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 2h7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.912 176.870 0.070 0.000 1.165 1 L CA 0.000 54.878 54.840 0.063 0.000 0.813 1 L CB 0.000 42.106 42.059 0.079 0.000 0.961 2 P HA 0.150 nan 4.420 nan 0.000 0.269 2 P C -0.348 177.026 177.300 0.123 0.000 1.209 2 P CA -0.204 62.925 63.100 0.047 0.000 0.776 2 P CB 0.870 32.552 31.700 -0.030 0.000 0.876 3 D N -0.413 120.017 120.400 0.051 0.000 2.178 3 D HA -0.025 4.615 4.640 -0.001 0.000 0.202 3 D C 0.134 176.491 176.300 0.094 0.000 0.974 3 D CA 1.309 55.349 54.000 0.067 0.000 0.841 3 D CB 0.192 40.986 40.800 -0.009 0.000 0.953 3 D HN 0.271 nan 8.370 nan 0.000 0.478 4 S N -0.799 114.845 115.700 -0.093 0.000 2.540 4 S HA 0.581 5.050 4.470 -0.001 0.000 0.275 4 S C -0.704 173.572 174.600 -0.539 0.000 1.123 4 S CA -0.776 57.229 58.200 -0.326 0.000 0.907 4 S CB 3.114 66.191 63.200 -0.205 0.000 1.081 4 S HN -0.192 nan 8.310 nan 0.000 0.476 5 V N 2.078 121.497 119.914 -0.824 0.000 2.841 5 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 5 V C -1.449 174.399 176.094 -0.409 0.000 1.090 5 V CA -0.640 61.264 62.300 -0.660 0.000 0.930 5 V CB 2.236 33.583 31.823 -0.794 0.000 1.014 5 V HN 0.904 nan 8.190 nan 0.000 0.425 6 D N 2.138 122.334 120.400 -0.340 0.000 2.386 6 D HA 0.268 4.907 4.640 -0.001 0.000 0.247 6 D C 0.009 176.210 176.300 -0.166 0.000 1.336 6 D CA -0.450 53.458 54.000 -0.154 0.000 0.976 6 D CB 1.131 41.871 40.800 -0.100 0.000 1.257 6 D HN 0.477 nan 8.370 nan 0.000 0.570 7 W N 2.637 123.930 121.300 -0.012 0.000 2.525 7 W HA 0.020 4.679 4.660 -0.001 0.000 0.259 7 W C 2.099 178.624 176.519 0.010 0.000 1.253 7 W CA 0.145 57.493 57.345 0.005 0.000 1.262 7 W CB 0.171 29.651 29.460 0.032 0.000 1.122 7 W HN 0.321 nan 8.180 nan 0.000 0.607 8 R N 0.255 120.856 120.500 0.168 0.000 2.120 8 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 8 R C 1.616 177.943 176.300 0.044 0.000 1.123 8 R CA 1.421 57.580 56.100 0.098 0.000 0.975 8 R CB -0.407 29.905 30.300 0.020 0.000 0.866 8 R HN 0.335 nan 8.270 nan 0.000 0.446 9 E N 0.542 120.735 120.200 -0.011 0.000 2.268 9 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 9 E C 1.166 177.750 176.600 -0.027 0.000 0.995 9 E CA 0.888 57.263 56.400 -0.043 0.000 0.836 9 E CB 0.171 29.812 29.700 -0.098 0.000 0.763 9 E HN 0.121 nan 8.360 nan 0.000 0.491 10 K N -0.600 119.801 120.400 0.001 0.000 2.404 10 K HA 0.119 4.438 4.320 -0.001 0.000 0.194 10 K C 0.807 177.475 176.600 0.113 0.000 1.023 10 K CA 0.537 56.851 56.287 0.046 0.000 1.094 10 K CB 0.747 33.294 32.500 0.077 0.000 0.841 10 K HN 0.177 nan 8.250 nan 0.000 0.523 11 G N 0.018 108.882 108.800 0.105 0.000 2.160 11 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.251 11 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.251 11 G C 0.666 175.643 174.900 0.129 0.000 1.008 11 G CA 0.387 45.547 45.100 0.100 0.000 0.724 11 G HN 0.403 nan 8.290 nan 0.000 0.514 12 C N -0.060 119.352 119.300 0.187 0.000 2.974 12 C HA 0.558 5.017 4.460 -0.001 0.000 0.282 12 C C 0.978 176.049 174.990 0.136 0.000 1.292 12 C CA -0.062 59.060 59.018 0.173 0.000 1.710 12 C CB -0.498 27.400 27.740 0.262 0.000 2.036 12 C HN 0.410 nan 8.230 nan 0.000 0.629 13 V N 1.611 121.614 119.914 0.150 0.000 2.531 13 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 13 V C 0.508 176.682 176.094 0.133 0.000 1.034 13 V CA -0.267 62.123 62.300 0.151 0.000 0.865 13 V CB 1.895 33.846 31.823 0.214 0.000 0.995 13 V HN 0.444 nan 8.190 nan 0.000 0.424 14 T N 1.439 116.060 114.554 0.111 0.000 2.770 14 T HA 0.493 4.842 4.350 -0.001 0.000 0.281 14 T C 0.121 174.887 174.700 0.111 0.000 0.981 14 T CA -0.663 61.495 62.100 0.097 0.000 0.955 14 T CB 0.656 69.570 68.868 0.077 0.000 1.060 14 T HN 0.568 nan 8.240 nan 0.000 0.531 15 E N 0.151 120.407 120.200 0.094 0.000 2.437 15 E HA 0.287 4.636 4.350 -0.001 0.000 0.263 15 E C -0.286 176.355 176.600 0.069 0.000 1.030 15 E CA -0.061 56.397 56.400 0.098 0.000 0.934 15 E CB 0.109 29.861 29.700 0.086 0.000 0.943 15 E HN 0.471 nan 8.360 nan 0.000 0.444 16 V N 3.908 123.866 119.914 0.073 0.000 2.655 16 V HA 0.003 4.123 4.120 -0.001 0.000 0.300 16 V C 0.481 176.551 176.094 -0.040 0.000 1.044 16 V CA 0.124 62.411 62.300 -0.021 0.000 1.095 16 V CB 0.442 32.262 31.823 -0.005 0.000 0.952 16 V HN 0.486 nan 8.190 nan 0.000 0.485 17 K N 3.333 123.613 120.400 -0.199 0.000 2.139 17 K HA 0.440 4.759 4.320 -0.001 0.000 0.243 17 K C -0.924 175.472 176.600 -0.340 0.000 0.983 17 K CA -0.740 55.358 56.287 -0.315 0.000 0.890 17 K CB 1.620 33.738 32.500 -0.636 0.000 1.090 17 K HN 0.604 nan 8.250 nan 0.000 0.445 18 Y N 2.173 122.235 120.300 -0.397 0.000 2.376 18 Y HA 0.076 4.625 4.550 -0.001 0.000 0.326 18 Y C 1.278 177.057 175.900 -0.202 0.000 0.970 18 Y CA -0.343 57.612 58.100 -0.242 0.000 1.248 18 Y CB 1.032 39.426 38.460 -0.109 0.000 1.117 18 Y HN 0.610 nan 8.280 nan 0.000 0.476 19 Q N 4.396 123.855 119.800 -0.568 0.000 2.297 19 Q HA 0.243 4.582 4.340 -0.001 0.000 0.204 19 Q C 1.212 177.162 176.000 -0.083 0.000 0.962 19 Q CA 0.776 56.475 55.803 -0.173 0.000 0.879 19 Q CB 0.129 28.873 28.738 0.009 0.000 0.947 19 Q HN 0.931 nan 8.270 nan 0.000 0.462 20 G N 1.730 110.071 108.800 -0.765 0.000 2.566 20 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.280 20 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.280 20 G C 0.622 175.392 174.900 -0.217 0.000 1.225 20 G CA 1.040 45.823 45.100 -0.528 0.000 0.966 20 G HN 0.787 nan 8.290 nan 0.000 0.560 21 S N -1.276 114.381 115.700 -0.073 0.000 2.607 21 S HA 0.279 4.749 4.470 -0.001 0.000 0.224 21 S C 1.113 175.709 174.600 -0.006 0.000 0.969 21 S CA 1.093 59.266 58.200 -0.044 0.000 0.927 21 S CB -0.458 62.729 63.200 -0.021 0.000 0.772 21 S HN 1.686 nan 8.310 nan 0.000 0.533 22 c N 2.519 121.141 118.600 0.037 0.000 2.319 22 c HA 0.776 5.345 4.570 -0.001 0.000 0.335 22 c C 1.231 175.404 174.090 0.137 0.000 1.274 22 c CA -0.582 55.799 56.329 0.087 0.000 1.806 22 c CB -0.289 42.285 42.510 0.106 0.000 2.329 22 c HN 0.545 nan 8.230 nan 0.000 0.524 23 G N 4.599 113.480 108.800 0.136 0.000 3.213 23 G HA2 0.447 4.406 3.960 -0.001 0.000 0.263 23 G HA3 0.447 4.406 3.960 -0.001 0.000 0.263 23 G C 0.644 175.696 174.900 0.253 0.000 0.829 23 G CA 0.417 45.626 45.100 0.181 0.000 1.983 23 G HN 1.333 nan 8.290 nan 0.000 0.616 24 A N 0.560 123.480 122.820 0.167 0.000 2.500 24 A HA 0.222 4.541 4.320 -0.001 0.000 0.267 24 A C 2.168 179.615 177.584 -0.229 0.000 1.290 24 A CA 0.546 52.496 52.037 -0.145 0.000 0.928 24 A CB -0.733 18.194 19.000 -0.122 0.000 1.066 24 A HN 0.957 nan 8.150 nan 0.000 0.516 25 C N -0.894 118.437 119.300 0.052 0.000 2.401 25 C HA -0.178 4.282 4.460 -0.001 0.000 0.276 25 C C 2.536 177.446 174.990 -0.133 0.000 1.233 25 C CA 0.980 59.992 59.018 -0.011 0.000 1.753 25 C CB -1.920 25.760 27.740 -0.100 0.000 2.029 25 C HN 0.857 nan 8.230 nan 0.000 0.478 26 W N 2.705 123.903 121.300 -0.170 0.000 2.338 26 W HA -0.046 4.613 4.660 -0.001 0.000 0.304 26 W C 2.224 178.595 176.519 -0.247 0.000 1.212 26 W CA 1.637 58.848 57.345 -0.224 0.000 1.264 26 W CB -1.613 27.697 29.460 -0.250 0.000 1.142 26 W HN 0.496 nan 8.180 nan 0.000 0.512 27 A N 0.761 122.809 122.820 -1.288 0.000 1.897 27 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 27 A C 1.889 179.012 177.584 -0.768 0.000 1.181 27 A CA 1.428 52.688 52.037 -1.294 0.000 0.620 27 A CB -1.356 16.604 19.000 -1.733 0.000 0.821 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 F N 0.212 119.851 119.950 -0.518 0.000 2.146 28 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 28 F C 2.961 178.608 175.800 -0.256 0.000 1.096 28 F CA 1.417 59.199 