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 2dxb_1_I DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.614 176.600 0.024 0.000 1.382 23 E CA 0.000 56.411 56.400 0.018 0.000 0.976 23 E CB 0.000 29.712 29.700 0.020 0.000 0.812 24 V N 2.450 122.376 119.914 0.020 0.000 2.439 24 V HA 0.358 4.478 4.120 -0.001 0.000 0.282 24 V C 0.708 176.816 176.094 0.023 0.000 1.039 24 V CA -0.125 62.191 62.300 0.026 0.000 0.913 24 V CB 1.371 33.206 31.823 0.020 0.000 0.983 24 V HN 0.552 nan 8.190 nan 0.000 0.460 25 S N 2.759 118.485 115.700 0.045 0.000 2.681 25 S HA 0.225 4.694 4.470 -0.001 0.000 0.270 25 S C 0.755 175.342 174.600 -0.022 0.000 1.209 25 S CA -0.562 57.657 58.200 0.032 0.000 0.988 25 S CB 0.985 64.261 63.200 0.128 0.000 1.006 25 S HN 0.693 nan 8.310 nan 0.000 0.558 26 D N 0.105 120.415 120.400 -0.151 0.000 2.218 26 D HA -0.045 4.595 4.640 -0.001 0.000 0.204 26 D C 1.406 177.578 176.300 -0.213 0.000 0.976 26 D CA 1.173 55.033 54.000 -0.233 0.000 0.853 26 D CB -0.239 40.333 40.800 -0.381 0.000 0.939 26 D HN 0.561 nan 8.370 nan 0.000 0.481 27 F N 1.700 121.658 119.950 0.013 0.000 2.146 27 F HA -0.043 4.483 4.527 -0.001 0.000 0.298 27 F C 2.465 178.275 175.800 0.017 0.000 1.096 27 F CA 0.754 58.764 58.000 0.016 0.000 1.275 27 F CB -0.554 38.456 39.000 0.016 0.000 1.008 27 F HN -0.083 nan 8.300 nan 0.000 0.480 28 E N 0.249 120.566 120.200 0.196 0.000 2.150 28 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 28 E C 2.307 178.949 176.600 0.071 0.000 0.985 28 E CA 1.144 57.615 56.400 0.117 0.000 0.814 28 E CB -0.268 29.487 29.700 0.092 0.000 0.752 28 E HN 0.410 nan 8.360 nan 0.000 0.466 29 I N 0.661 121.258 120.570 0.044 0.000 2.202 29 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 29 I C 2.367 178.497 176.117 0.022 0.000 1.091 29 I CA 0.559 61.869 61.300 0.018 0.000 1.368 29 I CB -0.043 37.952 38.000 -0.008 0.000 1.058 29 I HN 0.136 nan 8.210 nan 0.000 0.410 30 L N 0.692 121.933 121.223 0.030 0.000 2.093 30 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 30 L C 2.438 179.344 176.870 0.060 0.000 1.085 30 L CA 1.804 56.668 54.840 0.039 0.000 0.755 30 L CB -0.783 41.304 42.059 0.047 0.000 0.904 30 L HN 0.194 nan 8.230 nan 0.000 0.435 31 E N -0.448 119.802 120.200 0.084 0.000 2.051 31 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 31 E C 2.052 178.684 176.600 0.053 0.000 0.991 31 E CA 1.486 57.936 56.400 0.084 0.000 0.799 31 E CB -0.113 29.645 29.700 0.097 0.000 0.748 31 E HN 0.411 nan 8.360 nan 0.000 0.449 32 M N 0.299 119.922 119.600 0.037 0.000 2.117 32 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 32 M C 2.403 178.705 176.300 0.004 0.000 1.065 32 M CA 1.427 56.736 55.300 0.014 0.000 1.114 32 M CB -1.249 31.358 32.600 0.012 0.000 1.361 32 M HN 0.136 nan 8.290 nan 0.000 0.408 33 A N -0.100 122.725 122.820 0.009 0.000 1.865 33 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 33 A C 2.402 179.985 177.584 -0.002 