953 74 D HN 0.599 nan 8.370 nan 0.000 0.478 75 E N -0.489 119.665 120.200 -0.076 0.000 2.060 75 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 75 E C 1.204 177.725 176.600 -0.132 0.000 0.974 75 E CA 0.983 57.347 56.400 -0.059 0.000 0.808 75 E CB 0.389 30.114 29.700 0.042 0.000 0.768 75 E HN 0.070 nan 8.360 nan 0.000 0.453 76 T N -0.427 113.953 114.554 -0.290 0.000 3.071 76 T HA 0.079 4.428 4.350 -0.000 0.000 0.239 76 T C 1.223 175.713 174.700 -0.350 0.000 0.997 76 T CA 0.095 61.977 62.100 -0.363 0.000 1.134 76 T CB -0.134 68.418 68.868 -0.526 0.000 0.928 76 T HN 0.061 nan 8.240 nan 0.000 0.453 77 F N 1.844 121.591 119.950 -0.338 0.000 2.293 77 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 77 F C 2.404 177.870 175.800 -0.556 0.000 1.089 77 F CA -0.026 57.688 58.000 -0.478 0.000 1.377 77 F CB -0.620 38.006 39.000 -0.625 0.000 1.051 77 F HN -0.010 nan 8.300 nan 0.000 0.511 78 R N 0.970 121.155 120.500 -0.525 0.000 2.083 78 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 78 R C -0.714 175.586 176.300 -0.001 0.000 1.137 78 R CA 1.862 57.814 56.100 -0.247 0.000 0.951 78 R CB -1.524 28.679 30.300 -0.162 0.000 0.851 78 R HN 0.122 nan 8.270 nan 0.000 0.434 79 P HA -0.186 nan 4.420 nan 0.000 0.218 79 P C 1.455 178.747 177.300 -0.012 0.000 1.148 79 P CA 0.865 63.956 63.100 -0.014 0.000 0.822 79 P CB -0.245 31.430 31.700 -0.042 0.000 0.784 80 L N -0.016 121.196 121.223 -0.019 0.000 2.017 80 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 80 L C 2.108 178.979 176.870 0.003 0.000 1.073 80 L CA 2.058 56.893 54.840 -0.008 0.000 0.745 80 L CB -1.220 40.853 42.059 0.024 0.000 0.894 80 L HN -0.117 nan 8.230 nan 0.000 0.432 81 V N 0.468 120.387 119.914 0.008 0.000 2.343 81 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 81 V C 2.379 178.424 176.094 -0.082 0.000 1.051 81 V CA 1.768 64.041 62.300 -0.044 0.000 1.036 81 V CB -0.697 31.104 31.823 -0.037 0.000 0.654 81 V HN 0.387 nan 8.190 nan 0.000 0.451 82 D N 0.393 120.824 120.400 0.052 0.000 2.133 82 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 82 D C 2.445 178.770 176.300 0.042 0.000 1.001 82 D CA 1.948 55.983 54.000 0.058 0.000 0.844 82 D CB -0.302 40.568 40.800 0.116 0.000 0.944 82 D HN 0.411 nan 8.370 nan 0.000 0.447 83 S N -0.225 115.508 115.700 0.056 0.000 2.368 83 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 83 S C 2.342 177.082 174.600 0.233 0.000 1.030 83 S CA 0.797 59.086 58.200 0.148 0.000 0.999 83 S CB -0.259 62.916 63.200 -0.042 0.000 0.844 83 S HN 0.112 nan 8.310 nan 0.000 0.459 84 V N 2.115 122.093 119.914 0.107 0.000 2.407 84 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 84 V C 2.115 178.232 176.094 0.038 0.000 1.055 84 V CA 1.391 63.740 62.300 0.082 0.000 1.049 84 V CB -0.809 31.034 31.823 0.033 0.000 0.662 84 V HN 0.414 nan 8.190 nan 0.000 0.455 85 L N -0.451 120.743 121.223 -0.048 0.000 2.265 85 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 85 L C 2.359 179.277 176.870 0.081 0.000 1.117 85 L CA 1.420 56.206 54.840 -0.089 0.000 0.782 85 L CB -0.386 41.406 42.059 -0.446 0.000 0.914 85 L HN 0.417 nan 8.230 nan 0.000 0.441 86 Q N -0.950 118.912 119.800 0.104 0.000 2.319 86 Q HA 0.167 4.506 4.340 -0.000 0.000 0.202 86 Q C 1.274 177.278 176.000 0.008 0.000 0.896 86 Q CA 0.515 56.388 55.803 0.116 0.000 0.942 86 Q CB 0.873 29.732 28.738 0.201 0.000 1.083 86 Q HN 0.498 nan 8.270 nan 0.000 0.510 87 G N 0.091 108.897 108.800 0.010 0.000 2.163 87 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 87 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 87 G C -0.221 174.590 174.900 -0.148 0.000 0.991 87 G CA -0.640 44.404 45.100 -0.093 0.000 0.653 87 G HN 0.211 nan 8.290 nan 0.000 0.518 88 F N 1.585 121.541 119.950 0.010 0.000 2.371 88 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 88 F C 0.934 176.741 175.800 0.011 0.000 1.107 88 F CA -0.886 57.120 58.000 0.011 0.000 1.137 88 F CB 0.618 39.626 39.000 0.013 0.000 1.214 88 F HN -0.093 nan 8.300 nan 0.000 0.536 89 N N 0.977 119.812 118.700 0.224 0.000 2.530 89 N HA 0.412 5.152 4.740 -0.000 0.000 0.273 89 N C -0.076 175.519 175.510 0.142 0.000 1.173 89 N CA -0.038 53.098 53.050 0.143 0.000 0.967 89 N CB 1.286 39.833 38.487 0.101 0.000 1.109 89 N HN 0.797 nan 8.380 nan 0.000 0.453 90 G N -0.137 108.724 108.800 0.102 0.000 2.638 90 G HA2 0.565 4.525 3.960 -0.000 0.000 0.302 90 G HA3 0.565 4.525 3.960 -0.000 0.000 0.302 90 G C -1.101 173.850 174.900 0.085 0.000 1.365 90 G CA -0.350 44.798 45.100 0.080 0.000 0.987 90 G HN 0.347 nan 8.290 nan 0.000 0.495 91 T N 1.369 115.983 114.554 0.100 0.000 2.886 91 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 91 T C -0.544 174.246 174.700 0.150 0.000 1.012 91 T CA -0.219 61.964 62.100 0.137 0.000 0.982 91 T CB 1.376 70.350 68.868 0.176 0.000 1.018 91 T HN 0.399 nan 8.240 nan 0.000 0.451 92 I N 4.234 124.883 120.570 0.131 0.000 2.447 92 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 92 I C -0.920 175.297 176.117 0.166 0.000 1.023 92 I CA -1.022 60.323 61.300 0.075 0.000 1.083 92 I CB 1.175 39.117 38.000 -0.096 0.000 1.245 92 I HN 0.629 nan 8.210 nan 0.000 0.434 93 F N 4.777 124.764 119.950 0.062 0.000 2.532 93 F HA 0.946 5.473 4.527 -0.000 0.000 0.321 93 F C -0.520 175.348 175.800 0.113 0.000 1.089 93 F CA -1.000 57.052 58.000 0.087 0.000 0.926 93 F CB 1.392 40.462 39.000 0.116 0.000 1.168 93 F HN 0.374 nan 8.300 nan 0.000 0.459 94 A N 3.550 126.518 122.820 0.246 0.000 2.288 94 A HA 0.664 4.984 4.320 -0.000 0.000 0.320 94 A C -2.069 175.691 177.584 0.293 0.000 1.217 94 A CA -0.642 51.492 52.037 0.162 0.000 0.840 94 A CB 0.477 19.533 19.000 0.092 0.000 1.179 94 A HN 0.955 nan 8.150 nan 0.000 0.504 95 Y N 1.517 121.886 120.300 0.114 0.000 2.477 95 Y HA 0.631 5.180 4.550 -0.000 0.000 0.347 95 Y C 0.245 176.157 175.900 0.019 0.000 0.981 95 Y CA 0.603 58.776 58.100 0.122 0.000 1.033 95 Y CB 2.008 40.595 38.460 0.211 0.000 1.245 95 Y HN 1.480 nan 8.280 nan 0.000 0.455 96 G N 3.897 112.300 108.800 -0.661 0.000 2.369 96 G HA2 0.031 3.990 3.960 -0.000 0.000 0.293 96 G HA3 0.031 3.990 3.960 -0.000 0.000 0.293 96 G C -1.826 172.884 174.900 -0.318 0.000 1.301 96 G CA -1.068 43.808 45.100 -0.375 0.000 0.913 96 G HN 0.791 nan 8.290 nan 0.000 0.540 97 Q N 0.039 119.733 119.800 -0.176 0.000 2.361 97 Q HA 0.401 4.741 4.340 -0.000 0.000 0.276 97 Q C 0.473 176.417 176.000 -0.094 0.000 1.022 97 Q CA 0.377 56.104 55.803 -0.127 0.000 0.898 97 Q CB 0.230 28.926 28.738 -0.069 0.000 1.246 97 Q HN 0.589 nan 8.270 nan 0.000 0.410 98 T N 3.029 117.532 114.554 -0.084 0.000 2.891 98 T HA 0.193 4.543 4.350 -0.000 0.000 0.296 98 T C 0.976 175.661 174.700 -0.025 0.000 1.025 98 T CA 0.962 63.031 62.100 -0.053 0.000 1.149 98 T CB 0.117 68.957 68.868 -0.046 0.000 1.007 98 T HN 0.971 nan 8.240 nan 0.000 0.528 99 G N 2.483 111.274 108.800 -0.015 0.000 2.175 99 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 99 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 99 G C 1.001 175.901 174.900 0.000 0.000 0.982 99 G CA 0.751 45.849 45.100 -0.003 0.000 0.641 99 G HN 1.002 nan 8.290 nan 0.000 0.527 100 T N -2.416 112.138 114.554 -0.001 0.000 3.054 100 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 100 T C 2.055 176.772 174.700 0.028 0.000 1.092 100 T CA 1.724 63.831 62.100 0.011 0.000 1.121 100 T CB 0.480 69.351 68.868 0.005 0.000 0.912 100 T HN 2.144 nan 8.240 nan 0.000 0.489 101 G N 0.980 109.805 108.800 0.041 0.000 2.161 101 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.140 101 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.140 101 G C 0.622 175.595 174.900 0.122 0.000 1.040 101 G CA 0.089 45.246 45.100 0.096 0.000 0.735 101 G HN 0.435 nan 8.290 nan 0.000 0.496 102 K N -0.126 120.317 120.400 0.072 0.000 2.002 102 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 102 K C 2.540 179.179 176.600 0.066 0.000 1.048 102 K CA 1.975 58.300 56.287 0.063 0.000 0.930 102 K CB -0.263 32.260 32.500 0.038 0.000 0.714 102 K HN 0.278 nan 8.250 nan 0.000 0.438 103 T N 0.454 115.050 114.554 0.070 0.000 2.777 103 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 103 T C 1.594 176.336 174.700 0.069 0.000 1.040 103 T CA 1.169 63.306 62.100 0.061 0.000 1.141 103 T CB -0.423 68.481 68.868 0.060 0.000 0.868 103 T HN 0.235 nan 8.240 nan 0.000 0.444 104 Y N 2.186 122.482 120.300 -0.006 0.000 2.114 104 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 104 Y C 2.610 178.502 175.900 -0.014 0.000 1.165 104 Y CA 1.692 59.786 58.100 -0.010 0.000 1.148 104 Y CB -0.823 37.637 38.460 -0.001 0.000 0.972 104 Y HN 0.148 nan 8.280 nan 0.000 0.504 105 T N 0.425 115.010 114.554 0.051 0.000 2.737 105 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 105 T C 1.867 176.488 174.700 -0.131 0.000 1.038 105 T CA 1.697 63.783 62.100 -0.024 0.000 1.144 105 T CB -0.152 68.763 68.868 0.079 0.000 0.866 105 T HN 0.220 nan 8.240 nan 0.000 0.434 106 M N 0.830 120.363 119.600 -0.112 0.000 2.115 106 M HA 0.124 4.604 4.480 -0.000 