58.000 -0.362 0.000 1.275 28 F CB -0.617 38.168 39.000 -0.359 0.000 1.008 28 F HN 0.267 nan 8.300 nan 0.000 0.480 29 S N -0.090 115.560 115.700 -0.082 0.000 2.356 29 S HA -0.195 4.274 4.470 -0.001 0.000 0.223 29 S C 2.314 176.899 174.600 -0.026 0.000 1.032 29 S CA 1.262 59.422 58.200 -0.067 0.000 1.005 29 S CB -0.566 62.576 63.200 -0.097 0.000 0.867 29 S HN 0.292 nan 8.310 nan 0.000 0.449 30 A N 1.322 124.070 122.820 -0.121 0.000 1.873 30 A HA -0.002 4.317 4.320 -0.001 0.000 0.215 30 A C 2.482 180.137 177.584 0.117 0.000 1.186 30 A CA 1.959 53.945 52.037 -0.085 0.000 0.616 30 A CB -1.288 17.463 19.000 -0.414 0.000 0.823 30 A HN 0.976 nan 8.150 nan 0.000 0.442 31 V N -1.607 118.283 119.914 -0.040 0.000 2.407 31 V HA -0.038 4.081 4.120 -0.001 0.000 0.248 31 V C 2.359 178.478 176.094 0.043 0.000 1.055 31 V CA 2.032 64.329 62.300 -0.004 0.000 1.049 31 V CB -1.825 29.942 31.823 -0.095 0.000 0.662 31 V HN 0.411 nan 8.190 nan 0.000 0.455 32 G N 0.170 108.996 108.800 0.042 0.000 2.440 32 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 32 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 32 G C 1.749 176.676 174.900 0.045 0.000 1.154 32 G CA 1.417 46.545 45.100 0.047 0.000 0.767 32 G HN 0.910 nan 8.290 nan 0.000 0.552 33 A N 0.248 123.120 122.820 0.087 0.000 1.902 33 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 33 A C 2.347 179.934 177.584 0.006 0.000 1.181 33 A CA 1.674 53.749 52.037 0.063 0.000 0.623 33 A CB -0.417 18.695 19.000 0.186 0.000 0.818 33 A HN 0.414 nan 8.150 nan 0.000 0.443 34 L N -0.045 121.214 121.223 0.060 0.000 2.156 34 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 34 L C 2.104 178.976 176.870 0.004 0.000 1.095 34 L CA 1.995 56.843 54.840 0.013 0.000 0.770 34 L CB -0.604 41.497 42.059 0.070 0.000 0.914 34 L HN 0.506 nan 8.230 nan 0.000 0.439 35 E N -0.466 119.745 120.200 0.019 0.000 2.085 35 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 35 E C 2.195 178.794 176.600 -0.001 0.000 0.994 35 E CA 1.330 57.741 56.400 0.019 0.000 0.801 35 E CB -0.299 29.421 29.700 0.034 0.000 0.743 35 E HN 0.641 nan 8.360 nan 0.000 0.453 36 A N 1.041 123.838 122.820 -0.040 0.000 1.902 36 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 36 A C 2.108 179.630 177.584 -0.103 0.000 1.181 36 A CA 1.180 53.160 52.037 -0.095 0.000 0.623 36 A CB -0.291 18.566 19.000 -0.238 0.000 0.818 36 A HN 0.104 nan 8.150 nan 0.000 0.443 37 Q N -0.805 118.934 119.800 -0.102 0.000 2.084 37 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 37 Q C 2.102 178.086 176.000 -0.027 0.000 0.978 37 Q CA 1.382 57.140 55.803 -0.075 0.000 0.844 37 Q CB -0.762 27.935 28.738 -0.068 0.000 0.898 37 Q HN 0.589 nan 8.270 nan 0.000 0.426 38 L N 1.406 122.622 121.223 -0.011 0.000 2.042 38 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 38 L C 2.284 179.166 176.870 0.021 0.000 1.076 38 L CA 1.959 56.806 54.840 0.011 0.000 0.749 38 L CB -0.503 41.569 42.059 0.022 0.000 0.893 38 L HN 0.032 nan 8.230 nan 0.000 0.432 39 K N -0.285 120.129 120.400 0.023 0.000 2.026 39 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 39 K C 1.987 178.615 176.600 0.046 0.000 1.048 39 K CA 1.865 58.176 56.287 0.041 0.000 0.929 39 K CB -0.620 31.913 32.500 0.056 0.000 0.713 39 K HN 0.433 nan 8.250 nan 0.000 0.439 40 L N 0.443 121.689 121.223 0.037 0.000 2.083 40 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 40 L C 2.685 179.579 176.870 0.039 0.000 1.083 40 L CA 1.588 56.458 54.840 0.050 0.000 0.752 40 L CB -0.377 41.701 42.059 0.031 0.000 0.899 40 L HN 0.254 nan 8.230 nan 0.000 0.433 41 K N -0.516 119.900 120.400 0.026 0.000 2.098 41 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 41 K C 1.907 178.524 176.600 0.028 0.000 1.051 41 K CA 1.671 57.973 56.287 0.024 0.000 0.957 41 K CB 0.201 32.711 32.500 0.017 0.000 0.738 41 K HN 0.380 nan 8.250 nan 0.000 0.447 42 T N -4.519 110.052 114.554 0.030 0.000 2.985 42 T HA 0.224 4.574 4.350 -0.001 0.000 0.254 42 T C 1.205 175.925 174.700 0.033 0.000 1.021 42 T CA 0.546 62.664 62.100 0.031 0.000 0.957 42 T CB 0.820 69.706 68.868 0.031 0.000 1.047 42 T HN 0.311 nan 8.240 nan 0.000 0.511 43 G N 1.972 110.795 108.800 0.038 0.000 2.184 43 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.264 43 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.264 43 G C -0.100 174.825 174.900 0.041 0.000 0.975 43 G CA 0.199 45.324 45.100 0.041 0.000 0.642 43 G HN 0.632 nan 8.290 nan 0.000 0.536 44 K N -0.106 120.318 120.400 0.041 0.000 2.206 44 K HA 0.636 4.955 4.320 -0.001 0.000 0.264 44 K C -0.473 176.154 176.600 0.045 0.000 0.967 44 K CA -1.144 55.167 56.287 0.041 0.000 0.844 44 K CB 2.250 34.773 32.500 0.040 0.000 1.099 44 K HN 0.219 nan 8.250 nan 0.000 0.441 45 L N 3.587 124.839 121.223 0.048 0.000 2.255 45 L HA 0.314 4.653 4.340 -0.001 0.000 0.289 45 L C -1.156 175.744 176.870 0.050 0.000 1.046 45 L CA -0.459 54.412 54.840 0.052 0.000 0.816 45 L CB 1.031 43.125 42.059 0.059 0.000 1.197 45 L HN 0.312 nan 8.230 nan 0.000 0.427 46 V N 3.868 123.812 119.914 0.050 0.000 2.525 46 V HA 0.404 4.523 4.120 -0.001 0.000 0.299 46 V C 0.140 176.265 176.094 0.051 0.000 1.034 46 V CA -0.699 61.631 62.300 0.050 0.000 0.863 46 V CB 1.842 33.695 31.823 0.050 0.000 0.999 46 V HN 0.760 nan 8.190 nan 0.000 0.423 47 S N 5.635 121.367 115.700 0.053 0.000 2.516 47 S HA 0.459 4.928 4.470 -0.001 0.000 0.282 47 S C -0.060 174.567 174.600 0.045 0.000 1.286 47 S CA -0.181 58.052 58.200 0.054 0.000 1.066 47 S CB 0.105 63.343 63.200 0.063 0.000 0.884 47 S HN 0.462 nan 8.310 nan 0.000 0.491 48 L N 2.056 123.298 121.223 0.032 0.000 2.387 48 L HA 0.437 4.776 4.340 -0.001 0.000 0.266 48 L C 0.808 177.657 176.870 -0.034 0.000 1.059 48 L CA -0.648 54.202 54.840 0.016 0.000 0.801 48 L CB 1.102 43.172 42.059 0.019 0.000 1.223 48 L HN 0.494 nan 8.230 nan 0.000 0.456 49 S N 0.597 116.266 115.700 -0.052 0.000 2.416 49 S HA 0.259 4.729 4.470 -0.001 0.000 0.302 49 S C 0.990 175.411 174.600 -0.299 0.000 1.120 49 S CA -0.183 57.932 58.200 -0.142 0.000 1.067 49 S CB 0.682 63.791 63.200 -0.152 0.000 1.057 49 S HN 0.677 nan 8.310 nan 0.000 0.518 50 A N 4.428 127.005 122.820 -0.405 0.000 1.972 50 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 50 A C 2.066 179.311 177.584 -0.565 0.000 1.169 50 A CA 1.666 53.278 52.037 -0.709 0.000 0.635 50 A CB -0.647 17.483 19.000 -1.450 0.000 0.810 50 A HN 0.761 nan 8.150 nan 0.000 0.446 51 Q N 0.436 120.021 119.800 -0.358 0.000 2.124 51 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 51 Q C 1.990 177.616 176.000 -0.624 0.000 0.977 51 Q CA 1.875 57.478 55.803 -0.333 0.000 0.850 51 Q CB -0.394 28.239 28.738 -0.174 0.000 0.901 51 Q HN 0.675 nan 8.270 nan 0.000 0.429 52 N N -0.224 117.907 118.700 -0.948 0.000 2.104 52 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 52 N C 1.543 176.798 175.510 -0.425 0.000 1.024 52 N CA 1.491 54.051 53.050 -0.817 0.000 0.853 52 N CB -0.231 37.974 38.487 -0.471 0.000 1.008 52 N HN 0.378 nan 8.380 nan 0.000 0.424 53 L N -0.274 120.690 121.223 -0.431 0.000 2.027 53 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 53 L C 2.429 179.125 176.870 -0.290 0.000 1.074 53 L CA 0.714 55.296 54.840 -0.430 0.000 0.745 53 L CB -0.592 41.155 42.059 -0.519 0.000 0.898 53 L HN -0.021 nan 8.230 nan 0.000 0.433 54 V N 0.164 119.879 119.914 -0.332 0.000 2.282 54 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 54 V C 1.979 178.061 176.094 -0.019 0.000 1.057 54 V CA 2.133 64.379 62.300 -0.089 0.000 1.032 54 V CB -0.501 31.244 31.823 -0.130 0.000 0.645 54 V HN 0.466 nan 8.190 nan 0.000 0.447 55 D N -1.679 118.671 120.400 -0.084 0.000 2.249 55 