0.000 1.191 33 A CA 2.032 54.069 52.037 -0.000 0.000 0.623 33 A CB -1.083 17.919 19.000 0.003 0.000 0.826 33 A HN 0.294 nan 8.150 nan 0.000 0.444 34 V N -0.002 119.923 119.914 0.018 0.000 2.255 34 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 34 V C 2.689 178.793 176.094 0.016 0.000 1.051 34 V CA 2.497 64.813 62.300 0.027 0.000 1.018 34 V CB -0.838 31.023 31.823 0.063 0.000 0.641 34 V HN 0.699 nan 8.190 nan 0.000 0.445 35 R N 0.095 120.615 120.500 0.034 0.000 2.083 35 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 35 R C 2.299 178.548 176.300 -0.086 0.000 1.137 35 R CA 2.083 58.197 56.100 0.024 0.000 0.951 35 R CB -0.299 29.992 30.300 -0.015 0.000 0.851 35 R HN 0.620 nan 8.270 nan 0.000 0.434 36 E N 0.248 120.407 120.200 -0.068 0.000 2.110 36 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 36 E C 2.112 178.647 176.600 -0.108 0.000 0.988 36 E CA 1.358 57.709 56.400 -0.082 0.000 0.804 36 E CB -0.094 29.576 29.700 -0.050 0.000 0.745 36 E HN 0.398 nan 8.360 nan 0.000 0.458 37 L N 0.538 121.706 121.223 -0.093 0.000 2.056 37 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 37 L C 2.609 179.383 176.870 -0.160 0.000 1.078 37 L CA 0.917 55.700 54.840 -0.097 0.000 0.749 37 L CB -0.442 41.581 42.059 -0.060 0.000 0.901 37 L HN 0.128 nan 8.230 nan 0.000 0.433 38 A N 0.319 122.998 122.820 -0.236 0.000 1.902 38 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 38 A C 2.200 179.448 177.584 -0.560 0.000 1.181 38 A CA 1.548 53.334 52.037 -0.420 0.000 0.623 38 A CB -0.639 17.991 19.000 -0.617 0.000 0.818 38 A HN 0.352 nan 8.150 nan 0.000 0.443 39 I N -0.534 119.706 120.570 -0.550 0.000 2.252 39 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 39 I C 2.430 178.423 176.117 -0.206 0.000 1.102 39 I CA 1.456 62.523 61.300 -0.388 0.000 1.385 39 I CB -0.436 37.422 38.000 -0.237 0.000 1.064 39 I HN 0.431 nan 8.210 nan 0.000 0.414 40 E N 0.727 120.831 120.200 -0.161 0.000 2.153 40 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 40 E C 1.555 178.100 176.600 -0.092 0.000 0.988 40 E CA 0.800 57.139 56.400 -0.101 0.000 0.811 40 E CB 0.090 29.742 29.700 -0.079 0.000 0.746 40 E HN 0.276 nan 8.360 nan 0.000 0.466 41 K N -0.369 119.962 120.400 -0.114 0.000 2.444 41 K HA 0.073 4.393 4.320 -0.001 0.000 0.193 41 K C 0.881 177.432 176.600 -0.082 0.000 1.024 41 K CA 0.616 56.851 56.287 -0.086 0.000 1.077 41 K CB 0.697 33.148 32.500 -0.082 0.000 0.833 41 K HN 0.250 nan 8.250 nan 0.000 0.517 42 G N 1.978 110.715 108.800 -0.104 0.000 2.198 42 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 42 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 42 G C 0.759 175.624 174.900 -0.057 0.000 1.025 42 G CA 0.418 45.476 45.100 -0.070 0.000 0.769 42 G HN 0.322 nan 8.290 nan 0.000 0.507 43 L N -1.747 119.403 121.223 -0.122 0.000 2.095 43 L HA 0.331 4.670 4.340 -0.001 0.000 0.204 43 L C 1.362 178.287 176.870 0.093 0.000 1.080 43 L CA 1.448 56.262 54.840 -0.042 0.000 0.759 43 L CB -0.287 41.722 42.059 -0.083 0.000 0.914 43 L HN 0.597 nan 8.230 nan 0.000 0.439 44 F N -2.536 117.431 119.950 0.028 0.000 2.668 44 F HA 0.581 5.107 4.527 -0.001 0.000 0.309 44 F C -0.310 175.517 175.800 0.045 0.000 1.117 44 F CA -1.671 56.354 58.000 0.041 0.000 0.951 44 F CB 0.638 39.667 39.000 0.049 0.000 1.323 44 F HN -0.171 nan 8.300 nan 0.000 0.451 45 S N 0.858 116.792 115.700 0.391 0.000 2.713 45 S HA 0.725 5.194 4.470 -0.001 0.000 0.283 45 S C 0.883 175.698 174.600 0.359 0.000 1.161 45 S CA -0.271 58.078 58.200 0.250 0.000 0.999 45 S CB 1.360 64.653 63.200 0.155 0.000 1.039 45 S HN 1.411 nan 8.310 nan 0.000 0.548 46 A N 0.345 123.291 122.820 0.210 0.000 1.972 46 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 46 A C 2.045 179.750 177.584 0.203 0.000 1.169 46 A CA 1.849 54.007 52.037 0.201 0.000 0.635 46 A CB -1.136 17.925 19.000 0.101 0.000 0.810 46 A HN 0.928 nan 8.150 nan 0.000 0.446 47 E N 0.748 121.042 120.200 0.156 0.000 2.072 47 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 47 E C 1.360 178.043 176.600 0.138 0.000 0.985 47 E CA 1.558 58.031 56.400 0.121 0.000 0.801 47 E CB -0.293 29.458 29.700 0.085 0.000 0.750 47 E HN 0.524 nan 8.360 nan 0.000 0.452 48 D N -0.467 120.035 120.400 0.171 0.000 2.123 48 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 48 D C 1.846 178.218 176.300 0.120 0.000 0.992 48 D CA 1.226 55.312 54.000 0.143 0.000 0.833 48 D CB -0.468 40.432 40.800 0.166 0.000 0.954 48 D HN 0.379 nan 8.370 nan 0.000 0.455 49 H N 1.038 120.138 119.070 0.051 0.000 2.353 49 H HA 0.019 4.575 4.556 -0.001 0.000 0.300 49 H C 2.091 177.465 175.328 0.077 0.000 1.090 49 H CA 1.193 57.241 56.048 -0.001 0.000 1.327 49 H CB 0.322 30.126 29.762 0.070 0.000 1.383 49 H HN 0.075 nan 8.280 nan 0.000 0.508 50 R N -0.218 120.400 120.500 0.197 0.000 2.092 50 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 50 R C 2.550 178.884 176.300 0.057 0.000 1.119 50 R CA 1.043 57.216 56.100 0.122 0.000 0.970 50 R CB -0.098 30.262 30.300 0.101 0.000 0.864 50 R HN 0.122 nan 8.270 nan 0.000 0.440 51 V N 0.338 120.286 119.914 0.056 0.000 2.343 51 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 51 V C 2.005 178.085 176.094 -0.024 0.000 1.051 51 V CA 1.489 63.794 62.300 0.007 0.000 1.036 51 V CB -0.538 31.291 31.823 0.009 0.000 0.654 51 V HN 0.540 nan 8.190 nan 0.000 0.451 52 W N 1.094 122.334 121.300 -0.100 0.000 2.388 52 W HA -0.138 4.521 4.660 -0.001 0.000 0.294 52 W C 2.386 178.869 176.519 -0.060 0.000 1.212 52 W CA 1.771 59.058 57.345 -0.097 0.000 1.271 52 W CB -0.135 29.189 29.460 -0.227 0.000 1.126 52 W HN 0.267 nan 8.180 nan 0.000 0.535 53 K N -0.197 120.225 120.400 0.037 0.000 2.097 53 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 53 K C 1.445 178.031 176.600 -0.024 0.000 1.050 53 K CA 1.667 57.961 56.287 0.012 0.000 0.938 53 K CB -0.347 32.170 32.500 0.029 0.000 0.718 53 K HN -0.052 nan 8.250 