0.000 0.261 106 M C 2.342 178.519 176.300 -0.204 0.000 1.079 106 M CA 1.432 56.632 55.300 -0.166 0.000 1.143 106 M CB -1.083 31.467 32.600 -0.083 0.000 1.332 106 M HN 0.305 nan 8.290 nan 0.000 0.421 107 E N -0.589 119.520 120.200 -0.151 0.000 2.075 107 E HA 0.181 4.531 4.350 -0.000 0.000 0.190 107 E C 1.033 177.516 176.600 -0.195 0.000 0.969 107 E CA 0.784 57.087 56.400 -0.163 0.000 0.815 107 E CB 0.321 29.976 29.700 -0.074 0.000 0.776 107 E HN 0.456 nan 8.360 nan 0.000 0.457 108 G N 0.657 109.321 108.800 -0.225 0.000 2.598 108 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 108 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 108 G C -0.258 174.553 174.900 -0.148 0.000 1.302 108 G CA -0.009 44.884 45.100 -0.346 0.000 0.903 108 G HN 0.302 nan 8.290 nan 0.000 0.575 109 I N 1.250 121.743 120.570 -0.128 0.000 2.447 109 I HA 0.604 4.774 4.170 -0.000 0.000 0.287 109 I C 1.631 177.725 176.117 -0.039 0.000 1.023 109 I CA -0.282 61.002 61.300 -0.026 0.000 1.083 109 I CB 1.428 39.457 38.000 0.048 0.000 1.245 109 I HN 1.030 nan 8.210 nan 0.000 0.434 110 R N 4.579 125.065 120.500 -0.024 0.000 2.070 110 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 110 R C 1.962 178.256 176.300 -0.010 0.000 1.137 110 R CA 1.798 57.887 56.100 -0.019 0.000 0.945 110 R CB -1.738 28.558 30.300 -0.007 0.000 0.845 110 R HN 0.900 nan 8.270 nan 0.000 0.430 111 G N 0.325 109.124 108.800 -0.003 0.000 2.479 111 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 111 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 111 G C 0.411 175.309 174.900 -0.002 0.000 1.115 111 G CA 0.787 45.887 45.100 0.000 0.000 0.757 111 G HN 0.587 nan 8.290 nan 0.000 0.560 112 D N -0.548 119.846 120.400 -0.011 0.000 2.392 112 D HA 0.340 4.980 4.640 -0.000 0.000 0.228 112 D C -1.566 174.713 176.300 -0.036 0.000 1.074 112 D CA -2.541 51.446 54.000 -0.021 0.000 0.838 112 D CB 1.955 42.740 40.800 -0.025 0.000 1.067 112 D HN -0.101 nan 8.370 nan 0.000 0.511 113 P HA -0.140 nan 4.420 nan 0.000 0.216 113 P C 0.846 178.129 177.300 -0.029 0.000 1.150 113 P CA 1.069 64.192 63.100 0.038 0.000 0.843 113 P CB 0.341 32.095 31.700 0.090 0.000 0.787 114 E N -0.470 119.606 120.200 -0.207 0.000 2.333 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 114 E C 1.346 177.635 176.600 -0.519 0.000 1.007 114 E CA 0.828 56.864 56.400 -0.607 0.000 0.845 114 E CB -0.196 29.264 29.700 -0.399 0.000 0.766 114 E HN 0.382 nan 8.360 nan 0.000 0.507 115 K N 0.388 120.634 120.400 -0.256 0.000 2.358 115 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 115 K C 0.068 176.514 176.600 -0.257 0.000 1.025 115 K CA -0.236 55.922 56.287 -0.215 0.000 1.104 115 K CB 0.547 33.005 32.500 -0.071 0.000 0.855 115 K HN -0.138 nan 8.250 nan 0.000 0.531 116 R N 1.358 121.758 120.500 -0.165 0.000 2.570 116 R HA 0.058 4.398 4.340 -0.000 0.000 0.277 116 R C 0.721 176.928 176.300 -0.155 0.000 1.039 116 R CA 0.065 56.091 56.100 -0.123 0.000 1.065 116 R CB 0.059 30.349 30.300 -0.016 0.000 0.964 116 R HN 0.157 nan 8.270 nan 0.000 0.428 117 G N 0.307 108.973 108.800 -0.223 0.000 2.543 117 G HA2 0.156 4.115 3.960 -0.000 0.000 0.290 117 G HA3 0.156 4.115 3.960 -0.000 0.000 0.290 117 G C 0.855 175.637 174.900 -0.196 0.000 1.310 117 G CA -0.466 44.498 45.100 -0.226 0.000 1.025 117 G HN 0.392 nan 8.290 nan 0.000 0.502 118 V N -0.010 119.768 119.914 -0.226 0.000 2.392 118 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 118 V C 2.628 178.524 176.094 -0.329 0.000 1.059 118 V CA 1.903 64.054 62.300 -0.248 0.000 1.051 118 V CB -0.736 30.626 31.823 -0.769 0.000 0.658 118 V HN 0.587 nan 8.190 nan 0.000 0.455 119 I N 1.143 121.441 120.570 -0.455 0.000 2.090 119 I HA -0.116 4.054 4.170 -0.000 0.000 0.236 119 I C 0.080 175.456 176.117 -1.235 0.000 1.064 119 I CA 2.006 62.871 61.300 -0.724 0.000 1.324 119 I CB -1.772 35.816 38.000 -0.686 0.000 1.044 119 I HN 0.344 nan 8.210 nan 0.000 0.399 120 P HA -0.124 nan 4.420 nan 0.000 0.218 120 P C 0.887 177.869 177.300 -0.530 0.000 1.149 120 P CA 1.592 64.149 63.100 -0.905 0.000 0.817 120 P CB -0.269 31.218 31.700 -0.354 0.000 0.785 121 N N 0.309 118.755 118.700 -0.424 0.000 2.166 121 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 121 N C 2.000 177.236 175.510 -0.457 0.000 1.019 121 N CA 1.802 54.571 53.050 -0.468 0.000 0.856 121 N CB -0.972 37.144 38.487 -0.618 0.000 0.993 121 N HN 0.286 nan 8.380 nan 0.000 0.426 122 S N 0.408 115.945 115.700 -0.273 0.000 2.382 122 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 122 S C 1.870 176.501 174.600 0.052 0.000 1.027 122 S CA 0.673 58.861 58.200 -0.019 0.000 0.991 122 S CB -0.590 62.602 63.200 -0.013 0.000 0.823 122 S HN 0.111 nan 8.310 nan 0.000 0.469 123 F N 2.635 122.566 119.950 -0.032 0.000 2.095 123 F HA -0.004 4.524 4.527 0.001 0.000 0.298 123 F C 2.625 178.508 175.800 0.139 0.000 1.104 123 F CA 0.582 58.633 58.000 0.085 0.000 1.232 123 F CB -1.445 37.596 39.000 0.068 0.000 0.987 123 F HN 0.264 nan 8.300 nan 0.000 0.475 124 D N -0.731 119.800 120.400 0.219 0.000 2.084 124 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 124 D C 2.265 178.643 176.300 0.129 0.000 0.990 124 D CA 1.538 55.609 54.000 0.118 0.000 0.826 124 D CB -0.465 40.308 40.800 -0.044 0.000 0.971 124 D HN 0.486 nan 8.370 nan 0.000 0.453 125 H N 0.037 119.073 119.070 -0.057 0.000 2.290 125 H HA -0.119 4.436 4.556 -0.000 0.000 0.298 125 H C 2.586 177.917 175.328 0.004 0.000 1.087 125 H CA 1.457 57.492 56.048 -0.021 0.000 1.291 125 H CB -0.093 29.680 29.762 0.019 0.000 1.369 125 H HN 0.112 nan 8.280 nan 0.000 0.492 126 I N 0.058 120.576 120.570 -0.086 0.000 2.127 126 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 126 I C 2.072 178.010 176.117 -0.298 0.000 1.075 126 I CA 1.361 62.464 61.300 -0.328 0.000 1.334 126 I CB -0.341 37.400 38.000 -0.432 0.000 1.040 126 I HN 0.223 nan 8.210 nan 0.000 0.405 127 F N 0.536 120.490 119.950 0.006 0.000 2.259 127 F HA -0.154 4.373 4.527 0.000 0.000 0.298 127 F C 2.669 178.476 175.800 0.013 0.000 1.088 127 F CA 1.356 59.354 58.000 -0.003 0.000 1.358 127 F CB -1.047 37.953 39.000 -0.001 0.000 1.040 127 F HN -0.009 nan 8.300 nan 0.000 0.505 128 T N -1.920 112.739 114.554 0.175 0.000 2.777 128 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 128 T C 1.731 176.488 174.700 0.094 0.000 1.040 128 T CA 1.758 63.928 62.100 0.116 0.000 1.141 128 T CB -0.566 68.356 68.868 0.090 0.000 0.868 128 T HN 0.380 nan 8.240 nan 0.000 0.444 129 H N 1.041 120.121 119.070 0.017 0.000 2.289 129 H HA -0.029 4.526 4.556 -0.000 0.000 0.296 129 H C 2.050 177.314 175.328 -0.106 0.000 1.091 129 H CA 1.720 57.751 56.048 -0.028 0.000 1.274 129 H CB -0.425 29.305 29.762 -0.053 0.000 1.364 129 H HN 0.300 nan 8.280 nan 0.000 0.490 130 I N 0.181 120.706 120.570 -0.075 0.000 2.226 130 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 130 I C 2.705 178.829 176.117 0.011 0.000 1.100 130 I CA 1.427 62.644 61.300 -0.139 0.000 1.374 130 I CB -0.459 37.427 38.000 -0.190 0.000 1.057 130 I HN 0.481 nan 8.210 nan 0.000 0.413 131 S N 1.111 116.835 115.700 0.040 0.000 2.419 131 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 131 S C 1.983 176.592 174.600 0.015 0.000 1.016 131 S CA 0.880 59.110 58.200 0.050 0.000 0.974 131 S CB -0.435 62.802 63.200 0.062 0.000 0.786 131 S HN 0.437 nan 8.310 nan 0.000 0.492 132 R N 1.919 122.403 120.500 -0.028 0.000 2.310 132 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 132 R C 0.434 176.698 176.300 -0.061 0.000 0.933 132 R CA 0.483 56.554 56.100 -0.050 0.000 1.054 132 R CB -0.027 30.226 30.300 -0.079 0.000 0.985 132 R HN 0.612 nan 8.270 nan 0.000 0.489 133 S N 0.377 116.053 115.700 -0.040 0.000 2.523 133 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 133 S C 0.033 174.652 174.600 0.032 0.000 1.281 133 S CA -0.729 57.470 58.200 -0.001 0.000 1.050 133 S CB 1.520 64.813 63.200 0.156 0.000 0.937 133 S HN 0.237 nan 8.310 nan 0.000 0.492 134 Q N 0.799 120.611 119.800 0.020 0.000 2.282 134 Q HA 0.633 4.973 4.340 -0.000 0.000 0.260 134 Q C 0.769 176.780 176.000 0.018 0.000 0.964 134 Q CA -0.308 55.506 55.803 0.018 0.000 0.880 134 Q CB -0.230 28.513 28.738 0.009 0.000 1.286 134 Q HN 2.317 nan 8.270 nan 0.000 0.445 135 N N 0.635 119.341 118.700 0.011 0.000 2.800 135 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 135 N C 0.135 175.632 175.510 -0.022 0.000 1.078 135 N CA 1.819 54.867 53.050 -0.003 0.000 0.804 135 N CB -2.013 36.472 38.487 -0.004 0.000 1.135 135 N HN 0.954 nan 8.380 nan 0.000 0.565 136 Q N -1.942 117.846 119.800 -0.020 0.000 2.397 136 Q HA 0.731 5.071 4.340 -0.000 0.000 0.275 136 Q C -0.293 175.654 176.000 -0.087 0.000 1.090 136 Q CA -0.008 55.734 55.803 -0.101 0.000 0.809 136 Q CB 1.841 30.485 28.738 -0.156 0.000 1.362 136 Q HN 0.906 nan 8.270 nan 0.000 0.431 137 Q N 1.603 121.303 119.800 -0.166 0.000 2.333 137 Q HA 0.531 4.871 4.340 -0.000 0.000 0.268 137 Q C -1.771 174.130 176.000 -0.165 0.000 1.007 137 Q CA -0.541 55.217 55.803 -0.075 0.000 