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 55 D C 1.806 178.095 176.300 -0.018 0.000 0.962 55 D CA 1.202 55.202 54.000 0.000 0.000 0.860 55 D CB 0.045 40.911 40.800 0.109 0.000 0.955 55 D HN 0.510 nan 8.370 nan 0.000 0.505 56 c N -0.927 117.578 118.600 -0.158 0.000 2.937 56 c HA 0.211 4.780 4.570 -0.001 0.000 0.426 56 c C 1.414 175.196 174.090 -0.514 0.000 1.321 56 c CA -0.483 55.695 56.329 -0.251 0.000 2.082 56 c CB -0.035 42.331 42.510 -0.240 0.000 2.834 56 c HN 0.117 nan 8.230 nan 0.000 0.593 57 S N 2.132 117.401 115.700 -0.718 0.000 3.869 57 S HA 0.299 4.768 4.470 -0.001 0.000 0.241 57 S C 0.745 175.309 174.600 -0.060 0.000 1.363 57 S CA 0.176 58.042 58.200 -0.555 0.000 0.894 57 S CB -0.583 62.270 63.200 -0.577 0.000 1.519 57 S HN 0.721 nan 8.310 nan 0.000 0.470 58 T N 1.618 116.212 114.554 0.066 0.000 2.292 58 T HA 0.387 4.736 4.350 -0.001 0.000 0.205 58 T C 1.132 175.868 174.700 0.060 0.000 0.863 58 T CA -0.309 61.818 62.100 0.044 0.000 1.243 58 T CB -0.446 68.441 68.868 0.030 0.000 3.036 58 T HN 0.291 nan 8.240 nan 0.000 0.446 59 E N 0.955 121.169 120.200 0.023 0.000 2.118 59 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 59 E C 2.074 178.647 176.600 -0.045 0.000 0.992 59 E CA 1.169 57.560 56.400 -0.015 0.000 0.804 59 E CB -0.267 29.422 29.700 -0.019 0.000 0.741 59 E HN 0.662 nan 8.360 nan 0.000 0.458 60 K N -0.138 120.222 120.400 -0.066 0.000 2.280 60 K HA -0.150 4.169 4.320 -0.001 0.000 0.202 60 K C 0.614 176.914 176.600 -0.500 0.000 1.047 60 K CA 1.093 57.221 56.287 -0.266 0.000 0.942 60 K CB 0.007 32.323 32.500 -0.307 0.000 0.739 60 K HN 0.222 nan 8.250 nan 0.000 0.457 61 Y N -0.473 119.819 120.300 -0.015 0.000 2.524 61 Y HA 0.263 4.813 4.550 -0.001 0.000 0.266 61 Y C 1.198 177.083 175.900 -0.025 0.000 1.180 61 Y CA 0.155 58.244 58.100 -0.018 0.000 1.244 61 Y CB 1.011 39.466 38.460 -0.009 0.000 1.125 61 Y HN 0.264 nan 8.280 nan 0.000 0.524 62 G N 0.484 109.300 108.800 0.027 0.000 2.155 62 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 62 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 62 G C -0.010 174.875 174.900 -0.026 0.000 0.983 62 G CA 0.125 45.254 45.100 0.047 0.000 0.676 62 G HN 0.312 nan 8.290 nan 0.000 0.528 63 N N -0.190 118.431 118.700 -0.132 0.000 2.477 63 N HA 0.609 5.348 4.740 -0.001 0.000 0.284 63 N C 0.639 175.983 175.510 -0.276 0.000 1.182 63 N CA -0.385 52.424 53.050 -0.402 0.000 0.949 63 N CB 1.069 39.187 38.487 -0.615 0.000 1.204 63 N HN 0.259 nan 8.380 nan 0.000 0.526 64 K N 0.215 120.414 120.400 -0.335 0.000 2.706 64 K HA 0.255 4.574 4.320 -0.001 0.000 0.203 64 K C 0.708 177.280 176.600 -0.047 0.000 1.102 64 K CA -0.268 55.923 56.287 -0.160 0.000 1.058 64 K CB 0.644 33.044 32.500 -0.167 0.000 0.779 64 K HN 0.806 nan 8.250 nan 0.000 0.483 65 G N 1.336 110.176 108.800 0.066 0.000 2.629 65 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.313 65 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.313 65 G C 1.036 176.112 174.900 0.293 0.000 1.217 65 G CA 0.534 45.783 45.100 0.248 0.000 0.994 65 G HN 0.358 nan 8.290 nan 0.000 0.549 66 c N 1.730 120.421 118.600 0.152 0.000 2.511 66 c HA 0.175 4.745 4.570 -0.001 0.000 0.277 66 c C 1.936 176.090 174.090 0.106 0.000 1.451 66 c CA 0.913 57.323 56.329 0.134 0.000 1.735 66 c CB -1.333 41.217 42.510 0.066 0.000 1.704 66 c HN 0.542 nan 8.230 nan 0.000 0.571 67 N N 0.612 119.349 118.700 0.061 0.000 2.238 67 N HA 0.291 5.030 4.740 -0.001 0.000 0.222 67 N C 0.613 176.079 175.510 -0.074 0.000 1.133 67 N CA 0.752 53.800 53.050 -0.003 0.000 0.854 67 N CB 0.706 39.172 38.487 -0.035 0.000 1.041 67 N HN 0.614 nan 8.380 nan 0.000 0.510 68 G N -1.026 107.743 108.800 -0.051 0.000 2.497 68 G HA2 0.286 4.245 3.960 -0.001 0.000 0.686 68 G HA3 0.286 4.245 3.960 -0.001 0.000 0.686 68 G C -0.513 173.772 174.900 -1.026 0.000 1.288 68 G CA -0.607 44.301 45.100 -0.320 0.000 0.899 68 G HN 0.456 nan 8.290 nan 0.000 0.608 69 G N -1.492 106.325 108.800 -1.640 0.000 2.428 69 G HA2 0.738 4.698 3.960 -0.001 0.000 0.304 69 G HA3 0.738 4.698 3.960 -0.001 0.000 0.304 69 G C -1.657 172.403 174.900 -1.400 0.000 1.303 69 G CA -0.521 43.356 45.100 -2.038 0.000 0.825 69 G HN 1.112 nan 8.290 nan 0.000 0.484 70 F N 0.170 119.712 119.950 -0.681 0.000 2.495 70 F HA 0.544 5.070 4.527 -0.001 0.000 0.327 70 F C 1.440 177.122 175.800 -0.196 0.000 1.103 70 F CA -0.872 56.935 58.000 -0.321 0.000 0.949 70 F CB 2.292 41.121 39.000 -0.286 0.000 1.142 70 F HN 0.290 nan 8.300 nan 0.000 0.457 71 M N 0.456 120.043 119.600 -0.022 0.000 2.117 71 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 71 M C 2.228 178.071 176.300 -0.760 0.000 1.065 71 M CA 2.087 57.165 55.300 -0.370 0.000 1.114 71 M CB -0.925 31.479 32.600 -0.327 0.000 1.361 71 M HN 0.785 nan 8.290 nan 0.000 0.408 72 T N -2.619 111.689 114.554 -0.411 0.000 2.746 72 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 72 T C 1.903 176.272 174.700 -0.552 0.000 1.039 72 T CA 1.891 63.660 62.100 -0.553 0.000 1.142 72 T CB -1.365 67.330 68.868 -0.289 0.000 0.866 72 T HN 0.555 nan 8.240 nan 0.000 0.444 73 T N 0.244 114.658 114.554 -0.232 0.000 2.951 73 T HA 0.301 4.651 4.350 -0.001 0.000 0.268 73 T C 2.294 176.952 174.700 -0.069 0.000 1.073 73 T CA 0.852 62.931 62.100 -0.035 0.000 1.134 73 T CB -0.708 68.229 68.868 0.115 0.000 0.884 73 T HN 0.496 nan 8.240 nan 0.000 0.479 74 A N 1.457 124.187 122.820 -0.150 0.000 1.883 74 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 74 A C 1.980 179.492 177.584 -0.121 0.000 1.186 74 A CA 1.489 53.446 52.037 -0.134 0.000 0.624 74 A CB -1.165 17.762 19.000 -0.121 0.000 0.822 74 A HN 0.485 nan 8.150 nan 0.000 0.444 75 F N -0.192 119.669 119.950 -0.149 0.000 2.126 75 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 75 F C 2.554 178.304 175.800 -0.084 0.000 1.096 75 F CA 1.644 59.552 58.000 -0.153 0.000 1.255 75 F CB -1.145 37.688 39.000 -0.279 0.000 0.997 75 F HN 0.299 nan 8.300 nan 0.000 0.479 76 Q N -0.490 119.358 119.800 0.081 0.000 2.119 76 Q HA -0.230 4.109 4.340 -0.001 0.000 0.201 76 Q C 2.135 178.186 176.000 0.086 0.000 0.972 76 Q CA 1.527 57.454 55.803 0.206 0.000 0.847 76 Q CB -0.874 28.060 28.738 0.326 0.000 0.903 76 Q HN 0.536 nan 8.270 nan 0.000 0.433 77 Y N 0.151 120.248 120.300 -0.339 0.000 2.128 77 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 77 Y C 1.658 177.398 175.900 -0.267 0.000 1.154 77 Y CA 2.049 59.744 58.100 -0.675 0.000 1.149 77 Y CB -0.300 37.507 38.460 -1.088 0.000 0.976 77 Y HN 0.172 nan 8.280 nan 0.000 0.505 78 I N -0.054 120.338 120.570 -0.297 0.000 2.226 78 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 78 I C 2.341 178.307 176.117 -0.251 0.000 1.100 78 I CA 1.601 62.710 61.300 -0.318 0.000 1.374 78 I CB -0.441 37.548 38.000 -0.019 0.000 1.057 78 I HN 0.277 nan 8.210 nan 0.000 0.413 79 I N 0.684 121.195 120.570 -0.100 0.000 2.142 79 I HA -0.305 3.864 4.170 -0.001 0.000 0.240 79 I C 2.146 178.211 176.117 -0.087 0.000 1.078 79 I CA 1.491 62.765 61.300 -0.043 0.000 1.343 79 I CB -0.541 37.494 38.000 0.058 0.000 1.046 79 I HN 0.216 nan 8.210 nan 0.000 0.405 80 D N 0.546 120.896 120.400 -0.083 0.000 2.117 80 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 80 D C 1.841 178.044 176.300 -0.161 0.000 0.987 80 D CA 1.382 55.350 54.000 -0.053 0.000 0.829 80 D CB -0.551 40.302 40.800 0.087 0.000 0.961 80 D HN 0.266 nan 8.370 nan 0.000 0.460 81 N N 0.449 118.911 118.700 -0.398 0.000 2.494 81 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 81 N C -0.198 175.111 175.510 -0.335 0.000 1.076 81 N CA 0.321 53.067 53.050 -0.507 0.000 0.908 81 N CB 0.080 37.886 38.487 -1.135 0.000 0.967 81 N HN -0.028 nan 8.380 nan 0.000 