nan 0.000 0.442 54 D N 0.067 120.444 120.400 -0.038 0.000 2.144 54 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 54 D C 1.740 177.994 176.300 -0.077 0.000 0.978 54 D CA 0.979 54.946 54.000 -0.055 0.000 0.833 54 D CB -0.222 40.541 40.800 -0.063 0.000 0.961 54 D HN 0.185 nan 8.370 nan 0.000 0.470 55 Y N 1.925 122.049 120.300 -0.294 0.000 2.145 55 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 55 Y C 2.176 177.876 175.900 -0.333 0.000 1.145 55 Y CA 0.947 58.803 58.100 -0.407 0.000 1.148 55 Y CB -0.546 37.460 38.460 -0.756 0.000 0.981 55 Y HN -0.221 nan 8.280 nan 0.000 0.507 56 V N 0.565 120.167 119.914 -0.519 0.000 2.392 56 V HA -0.325 3.794 4.120 -0.001 0.000 0.249 56 V C 2.524 178.431 176.094 -0.312 0.000 1.059 56 V CA 2.347 64.370 62.300 -0.461 0.000 1.051 56 V CB -0.993 30.721 31.823 -0.182 0.000 0.658 56 V HN 0.570 nan 8.190 nan 0.000 0.455 57 H N 0.970 119.885 119.070 -0.258 0.000 2.489 57 H HA -0.123 4.433 4.556 -0.001 0.000 0.293 57 H C 2.287 177.495 175.328 -0.201 0.000 1.066 57 H CA 1.932 57.870 56.048 -0.183 0.000 1.305 57 H CB 0.042 29.729 29.762 -0.124 0.000 1.386 57 H HN 0.638 nan 8.280 nan 0.000 0.551 58 T N -1.602 112.876 114.554 -0.128 0.000 3.100 58 T HA 0.166 4.516 4.350 -0.001 0.000 0.253 58 T C 1.061 175.616 174.700 -0.241 0.000 1.118 58 T CA -0.240 61.774 62.100 -0.143 0.000 1.058 58 T CB -0.171 68.611 68.868 -0.143 0.000 0.953 58 T HN 0.038 nan 8.240 nan 0.000 0.515 59 L N 1.279 122.297 121.223 -0.341 0.000 2.395 59 L HA 0.709 5.048 4.340 -0.001 0.000 0.269 59 L C 0.869 177.607 176.870 -0.220 0.000 1.133 59 L CA -0.397 54.249 54.840 -0.323 0.000 0.812 59 L CB 0.996 42.813 42.059 -0.404 0.000 1.125 59 L HN 0.438 nan 8.230 nan 0.000 0.452 60 G N 1.324 110.022 108.800 -0.169 0.000 2.495 60 G HA2 0.334 4.293 3.960 -0.001 0.000 0.294 60 G HA3 0.334 4.293 3.960 -0.001 0.000 0.294 60 G C -2.761 172.087 174.900 -0.087 0.000 1.397 60 G CA -0.378 44.651 45.100 -0.119 0.000 0.790 60 G HN 0.343 nan 8.290 nan 0.000 0.486 61 P HA 0.109 nan 4.420 nan 0.000 0.245 61 P C 1.776 179.050 177.300 -0.042 0.000 1.206 61 P CA 0.086 63.160 63.100 -0.043 0.000 0.781 61 P CB 0.463 32.152 31.700 -0.018 0.000 0.994 62 L N 0.182 121.378 121.223 -0.045 0.000 2.042 62 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 62 L C -0.249 176.599 176.870 -0.036 0.000 1.076 62 L CA 2.100 56.918 54.840 -0.037 0.000 0.749 62 L CB -2.356 39.681 42.059 -0.038 0.000 0.893 62 L HN 0.060 nan 8.230 nan 0.000 0.432 63 P HA -0.178 nan 4.420 nan 0.000 0.215 63 P C 1.467 178.760 177.300 -0.010 0.000 1.153 63 P CA 1.795 64.880 63.100 -0.025 0.000 0.853 63 P CB -0.000 31.680 31.700 -0.033 0.000 0.788 64 A N -0.094 122.714 122.820 -0.020 0.000 1.898 64 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 64 A C 2.317 179.866 177.584 -0.058 0.000 1.181 64 A CA 2.007 54.031 52.037 -0.023 0.000 0.620 64 A CB -1.600 17.378 19.000 -0.037 0.000 0.819 64 A HN 0.185 