0.810 137 Q CB 1.096 29.809 28.738 -0.041 0.000 1.264 137 Q HN 0.585 nan 8.270 nan 0.000 0.452 138 Y N 0.737 121.056 120.300 0.031 0.000 2.387 138 Y HA 0.711 5.261 4.550 -0.001 0.000 0.336 138 Y C 0.021 175.940 175.900 0.031 0.000 1.067 138 Y CA -1.083 57.031 58.100 0.023 0.000 1.114 138 Y CB 2.232 40.702 38.460 0.017 0.000 1.208 138 Y HN 0.750 nan 8.280 nan 0.000 0.458 139 L N 3.597 124.926 121.223 0.177 0.000 2.376 139 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 139 L C -1.716 175.227 176.870 0.121 0.000 0.987 139 L CA -0.750 54.168 54.840 0.131 0.000 0.828 139 L CB 1.145 43.250 42.059 0.077 0.000 1.249 139 L HN 0.439 nan 8.230 nan 0.000 0.409 140 V N 5.313 125.306 119.914 0.131 0.000 2.495 140 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 140 V C -0.272 175.904 176.094 0.138 0.000 1.031 140 V CA -0.565 61.798 62.300 0.105 0.000 0.871 140 V CB 1.810 33.665 31.823 0.054 0.000 0.988 140 V HN 0.753 nan 8.190 nan 0.000 0.432 141 R N 2.710 123.272 120.500 0.104 0.000 2.740 141 R HA 0.897 5.236 4.340 -0.000 0.000 0.282 141 R C -0.834 175.520 176.300 0.090 0.000 0.969 141 R CA -0.705 55.455 56.100 0.101 0.000 0.918 141 R CB 2.475 32.811 30.300 0.060 0.000 1.175 141 R HN 0.769 nan 8.270 nan 0.000 0.464 142 A N 1.210 124.083 122.820 0.090 0.000 2.386 142 A HA 0.724 5.043 4.320 -0.000 0.000 0.311 142 A C -0.889 176.662 177.584 -0.055 0.000 1.068 142 A CA -0.588 51.438 52.037 -0.018 0.000 0.743 142 A CB 1.877 20.890 19.000 0.021 0.000 1.258 142 A HN 0.579 nan 8.150 nan 0.000 0.429 143 S N 0.220 115.789 115.700 -0.218 0.000 2.599 143 S HA 0.797 5.267 4.470 -0.000 0.000 0.287 143 S C -1.806 172.625 174.600 -0.282 0.000 1.105 143 S CA -0.372 57.751 58.200 -0.129 0.000 0.899 143 S CB 1.513 64.690 63.200 -0.038 0.000 1.100 143 S HN 0.688 nan 8.310 nan 0.000 0.482 144 Y N 2.413 122.584 120.300 -0.216 0.000 2.362 144 Y HA 0.611 5.161 4.550 -0.001 0.000 0.326 144 Y C -1.725 174.176 175.900 0.001 0.000 1.083 144 Y CA -1.778 56.234 58.100 -0.146 0.000 1.073 144 Y CB 0.623 39.044 38.460 -0.065 0.000 1.211 144 Y HN 0.698 nan 8.280 nan 0.000 0.433 145 L N 2.421 123.772 121.223 0.213 0.000 2.359 145 L HA 0.850 5.190 4.340 -0.000 0.000 0.256 145 L C -1.191 175.717 176.870 0.064 0.000 1.026 145 L CA -1.056 53.827 54.840 0.071 0.000 0.828 145 L CB 2.393 44.503 42.059 0.084 0.000 1.406 145 L HN 0.550 nan 8.230 nan 0.000 0.413 146 E N 0.784 121.010 120.200 0.043 0.000 2.256 146 E HA 0.678 5.028 4.350 -0.000 0.000 0.267 146 E C -1.643 175.037 176.600 0.133 0.000 0.892 146 E CA -0.824 55.627 56.400 0.085 0.000 0.775 146 E CB 2.119 31.851 29.700 0.053 0.000 1.207 146 E HN 0.732 nan 8.360 nan 0.000 0.420 147 I N 4.024 124.708 120.570 0.190 0.000 2.389 147 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 147 I C -1.348 174.956 176.117 0.312 0.000 0.999 147 I CA -0.877 60.556 61.300 0.221 0.000 1.129 147 I CB 1.243 39.357 38.000 0.189 0.000 1.288 147 I HN 0.488 nan 8.210 nan 0.000 0.444 148 Y N 5.373 125.730 120.300 0.094 0.000 2.401 148 Y HA 0.238 4.788 4.550 -0.000 0.000 0.330 148 Y C -0.091 175.845 175.900 0.060 0.000 1.071 148 Y CA -1.105 57.028 58.100 0.055 0.000 1.049 148 Y CB 1.428 39.927 38.460 0.064 0.000 1.239 148 Y HN 0.677 nan 8.280 nan 0.000 0.437 149 Q N 4.321 123.862 119.800 -0.433 0.000 2.457 149 Q HA -0.259 4.081 4.340 -0.000 0.000 0.283 149 Q C -0.110 175.814 176.000 -0.127 0.000 1.234 149 Q CA 1.200 56.791 55.803 -0.352 0.000 0.877 149 Q CB -0.648 27.775 28.738 -0.524 0.000 1.250 149 Q HN 0.753 nan 8.270 nan 0.000 0.481 150 E N -1.629 118.550 120.200 -0.035 0.000 2.971 150 E HA -0.200 4.150 4.350 -0.000 0.000 0.278 150 E C -0.627 175.975 176.600 0.003 0.000 1.009 150 E CA 1.616 58.013 56.400 -0.004 0.000 0.862 150 E CB -0.921 28.769 29.700 -0.017 0.000 1.436 150 E HN 0.736 nan 8.360 nan 0.000 0.434 151 E N -0.363 119.849 120.200 0.020 0.000 2.288 151 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 151 E C 0.255 176.897 176.600 0.070 0.000 0.885 151 E CA -0.899 55.522 56.400 0.035 0.000 0.767 151 E CB 1.760 31.479 29.700 0.031 0.000 1.220 151 E HN -0.004 nan 8.360 nan 0.000 0.427 152 I N 2.112 122.714 120.570 0.053 0.000 2.331 152 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 152 I C 0.092 176.243 176.117 0.058 0.000 0.998 152 I CA -0.412 60.924 61.300 0.059 0.000 1.267 152 I CB 1.022 39.044 38.000 0.036 0.000 1.386 152 I HN 0.212 nan 8.210 nan 0.000 0.476 153 R N 4.631 125.172 120.500 0.067 0.000 2.387 153 R HA 0.232 4.572 4.340 -0.000 0.000 0.314 153 R C -0.847 175.471 176.300 0.029 0.000 0.958 153 R CA -0.699 55.430 56.100 0.049 0.000 0.846 153 R CB 1.183 31.518 30.300 0.059 0.000 1.147 153 R HN 0.503 nan 8.270 nan 0.000 0.447 154 D N 5.040 125.455 120.400 0.025 0.000 2.338 154 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 154 D C 0.872 177.176 176.300 0.007 0.000 1.237 154 D CA -0.026 53.989 54.000 0.025 0.000 0.883 154 D CB 0.948 41.768 40.800 0.034 0.000 1.087 154 D HN 0.614 nan 8.370 nan 0.000 0.485 155 L N 3.419 124.622 121.223 -0.033 0.000 2.551 155 L HA -0.029 4.311 4.340 -0.000 0.000 0.228 155 L C 1.755 178.627 176.870 0.003 0.000 1.153 155 L CA 0.413 55.199 54.840 -0.090 0.000 0.851 155 L CB -0.004 41.854 42.059 -0.335 0.000 0.959 155 L HN 0.473 nan 8.230 nan 0.000 0.451 156 L N -1.551 119.723 121.223 0.085 0.000 2.590 156 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 156 L C 1.244 178.213 176.870 0.164 0.000 1.099 156 L CA -0.203 54.744 54.840 0.178 0.000 0.872 156 L CB -0.005 42.249 42.059 0.326 0.000 1.088 156 L HN 0.187 nan 8.230 nan 0.000 0.479 157 S N -0.119 115.637 115.700 0.094 0.000 2.592 157 S HA 0.336 4.806 4.470 -0.000 0.000 0.271 157 S C 1.216 175.851 174.600 0.058 0.000 1.326 157 S CA 0.015 58.256 58.200 0.069 0.000 1.024 157 S CB 1.614 64.838 63.200 0.040 0.000 0.921 157 S HN 0.176 nan 8.310 nan 0.000 0.527 158 K N 0.607 121.039 120.400 0.053 0.000 2.057 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 158 K C 0.702 177.318 176.600 0.025 0.000 1.049 158 K CA 1.778 58.090 56.287 0.041 0.000 0.931 158 K CB -0.956 31.567 32.500 0.038 0.000 0.714 158 K HN 0.811 nan 8.250 nan 0.000 0.440 159 D N 0.720 121.133 120.400 0.022 0.000 2.365 159 D HA 0.095 4.735 4.640 -0.000 0.000 0.237 159 D C 0.178 176.486 176.300 0.013 0.000 1.190 159 D CA -0.229 53.779 54.000 0.015 0.000 0.867 159 D CB 1.294 42.102 40.800 0.013 0.000 1.050 159 D HN 0.212 nan 8.370 nan 0.000 0.491 160 Q N 1.790 121.595 119.800 0.007 0.000 2.360 160 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 160 Q C 1.504 177.508 176.000 0.007 0.000 0.915 160 Q CA 0.341 56.145 55.803 0.002 0.000 0.943 160 Q CB 0.411 29.142 28.738 -0.012 0.000 1.064 160 Q HN 0.618 nan 8.270 nan 0.000 0.511 161 T N -3.461 111.099 114.554 0.010 0.000 3.067 161 T HA 0.074 4.424 4.350 -0.000 0.000 0.257 161 T C 1.006 175.718 174.700 0.019 0.000 1.105 161 T CA -0.092 62.017 62.100 0.015 0.000 1.104 161 T CB 0.252 69.127 68.868 0.011 0.000 0.925 161 T HN -0.190 nan 8.240 nan 0.000 0.498 162 K N 1.642 122.053 120.400 0.018 0.000 2.202 162 K HA 0.526 4.846 4.320 -0.000 0.000 0.264 162 K C 0.063 176.677 176.600 0.023 0.000 1.010 162 K CA -0.620 55.678 56.287 0.018 0.000 0.940 162 K CB 0.542 33.051 32.500 0.015 0.000 0.983 162 K HN 0.357 nan 8.250 nan 0.000 0.475 163 R N 0.913 121.425 120.500 0.021 0.000 2.750 163 R HA 0.534 4.873 4.340 -0.000 0.000 0.281 163 R C -0.493 175.815 176.300 0.014 0.000 0.972 163 R CA -0.784 55.330 56.100 0.023 0.000 0.912 163 R CB 1.166 31.481 30.300 0.026 0.000 1.187 163 R HN 0.475 nan 8.270 nan 0.000 0.464 164 L N 1.741 122.972 121.223 0.013 0.000 2.334 164 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 164 L C 0.348 177.208 176.870 -0.015 0.000 1.013 164 L CA -1.012 53.829 54.840 0.001 0.000 0.816 164 L CB 1.551 43.614 42.059 0.007 0.000 1.278 164 L HN 0.275 nan 8.230 nan 0.000 0.431 165 E N 2.228 122.406 120.200 -0.037 0.000 2.248 165 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 165 E C -0.666 175.865 176.600 -0.116 0.000 1.008 165 E CA -0.681 55.682 56.400 -0.062 0.000 0.856 165 E CB 2.143 31.806 29.700 -0.063 0.000 1.120 165 E HN 0.384 nan 8.360 nan 0.000 0.397 166 L N 2.129 123.276 121.223 -0.126 0.000 2.326 166 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 166 L C 0.671 177.381 176.870 -0.267 0.000 1.092 166 L CA -0.346 54.377 54.840 -0.196 0.000 0.810 166 L CB 0.466 42.452 42.059 -0.122 0.000 1.153 166 L HN 0.108 nan 8.230 nan 0.000 0.439 167 K N 2.166 122.264 120.400 -0.503 0.000 2.349 167 K HA 0.615 4.935 4.320 -0.000 0.000 0.243 167 K C -1.203 175.174 176.600 -0.372 0.000 1.058 167 K CA -0.856 55.155 56.287 -0.460 0.000 0.871 167 K CB 2.227 34.391 32.500 -0.560 0.000 1.337 167 K HN 0.416 nan 8.250 nan 0.000 0.469 168 E N 0.434 120.583 120.200 -0.085 0.000 2.293 168 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 168 E C -1.231 175.489 176.600 0.200 0.000 0.879 168 E CA -0.526 55.922 56.400 0.080 0.000 0.756 168 E CB 1.826 