0.449 82 K N -1.815 118.449 120.400 -0.228 0.000 3.230 82 K HA -0.141 4.179 4.320 -0.001 0.000 0.285 82 K C -0.108 176.453 176.600 -0.066 0.000 1.196 82 K CA 0.480 56.705 56.287 -0.103 0.000 0.838 82 K CB -1.882 30.595 32.500 -0.039 0.000 1.262 82 K HN 0.445 nan 8.250 nan 0.000 0.492 83 G N 0.036 108.743 108.800 -0.156 0.000 2.340 83 G HA2 0.454 4.413 3.960 -0.001 0.000 0.300 83 G HA3 0.454 4.413 3.960 -0.001 0.000 0.300 83 G C -1.882 172.984 174.900 -0.058 0.000 1.488 83 G CA -0.642 44.451 45.100 -0.011 0.000 0.878 83 G HN 0.130 nan 8.290 nan 0.000 0.618 84 I N 0.203 120.864 120.570 0.152 0.000 2.686 84 I HA 0.486 4.656 4.170 -0.001 0.000 0.295 84 I C -1.137 175.173 176.117 0.322 0.000 1.114 84 I CA -1.005 60.437 61.300 0.235 0.000 1.038 84 I CB 2.098 40.171 38.000 0.122 0.000 1.238 84 I HN 0.467 nan 8.210 nan 0.000 0.420 85 D N 4.231 124.862 120.400 0.385 0.000 2.329 85 D HA 0.241 4.881 4.640 -0.001 0.000 0.246 85 D C -0.103 176.304 176.300 0.179 0.000 1.111 85 D CA 0.050 54.231 54.000 0.302 0.000 0.941 85 D CB 1.532 42.571 40.800 0.398 0.000 1.169 85 D HN 0.568 nan 8.370 nan 0.000 0.441 86 S N -0.255 115.531 115.700 0.144 0.000 2.579 86 S HA -0.033 4.437 4.470 -0.001 0.000 0.275 86 S C 0.924 175.570 174.600 0.076 0.000 1.345 86 S CA -0.485 57.769 58.200 0.088 0.000 1.031 86 S CB 1.179 64.419 63.200 0.068 0.000 0.892 86 S HN 0.448 nan 8.310 nan 0.000 0.529 87 D N 2.224 122.657 120.400 0.055 0.000 2.149 87 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 87 D C 2.019 178.355 176.300 0.061 0.000 0.990 87 D CA 1.706 55.742 54.000 0.059 0.000 0.839 87 D CB -0.473 40.365 40.800 0.062 0.000 0.948 87 D HN 0.720 nan 8.370 nan 0.000 0.460 88 A N -0.012 122.829 122.820 0.034 0.000 1.908 88 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 88 A C 2.342 179.890 177.584 -0.060 0.000 1.181 88 A CA 2.440 54.479 52.037 0.003 0.000 0.627 88 A CB -0.917 18.083 19.000 -0.001 0.000 0.818 88 A HN 0.402 nan 8.150 nan 0.000 0.445 89 S N -3.427 112.205 115.700 -0.112 0.000 2.470 89 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 89 S C 0.481 174.952 174.600 -0.214 0.000 1.006 89 S CA 0.727 58.709 58.200 -0.363 0.000 0.934 89 S CB -0.158 62.700 63.200 -0.570 0.000 0.778 89 S HN 0.528 nan 8.310 nan 0.000 0.517 90 Y N 3.077 123.295 120.300 -0.136 0.000 2.513 90 Y HA 0.502 5.051 4.550 -0.002 0.000 0.341 90 Y C -3.001 172.895 175.900 -0.007 0.000 1.075 90 Y CA -3.553 54.514 58.100 -0.054 0.000 1.190 90 Y CB 0.907 39.371 38.460 0.007 0.000 1.111 90 Y HN 0.127 nan 8.280 nan 0.000 0.644 91 P HA 0.060 nan 4.420 nan 0.000 0.274 91 P C -0.918 176.503 177.300 0.201 0.000 1.246 91 P CA -0.082 63.123 63.100 0.174 0.000 0.795 91 P CB 1.297 33.064 31.700 0.111 0.000 1.006 92 Y N 1.704 122.044 120.300 0.066 0.000 2.336 92 Y HA 0.170 4.719 4.550 -0.001 0.000 0.335 92 Y C 1.130 177.075 175.900 0.074 0.000 1.046 92 Y CA 0.272 58.404 58.100 0.052 0.000 1.198 92 Y CB 0.719 39.249 38.460 0.116 0.000 1.182 92 Y HN 0.173 nan 8.280 nan 0.000 0.502 93 K N 4.638 124.726 120.400 -0.520 0.000 2.402 93 K HA 0.321 4.640 4.320 -0.001 0.000 0.204 93 K C 0.514 176.800 176.600 -0.523 0.000 1.056 93 K CA 0.462 56.530 56.287 -0.365 0.000 1.069 93 K CB 0.364 32.767 32.500 -0.162 0.000 0.888 93 K HN 0.797 nan 8.250 nan 0.000 0.546 94 A N 2.260 124.407 122.820 -1.123 0.000 2.791 94 A HA -0.216 4.103 4.320 -0.001 0.000 0.292 94 A C 0.257 177.688 177.584 -0.256 0.000 1.487 94 A CA 1.655 53.311 52.037 -0.635 0.000 0.760 94 A CB -2.199 16.649 19.000 -0.253 0.000 1.031 94 A HN 0.532 nan 8.150 nan 0.000 0.503 95 M N -2.784 116.676 119.600 -0.235 0.000 2.682 95 M HA 0.631 5.110 4.480 -0.001 0.000 0.272 95 M C -1.560 174.699 176.300 -0.069 0.000 1.232 95 M CA -0.971 54.267 55.300 -0.104 0.000 0.849 95 M CB 1.105 33.658 32.600 -0.078 0.000 1.695 95 M HN 0.062 nan 8.290 nan 0.000 0.481 96 D N 2.643 123.028 120.400 -0.025 0.000 2.351 96 D HA 0.357 4.996 4.640 -0.001 0.000 0.251 96 D C -0.759 175.544 176.300 0.005 0.000 1.137 96 D CA 0.335 54.334 54.000 -0.001 0.000 0.879 96 D CB 1.221 42.027 40.800 0.010 0.000 1.181 96 D HN 0.542 nan 8.370 nan 0.000 0.448 97 Q N 0.643 120.458 119.800 0.025 0.000 2.484 97 Q HA 0.305 4.644 4.340 -0.001 0.000 0.285 97 Q C -0.329 175.708 176.000 0.061 0.000 1.097 97 Q CA -1.175 54.653 55.803 0.042 0.000 0.802 97 Q CB 2.299 31.075 28.738 0.065 0.000 1.444 97 Q HN 0.296 nan 8.270 nan 0.000 0.429 98 K N -0.578 119.857 120.400 0.057 0.000 2.380 98 K HA 0.165 4.484 4.320 -0.001 0.000 0.267 98 K C -0.219 176.448 176.600 0.112 0.000 0.990 98 K CA -0.547 55.780 56.287 0.067 0.000 0.946 98 K CB 0.662 33.192 32.500 0.050 0.000 0.937 98 K HN 0.574 nan 8.250 nan 0.000 0.491 99 c N 3.167 121.842 118.600 0.125 0.000 2.633 99 c HA 0.033 4.602 4.570 -0.001 0.000 0.415 99 c C 0.395 174.602 174.090 0.194 0.000 1.393 99 c CA 0.040 56.486 56.329 0.196 0.000 1.700 99 c CB -1.154 41.464 42.510 0.180 0.000 2.541 99 c HN 0.925 nan 8.230 nan 0.000 0.603 100 Q N 3.457 123.404 119.800 0.245 0.000 2.135 100 Q HA 0.141 4.481 4.340 -0.001 0.000 0.231 100 Q C -0.566 175.453 176.000 0.032 0.000 0.817 100 Q CA -0.331 55.469 55.803 -0.006 0.000 1.073 100 Q CB 0.371 28.924 28.738 -0.307 0.000 1.176 100 Q HN 0.891 nan 8.270 nan 0.000 0.478 101 Y N 1.827 122.291 120.300 0.273 0.000 2.811 101 Y HA -0.022 4.527 4.550 -0.001 0.000 0.334 101 Y C -0.303 175.694 175.900 0.161 0.000 1.247 101 Y CA 0.592 58.882 58.100 0.317 0.000 1.526 101 Y CB 0.490 39.146 38.460 0.326 0.000 1.284 101 Y HN 0.003 nan 8.280 nan 0.000 0.586 102 D N 3.206 123.153 120.400 -0.755 0.000 2.936 102 D HA 0.115 4.754 4.640 -0.001 0.000 0.238 102 D C 0.423 176.167 176.300 -0.926 0.000 1.248 102 D CA 0.140 53.752 54.000 -0.647 0.000 0.903 102 D CB 1.924 42.520 40.800 -0.341 0.000 1.544 102 D HN 0.649 nan 8.370 nan 0.000 0.543 103 S N 3.332 118.666 115.700 -0.609 0.000 2.442 103 S HA -0.231 4.238 4.470 -0.001 0.000 0.236 103 S C 1.590 176.066 174.600 -0.207 0.000 1.007 103 S CA 1.009 59.054 58.200 -0.259 0.000 0.965 103 S CB -0.283 62.921 63.200 0.005 0.000 0.773 103 S HN 0.654 nan 8.310 nan 0.000 0.504 104 K N -0.178 120.026 120.400 -0.327 0.000 2.362 104 K HA -0.084 4.236 4.320 -0.001 0.000 0.200 104 K C 0.506 176.918 176.600 -0.314 0.000 1.046 104 K CA 0.993 57.069 56.287 -0.352 0.000 0.952 104 K CB -0.383 31.817 32.500 -0.499 0.000 0.753 104 K HN 0.479 nan 8.250 nan 0.000 0.466 105 Y N 1.524 121.756 120.300 -0.112 0.000 2.555 105 Y HA 0.277 4.826 4.550 -0.001 0.000 0.259 105 Y C 0.213 176.111 175.900 -0.003 0.000 1.179 105 Y CA -1.304 56.764 58.100 -0.053 0.000 1.230 105 Y CB 0.031 38.458 38.460 -0.056 0.000 1.146 105 Y HN -0.014 nan 8.280 nan 0.000 0.526 106 R N 1.158 121.727 120.500 0.115 0.000 2.502 106 R HA 0.213 4.552 4.340 -0.001 0.000 0.292 106 R C 0.748 177.132 176.300 0.140 0.000 0.998 106 R CA 0.801 56.998 56.100 0.162 0.000 1.056 106 R CB 0.577 30.966 30.300 0.149 0.000 0.939 106 R HN 0.315 nan 8.270 nan 0.000 0.411 107 A N 3.499 126.405 122.820 0.143 0.000 2.259 107 A HA 0.415 4.734 4.320 -0.001 0.000 0.213 107 A C -0.041 177.594 177.584 0.084 0.000 1.209 107 A CA 0.637 52.737 52.037 0.104 0.000 0.910 107 A CB 0.605 19.663 19.000 0.097 0.000 0.946 107 A HN 0.761 nan 8.150 nan 0.000 0.497 108 A N -1.017 121.858 122.820 0.091 0.000 2.610 108 A HA 0.699 5.018 4.320 -0.001 0.000 0.291 108 A C -0.261 177.359 177.584 0.060 0.000 1.086 108 A CA 0.195 52.271 52.037 0.065 0.000 0.677 108 A CB 0.461 19.493 19.000 0.055 0.000 1.278 108 A HN 0.739 nan 8.150 nan 0.000 0.414 109 T N -2.621 111.954 114.554 0.036 0.000 2.888 109 T HA 0.722 5.072 4.350 -0.001 0.000 0.288 109 T C -0.594 174.110 