nan 8.150 nan 0.000 0.442 65 A N -0.313 122.469 122.820 -0.063 0.000 1.933 65 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 65 A C 2.174 179.693 177.584 -0.108 0.000 1.175 65 A CA 2.068 54.050 52.037 -0.092 0.000 0.628 65 A CB -0.417 18.554 19.000 -0.049 0.000 0.814 65 A HN 0.436 nan 8.150 nan 0.000 0.444 66 R N -0.017 120.449 120.500 -0.058 0.000 2.081 66 R HA -0.033 4.306 4.340 -0.001 0.000 0.235 66 R C 1.971 178.253 176.300 -0.030 0.000 1.131 66 R CA 1.702 57.778 56.100 -0.040 0.000 0.960 66 R CB -0.914 29.373 30.300 -0.023 0.000 0.856 66 R HN 0.542 nan 8.270 nan 0.000 0.436 67 L N -0.372 120.851 121.223 0.000 0.000 2.083 67 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 67 L C 1.766 178.643 176.870 0.011 0.000 1.083 67 L CA 1.302 56.201 54.840 0.099 0.000 0.752 67 L CB -0.192 41.921 42.059 0.089 0.000 0.899 67 L HN 0.067 nan 8.230 nan 0.000 0.433 68 V N 0.264 120.062 119.914 -0.195 0.000 2.358 68 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 68 V C 2.843 178.531 176.094 -0.678 0.000 1.047 68 V CA 1.630 63.633 62.300 -0.495 0.000 1.035 68 V CB -1.006 30.413 31.823 -0.673 0.000 0.658 68 V HN 0.607 nan 8.190 nan 0.000 0.452 69 A N -0.231 122.331 122.820 -0.431 0.000 1.902 69 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 69 A C 2.291 179.907 177.584 0.053 0.000 1.181 69 A CA 1.988 53.936 52.037 -0.148 0.000 0.623 69 A CB -0.437 18.561 19.000 -0.003 0.000 0.818 69 A HN 0.537 nan 8.150 nan 0.000 0.443 70 K N -0.382 120.043 120.400 0.041 0.000 2.057 70 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 70 K C 2.265 179.026 176.600 0.267 0.000 1.049 70 K CA 1.120 57.459 56.287 0.086 0.000 0.931 70 K CB -0.306 32.139 32.500 -0.091 0.000 0.714 70 K HN 0.448 nan 8.250 nan 0.000 0.440 71 A N 0.647 123.653 122.820 0.310 0.000 1.930 71 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 71 A C 1.594 179.354 177.584 0.293 0.000 1.175 71 A CA 0.924 53.123 52.037 0.270 0.000 0.627 71 A CB -0.630 18.393 19.000 0.038 0.000 0.815 71 A HN 0.368 nan 8.150 nan 0.000 0.443 72 W N -0.057 121.307 121.300 0.107 0.000 2.402 72 W HA 0.018 4.677 4.660 -0.001 0.000 0.286 72 W C 1.702 178.261 176.519 0.066 0.000 1.221 72 W CA 0.717 58.103 57.345 0.068 0.000 1.257 72 W CB -0.794 28.701 29.460 0.058 0.000 1.120 72 W HN 0.268 nan 8.180 nan 0.000 0.551 73 L N -0.912 120.497 121.223 0.310 0.000 2.554 73 L HA 0.117 4.456 4.340 -0.001 0.000 0.225 73 L C 0.092 177.052 176.870 0.149 0.000 1.104 73 L CA 0.513 55.469 54.840 0.194 0.000 0.866 73 L CB -0.133 42.024 42.059 0.163 0.000 1.047 73 L HN -0.319 nan 8.230 nan 0.000 0.468 74 D N -0.478 120.029 120.400 0.178 0.000 2.402 74 D HA 0.218 4.857 4.640 -0.001 0.000 0.252 74 D C -2.043 174.358 176.300 0.169 0.000 1.294 74 D CA -1.841 52.254 54.000 0.157 0.000 0.948 74 D CB 2.112 43.006 40.800 0.157 0.000 1.202 74 D HN -0.252 nan 8.370 nan 0.000 0.561 75 P HA -0.137 nan 4.420 nan 0.000 0.216 75 P C 1.035 