31.543 29.700 0.028 0.000 1.208 168 E HN 0.246 nan 8.360 nan 0.000 0.428 169 R N 3.430 124.058 120.500 0.213 0.000 2.532 169 R HA 0.314 4.654 4.340 -0.000 0.000 0.295 169 R C -1.679 174.659 176.300 0.064 0.000 0.968 169 R CA -1.786 54.386 56.100 0.120 0.000 0.916 169 R CB 1.067 31.403 30.300 0.061 0.000 1.124 169 R HN 0.403 nan 8.270 nan 0.000 0.463 170 P HA -0.130 nan 4.420 nan 0.000 0.220 170 P C 0.572 177.882 177.300 0.016 0.000 1.148 170 P CA 1.708 64.823 63.100 0.026 0.000 0.803 170 P CB 0.183 31.894 31.700 0.019 0.000 0.782 171 D N -0.364 120.042 120.400 0.010 0.000 2.369 171 D HA -0.048 4.592 4.640 -0.000 0.000 0.231 171 D C 1.839 178.140 176.300 0.002 0.000 0.967 171 D CA 1.519 55.520 54.000 0.002 0.000 0.905 171 D CB -1.131 39.665 40.800 -0.007 0.000 1.044 171 D HN 0.292 nan 8.370 nan 0.000 0.487 172 T N -3.754 110.802 114.554 0.004 0.000 3.060 172 T HA 0.458 4.808 4.350 -0.000 0.000 0.249 172 T C 1.706 176.422 174.700 0.026 0.000 1.079 172 T CA 1.054 63.156 62.100 0.004 0.000 1.013 172 T CB 0.460 69.320 68.868 -0.014 0.000 0.975 172 T HN 1.498 nan 8.240 nan 0.000 0.518 173 G N 1.132 109.958 108.800 0.044 0.000 2.525 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 173 G C -0.106 174.860 174.900 0.110 0.000 1.238 173 G CA -0.367 44.763 45.100 0.050 0.000 0.926 173 G HN 0.940 nan 8.290 nan 0.000 0.574 174 V N 1.651 121.603 119.914 0.063 0.000 2.740 174 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 174 V C 0.256 176.438 176.094 0.148 0.000 1.054 174 V CA 1.024 63.355 62.300 0.051 0.000 1.106 174 V CB 0.248 32.061 31.823 -0.017 0.000 0.957 174 V HN 1.762 nan 8.190 nan 0.000 0.486 175 Y N 2.864 123.157 120.300 -0.012 0.000 2.625 175 Y HA 0.731 5.280 4.550 -0.000 0.000 0.338 175 Y C -0.987 174.910 175.900 -0.004 0.000 1.123 175 Y CA -1.477 56.618 58.100 -0.009 0.000 1.046 175 Y CB 1.539 39.993 38.460 -0.009 0.000 1.299 175 Y HN 0.266 nan 8.280 nan 0.000 0.464 176 V N 2.520 122.480 119.914 0.076 0.000 2.353 176 V HA 0.217 4.337 4.120 -0.000 0.000 0.264 176 V C 0.241 176.375 176.094 0.067 0.000 1.049 176 V CA -0.655 61.640 62.300 -0.009 0.000 0.896 176 V CB 0.266 32.111 31.823 0.037 0.000 1.025 176 V HN 0.661 nan 8.190 nan 0.000 0.475 177 K N 4.202 124.542 120.400 -0.099 0.000 2.447 177 K HA 0.038 4.358 4.320 -0.000 0.000 0.281 177 K C 0.615 177.260 176.600 0.074 0.000 1.031 177 K CA 0.496 56.814 56.287 0.053 0.000 1.019 177 K CB -0.391 32.073 32.500 -0.059 0.000 0.918 177 K HN 0.962 nan 8.250 nan 0.000 0.476 178 D N -0.152 120.314 120.400 0.111 0.000 3.079 178 D HA -0.194 4.446 4.640 -0.000 0.000 0.214 178 D C -0.018 176.304 176.300 0.038 0.000 1.145 178 D CA 1.193 55.226 54.000 0.055 0.000 0.958 178 D CB -1.462 39.358 40.800 0.033 0.000 1.117 178 D HN 0.533 nan 8.370 nan 0.000 0.416 179 L N 1.366 122.622 121.223 0.055 0.000 2.499 179 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 179 L C 0.846 177.721 176.870 0.008 0.000 1.195 179 L CA 0.004 54.867 54.840 0.038 0.000 0.882 179 L CB 0.676 42.768 42.059 0.055 0.000 1.133 179 L HN 0.154 nan 8.230 nan 0.000 0.483 180 S N 3.232 118.927 115.700 -0.008 0.000 2.592 180 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 180 S C 0.047 174.609 174.600 -0.064 0.000 1.326 180 S CA -0.428 57.729 58.200 -0.071 0.000 1.024 180 S CB 1.194 64.338 63.200 -0.094 0.000 0.921 180 S HN 0.854 nan 8.310 nan 0.000 0.527 181 S N 1.354 116.962 115.700 -0.154 0.000 2.619 181 S HA 0.630 5.100 4.470 -0.000 0.000 0.280 181 S C -1.635 172.861 174.600 -0.174 0.000 1.150 181 S CA -0.778 57.377 58.200 -0.076 0.000 0.978 181 S CB 0.164 63.336 63.200 -0.048 0.000 1.041 181 S HN 0.574 nan 8.310 nan 0.000 0.485 182 F N 3.393 123.346 119.950 0.006 0.000 2.427 182 F HA 0.469 4.995 4.527 -0.001 0.000 0.346 182 F C 0.403 176.217 175.800 0.023 0.000 1.120 182 F CA -0.697 57.314 58.000 0.018 0.000 1.033 182 F CB 1.743 40.760 39.000 0.028 0.000 1.126 182 F HN 0.288 nan 8.300 nan 0.000 0.462 183 V N 2.739 122.765 119.914 0.188 0.000 2.585 183 V HA 0.170 4.290 4.120 -0.000 0.000 0.296 183 V C 0.229 176.422 176.094 0.166 0.000 1.035 183 V CA 0.019 62.408 62.300 0.149 0.000 1.084 183 V CB 0.658 32.539 31.823 0.098 0.000 0.953 183 V HN 0.835 nan 8.190 nan 0.000 0.483 184 T N 1.698 116.350 114.554 0.163 0.000 2.847 184 T HA 0.488 4.838 4.350 -0.000 0.000 0.291 184 T C 0.133 174.927 174.700 0.157 0.000 0.998 184 T CA -0.938 61.232 62.100 0.117 0.000 0.967 184 T CB 1.458 70.402 68.868 0.127 0.000 0.954 184 T HN 0.582 nan 8.240 nan 0.000 0.441 185 K N 1.690 122.082 120.400 -0.012 0.000 2.361 185 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 185 K C 0.697 177.111 176.600 -0.311 0.000 1.032 185 K CA 0.020 56.308 56.287 0.001 0.000 1.048 185 K CB 0.405 32.902 32.500 -0.006 0.000 0.842 185 K HN 0.805 nan 8.250 nan 0.000 0.526 186 S N -2.042 113.154 115.700 -0.840 0.000 2.615 186 S HA 0.191 4.661 4.470 -0.000 0.000 0.269 186 S C 0.877 174.671 174.600 -1.343 0.000 1.161 186 S CA -0.969 56.549 58.200 -1.136 0.000 0.817 186 S CB 1.320 64.241 63.200 -0.466 0.000 1.131 186 S HN -0.217 nan 8.310 nan 0.000 0.467 187 V N 1.473 120.859 119.914 -0.880 0.000 2.324 187 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 187 V C 2.880 178.794 176.094 -0.300 0.000 1.060 187 V CA 2.503 64.576 62.300 -0.378 0.000 1.042 187 V CB -1.224 30.553 31.823 -0.076 0.000 0.650 187 V HN 0.861 nan 8.190 nan 0.000 0.450 188 K N -0.938 119.307 120.400 -0.258 0.000 2.057 188 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 188 K C 2.075 178.567 176.600 -0.181 0.000 1.049 188 K CA 1.533 57.722 56.287 -0.164 0.000 0.931 188 K CB -0.426 31.996 32.500 -0.131 0.000 0.714 188 K HN 0.767 nan 8.250 nan 0.000 0.440 189 E N -0.210 119.833 120.200 -0.262 0.000 2.051 189 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 189 E C 2.115 178.593 176.600 -0.204 0.000 0.991 189 E CA 1.437 57.705 56.400 -0.220 0.000 0.799 189 E CB -0.191 29.380 29.700 -0.216 0.000 0.748 189 E HN 0.352 nan 8.360 nan 0.000 0.449 190 I N 0.982 121.354 120.570 -0.331 0.000 2.353 190 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 190 I C 2.191 178.008 176.117 -0.499 0.000 1.119 190 I CA 1.129 62.182 61.300 -0.413 0.000 1.417 190 I CB 0.124 37.769 38.000 -0.591 0.000 1.078 190 I HN 0.070 nan 8.210 nan 0.000 0.421 191 E N -0.289 119.656 120.200 -0.424 0.000 2.085 191 E HA -0.348 4.001 4.350 -0.000 0.000 0.194 191 E C 2.004 178.597 176.600 -0.011 0.000 0.994 191 E CA 1.672 58.018 56.400 -0.091 0.000 0.801 191 E CB -0.105 29.613 29.700 0.030 0.000 0.743 191 E HN 0.556 nan 8.360 nan 0.000 0.453 192 H N -0.674 118.324 119.070 -0.119 0.000 2.353 192 H HA -0.101 4.455 4.556 0.001 0.000 0.300 192 H C 1.911 177.188 175.328 -0.085 0.000 1.090 192 H CA 1.692 57.680 56.048 -0.100 0.000 1.327 192 H CB -0.018 29.658 29.762 -0.142 0.000 1.383 192 H HN -0.007 nan 8.280 nan 0.000 0.508 193 V N 0.527 120.434 119.914 -0.011 0.000 2.287 193 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 193 V C 2.617 178.851 176.094 0.233 0.000 1.053 193 V CA 2.184 64.489 62.300 0.007 0.000 1.027 193 V CB -0.600 31.243 31.823 0.033 0.000 0.646 193 V HN 0.542 nan 8.190 nan 0.000 0.447 194 M N 0.055 119.819 119.600 0.274 0.000 2.117 194 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 194 M C 2.136 178.589 176.300 0.255 0.000 1.065 194 M CA 1.916 57.408 55.300 0.320 0.000 1.114 194 M CB -0.334 32.298 32.600 0.054 0.000 1.361 194 M HN 0.395 nan 8.290 nan 0.000 0.408 195 N N -0.029 118.712 118.700 0.067 0.000 2.120 195 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 195 N C 1.672 177.162 175.510 -0.034 0.000 1.024 195 N CA 1.421 54.461 53.050 -0.017 0.000 0.852 195 N CB -0.647 37.756 38.487 -0.140 0.000 1.003 195 N HN 0.249 nan 8.380 nan 0.000 0.424 196 V N 0.920 120.787 119.914 -0.077 0.000 2.261 196 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 196 V C 2.442 178.557 176.094 0.035 0.000 1.047 196 V CA 2.148 64.415 62.300 -0.055 0.000 1.015 196 V CB -1.238 30.543 31.823 -0.071 0.000 0.642 196 V HN 0.353 nan 8.190 nan 0.000 0.446 197 G N -0.081 108.809 108.800 0.151 0.000 2.418 197 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 197 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 197 G C 1.421 176.296 174.900 -0.042 0.000 1.158 197 G CA 0.891 46.024 45.100 0.055 0.000 0.771 197 G HN 0.511 nan 8.290 nan 0.000 0.545 198 N N 0.483 119.259 118.700 0.127 0.000 2.223 198 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 198 N C 2.387 177.905 175.510 0.013 0.000 1.016 198 N CA 0.821 53.921 53.050 0.084 0.000 0.863 198 N CB -0.291 38.284 38.487 0.148 0.000 0.983 198 N HN 0.501 nan 8.380 nan 0.000 0.429 199 Q N 0.335 120.137 119.800 0.002 0.000 2.050 199 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 199 Q C 1.297 177.276 176.000 -0.036 0.000 0.980 199 Q CA 0.950 56.741 55.803 -0.020 0.000 0.840 199 Q CB -0.121 28.602 28.738 -0.026 0.000 0.898 199 Q HN 0.362 nan 8.270 nan 0.000 0.424 200 N N 0.547 119.222 118.700 -0.042 0.000 2.309 200 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 200 N C 1.534 176.996 175.510 -0.081 0.000 1.018 200 N CA 0.701 53.719 53.050 -0.054 0.000 0.876 200 N CB -0.165 38.296 38.487 -0.044 0.000 0.972 200 N HN 0.185 nan 8.380 nan 0.000 0.434 201 R N 0.793 121.238 120.500 -0.091 0.000 2.091 201 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 201 R C 1.960 178.179 176.300 -0.136 0.000 1.136 201 R CA 1.704 57.749 56.100 -0.091 0.000 0.959 201 R CB -0.079 30.185 30.300 -0.060 0.000 0.856 201 R HN 0.297 nan 8.270 nan 0.000 0.437 202 S N -0.440 115.190 115.700 -0.116 0.000 2.515 202 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 202 S C 0.781 175.273 174.600 -0.182 0.000 0.987 202 S CA -0.080 58.026 58.200 -0.156 0.000 0.936 202 S CB -0.049 63.099 63.200 -0.086 0.000 0.766 202 S HN 0.004 nan 8.310 nan 0.000 0.528 203 V N 2.848 122.674 119.914 -0.147 0.000 2.475 203 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 203 V C 1.661 177.662 176.094 -0.154 0.000 1.003 203 V CA 1.048 63.278 62.300 -0.117 0.000 1.120 203 V CB -0.621 31.154 31.823 -0.079 0.000 0.937 203 V HN 0.759 nan 8.190 nan 0.000 0.476 204 G N 3.944 112.670 108.800 -0.122 0.000 2.199 204 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 204 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 204 G C 0.472 175.280 174.900 -0.153 0.000 0.982 204 G CA 0.160 45.192 45.100 -0.114 0.000 0.632 204 G HN 1.588 nan 8.290 nan 0.000 0.529 205 A N 0.677 123.356 122.820 -0.234 0.000 2.488 205 A HA 0.619 4.938 4.320 -0.000 0.000 0.249 205 A C 1.670 179.190 177.584 -0.106 0.000 1.083 205 A CA 1.494 53.386 52.037 -0.241 0.000 0.768 205 A CB 0.273 19.085 19.000 -0.314 0.000 1.017 205 A HN 1.410 nan 8.150 nan 0.000 0.496 206 T N 0.113 114.632 114.554 -0.058 0.000 2.851 206 T HA -0.006 4.344 4.350 -0.000 0.000 0.262 206 T C 0.692 175.382 174.700 -0.017 0.000 1.043 206 T CA 1.055 63.141 62.100 -0.024 0.000 1.140 206 T CB -0.138 68.730 68.868 -0.000 0.000 0.872 206 T HN 0.627 nan 8.240 nan 0.000 0.446 207 N N -0.125 118.571 118.700 -0.006 0.000 2.461 207 N HA 0.264 5.004 4.740 -0.000 0.000 0.284 207 N C 0.278 175.796 175.510 0.012 0.000 1.049 207 N CA -0.404 52.647 53.050 0.002 0.000 0.889 207 N CB 1.904 40.398 38.487 0.012 0.000 1.365 207 N HN -0.019 nan 8.380 nan 0.000 0.499 208 M N 3.618 123.219 119.600 0.001 0.000 2.175 208 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 208 M C 1.080 177.402 176.300 0.038 0.000 1.063 208 M CA 1.567 56.876 55.300 0.015 0.000 1.119 208 M CB -0.652 31.945 32.600 -0.005 0.000 1.377 208 M HN 0.492 nan 8.290 nan 0.000 0.415 209 N N -0.231 118.479 118.700 0.017 0.000 2.142 209 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 209 N C 1.813 177.323 175.510 -0.001 0.000 1.023 209 N CA 1.655 54.710 53.050 0.008 0.000 0.852 209 N CB -0.675 37.815 38.487 0.004 0.000 0.998 209 N HN 0.534 nan 8.380 nan 0.000 0.424 210 E N 0.399 120.604 120.200 0.009 0.000 2.051 210 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 210 E C 1.990 178.580 176.600 -0.017 0.000 0.991 210 E CA 1.577 57.978 56.400 0.003 0.000 0.799 210 E CB -0.640 29.072 29.700 0.020 0.000 0.748 210 E HN 0.680 nan 8.360 nan 0.000 0.449 211 H N 0.592 119.606 119.070 -0.093 0.000 2.319 211 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 211 H C 2.314 177.532 175.328 -0.184 0.000 1.092 211 H CA 2.942 58.877 56.048 -0.188 0.000 1.302 211 H CB -0.468 29.147 29.762 -0.245 0.000 1.373 211 H HN 0.417 nan 8.280 nan 0.000 0.497 212 S N -0.668 114.923 115.700 -0.182 0.000 2.428 212 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 212 S C 2.329 176.815 174.600 -0.190 0.000 1.014 212 S CA 0.890 58.975 58.200 -0.193 0.000 0.957 212 S CB -0.656 62.523 63.200 -0.035 0.000 0.784 212 S HN 0.597 nan 8.310 nan 0.000 0.499 213 S N 1.739 117.353 115.700 -0.143 0.000 2.447 213 S HA 0.072 4.542 4.470 -0.000 0.000 0.233 213 S C 1.698 176.200 174.600 -0.164 0.000 1.006 213 S CA 0.189 58.313 58.200 -0.126 0.000 0.957 213 S CB -0.398 62.757 63.200 -0.076 0.000 0.773 213 S HN 0.613 nan 8.310 nan 0.000 0.507 214 R N 1.236 121.620 120.500 -0.193 0.000 2.393 214 R HA 0.300 4.640 4.340 -0.000 0.000 0.244 214 R C 0.012 176.212 176.300 -0.166 0.000 0.920 214 R CA 0.314 56.337 56.100 -0.129 0.000 1.076 214 R CB 0.623 30.938 30.300 0.024 0.000 1.119 214 R HN 0.597 nan 8.270 nan 0.000 0.524 215 S N -0.739 114.752 115.700 -0.348 0.000 2.667 215 S HA 0.459 4.929 4.470 -0.000 0.000 0.292 215 S C -0.825 173.507 174.600 -0.446 0.000 1.126 215 S CA -1.029 56.977 58.200 -0.325 0.000 0.881 215 S CB 1.787 64.745 63.200 -0.404 0.000 1.132 215 S HN 0.071 nan 8.310 nan 0.000 0.492 216 H N 0.078 119.163 119.070 0.025 0.000 2.489 216 H HA 0.714 5.270 4.556 -0.000 0.000 0.343 216 H C -0.562 174.813 175.328 0.078 0.000 1.086 216 H CA -0.559 55.520 56.048 0.052 0.000 1.198 216 H CB 1.759 31.557 29.762 0.061 0.000 1.490 216 H HN 0.921 nan 8.280 nan 0.000 0.504 217 A N 4.294 127.245 122.820 0.219 0.000 2.318 217 A HA 0.613 4.933 4.320 -0.000 0.000 0.324 217 A C -0.314 177.469 177.584 0.332 0.000 1.170 217 A CA -0.656 51.539 52.037 0.264 0.000 0.810 217 A CB 0.487 19.658 19.000 0.284 0.000 1.198 217 A HN 0.665 nan 8.150 nan 0.000 0.484 218 I N 2.500 123.297 120.570 0.378 0.000 2.468 218 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 218 I C -1.255 175.093 176.117 0.385 0.000 1.038 218 I CA -0.156 61.331 61.300 0.312 0.000 1.083 218 I CB 1.482 39.600 38.000 0.197 0.000 1.223 218 I HN 0.693 nan 8.210 nan 0.000 0.443 219 F N 7.520 127.549 119.950 0.132 0.000 2.405 219 F HA 0.577 5.104 4.527 -0.001 0.000 0.355 219 F C -0.440 175.385 175.800 0.041 0.000 1.121 219 F CA -0.445 57.529 58.000 -0.043 0.000 1.112 219 F CB 1.116 39.920 39.000 -0.326 0.000 1.126 219 F HN 0.036 nan 8.300 nan 0.000 0.481 220 V N 7.862 127.647 119.914 -0.216 0.000 2.378 220 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 220 V C -0.127 175.946 176.094 -0.035 0.000 1.016 220 V CA -0.736 61.545 62.300 -0.033 0.000 0.840 220 V CB 1.405 33.212 31.823 -0.027 0.000 0.994 220 V HN 0.547 nan 8.190 nan 0.000 0.431 221 I N 3.762 124.406 120.570 0.124 0.000 2.355 221 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 221 I C 0.072 176.238 176.117 0.082 0.000 0.999 221 I CA -0.148 61.240 61.300 0.146 0.000 1.163 221 I CB 1.836 39.979 38.000 0.238 0.000 1.316 221 I HN 0.486 nan 8.210 nan 0.000 0.454 222 T N 7.318 121.907 114.554 0.059 0.000 2.749 222 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 222 T C 0.003 174.729 174.700 0.043 0.000 0.970 222 T CA -0.250 61.876 62.100 0.043 0.000 0.980 222 T CB 0.855 69.741 68.868 0.030 0.000 0.924 222 T HN 0.303 nan 8.240 nan 0.000 0.456 223 I N 3.580 124.174 120.570 0.041 0.000 2.390 223 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 223 I C 0.312 176.473 176.117 0.074 0.000 1.016 223 I CA -0.639 60.695 61.300 0.058 0.000 1.151 223 I CB 1.220 39.242 38.000 0.036 0.000 1.293 223 I HN 0.519 nan 8.210 nan 0.000 0.458 224 E N 4.877 125.122 120.200 0.075 0.000 2.216 224 E HA 0.420 4.770 4.350 -0.000 0.000 0.279 224 E C -1.176 175.427 176.600 0.006 0.000 0.997 224 E CA -0.539 55.879 56.400 0.030 0.000 0.817 224 E CB 2.639 32.346 29.700 0.012 0.000 1.096 224 E HN 0.490 nan 8.360 nan 0.000 0.393 225 C N 2.522 121.758 119.300 -0.106 0.000 2.481 225 C HA 0.460 4.920 4.460 -0.000 0.000 0.324 225 C C -0.339 174.513 174.990 -0.230 0.000 1.170 225 C CA -0.392 58.428 59.018 -0.331 0.000 1.361 225 C CB 0.911 28.342 27.740 -0.514 0.000 1.977 225 C HN 0.702 nan 8.230 nan 0.000 0.459 226 S N 4.168 119.733 115.700 -0.226 0.000 2.437 226 S HA 0.698 5.168 4.470 -0.000 0.000 0.305 226 S C -0.688 173.823 174.600 -0.150 0.000 1.109 226 S CA -0.162 57.952 58.200 -0.143 0.000 1.099 226 S CB 0.858 64.001 63.200 -0.094 0.000 1.004 226 S HN 0.922 nan 8.310 nan 0.000 0.475 234 N N 0.125 118.809 118.700 -0.027 0.000 2.431 234 N HA 0.569 5.309 4.740 -0.000 0.000 0.265 234 N C 0.220 175.707 175.510 -0.039 0.000 1.184 234 N CA 0.587 53.617 53.050 -0.033 0.000 0.943 234 N CB 0.037 38.505 38.487 -0.031 0.000 1.080 234 N HN 1.540 nan 8.380 nan 0.000 0.477 235 H N 0.522 119.563 119.070 -0.047 0.000 2.489 235 H HA 0.711 5.267 4.556 -0.000 0.000 0.322 235 H C -0.214 175.074 175.328 -0.067 0.000 1.091 235 H CA -0.689 55.326 56.048 -0.056 0.000 1.291 235 H CB 0.571 30.298 29.762 -0.059 0.000 1.436 235 H HN 0.776 nan 8.280 nan 0.000 0.480 236 I N 3.906 124.438 120.570 -0.064 0.000 2.411 236 I HA 0.355 4.524 4.170 -0.000 0.000 0.284 236 I C -0.175 175.899 176.117 -0.071 0.000 1.012 236 I CA -0.436 60.822 61.300 -0.069 0.000 1.119 236 I CB 1.485 39.452 38.000 -0.056 0.000 1.261 236 I HN 0.640 nan 8.210 nan 0.000 0.448 237 R N 4.801 125.252 120.500 -0.081 0.000 2.604 237 R HA 0.817 5.157 4.340 -0.000 0.000 0.287 237 R C -1.183 175.085 176.300 -0.055 0.000 0.970 237 R CA -0.867 55.186 56.100 -0.079 0.000 0.946 237 R CB 2.634 32.879 30.300 -0.092 0.000 1.127 237 R HN 0.305 nan 