174.700 0.007 0.000 1.063 109 T CA -0.617 61.492 62.100 0.017 0.000 1.010 109 T CB 1.266 70.142 68.868 0.013 0.000 1.214 109 T HN 1.921 nan 8.240 nan 0.000 0.533 110 C N 1.309 120.607 119.300 -0.004 0.000 2.608 110 C HA 0.723 5.182 4.460 -0.001 0.000 0.325 110 C C 1.388 176.377 174.990 -0.002 0.000 1.147 110 C CA 0.200 59.216 59.018 -0.005 0.000 1.359 110 C CB 0.815 28.566 27.740 0.018 0.000 1.912 110 C HN 1.130 nan 8.230 nan 0.000 0.466 111 S N 3.119 118.813 115.700 -0.009 0.000 2.497 111 S HA 0.273 4.742 4.470 -0.001 0.000 0.218 111 S C 0.159 174.754 174.600 -0.010 0.000 1.023 111 S CA 0.025 58.220 58.200 -0.008 0.000 0.913 111 S CB -0.073 63.118 63.200 -0.013 0.000 0.800 111 S HN 0.956 nan 8.310 nan 0.000 0.505 112 K N -0.545 119.846 120.400 -0.016 0.000 2.658 112 K HA 0.491 4.810 4.320 -0.001 0.000 0.293 112 K C -1.893 174.685 176.600 -0.037 0.000 1.026 112 K CA -1.127 55.130 56.287 -0.050 0.000 0.871 112 K CB 0.683 33.114 32.500 -0.115 0.000 1.524 112 K HN 0.247 nan 8.250 nan 0.000 0.400 113 Y N -2.046 118.150 120.300 -0.172 0.000 2.615 113 Y HA 0.732 5.281 4.550 -0.001 0.000 0.341 113 Y C -1.376 174.348 175.900 -0.292 0.000 1.089 113 Y CA -0.943 56.978 58.100 -0.298 0.000 1.049 113 Y CB 2.279 40.633 38.460 -0.177 0.000 1.296 113 Y HN 0.561 nan 8.280 nan 0.000 0.470 114 T N 2.088 116.409 114.554 -0.388 0.000 2.841 114 T HA 0.360 4.709 4.350 -0.001 0.000 0.285 114 T C -1.386 173.223 174.700 -0.152 0.000 0.991 114 T CA -0.584 61.271 62.100 -0.410 0.000 0.966 114 T CB 1.459 69.904 68.868 -0.706 0.000 0.962 114 T HN 0.674 nan 8.240 nan 0.000 0.438 115 E N 2.971 123.170 120.200 -0.003 0.000 2.156 115 E HA 0.511 4.860 4.350 -0.001 0.000 0.279 115 E C -0.968 175.678 176.600 0.076 0.000 0.965 115 E CA -0.639 55.828 56.400 0.112 0.000 0.789 115 E CB 0.407 30.212 29.700 0.175 0.000 1.098 115 E HN 0.288 nan 8.360 nan 0.000 0.397 116 L N 6.400 127.682 121.223 0.099 0.000 2.439 116 L HA 0.404 4.743 4.340 -0.001 0.000 0.261 116 L C -1.867 175.037 176.870 0.056 0.000 1.153 116 L CA -1.706 53.183 54.840 0.080 0.000 0.808 116 L CB 0.156 42.263 42.059 0.080 0.000 1.126 116 L HN 0.602 nan 8.230 nan 0.000 0.460 117 P HA -0.056 nan 4.420 nan 0.000 0.271 117 P C -0.911 176.396 177.300 0.012 0.000 1.216 117 P CA -0.236 62.892 63.100 0.048 0.000 0.776 117 P CB 0.152 31.879 31.700 0.045 0.000 0.881 118 Y N 2.297 122.542 120.300 -0.092 0.000 2.721 118 Y HA 0.206 4.756 4.550 -0.001 0.000 0.329 118 Y C 1.691 177.510 175.900 -0.135 0.000 1.211 118 Y CA 1.950 59.937 58.100 -0.190 0.000 1.512 118 Y CB -0.460 37.877 38.460 -0.206 0.000 1.249 118 Y HN 0.856 nan 8.280 nan 0.000 0.549 119 G N 4.707 113.017 108.800 -0.817 0.000 2.184 119 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.264 119 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.264 119 G C 0.088 174.863 174.900 -0.209 0.000 0.975 119 G CA -0.041 44.709 45.100 -0.584 0.000 0.642 119 G HN 0.549 nan 8.290 nan 0.000 0.536 120 R N 0.845 121.263 120.500 -0.137 0.000 2.296 120 R HA 0.341 4.680 4.340 -0.001 0.000 0.327 120 R C 1.113 177.411 176.300 -0.002 0.000 1.137 120 R CA -0.278 55.801 56.100 -0.036 0.000 1.020 120 R CB 0.406 30.702 30.300 -0.007 0.000 1.110 120 R HN 0.585 nan 8.270 nan 0.000 0.499 121 E N 1.111 121.344 120.200 0.056 0.000 2.208 121 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 121 E C 0.866 177.589 176.600 0.205 0.000 0.988 121 E CA 1.234 57.753 56.400 0.199 0.000 0.828 121 E CB 0.336 30.227 29.700 0.318 0.000 0.763 121 E HN 0.540 nan 8.360 nan 0.000 0.478 122 D N 0.573 121.029 120.400 0.094 0.000 2.144 122 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 122 D C 1.965 178.303 176.300 0.062 0.000 0.978 122 D CA 0.785 54.817 54.000 0.054 0.000 0.833 122 D CB -0.524 40.290 40.800 0.023 0.000 0.961 122 D HN 0.072 nan 8.370 nan 0.000 0.470 123 V N 0.606 120.555 119.914 0.058 0.000 2.427 123 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 123 V C 2.576 178.712 176.094 0.071 0.000 1.051 123 V CA 1.093 63.428 62.300 0.058 0.000 1.048 123 V CB -0.611 31.240 31.823 0.046 0.000 0.666 123 V HN 0.140 nan 8.190 nan 0.000 0.456 124 L N 0.598 121.857 121.223 0.059 0.000 2.046 124 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 124 L C 2.404 179.375 176.870 0.167 0.000 1.077 124 L CA 2.130 56.982 54.840 0.019 0.000 0.747 124 L CB -0.822 41.111 42.059 -0.209 0.000 0.896 124 L HN 0.258 nan 8.230 nan 0.000 0.432 125 K N -0.781 119.796 120.400 0.294 0.000 2.026 125 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 125 K C 2.160 178.851 176.600 0.152 0.000 1.048 125 K CA 1.543 57.935 56.287 0.175 0.000 0.929 125 K CB -0.246 32.156 32.500 -0.164 0.000 0.713 125 K HN 0.366 nan 8.250 nan 0.000 0.439 126 E N 0.602 120.866 120.200 0.107 0.000 2.085 126 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 126 E C 1.714 178.383 176.600 0.115 0.000 0.994 126 E CA 1.398 57.861 56.400 0.105 0.000 0.801 126 E CB -0.105 29.637 29.700 0.071 0.000 0.743 126 E HN 0.410 nan 8.360 nan 0.000 0.453 127 A N 0.504 123.376 122.820 0.086 0.000 1.898 127 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 127 A C 2.581 180.181 177.584 0.027 0.000 1.181 127 A CA 1.433 53.456 52.037 -0.023 0.000 0.620 127 A CB -0.630 18.341 19.000 -0.048 0.000 0.819 127 A HN 0.183 nan 8.150 nan 0.000 0.442 128 V N -0.070 119.964 119.914 0.201 0.000 2.343 128 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 128 V C 3.027 179.454 176.094 0.556 0.000 1.051 128 V CA 1.905 64.439 62.300 0.389 0.000 1.036 128 V CB -1.191 30.985 31.823 0.589 0.000 0.654 128 V HN 0.607 nan 8.190 nan 0.000 0.451 129 A N 0.193 123.292 122.820 0.465 0.000 1.898 129 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 129 A C 1.999 179.760 177.584 0.296 0.000 1.181 129 A CA 2.058 54.304 52.037 0.348 0.000 0.620 129 A CB -0.388 18.793 19.000 0.301 0.000 0.819 129 A HN 0.590 nan 8.150 nan 0.000 0.442 130 N N -1.634 117.202 118.700 0.226 0.000 2.348 130 N HA 0.077 4.817 4.740 -0.001 0.000 0.183 130 N C 1.260 176.833 175.510 0.105 0.000 1.094 130 N CA 0.501 53.643 53.050 0.154 0.000 0.885 130 N CB 0.326 38.864 38.487 0.086 0.000 1.065 130 N HN 0.304 nan 8.380 nan 0.000 0.472 131 K N -0.120 120.273 120.400 -0.012 0.000 2.286 131 K HA 0.383 4.702 4.320 -0.001 0.000 0.203 131 K C 1.044 177.434 176.600 -0.350 0.000 1.078 131 K CA 0.563 56.701 56.287 -0.248 0.000 0.957 131 K CB 0.882 32.952 32.500 -0.717 0.000 1.018 131 K HN 0.171 nan 8.250 nan 0.000 0.484 132 G N 1.133 109.671 108.800 -0.437 0.000 2.369 132 G HA2 0.039 3.999 3.960 -0.001 0.000 0.293 132 G HA3 0.039 3.999 3.960 -0.001 0.000 0.293 132 G C -3.162 171.287 174.900 -0.753 0.000 1.301 132 G CA -1.141 43.308 45.100 -1.085 0.000 0.913 132 G HN -0.233 nan 8.290 nan 0.000 0.540 133 P HA 0.377 nan 4.420 nan 0.000 0.265 133 P C -0.285 176.934 177.300 -0.136 0.000 1.187 133 P CA -0.103 62.809 63.100 -0.313 0.000 0.766 133 P CB 1.010 32.574 31.700 -0.228 0.000 0.820 134 V N 3.157 123.062 119.914 -0.014 0.000 2.487 134 V HA 0.212 4.331 4.120 -0.001 0.000 0.298 134 V C 0.178 176.316 176.094 0.074 0.000 1.028 134 V CA -0.475 61.861 62.300 0.060 0.000 0.860 134 V CB 1.822 33.673 31.823 0.046 0.000 0.991 134 V HN 0.437 nan 8.190 nan 0.000 0.427 135 S N 3.805 119.594 115.700 0.148 0.000 2.533 135 S HA 0.503 4.973 4.470 -0.001 0.000 0.282 135 S C -0.078 174.566 174.600 0.073 0.000 1.304 135 S CA -0.358 57.914 58.200 0.120 0.000 1.063 135 S CB 0.951 64.276 63.200 0.209 0.000 0.881 135 S HN 0.895 nan 8.310 nan 0.000 0.493 136 V N 0.563 120.482 119.914 0.008 0.000 3.078 136 V HA 1.007 5.126 4.120 -0.001 0.000 0.311 136 V C 0.122 176.204 176.094 -0.021 0.000 1.138 136 V CA -1.062 61.233 62.300 -0.008 0.000 1.007 136 V CB 1.616 33.387 31.823 -0.086 0.000 1.045 136 V HN 0.806 nan 8.190 nan 0.000 0.432 137 G N 0.593 109.411 108.800 0.030 0.000 2.389 137 G HA2 0.729 4.688 3.960 -0.001 0.000 0.328 137 G HA3 0.729 4.688 3.960 -0.001 0.000 0.328 137 G C -0.536 174.364 174.900 0.001 0.000 1.133 137 G CA -0.197 44.913 45.100 0.017 0.000 0.891 137 G HN 1.890 nan 8.290 nan 0.000 0.485 138 V N -0.804 119.088 119.914 -0.037 0.000 3.040 138 V HA 0.649 4.768 4.120 -0.001 0.000 0.312 138 V C -0.913 175.142 176.094 -0.065 0.000 1.115 138 V CA -1.326 60.947 62.300 -0.044 0.000 0.998 138 V CB 2.197 33.989 31.823 -0.051 0.000 1.042 138 V HN 0.564 nan 8.190 nan 0.000 0.433 139 D N 2.492 122.866 120.400 -0.045 0.000 2.359 139 D HA 0.540 5.180 4.640 -0.001 0.000 0.250 139 D C 0.620 176.851 176.300 -0.116 0.000 1.264 139 D CA 0.479 54.461 54.000 -0.029 0.000 0.911 139 D CB 1.197 42.041 40.800 0.072 0.000 1.056 139 D HN 0.993 nan 8.370 nan 0.000 0.499 140 A N 4.795 127.411 122.820 -0.339 0.000 2.500 140 A HA 0.156 4.475 4.320 -0.001 0.000 0.267 140 A C 1.138 178.550 177.584 -0.286 0.000 1.290 140 A CA -0.375 51.205 52.037 -0.763 0.000 0.928 140 A CB 0.078 18.106 19.000 -1.620 0.000 1.066 140 A HN 0.487 nan 8.150 nan 0.000 0.516 141 R N 1.671 122.071 120.500 -0.167 0.000 4.394 141 R HA 0.201 4.540 4.340 -0.001 0.000 0.257 141 R C -0.955 175.069 176.300 -0.460 0.000 1.727 141 R CA 0.093 56.082 56.100 -0.185 0.000 1.497 141 R CB -0.270 29.891 30.300 -0.231 0.000 1.406 141 R HN 0.510 nan 8.270 nan 0.000 0.745 142 H N -1.322 117.923 119.070 0.292 0.000 2.865 142 H HA 0.151 4.706 4.556 -0.001 0.000 0.362 142 H C -2.053 173.562 175.328 0.477 0.000 1.114 142 H CA -2.139 54.098 56.048 0.315 0.000 1.208 142 H CB 2.221 32.154 29.762 0.284 0.000 1.727 142 H HN -0.126 nan 8.280 nan 0.000 0.534 143 P HA -0.199 nan 4.420 nan 0.000 0.217 143 P C 1.573 179.192 177.300 0.533 0.000 1.148 143 P CA 1.902 65.264 63.100 0.436 0.000 0.828 143 P CB 0.245 32.092 31.700 0.245 0.000 0.783 144 S N -1.636 114.377 115.700 0.521 0.000 2.400 144 S HA -0.213 4.256 4.470 -0.001 0.000 0.232 144 S C 1.880 176.875 174.600 0.658 0.000 1.025 144 S CA 0.846 59.379 58.200 0.555 0.000 0.993 144 S CB -1.754 61.768 63.200 0.537 0.000 0.808 144 S HN 0.085 nan 8.310 nan 0.000 0.478 145 F N 1.595 121.828 119.950 0.471 0.000 2.113 145 F HA 0.088 4.614 4.527 -0.001 0.000 0.297 145 F C 1.781 177.762 175.800 0.302 0.000 1.103 145 F CA 1.206 59.260 58.000 0.091 0.000 1.248 145 F CB -0.345 38.600 39.000 -0.091 0.000 0.999 145 F HN 0.150 nan 8.300 nan 0.000 0.475 146 F N 0.273 120.599 119.950 0.627 0.000 2.216 146 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 146 F C 1.911 177.955 175.800 0.406 0.000 1.085 146 F CA 1.118 59.466 58.000 0.581 0.000 1.326 146 F CB -0.598 38.609 39.000 0.345 0.000 1.027 146 F HN -0.084 nan 8.300 nan 0.000 0.497 147 L N -1.420 120.094 121.223 0.486 0.000 2.591 147 L HA -0.011 4.328 4.340 -0.001 0.000 0.228 147 L C 0.216 177.196 176.870 0.184 0.000 1.133 147 L CA -0.339 54.676 54.840 0.292 0.000 0.880 147 L CB -0.717 41.494 42.059 0.253 0.000 1.033 147 L HN 0.081 nan 8.230 nan 0.000 0.450 148 Y N 1.274 121.594 120.300 0.033 0.000 2.610 148 Y HA -0.046 4.503 4.550 -0.001 0.000 0.332 148 Y C 1.251 177.000 175.900 -0.251 0.000 1.201 148 Y CA 0.362 58.391 58.100 -0.118 0.000 1.465 148 Y CB 0.414 38.674 38.460 -0.333 0.000 1.283 148 Y HN -0.020 nan 8.280 nan 0.000 0.563 149 R N 2.529 122.482 120.500 -0.913 0.000 2.243 149 R HA 0.219 4.559 4.340 -0.001 0.000 0.193 149 R C -0.399 175.315 176.300 -0.976 0.000 0.933 149 R CA 0.925 56.570 56.100 -0.759 0.000 1.105 149 R CB -0.156 29.926 30.300 -0.363 0.000 1.169 149 R HN 0.717 nan 8.270 nan 0.000 0.599 150 S N -1.667 113.391 115.700 -1.070 0.000 2.595 150 S HA 0.636 5.105 4.470 -0.001 0.000 0.270 150 S C 0.056 174.507 174.600 -0.248 0.000 1.145 150 S CA -0.113 57.746 58.200 -0.568 0.000 0.825 150 S CB 2.040 65.075 63.200 -0.275 0.000 1.107 150 S HN 0.568 nan 8.310 nan 0.000 0.461 151 G N -0.341 108.447 108.800 -0.020 0.000 2.615 151 G HA2 0.026 3.985 3.960 -0.001 0.000 0.218 151 G HA3 0.026 3.985 3.960 -0.001 0.000 0.218 151 G C -0.884 174.135 174.900 0.199 0.000 1.339 151 G CA -0.448 44.691 45.100 0.064 0.000 0.884 151 G HN 1.779 nan 8.290 nan 0.000 0.559 152 V N 1.082 121.095 119.914 0.164 0.000 2.385 152 V HA 0.420 4.540 4.120 -0.001 0.000 0.269 152 V C 0.298 176.559 176.094 0.279 0.000 1.043 152 V CA -0.288 62.129 62.300 0.194 0.000 0.906 152 V CB 0.893 32.814 31.823 0.164 0.000 0.995 152 V HN 0.819 nan 8.190 nan 0.000 0.467 153 Y N 6.486 126.889 120.300 0.171 0.000 2.465 153 Y HA 0.352 4.901 4.550 -0.001 0.000 0.331 153 Y C -0.707 175.320 175.900 0.211 0.000 1.102 153 Y CA -0.299 57.909 58.100 0.180 0.000 1.358 153 Y CB 0.231 38.667 38.460 -0.040 0.000 1.213 153 Y HN 0.632 nan 8.280 nan 0.000 0.525 154 Y N 5.578 125.595 120.300 -0.471 0.000 2.386 154 Y HA 0.403 4.953 4.550 -0.001 0.000 0.334 154 Y C -1.567 174.050 175.900 -0.471 0.000 1.002 154 Y CA -0.985 56.798 58.100 -0.528 0.000 1.068 154 Y CB 1.230 39.477 38.460 -0.356 0.000 1.203 154 Y HN 0.641 nan 8.280 nan 0.000 0.443 155 E N 8.345 128.166 120.200 -0.632 0.000 2.182 155 E HA 0.474 4.823 4.350 -0.001 0.000 0.258 155 E C -2.547 173.824 176.600 -0.381 0.000 0.879 155 E CA -2.965 53.200 56.400 -0.391 0.000 0.754 155 E CB 1.854 31.360 29.700 -0.323 0.000 1.162 155 E HN 0.374 nan 8.360 nan 0.000 0.419 156 P HA -0.092 nan 4.420 nan 0.000 0.218 156 P C 0.379 177.622 177.300 -0.095 0.000 1.146 156 P CA 1.024 64.105 63.100 -0.032 0.000 0.813 156 P CB 0.397 32.157 31.700 0.101 0.000 0.778 157 S N -2.223 113.372 115.700 -0.175 0.000 2.605 157 S HA 0.044 4.513 4.470 -0.001 0.000 0.217 157 S C 0.857 175.244 174.600 -0.355 0.000 0.958 157 S CA -0.239 57.852 58.200 -0.181 0.000 0.919 157 S CB -0.913 62.228 63.200 -0.098 0.000 0.780 157 S HN 0.191 nan 8.310 nan 0.000 0.507 158 c N 3.370 121.709 118.600 -0.436 0.000 2.703 158 c HA 0.423 4.992 4.570 -0.001 0.000 0.411 158 c C 1.424 175.454 174.090 -0.101 0.000 1.290 158 c CA -0.024 56.096 56.329 -0.347 0.000 2.054 158 c CB -0.075 42.160 42.510 -0.459 0.000 2.732 158 c HN 0.643 nan 8.230 nan 0.000 0.650 159 T N 1.463 116.033 114.554 0.027 0.000 2.883 159 T HA 0.405 4.754 4.350 -0.001 0.000 0.284 159 T C 0.004 174.729 174.700 0.042 0.000 1.041 159 T CA -0.491 61.643 62.100 0.056 0.000 1.007 159 T CB 1.314 70.247 68.868 0.109 0.000 1.220 159 T HN 0.499 nan 8.240 nan 0.000 0.552 160 Q N 0.344 120.190 119.800 0.076 0.000 2.360 160 Q HA 0.324 4.663 4.340 -0.001 0.000 0.202 160 Q C -0.197 175.898 176.000 0.159 0.000 0.915 160 Q CA 0.013 55.875 55.803 0.099 0.000 0.943 160 Q CB 0.040 28.867 28.738 0.149 0.000 1.064 160 Q HN 0.488 nan 8.270 nan 0.000 0.511 161 N N 1.184 119.967 118.700 0.138 0.000 2.415 161 N HA 0.083 4.822 4.740 -0.001 0.000 0.250 161 N C -0.384 175.194 175.510 0.113 0.000 1.127 161 N CA -0.026 53.111 53.050 0.144 0.000 0.945 161 N CB 1.104 39.651 38.487 0.099 0.000 1.196 161 N HN 0.030 nan 8.380 nan 0.000 0.499 162 V N 0.795 120.799 119.914 0.150 0.000 2.686 162 V HA 0.475 4.595 4.120 -0.001 0.000 0.295 162 V C 0.538 176.651 176.094 0.033 0.000 1.057 162 V CA -0.591 61.764 62.300 0.093 0.000 1.012 162 V CB 1.316 33.231 31.823 0.154 0.000 1.006 162 V HN 0.729 nan 8.190 nan 0.000 0.477 163 N N -0.139 118.561 118.700 -0.001 0.000 2.110 163 N HA 0.234 4.973 4.740 -0.001 0.000 0.230 163 N C -0.517 175.008 175.510 0.024 0.000 1.353 163 N CA -0.273 52.768 53.050 -0.015 0.000 0.807 163 N CB -0.146 38.327 38.487 -0.024 0.000 1.244 163 N HN 0.969 nan 8.380 