8.270 nan 0.000 0.473 238 V N 1.059 120.945 119.914 -0.047 0.000 2.569 238 V HA 0.584 4.704 4.120 -0.000 0.000 0.301 238 V C -0.107 175.982 176.094 -0.009 0.000 1.044 238 V CA -0.886 61.402 62.300 -0.020 0.000 0.874 238 V CB 2.009 33.821 31.823 -0.020 0.000 1.002 238 V HN 0.973 nan 8.190 nan 0.000 0.424 239 G N 2.703 111.513 108.800 0.016 0.000 2.566 239 G HA2 0.656 4.616 3.960 -0.000 0.000 0.311 239 G HA3 0.656 4.616 3.960 -0.000 0.000 0.311 239 G C -1.249 173.678 174.900 0.045 0.000 1.322 239 G CA -0.739 44.384 45.100 0.038 0.000 0.969 239 G HN 0.637 nan 8.290 nan 0.000 0.490 240 K N 1.852 122.283 120.400 0.053 0.000 2.265 240 K HA 0.501 4.821 4.320 -0.000 0.000 0.267 240 K C -1.146 175.495 176.600 0.067 0.000 0.994 240 K CA -0.807 55.512 56.287 0.054 0.000 0.860 240 K CB 1.426 33.954 32.500 0.047 0.000 1.099 240 K HN 0.307 nan 8.250 nan 0.000 0.448 241 L N 4.730 125.997 121.223 0.073 0.000 2.262 241 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 241 L C -1.319 175.614 176.870 0.105 0.000 1.035 241 L CA -0.011 54.879 54.840 0.083 0.000 0.820 241 L CB 0.615 42.720 42.059 0.076 0.000 1.204 241 L HN 0.598 nan 8.230 nan 0.000 0.424 242 N N 5.125 123.886 118.700 0.102 0.000 2.425 242 N HA 0.540 5.280 4.740 -0.000 0.000 0.268 242 N C -1.278 174.308 175.510 0.127 0.000 0.991 242 N CA -0.300 52.820 53.050 0.117 0.000 0.931 242 N CB 1.085 39.633 38.487 0.101 0.000 1.130 242 N HN 0.536 nan 8.380 nan 0.000 0.493 243 L N 3.162 124.474 121.223 0.149 0.000 2.295 243 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 243 L C -0.959 176.000 176.870 0.149 0.000 1.018 243 L CA -0.800 54.105 54.840 0.109 0.000 0.841 243 L CB 1.141 43.238 42.059 0.063 0.000 1.218 243 L HN 0.207 nan 8.230 nan 0.000 0.424 244 V N 1.359 121.371 119.914 0.164 0.000 2.448 244 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 244 V C -0.661 175.559 176.094 0.209 0.000 1.025 244 V CA -0.538 61.886 62.300 0.208 0.000 0.859 244 V CB 2.012 33.973 31.823 0.230 0.000 0.988 244 V HN 0.554 nan 8.190 nan 0.000 0.431 245 D N 4.892 125.409 120.400 0.195 0.000 2.460 245 D HA 0.431 5.071 4.640 -0.000 0.000 0.232 245 D C -0.258 176.149 176.300 0.179 0.000 1.079 245 D CA -0.209 53.887 54.000 0.161 0.000 0.864 245 D CB 0.869 41.741 40.800 0.121 0.000 1.048 245 D HN 0.387 nan 8.370 nan 0.000 0.523 246 L N 1.828 123.178 121.223 0.211 0.000 2.453 246 L HA 0.480 4.820 4.340 -0.000 0.000 0.261 246 L C 1.212 178.102 176.870 0.033 0.000 1.179 246 L CA -0.997 54.011 54.840 0.280 0.000 0.813 246 L CB 0.675 42.924 42.059 0.316 0.000 1.110 246 L HN 0.393 nan 8.230 nan 0.000 0.466 247 A N 1.181 123.886 122.820 -0.192 0.000 2.555 247 A HA 0.330 4.650 4.320 -0.000 0.000 0.233 247 A C 0.705 178.182 177.584 -0.179 0.000 1.060 247 A CA 0.202 52.059 52.037 -0.299 0.000 0.759 247 A CB -0.239 18.461 19.000 -0.501 0.000 0.995 247 A HN 0.829 nan 8.150 nan 0.000 0.506 248 G N 1.385 110.082 108.800 -0.171 0.000 2.353 248 G HA2 0.406 4.366 3.960 -0.000 0.000 0.239 248 G HA3 0.406 4.366 3.960 -0.000 0.000 0.239 248 G C 0.664 175.437 174.900 -0.213 0.000 1.295 248 G CA 0.407 45.397 45.100 -0.184 0.000 0.884 248 G HN 1.421 nan 8.290 nan 0.000 0.537 261 R N 3.515 124.021 120.500 0.009 0.000 2.204 261 R HA 0.417 4.756 4.340 -0.000 0.000 0.341 261 R C -0.208 176.097 176.300 0.009 0.000 1.035 261 R CA -0.419 55.687 56.100 0.010 0.000 0.887 261 R CB -0.366 29.942 30.300 0.013 0.000 1.114 261 R HN 0.333 nan 8.270 nan 0.000 0.473 262 L N 2.215 123.443 121.223 0.007 0.000 2.290 262 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 262 L C 0.821 177.694 176.870 0.005 0.000 1.078 262 L CA -0.036 54.807 54.840 0.006 0.000 0.815 262 L CB 0.915 42.977 42.059 0.005 0.000 1.162 262 L HN 0.742 nan 8.230 nan 0.000 0.435 263 K N 1.441 121.845 120.400 0.006 0.000 2.433 263 K HA 0.706 5.026 4.320 -0.000 0.000 0.252 263 K C -0.785 175.818 176.600 0.005 0.000 1.015 263 K CA -0.725 55.565 56.287 0.005 0.000 0.860 263 K CB 1.912 34.417 32.500 0.009 0.000 1.359 263 K HN 0.382 nan 8.250 nan 0.000 0.452 264 E N -0.282 119.921 120.200 0.004 0.000 2.179 264 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 264 E C 1.001 177.604 176.600 0.005 0.000 0.945 264 E CA 0.124 56.527 56.400 0.005 0.000 0.792 264 E CB 1.338 31.041 29.700 0.004 0.000 1.125 264 E HN 1.004 nan 8.360 nan 0.000 0.397 265 A N 2.377 125.201 122.820 0.006 0.000 2.067 265 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 265 A C 2.136 179.724 177.584 0.006 0.000 1.158 265 A CA 1.957 53.998 52.037 0.006 0.000 0.661 265 A CB -0.940 18.064 19.000 0.006 0.000 0.801 265 A HN 0.824 nan 8.150 nan 0.000 0.452 266 T N -2.541 112.018 114.554 0.008 0.000 2.881 266 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 266 T C 1.686 176.391 174.700 0.008 0.000 1.068 266 T CA 1.921 64.028 62.100 0.011 0.000 1.131 266 T CB -0.427 68.448 68.868 0.013 0.000 0.871 266 T HN 0.546 nan 8.240 nan 0.000 0.479 267 K N 0.698 121.099 120.400 0.002 0.000 2.374 267 K HA 0.508 4.828 4.320 -0.000 0.000 0.196 267 K C 0.885 177.484 176.600 -0.002 0.000 1.023 267 K CA -0.202 56.082 56.287 -0.006 0.000 1.103 267 K CB -0.640 31.850 32.500 -0.016 0.000 0.848 267 K HN 0.661 nan 8.250 nan 0.000 0.528 268 I N 2.965 123.537 120.570 0.004 0.000 3.015 268 I HA -0.133 4.036 4.170 -0.000 0.000 0.309 268 I C 0.179 176.302 176.117 0.011 0.000 1.229 268 I CA 0.469 61.774 61.300 0.008 0.000 1.430 268 I CB 0.190 38.193 38.000 0.004 0.000 1.347 268 I HN 0.404 nan 8.210 nan 0.000 0.544 269 N N 7.214 125.931 118.700 0.028 0.000 2.504 269 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 269 N C 0.482 176.034 175.510 0.071 0.000 1.052 269 N CA -0.512 52.570 53.050 0.054 0.000 0.887 269 N CB 1.612 40.145 38.487 0.078 0.000 1.323 269 N HN 0.504 nan 8.380 nan 0.000 0.509 270 L N 1.615 122.870 121.223 0.053 0.000 2.046 270 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 270 L C 2.219 179.117 176.870 0.046 0.000 1.077 270 L CA 0.989 55.851 54.840 0.038 0.000 0.747 270 L CB -0.295 41.772 42.059 0.013 0.000 0.896 270 L HN 0.459 nan 8.230 nan 0.000 0.432 271 S N -0.151 115.591 115.700 0.070 0.000 2.383 271 S HA -0.062 4.407 4.470 -0.000 0.000 0.227 271 S C 1.973 176.577 174.600 0.007 0.000 1.026 271 S CA 1.037 59.231 58.200 -0.009 0.000 0.981 271 S CB -0.161 62.943 63.200 -0.160 0.000 0.818 271 S HN 0.276 nan 8.310 nan 0.000 0.472 272 L N 0.681 121.967 121.223 0.105 0.000 2.056 272 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 272 L C 2.539 179.480 176.870 0.118 0.000 1.078 272 L CA 0.829 55.749 54.840 0.134 0.000 0.749 272 L CB -0.645 41.508 42.059 0.157 0.000 0.901 272 L HN 0.263 nan 8.230 nan 0.000 0.433 273 S N 0.191 115.944 115.700 0.088 0.000 2.365 273 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 273 S C 2.176 176.813 174.600 0.062 0.000 1.039 273 S CA 1.509 59.754 58.200 0.075 0.000 1.033 273 S CB -0.323 62.908 63.200 0.052 0.000 0.887 273 S HN 0.523 nan 8.310 nan 0.000 0.447 274 A N 1.182 124.025 122.820 0.039 0.000 1.902 274 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 274 A C 2.120 179.712 177.584 0.012 0.000 1.181 274 A CA 1.439 53.485 52.037 0.015 0.000 0.623 274 A CB -0.775 18.228 19.000 0.004 0.000 0.818 274 A HN 0.410 nan 8.150 nan 0.000 0.443 275 L N 0.322 121.563 121.223 0.030 0.000 2.012 275 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 275 L C 2.418 179.336 176.870 0.079 0.000 1.073 275 L CA 2.492 57.356 54.840 0.040 0.000 0.748 275 L CB -1.209 40.888 42.059 0.062 0.000 0.891 275 L HN 0.317 nan 8.230 nan 0.000 0.431 276 G N -0.843 108.051 108.800 0.157 0.000 2.440 276 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 276 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 276 G C 1.428 176.340 174.900 0.019 0.000 1.154 276 G CA 0.926 46.115 45.100 0.150 0.000 0.767 276 G HN 0.489 nan 8.290 nan 0.000 0.552 277 N N 0.292 118.997 118.700 0.008 0.000 2.188 277 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 277 N C 2.304 177.758 175.510 -0.093 0.000 1.018 277 N CA 0.898 53.928 53.050 -0.033 0.000 0.858 277 N CB -0.451 38.023 38.487 -0.023 0.000 0.989 277 N HN 0.212 nan 8.380 nan 0.000 0.426 278 V N 1.816 121.662 119.914 -0.113 0.000 2.261 278 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 278 V C 2.265 178.263 176.094 -0.161 0.000 1.047 278 V CA 1.232 63.413 62.300 -0.198 0.000 1.015 278 V CB -0.374 31.345 31.823 -0.173 0.000 0.642 278 V HN 0.207 nan 8.190 nan 0.000 0.446 279 I N -0.279 120.222 120.570 -0.115 0.000 2.226 279 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 279 I C 2.585 178.622 176.117 -0.132 0.000 1.100 279 I CA 1.481 62.704 61.300 -0.129 0.000 1.374 279 I CB -0.419 37.463 38.000 -0.197 0.000 1.057 279 I HN 0.249 nan 8.210 nan 0.000 0.413 280 S N 0.732 116.359 115.700 -0.122 0.000 2.359 280 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 280 S C 2.241 176.791 174.600 -0.083 0.000 1.035 280 S CA 1.478 59.621 58.200 -0.094 0.000 1.018 280 S CB -0.328 62.833 