nan 0.000 0.504 164 H N -0.347 118.638 119.070 -0.141 0.000 3.042 164 H HA 0.644 5.199 4.556 -0.001 0.000 0.345 164 H C -0.969 174.264 175.328 -0.158 0.000 1.052 164 H CA -0.694 55.243 56.048 -0.185 0.000 1.311 164 H CB 1.497 31.035 29.762 -0.374 0.000 1.810 164 H HN 0.235 nan 8.280 nan 0.000 0.505 165 G N 3.440 111.923 108.800 -0.529 0.000 2.322 165 G HA2 0.562 4.522 3.960 -0.001 0.000 0.309 165 G HA3 0.562 4.522 3.960 -0.001 0.000 0.309 165 G C -0.644 173.945 174.900 -0.518 0.000 1.121 165 G CA 0.067 44.950 45.100 -0.361 0.000 0.886 165 G HN 0.755 nan 8.290 nan 0.000 0.447 166 V N 0.346 120.067 119.914 -0.321 0.000 3.076 166 V HA 0.864 4.983 4.120 -0.001 0.000 0.311 166 V C -1.258 174.769 176.094 -0.112 0.000 1.346 166 V CA -1.349 60.797 62.300 -0.257 0.000 1.056 166 V CB 1.713 33.400 31.823 -0.228 0.000 1.093 166 V HN 0.731 nan 8.190 nan 0.000 0.468 167 L N 0.721 121.907 121.223 -0.061 0.000 2.406 167 L HA 0.758 5.098 4.340 -0.001 0.000 0.272 167 L C -0.764 176.144 176.870 0.065 0.000 0.980 167 L CA -0.338 54.505 54.840 0.005 0.000 0.831 167 L CB 1.834 43.901 42.059 0.014 0.000 1.253 167 L HN 0.641 nan 8.230 nan 0.000 0.406 168 V N 5.988 125.945 119.914 0.072 0.000 2.427 168 V HA 0.173 4.292 4.120 -0.001 0.000 0.268 168 V C 0.895 177.120 176.094 0.219 0.000 1.046 168 V CA 0.203 62.598 62.300 0.159 0.000 0.970 168 V CB 1.151 33.023 31.823 0.081 0.000 1.001 168 V HN 0.680 nan 8.190 nan 0.000 0.476 169 V N 2.053 122.153 119.914 0.311 0.000 3.427 169 V HA 0.833 4.952 4.120 -0.001 0.000 0.305 169 V C 0.600 176.981 176.094 0.478 0.000 1.412 169 V CA 0.628 63.146 62.300 0.364 0.000 1.086 169 V CB -0.124 31.909 31.823 0.350 0.000 0.964 169 V HN 0.986 nan 8.190 nan 0.000 0.439 170 G N 0.002 109.073 108.800 0.451 0.000 2.320 170 G HA2 0.543 4.502 3.960 -0.001 0.000 0.296 170 G HA3 0.543 4.502 3.960 -0.001 0.000 0.296 170 G C -1.621 173.530 174.900 0.419 0.000 1.306 170 G CA -0.134 45.153 45.100 0.312 0.000 0.836 170 G HN 1.048 nan 8.290 nan 0.000 0.517 171 Y N -2.414 117.977 120.300 0.151 0.000 2.656 171 Y HA 0.885 5.434 4.550 -0.001 0.000 0.334 171 Y C 0.281 175.951 175.900 -0.383 0.000 1.179 171 Y CA -0.472 57.562 58.100 -0.109 0.000 1.050 171 Y CB 1.304 39.610 38.460 -0.258 0.000 1.308 171 Y HN 1.874 nan 8.280 nan 0.000 0.456 172 G N 0.226 108.616 108.800 -0.684 0.000 2.393 172 G HA2 0.446 4.405 3.960 -0.001 0.000 0.264 172 G HA3 0.446 4.405 3.960 -0.001 0.000 0.264 172 G C -2.433 171.896 174.900 -0.951 0.000 1.221 172 G CA -0.340 44.332 45.100 -0.715 0.000 0.912 172 G HN 1.199 nan 8.290 nan 0.000 0.483 173 D N -1.146 118.941 120.400 -0.522 0.000 2.753 173 D HA 0.476 5.116 4.640 -0.001 0.000 0.224 173 D C -1.696 174.706 176.300 0.170 0.000 1.213 173 D CA -0.620 53.279 54.000 -0.170 0.000 0.833 173 D CB 2.584 43.317 40.800 -0.112 0.000 1.607 173 D HN 0.600 nan 8.370 nan 0.000 0.463 174 L N 2.273 123.657 121.223 0.268 0.000 2.301 174 L HA 0.339 4.679 4.340 -0.001 0.000 0.278 174 L C -0.364 176.559 176.870 0.088 0.000 1.022 174 L CA -0.295 54.662 54.840 0.195 0.000 0.854 174 L CB -0.183 41.984 42.059 0.180 0.000 1.226 174 L HN 0.448 nan 8.230 nan 0.000 0.429 175 N N 4.374 123.106 118.700 0.052 0.000 2.705 175 N HA -0.227 4.512 4.740 -0.001 0.000 0.255 175 N C 1.084 176.600 175.510 0.010 0.000 1.008 175 N CA 1.226 54.289 53.050 0.021 0.000 0.742 175 N CB -1.260 37.236 38.487 0.015 0.000 0.906 175 N HN 1.151 nan 8.380 nan 0.000 0.541 176 G N -1.151 107.651 108.800 0.003 0.000 2.267 176 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.257 176 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.257 176 G C 0.055 174.943 174.900 -0.019 0.000 0.998 176 G CA 0.679 45.769 45.100 -0.018 0.000 0.620 176 G HN 0.526 nan 8.290 nan 0.000 0.529 177 K N 2.113 122.521 120.400 0.012 0.000 2.336 177 K HA 0.343 4.662 4.320 -0.001 0.000 0.290 177 K C 0.279 176.909 176.600 0.050 0.000 1.067 177 K CA -0.011 56.290 56.287 0.024 0.000 0.962 177 K CB 0.560 33.090 32.500 0.050 0.000 1.008 177 K HN 0.518 nan 8.250 nan 0.000 0.467 178 E N 2.635 122.815 120.200 -0.033 0.000 2.354 178 E HA 0.096 4.445 4.350 -0.001 0.000 0.269 178 E C -0.667 175.895 176.600 -0.063 0.000 1.036 178 E CA -0.181 56.135 56.400 -0.139 0.000 0.876 178 E CB 0.525 30.096 29.700 -0.215 0.000 1.009 178 E HN 0.440 nan 8.360 nan 0.000 0.416 179 Y N -1.112 119.099 120.300 -0.147 0.000 2.615 179 Y HA 0.550 5.099 4.550 -0.001 0.000 0.341 179 Y C -1.535 174.255 175.900 -0.185 0.000 1.089 179 Y CA -1.613 56.432 58.100 -0.093 0.000 1.049 179 Y CB 0.827 39.320 38.460 0.055 0.000 1.296 179 Y HN 0.423 nan 8.280 nan 0.000 0.470 180 W N 3.120 124.666 121.300 0.410 0.000 2.390 180 W HA 0.566 5.226 4.660 -0.001 0.000 0.312 180 W C -0.967 175.829 176.519 0.461 0.000 1.123 180 W CA -0.839 56.728 57.345 0.371 0.000 1.202 180 W CB 1.757 31.370 29.460 0.255 0.000 1.251 180 W HN 0.490 nan 8.180 nan 0.000 0.511 181 L N 5.202 126.840 121.223 0.691 0.000 2.278 181 L HA 0.537 4.877 4.340 -0.001 0.000 0.287 181 L C -0.711 176.415 176.870 0.427 0.000 1.072 181 L CA -0.316 54.821 54.840 0.494 0.000 0.819 181 L CB 0.385 42.696 42.059 0.420 0.000 1.176 181 L HN 0.201 nan 8.230 nan 0.000 0.435 182 V N 5.639 125.770 119.914 0.362 0.000 2.448 182 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 182 V C -0.049 176.176 176.094 0.219 0.000 1.025 182 V CA -0.908 61.547 62.300 0.258 0.000 0.859 182 V CB 1.606 33.532 31.823 0.172 0.000 0.988 182 V HN 0.689 nan 8.190 nan 0.000 0.431 183 K N 3.956 124.409 120.400 0.089 0.000 2.248 183 K HA 0.320 4.639 4.320 -0.001 0.000 0.281 183 K C -0.243 176.199 176.600 -0.264 0.000 1.054 183 K CA -0.339 55.779 56.287 -0.281 0.000 0.903 183 K CB 0.625 33.030 32.500 -0.159 0.000 1.077 183 K HN 0.707 nan 8.250 nan 0.000 0.474 184 N N 0.755 119.250 118.700 -0.341 0.000 2.478 184 N HA 0.179 4.918 4.740 -0.001 0.000 0.275 184 N C -0.590 174.685 175.510 -0.391 0.000 1.221 184 N CA -0.478 52.334 53.050 -0.396 0.000 0.979 184 N CB 1.376 39.518 38.487 -0.575 0.000 1.202 184 N HN 0.510 nan 8.380 nan 0.000 0.564 185 S N -0.350 115.089 115.700 -0.435 0.000 2.661 185 S HA 0.260 4.729 4.470 -0.001 0.000 0.245 185 S C -0.447 174.049 174.600 -0.175 0.000 1.117 185 S CA -0.656 57.277 58.200 -0.445 0.000 1.091 185 S CB -0.531 62.274 63.200 -0.657 0.000 0.887 185 S HN 0.525 nan 8.310 nan 0.000 0.491 186 W N 2.369 123.488 121.300 -0.301 0.000 3.067 186 W HA 0.607 5.266 4.660 -0.001 0.000 0.417 186 W C 1.165 177.736 176.519 0.087 0.000 1.029 186 W CA -0.507 56.721 57.345 -0.196 0.000 1.992 186 W CB -0.523 28.756 29.460 -0.301 0.000 1.122 186 W HN 0.738 nan 8.180 nan 0.000 0.681 187 G N 0.887 109.838 108.800 0.251 0.000 2.795 187 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.664 187 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.664 187 G C 0.673 175.641 174.900 0.112 0.000 1.381 187 G CA -0.160 45.043 45.100 0.171 0.000 0.853 187 G HN 0.555 nan 8.290 nan 0.000 0.545 188 H N 0.005 119.151 119.070 0.126 0.000 2.547 188 H HA 0.139 4.694 4.556 -0.001 0.000 0.266 188 H C 1.449 176.850 175.328 0.121 0.000 0.988 188 H CA 0.772 56.888 56.048 0.114 0.000 1.147 188 H CB 0.198 30.005 29.762 0.075 0.000 1.365 188 H HN 0.337 nan 8.280 nan 0.000 0.589 189 N N 0.761 119.553 118.700 0.154 0.000 2.373 189 N HA -0.016 4.723 4.740 -0.001 0.000 0.181 189 N C 0.050 175.674 175.510 0.190 0.000 1.082 189 N CA -0.142 53.009 53.050 0.168 0.000 0.885 189 N CB 0.048 38.591 38.487 0.093 0.000 0.977 189 N HN 0.244 nan 8.380 nan 0.000 0.462 190 F N 1.975 122.009 119.950 0.139 0.000 2.484 190 F HA 0.400 4.927 4.527 -0.001 0.000 0.360 190 F C 1.464 177.346 175.800 0.136 0.000 1.101 190 F CA 0.191 58.294 58.000 0.172 0.000 1.251 190 F CB 0.243 39.395 39.000 0.253 0.000 1.132 190 F HN 0.271 nan 8.300 nan 0.000 0.570 191 G N 5.268 113.502 108.800 -0.945 0.000 2.634 191 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.309 191 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.309 191 G C -0.115 174.623 174.900 -0.270 0.000 1.265 191 G CA 0.489 45.140 45.100 -0.749 0.000 0.998 191 G HN 0.817 nan 8.290 nan 0.000 0.551 192 E N 2.234 122.410 120.200 -0.041 0.000 1.892 192 E HA 0.398 4.747 4.350 -0.001 0.000 0.271 192 E C 0.089 176.785 176.600 0.160 0.000 1.146 192 E CA 0.294 56.717 56.400 0.039 0.000 1.096 192 E CB -0.271 29.476 29.700 0.078 0.000 1.155 192 E HN 0.519 nan 8.360 nan 0.000 0.458 193 E N 0.689 120.964 120.200 0.125 0.000 2.360 193 E HA -0.306 4.043 4.350 -0.001 0.000 0.238 193 E C 0.768 177.557 176.600 0.315 0.000 1.186 193 E CA 0.322 56.845 56.400 0.205 0.000 0.719 193 E CB -1.285 28.512 29.700 0.162 0.000 1.236 193 E HN 0.938 nan 8.360 nan 0.000 0.386 194 G N -1.672 107.291 108.800 0.272 0.000 2.218 194 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 194 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 194 G C -0.180 174.734 174.900 0.024 0.000 0.994 194 G CA 0.059 45.273 45.100 0.190 0.000 0.637 194 G HN 0.283 nan 8.290 nan 0.000 0.505 195 Y N -0.239 120.180 120.300 0.199 0.000 2.528 195 Y HA 0.792 5.342 4.550 -0.001 0.000 0.335 195 Y C 0.375 176.355 175.900 0.133 0.000 1.093 195 Y CA -0.875 57.318 58.100 0.155 0.000 1.134 195 Y CB 1.902 40.422 38.460 0.100 0.000 1.253 195 Y HN 0.250 nan 8.280 nan 0.000 0.478 196 I N 2.079 122.765 120.570 0.194 0.000 2.569 196 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 196 I C -1.232 174.855 176.117 -0.050 0.000 1.088 196 I CA -0.848 60.364 61.300 -0.147 0.000 1.047 196 I CB 1.220 38.884 38.000 -0.561 0.000 1.237 196 I HN 0.610 nan 8.210 nan 0.000 0.421 197 R N 7.968 128.424 120.500 -0.073 0.000 2.202 197 R HA 0.563 4.902 4.340 -0.001 0.000 0.334 197 R C -1.003 175.364 176.300 0.111 0.000 1.036 197 R CA -0.381 55.713 56.100 -0.010 0.000 0.878 197 R CB 1.311 31.393 30.300 -0.364 0.000 1.067 197 R HN 0.593 nan 8.270 nan 0.000 0.457 198 M N 1.840 121.624 119.600 0.307 0.000 2.436 198 M HA 0.367 4.846 4.480 -0.001 0.000 0.331 198 M C 0.075 176.655 176.300 0.466 0.000 1.135 198 M CA -0.877 54.680 55.300 0.429 0.000 0.987 198 M CB 2.175 35.059 32.600 0.473 0.000 1.687 198 M HN 0.605 nan 8.290 nan 0.000 0.445 199 A N 2.994 126.037 122.820 0.372 0.000 2.567 199 A HA 0.167 4.487 4.320 -0.001 0.000 0.240 199 A C -0.056 177.698 177.584 0.283 0.000 1.053 199 A CA 0.473 52.639 52.037 0.216 0.000 0.755 199 A CB 0.004 18.996 19.000 -0.013 0.000 0.978 199 A HN 0.903 nan 8.150 nan 0.000 0.507 200 R N 2.513 123.051 120.500 0.063 0.000 2.664 200 R HA 0.371 4.710 4.340 -0.001 0.000 0.286 200 R C -0.248 176.024 176.300 -0.047 0.000 0.967 200 R CA -0.546 55.476 56.100 -0.131 0.000 0.933 200 R CB 0.515 30.310 30.300 -0.842 0.000 1.146 200 R HN 0.832 nan 8.270 nan 0.000 0.468 201 N N 2.420 121.149 118.700 0.047 0.000 2.735 201 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 201 N C -1.189 174.359 175.510 0.064 0.000 1.083 201 N CA 0.904 53.977 53.050 0.038 0.000 0.703 201 N CB -0.434 38.022 38.487 -0.052 0.000 1.005 201 N HN 0.623 nan 8.380 nan 0.000 0.550 202 K N 0.054 120.535 120.400 0.135 0.000 3.167 202 K HA 0.347 4.666 4.320 -0.001 0.000 0.208 202 K C 0.927 177.644 176.600 0.196 0.000 1.159 202 K CA 0.252 56.636 56.287 0.162 0.000 1.018 202 K CB 0.096 32.722 32.500 0.210 0.000 0.927 202 K HN 0.402 nan 8.250 nan 0.000 0.476 203 G N 2.649 111.536 108.800 0.144 0.000 2.256 203 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.272 203 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.272 203 G C 0.149 175.120 174.900 0.119 0.000 1.076 203 G CA 0.318 45.491 45.100 0.121 0.000 0.882 203 G HN 0.541 nan 8.290 nan 0.000 0.497 204 N N -1.214 117.561 118.700 0.125 0.000 2.727 204 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 204 N C 0.103 175.676 175.510 0.106 0.000 1.040 204 N CA 1.617 54.713 53.050 0.076 0.000 0.712 204 N CB -1.593 36.865 38.487 -0.048 0.000 0.912 204 N HN 1.300 nan 8.380 nan 0.000 0.545 205 H N 0.781 119.910 119.070 0.098 0.000 3.004 205 H HA 0.232 4.787 4.556 -0.001 0.000 0.316 205 H C 1.132 176.503 175.328 0.071 0.000 1.014 205 H CA 1.255 57.342 56.048 0.066 0.000 1.454 205 H CB 0.108 29.932 29.762 0.103 0.000 1.472 205 H HN 0.438 nan 8.280 nan 0.000 0.571 206 c N 3.532 121.832 118.600 -0.500 0.000 4.297 206 c HA -0.169 4.401 4.570 -0.001 0.000 0.290 206 c C 1.720 175.754 174.090 -0.093 0.000 1.444 206 c CA 1.198 57.346 56.329 -0.302 0.000 1.982 206 c CB -2.436 39.906 42.510 -0.280 0.000 1.276 206 c HN 1.479 nan 8.230 nan 0.000 0.797 207 G N -0.401 108.360 108.800 -0.066 0.000 2.179 207 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 207 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 207 G C 0.574 175.417 174.900 -0.095 0.000 1.010 207 G CA 0.554 45.615 45.100 -0.064 0.000 0.736 207 G HN 1.026 nan 8.290 nan 0.000 0.513 208 I N -0.277 120.245 120.570 -0.080 0.000 2.361 208 I HA 0.085 4.254 4.170 -0.001 0.000 0.251 208 I C 2.405 178.371 176.117 -0.252 0.000 1.133 208 I CA 2.154 63.373 61.300 -0.136 0.000 1.413 208 I CB 0.030 37.960 38.000 -0.117 0.000 1.073 208 I HN 0.399 nan 8.210 nan 0.000 0.424 209 A N -1.165 121.496 122.820 -0.265 0.000 2.423 209 A HA 0.174 4.494 4.320 -0.001 0.000 0.246 209 A C 2.036 179.339 177.584 -0.468 0.000 1.278 209 A CA 0.337 52.181 52.037 -0.321 0.000 0.903 209 A CB -0.257 18.598 19.000 -0.242 0.000 0.997 209 A HN 0.371 nan 8.150 nan 0.000 0.510 210 S N -0.318 115.065 115.700 -0.529 0.000 2.345 210 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 210 S C 0.011 174.034 174.600 -0.962 0.000 1.031 210 S CA 1.122 58.739 58.200 -0.972 0.000 0.996 210 S CB -0.240 62.618 63.200 -0.570 0.000 0.882 210 S HN 0.548 nan 8.310 nan 0.000 0.445 211 F N 1.443 121.370 119.950 -0.039 0.000 2.646 211 F HA 0.424 4.950 4.527 -0.001 0.000 0.336 211 F C -3.004 172.808 175.800 0.019 0.000 1.437 211 F CA -2.470 55.554 58.000 0.038 0.000 1.142 211 F CB 0.978 40.027 39.000 0.082 0.000 1.530 211 F HN -0.052 nan 8.300 nan 0.000 0.591 212 P HA 0.482 nan 4.420 nan 0.000 0.288 212 P C -0.541 176.860 177.300 0.169 0.000 1.267 212 P CA -0.406 62.746 63.100 0.087 0.000 0.815 212 P CB 1.890 33.588 31.700 -0.003 0.000 0.989 213 S N 1.251 117.083 115.700 0.218 0.000 2.579 213 S HA 0.827 5.297 4.470 -0.001 0.000 0.272 213 S C -1.534 173.251 174.600 0.309 0.000 1.141 213 S CA -0.775 57.582 58.200 0.262 0.000 0.843 213 S CB 1.198 64.612 63.200 0.357 0.000 1.122 213 S HN 0.522 nan 8.310 nan 0.000 0.468 214 Y N -1.314 119.036 120.300 0.084 0.000 2.534 214 Y HA 0.893 5.443 4.550 -0.001 0.000 0.345 214 Y C -3.416 172.276 175.900 -0.347 0.000 1.031 214 Y CA -2.518 55.507 58.100 -0.125 0.000 1.022 214 Y CB 1.483 39.884 38.460 -0.098 0.000 1.292 214 Y HN 0.571 nan 8.280 nan 0.000 0.459 215 P HA 0.429 nan 4.420 nan 0.000 0.283 215 P C -1.313 175.876 177.300 -0.184 0.000 1.271 215 P CA -0.340 62.385 63.100 -0.626 0.000 0.841 215 P CB 2.430 33.543 31.700 -0.978 0.000 1.122 216 E N 0.090 120.210 120.200 -0.134 0.000 2.343 216 E HA 0.436 4.785 4.350 -0.001 0.000 0.270 216 E C -0.034 176.539 176.600 -0.045 0.000 0.895 216 E CA -0.975 55.401 56.400 -0.041 0.000 0.767 216 E CB 1.681 31.385 29.700 0.006 0.000 1.248 216 E HN 0.296 nan 8.360 nan 0.000 0.440 217 I N 0.000 120.556 120.570 -0.023 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 217 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494