63.200 -0.065 0.000 0.876 280 S HN 0.556 nan 8.310 nan 0.000 0.448 281 A N 0.994 123.753 122.820 -0.101 0.000 1.969 281 A HA 0.062 4.381 4.320 -0.000 0.000 0.218 281 A C 2.072 179.595 177.584 -0.102 0.000 1.169 281 A CA 0.966 52.939 52.037 -0.106 0.000 0.635 281 A CB -0.580 18.328 19.000 -0.154 0.000 0.810 281 A HN 0.457 nan 8.150 nan 0.000 0.445 282 L N -0.294 120.862 121.223 -0.110 0.000 2.141 282 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 282 L C 2.221 179.062 176.870 -0.048 0.000 1.094 282 L CA 1.396 56.191 54.840 -0.075 0.000 0.763 282 L CB -0.164 41.861 42.059 -0.058 0.000 0.908 282 L HN 0.450 nan 8.230 nan 0.000 0.437 283 V N -3.882 115.999 119.914 -0.055 0.000 3.621 283 V HA 0.059 4.179 4.120 -0.000 0.000 0.285 283 V C 1.530 177.602 176.094 -0.036 0.000 1.346 283 V CA 0.550 62.825 62.300 -0.042 0.000 1.104 283 V CB -0.226 31.567 31.823 -0.050 0.000 0.913 283 V HN 0.416 nan 8.190 nan 0.000 0.432 284 D N 1.363 121.740 120.400 -0.038 0.000 2.312 284 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 284 D C 1.236 177.524 176.300 -0.020 0.000 0.964 284 D CA 1.154 55.137 54.000 -0.029 0.000 0.877 284 D CB -0.117 40.666 40.800 -0.029 0.000 0.924 284 D HN 1.074 nan 8.370 nan 0.000 0.515 290 I N 6.897 127.065 120.570 -0.670 0.000 2.304 290 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 290 I C -2.043 173.485 176.117 -0.982 0.000 1.018 290 I CA -2.691 58.156 61.300 -0.755 0.000 1.260 290 I CB 1.028 38.546 38.000 -0.803 0.000 1.390 290 I HN 0.536 nan 8.210 nan 0.000 0.475 291 P HA 0.108 nan 4.420 nan 0.000 0.218 291 P C 0.425 177.602 177.300 -0.205 0.000 1.793 291 P CA -0.147 62.738 63.100 -0.358 0.000 0.941 291 P CB -0.196 31.427 31.700 -0.129 0.000 1.919 292 Y N 0.648 120.873 120.300 -0.124 0.000 2.181 292 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 292 Y C 2.759 178.637 175.900 -0.036 0.000 1.146 292 Y CA 1.251 59.309 58.100 -0.070 0.000 1.164 292 Y CB -1.110 37.312 38.460 -0.063 0.000 0.982 292 Y HN 0.034 nan 8.280 nan 0.000 0.515 293 R N -0.099 120.491 120.500 0.151 0.000 2.285 293 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 293 R C 1.215 177.552 176.300 0.061 0.000 1.068 293 R CA 1.049 57.207 56.100 0.096 0.000 1.004 293 R CB -0.981 29.378 30.300 0.098 0.000 0.873 293 R HN 0.450 nan 8.270 nan 0.000 0.467 294 D N 0.101 120.533 120.400 0.054 0.000 2.310 294 D HA -0.006 4.634 4.640 -0.000 0.000 0.212 294 D C 0.616 176.928 176.300 0.020 0.000 0.965 294 D CA 1.218 55.238 54.000 0.034 0.000 0.879 294 D CB 0.101 40.916 40.800 0.026 0.000 0.921 294 D HN 0.486 nan 8.370 nan 0.000 0.510 295 S N -1.879 113.832 115.700 0.018 0.000 2.596 295 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 295 S C 0.596 175.194 174.600 -0.004 0.000 1.155 295 S CA -0.891 57.310 58.200 0.002 0.000 0.827 295 S CB 2.102 65.296 63.200 -0.009 0.000 1.130 295 S HN -0.326 nan 8.310 nan 0.000 0.467 296 K N 0.426 120.818 120.400 -0.014 0.000 2.026 296 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 296 K C 1.893 178.473 176.600 -0.033 0.000 1.048 296 K CA 1.265 57.541 56.287 -0.018 0.000 0.929 296 K CB -1.116 31.379 32.500 -0.009 0.000 0.713 296 K HN 0.565 nan 8.250 nan 0.000 0.439 297 L N 1.780 122.963 121.223 -0.068 0.000 1.989 297 L HA -0.200 4.139 4.340 -0.000 0.000 0.211 297 L C 2.352 179.180 176.870 -0.069 0.000 1.071 297 L CA 2.561 57.333 54.840 -0.112 0.000 0.749 297 L CB -1.159 40.753 42.059 -0.245 0.000 0.890 297 L HN 0.436 nan 8.230 nan 0.000 0.431 298 T N -3.555 110.978 114.554 -0.034 0.000 2.951 298 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 298 T C 2.060 176.799 174.700 0.066 0.000 1.073 298 T CA 0.966 63.086 62.100 0.033 0.000 1.134 298 T CB -0.411 68.495 68.868 0.063 0.000 0.884 298 T HN 0.344 nan 8.240 nan 0.000 0.479 299 R N 0.417 120.933 120.500 0.027 0.000 2.062 299 R HA 0.192 4.532 4.340 -0.000 0.000 0.231 299 R C 2.589 178.863 176.300 -0.044 0.000 1.136 299 R CA 1.212 57.310 56.100 -0.003 0.000 0.948 299 R CB -0.577 29.720 30.300 -0.005 0.000 0.845 299 R HN 0.358 nan 8.270 nan 0.000 0.430 300 L N 0.751 121.955 121.223 -0.032 0.000 2.079 300 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 300 L C 1.803 178.650 176.870 -0.038 0.000 1.081 300 L CA 1.191 56.015 54.840 -0.027 0.000 0.752 300 L CB -0.176 41.876 42.059 -0.012 0.000 0.896 300 L HN 0.261 nan 8.230 nan 0.000 0.433 301 L N -0.576 120.619 121.223 -0.047 0.000 2.653 301 L HA -0.010 4.330 4.340 -0.000 0.000 0.232 301 L C 2.099 178.927 176.870 -0.070 0.000 1.169 301 L CA -0.097 54.712 54.840 -0.051 0.000 0.951 301 L CB -0.186 41.822 42.059 -0.085 0.000 1.181 301 L HN 0.358 nan 8.230 nan 0.000 0.460 302 Q N 0.780 120.483 119.800 -0.163 0.000 2.061 302 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 302 Q C 1.402 177.189 176.000 -0.354 0.000 0.984 302 Q CA 1.994 57.514 55.803 -0.473 0.000 0.846 302 Q CB 0.199 28.490 28.738 -0.745 0.000 0.902 302 Q HN 0.415 nan 8.270 nan 0.000 0.421 303 D N -0.200 120.080 120.400 -0.200 0.000 2.149 303 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 303 D C 1.961 178.249 176.300 -0.019 0.000 0.990 303 D CA 1.370 55.314 54.000 -0.094 0.000 0.839 303 D CB -0.093 40.681 40.800 -0.044 0.000 0.948 303 D HN 0.215 nan 8.370 nan 0.000 0.460 304 S N -0.241 115.459 115.700 -0.000 0.000 2.447 304 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 304 S C 1.166 175.814 174.600 0.081 0.000 1.006 304 S CA 0.363 58.597 58.200 0.056 0.000 0.957 304 S CB 0.312 63.549 63.200 0.063 0.000 0.773 304 S HN 0.227 nan 8.310 nan 0.000 0.507 305 L N 1.282 122.549 121.223 0.074 0.000 2.445 305 L HA 0.483 4.823 4.340 -0.000 0.000 0.252 305 L C 0.945 177.924 176.870 0.182 0.000 1.105 305 L CA -0.364 54.553 54.840 0.128 0.000 0.943 305 L CB 0.666 42.802 42.059 0.128 0.000 1.277 305 L HN 0.353 nan 8.230 nan 0.000 0.465 306 G N 1.152 110.026 108.800 0.123 0.000 2.159 306 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.227 306 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.227 306 G C 0.302 175.257 174.900 0.092 0.000 0.986 306 G CA -0.103 45.070 45.100 0.122 0.000 0.651 306 G HN 0.764 nan 8.290 nan 0.000 0.523 307 G N -0.305 108.524 108.800 0.048 0.000 3.211 307 G HA2 0.483 4.442 3.960 -0.000 0.000 0.167 307 G HA3 0.483 4.442 3.960 -0.000 0.000 0.167 307 G C -0.073 174.843 174.900 0.027 0.000 1.212 307 G CA 0.192 45.297 45.100 0.008 0.000 0.928 307 G HN 0.613 nan 8.290 nan 0.000 0.607 308 N N 0.788 119.499 118.700 0.018 0.000 3.245 308 N HA 0.527 5.267 4.740 -0.000 0.000 0.296 308 N C -0.400 175.157 175.510 0.078 0.000 1.254 308 N CA 0.280 53.361 53.050 0.052 0.000 1.190 308 N CB -0.279 38.230 38.487 0.036 0.000 1.460 308 N HN 0.749 nan 8.380 nan 0.000 0.538 309 A N 1.295 124.168 122.820 0.088 0.000 2.599 309 A HA 0.444 4.764 4.320 -0.000 0.000 0.294 309 A C -1.035 176.589 177.584 0.065 0.000 1.055 309 A CA -0.925 51.169 52.037 0.096 0.000 0.683 309 A CB 1.048 20.094 19.000 0.075 0.000 1.278 309 A HN 0.339 nan 8.150 nan 0.000 0.412 310 K N 0.683 121.105 120.400 0.036 0.000 2.143 310 K HA 0.693 5.013 4.320 -0.000 0.000 0.272 310 K C -0.812 175.813 176.600 0.042 0.000 1.001 310 K CA -0.168 56.112 56.287 -0.012 0.000 0.915 310 K CB 1.591 34.027 32.500 -0.108 0.000 1.047 310 K HN 0.629 nan 8.250 nan 0.000 0.458 311 T N 1.084 115.672 114.554 0.057 0.000 2.916 311 T HA 0.333 4.682 4.350 -0.000 0.000 0.298 311 T C -1.092 173.655 174.700 0.079 0.000 1.031 311 T CA -0.687 61.481 62.100 0.113 0.000 0.993 311 T CB 1.658 70.637 68.868 0.185 0.000 1.045 311 T HN 0.170 nan 8.240 nan 0.000 0.454 312 V N 3.827 123.782 119.914 0.067 0.000 2.444 312 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 312 V C -0.224 175.748 176.094 -0.203 0.000 1.022 312 V CA -0.817 61.483 62.300 -0.002 0.000 0.850 312 V CB 1.687 33.560 31.823 0.083 0.000 0.992 312 V HN 0.902 nan 8.190 nan 0.000 0.426 313 M N 5.740 125.126 119.600 -0.356 0.000 2.180 313 M HA 0.602 5.081 4.480 -0.000 0.000 0.350 313 M C -1.364 174.717 176.300 -0.365 0.000 1.125 313 M CA -0.411 54.411 55.300 -0.796 0.000 1.031 313 M CB 1.422 33.605 32.600 -0.695 0.000 1.623 313 M HN 0.448 nan 8.290 nan 0.000 0.451 314 V N 5.153 124.886 119.914 -0.303 0.000 2.333 314 V HA 0.532 4.652 4.120 -0.000 0.000 0.274 314 V C 0.153 176.214 176.094 -0.056 0.000 1.028 314 V CA -0.762 61.490 62.300 -0.081 0.000 0.851 314 V CB 0.838 32.695 31.823 0.056 0.000 1.000 314 V HN 0.922 nan 8.190 nan 0.000 0.456 315 A N 4.699 127.471 122.820 -0.080 0.000 2.279 315 A HA 0.552 4.871 4.320 -0.000 0.000 0.306 315 A C 0.109 177.684 177.584 -0.016 0.000 1.300 315 A CA -0.436 51.593 52.037 -0.012 0.000 0.925 315 A CB -0.307 18.612 19.000 -0.136 0.000 1.152 315 A HN 0.875 nan 8.150 nan 0.000 0.544 316 N N 0.681 119.404 118.700 0.038 0.000 2.455 316 N HA 0.510 5.250 4.740 -0.000 0.000 0.280 316 N C -0.328 175.193 175.510 0.018 0.000 1.055 316 N CA -0.242 52.827 53.050 0.031 0.000 0.961 316 N CB 2.006 40.518 38.487 0.042 0.000 1.121 316 N HN 0.597 nan 8.380 nan 0.000 0.476 317 V N -1.341 118.591 119.914 0.029 0.000 3.078 317 V HA 0.948 5.068 4.120 -0.000 0.000 0.311 317 V C 0.230 176.359 176.094 0.059 0.000 1.138 317 V CA -0.947 61.372 62.300 0.031 0.000 1.007 317 V CB 1.514 33.352 31.823 0.026 0.000 1.045 317 V HN 0.581 nan 8.190 nan 0.000 0.432 318 G N 0.733 109.564 108.800 0.051 0.000 2.441 318 G HA2 0.749 4.709 3.960 -0.000 0.000 0.334 318 G HA3 0.749 4.709 3.960 -0.000 0.000 0.334 318 G C -1.920 173.022 174.900 0.070 0.000 1.161 318 G CA -1.324 43.813 45.100 0.062 0.000 0.935 318 G HN 0.690 nan 8.290 nan 0.000 0.488 319 P HA 0.187 nan 4.420 nan 0.000 0.251 319 P C 0.699 178.008 177.300 0.015 0.000 1.223 319 P CA 0.251 63.374 63.100 0.038 0.000 0.796 319 P CB 0.569 32.235 31.700 -0.056 0.000 1.068 320 A N 0.882 123.717 122.820 0.025 0.000 2.371 320 A HA 0.350 4.669 4.320 -0.000 0.000 0.257 320 A C 1.676 179.251 177.584 -0.015 0.000 1.089 320 A CA 0.211 52.268 52.037 0.033 0.000 0.794 320 A CB 0.291 19.341 19.000 0.083 0.000 1.029 320 A HN 0.168 nan 8.150 nan 0.000 0.488 321 S N 0.987 116.676 115.700 -0.018 0.000 2.399 321 S HA -0.241 4.228 4.470 -0.000 0.000 0.231 321 S C 1.662 176.180 174.600 -0.137 0.000 1.022 321 S CA 1.663 59.837 58.200 -0.043 0.000 0.983 321 S CB -0.771 62.435 63.200 0.009 0.000 0.803 321 S HN 0.830 nan 8.310 nan 0.000 0.480 322 Y N 3.356 123.352 120.300 -0.506 0.000 2.207 322 Y HA -0.059 4.490 4.550 -0.000 0.000 0.287 322 Y C 1.562 177.288 175.900 -0.290 0.000 1.156 322 Y CA 1.718 59.462 58.100 -0.592 0.000 1.182 322 Y CB -0.380 37.349 38.460 -1.218 0.000 0.979 322 Y HN 0.288 nan 8.280 nan 0.000 0.521 323 N N -0.228 118.378 118.700 -0.156 0.000 2.276 323 N HA -0.022 4.718 4.740 -0.000 0.000 0.212 323 N C 1.684 177.138 175.510 -0.092 0.000 1.127 323 N CA 0.443 53.418 53.050 -0.125 0.000 0.834 323 N CB 0.564 39.039 38.487 -0.020 0.000 1.014 323 N HN 0.300 nan 8.380 nan 0.000 0.491 324 V N 1.165 121.023 119.914 -0.092 0.000 2.407 324 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 324 V C 2.066 178.147 176.094 -0.020 0.000 1.055 324 V CA 2.000 64.280 62.300 -0.034 0.000 1.049 324 V CB -0.019 31.795 31.823 -0.016 0.000 0.662 324 V HN 0.205 nan 8.190 nan 0.000 0.455 325 E N -1.050 119.121 120.200 -0.049 0.000 2.072 325 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 325 E C 2.227 178.818 176.600 -0.015 0.000 0.985 325 E CA 1.157 57.543 56.400 -0.024 0.000 0.801 325 E CB -0.396 29.277 29.700 -0.044 0.000 0.750 325 E HN 0.707 nan 8.360 nan 0.000 0.452 326 E N 0.035 120.212 120.200 -0.039 0.000 2.106 326 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 326 E C 2.343 178.939 176.600 -0.007 0.000 0.984 326 E CA 1.315 57.700 56.400 -0.025 0.000 0.806 326 E CB -0.710 28.962 29.700 -0.046 0.000 0.750 326 E HN 0.370 nan 8.360 nan 0.000 0.458 327 T N 1.544 116.094 114.554 -0.008 0.000 2.684 327 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 327 T C 2.064 176.762 174.700 -0.003 0.000 1.036 327 T CA 0.964 63.065 62.100 0.002 0.000 1.148 327 T CB -0.266 68.611 68.868 0.016 0.000 0.863 327 T HN 0.107 nan 8.240 nan 0.000 0.436 328 L N 0.635 121.871 121.223 0.022 0.000 2.046 328 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 328 L C 2.911 179.798 176.870 0.029 0.000 1.077 328 L CA 1.230 56.094 54.840 0.039 0.000 0.747 328 L CB -0.968 41.155 42.059 0.108 0.000 0.896 328 L HN 0.307 nan 8.230 nan 0.000 0.432 329 T N -1.375 113.210 114.554 0.052 0.000 2.708 329 T HA -0.188 4.161 4.350 -0.000 0.000 0.266 329 T C 1.882 176.655 174.700 0.122 0.000 1.037 329 T CA 1.912 64.066 62.100 0.090 0.000 1.146 329 T CB -0.297 68.617 68.868 0.077 0.000 0.865 329 T HN 0.343 nan 8.240 nan 0.000 0.435 330 T N 2.477 117.086 114.554 0.092 0.000 2.684 330 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 330 T C 1.988 176.731 174.700 0.071 0.000 1.036 330 T CA 0.978 63.166 62.100 0.147 0.000 1.148 330 T CB -0.501 68.426 68.868 0.099 0.000 0.863 330 T HN 0.251 nan 8.240 nan 0.000 0.436 331 L N 0.290 121.450 121.223 -0.106 0.000 2.046 331 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 331 L C 2.919 179.634 176.870 -0.258 0.000 1.077 331 L CA 1.394 56.038 54.840 -0.327 0.000 0.747 331 L CB -0.503 41.056 42.059 -0.833 0.000 0.896 331 L HN 0.165 nan 8.230 nan 0.000 0.432 332 R N -1.067 119.356 120.500 -0.129 0.000 2.081 332 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 332 R C 2.302 178.688 176.300 0.144 0.000 1.131 332 R CA 1.851 58.024 56.100 0.121 0.000 0.960 332 R CB -0.588 29.820 30.300 0.180 0.000 0.856 332 R HN 0.297 nan 8.270 nan 0.000 0.436 333 Y N 1.130 121.442 120.300 0.019 0.000 2.114 333 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 333 Y C 2.405 178.282 175.900 -0.038 0.000 1.143 333 Y CA 1.621 59.707 58.100 -0.022 0.000 1.135 333 Y CB -0.260 38.165 38.460 -0.058 0.000 0.980 333 Y HN 0.069 nan 8.280 nan 0.000 0.499 334 A N 0.212 123.161 122.820 0.214 0.000 1.902 334 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 334 A C 2.041 179.808 177.584 0.303 0.000 1.181 334 A CA 1.998 54.144 52.037 0.182 0.000 0.623 334 A CB -1.130 17.903 19.000 0.054 0.000 0.818 334 A HN 0.630 nan 8.150 nan 0.000 0.443 335 N N -0.224 118.688 118.700 0.353 0.000 2.094 335 N HA -0.216 4.523 4.740 -0.000 0.000 0.191 335 N C 1.887 177.447 175.510 0.084 0.000 1.023 335 N CA 1.926 55.104 53.050 0.213 0.000 0.857 335 N CB -0.348 38.274 38.487 0.225 0.000 1.013 335 N HN 0.552 nan 8.380 nan 0.000 0.426 336 R N -0.202 120.316 120.500 0.030 0.000 2.081 336 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 336 R C 1.928 178.192 176.300 -0.061 0.000 1.131 336 R CA 1.438 57.509 56.100 -0.048 0.000 0.960 336 R CB -0.388 29.834 30.300 -0.131 0.000 0.856 336 R HN 0.274 nan 8.270 nan 0.000 0.436 337 A N 1.305 124.085 122.820 -0.068 0.000 1.972 337 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 337 A C 1.853 179.459 177.584 0.035 0.000 1.169 337 A CA 1.427 53.446 52.037 -0.030 0.000 0.635 337 A CB -0.317 18.689 19.000 0.009 0.000 0.810 337 A HN 0.368 nan 8.150 nan 0.000 0.446 338 K N -0.099 120.338 120.400 0.063 0.000 2.228 338 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 338 K C 1.093 177.710 176.600 0.028 0.000 1.045 338 K CA 1.747 58.070 56.287 0.061 0.000 0.931 338 K CB -0.368 32.169 32.500 0.061 0.000 0.727 338 K HN 0.653 nan 8.250 nan 0.000 0.458 339 N N 0.402 119.108 118.700 0.011 0.000 2.461 339 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 339 N C -0.017 175.496 175.510 0.003 0.000 1.134 339 N CA -0.006 53.044 53.050 -0.000 0.000 0.878 339 N CB 0.144 38.623 38.487 -0.013 0.000 0.972 339 N HN 0.076 nan 8.380 nan 0.000 0.456 340 I N 1.273 121.851 120.570 0.013 0.000 2.556 340 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 340 I C 0.106 176.241 176.117 0.031 0.000 1.114 340 I CA -0.030 61.284 61.300 0.023 0.000 1.418 340 I CB 0.616 38.641 38.000 0.042 0.000 1.394 340 I HN -0.137 nan 8.210 nan 0.000 0.552 341 K N 4.945 125.362 120.400 0.029 0.000 2.265 341 K HA 0.381 4.700 4.320 -0.000 0.000 0.267 341 K C -0.502 176.123 176.600 0.041 0.000 0.994 341 K CA -0.809 55.495 56.287 0.029 0.000 0.860 341 K CB 1.204 33.717 32.500 0.022 0.000 1.099 341 K HN 0.486 nan 8.250 nan 0.000 0.448 342 N N 1.283 120.007 118.700 0.040 0.000 2.485 342 N HA 0.532 5.271 4.740 -0.000 0.000 0.280 342 N C -0.031 175.504 175.510 0.042 0.000 1.205 342 N CA -0.561 52.517 53.050 0.046 0.000 0.959 342 N CB 1.255 39.771 38.487 0.047 0.000 1.206 342 N HN 0.593 nan 8.380 nan 0.000 0.545 343 K N 0.628 121.059 120.400 0.051 0.000 2.954 343 K HA 0.336 4.656 4.320 -0.000 0.000 0.171 343 K C -2.734 173.918 176.600 0.087 0.000 1.079 343 K CA -1.490 54.832 56.287 0.059 0.000 0.908 343 K CB -0.111 32.420 32.500 0.050 0.000 1.142 343 K HN 0.445 nan 8.250 nan 0.000 0.613 344 P HA 0.462 nan 4.420 nan 0.000 0.276 344 P C -0.136 177.371 177.300 0.346 0.000 1.230 344 P CA 0.043 63.270 63.100 0.212 0.000 0.776 344 P CB 1.263 33.044 31.700 0.135 0.000 0.888 345 R N 1.995 122.675 120.500 0.301 0.000 2.807 345 R HA 0.537 4.877 4.340 -0.000 0.000 0.276 345 R C -0.525 175.623 176.300 -0.253 0.000 0.979 345 R CA -0.831 55.338 56.100 0.116 0.000 0.928 345 R CB 0.395 30.710 30.300 0.025 0.000 1.191 345 R HN 0.381 nan 8.270 nan 0.000 0.471 346 V N 3.130 122.648 119.914 -0.660 0.000 2.529 346 V HA 0.084 4.203 4.120 -0.000 0.000 0.292 346 V C 0.061 175.958 176.094 -0.328 0.000 1.028 346 V CA -0.478 61.358 62.300 -0.772 0.000 1.074 346 V CB 1.001 32.430 31.823 -0.656 0.000 0.958 346 V HN 0.852 nan 8.190 nan 0.000 0.481 347 N N 4.996 123.548 118.700 -0.247 0.000 2.663 347 N HA 0.378 5.118 4.740 -0.000 0.000 0.250 347 N C 0.202 175.647 175.510 -0.109 0.000 1.129 347 N CA 0.198 53.172 53.050 -0.127 0.000 0.995 347 N CB 1.029 39.469 38.487 -0.078 0.000 1.324 347 N HN 0.917 nan 8.380 nan 0.000 0.512 348 E N 0.000 120.139 120.200 -0.102 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 348 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440