178.386 177.300 0.086 0.000 1.153 75 P CA 1.025 64.181 63.100 0.094 0.000 0.858 75 P CB 0.534 32.275 31.700 0.068 0.000 0.789 76 E N -1.698 118.559 120.200 0.096 0.000 2.106 76 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 76 E C 1.994 178.666 176.600 0.120 0.000 0.984 76 E CA 1.092 57.545 56.400 0.088 0.000 0.806 76 E CB -1.111 28.639 29.700 0.084 0.000 0.750 76 E HN 0.389 nan 8.360 nan 0.000 0.458 77 Y N 2.042 122.356 120.300 0.024 0.000 2.263 77 Y HA -0.113 4.437 4.550 -0.001 0.000 0.292 77 Y C 2.343 178.252 175.900 0.016 0.000 1.130 77 Y CA 1.566 59.677 58.100 0.017 0.000 1.179 77 Y CB -0.031 38.440 38.460 0.018 0.000 0.998 77 Y HN -0.081 nan 8.280 nan 0.000 0.532 78 K N 0.549 120.940 120.400 -0.014 0.000 2.032 78 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 78 K C 2.036 178.568 176.600 -0.114 0.000 1.048 78 K CA 1.933 58.167 56.287 -0.088 0.000 0.927 78 K CB -0.121 32.403 32.500 0.040 0.000 0.712 78 K HN 0.271 nan 8.250 nan 0.000 0.441 79 K N 0.438 120.808 120.400 -0.051 0.000 2.103 79 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 79 K C 2.118 178.668 176.600 -0.083 0.000 1.048 79 K CA 1.294 57.554 56.287 -0.045 0.000 0.930 79 K CB -0.205 32.289 32.500 -0.010 0.000 0.716 79 K HN 0.130 nan 8.250 nan 0.000 0.444 80 L N 1.056 122.209 121.223 -0.116 0.000 2.056 80 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 80 L C 2.077 178.821 176.870 -0.211 0.000 1.078 80 L CA 1.654 56.414 54.840 -0.133 0.000 0.749 80 L CB -0.521 41.480 42.059 -0.096 0.000 0.901 80 L HN 0.180 nan 8.230 nan 0.000 0.433 81 C N -0.171 118.918 119.300 -0.353 0.000 2.413 81 C HA -0.174 4.285 4.460 -0.001 0.000 0.277 81 C C 2.714 177.589 174.990 -0.192 0.000 1.228 81 C CA 1.167 59.986 59.018 -0.331 0.000 1.731 81 C CB -0.976 26.522 27.740 -0.402 0.000 2.042 81 C HN 0.597 nan 8.230 nan 0.000 0.468 82 I N 0.646 121.128 120.570 -0.147 0.000 2.286 82 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 82 I C 2.594 178.662 176.117 -0.081 0.000 1.115 82 I CA 1.701 62.945 61.300 -0.094 0.000 1.392 82 I CB -0.434 37.530 38.000 -0.059 0.000 1.065 82 I HN 0.341 nan 8.210 nan 0.000 0.418 83 E N 0.370 120.521 120.200 -0.082 0.000 2.190 83 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 83 E C 0.333 176.887 176.600 -0.077 0.000 0.978 83 E CA 0.801 57.161 56.400 -0.065 0.000 0.839 83 E CB 0.362 30.032 29.700 -0.050 0.000 0.787 83 E HN 0.177 nan 8.360 nan 0.000 0.473 84 D N -0.923 119.418 120.400 -0.098 0.000 2.586 84 D HA 0.202 4.841 4.640 -0.001 0.000 0.254 84 D C 0.791 177.009 176.300 -0.137 0.000 1.248 84 D CA 0.250 54.187 54.000 -0.105 0.000 0.843 84 D CB 0.390 41.147 40.800 -0.072 0.000 1.332 84 D HN 0.164 nan 8.370 nan 0.000 0.523 85 G N 0.603 109.296 108.800 -0.178 0.000 2.475 85 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 85 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 85 G C 1.560 176.317 174.900 -0.239 0.000 1.125 85 G CA 1.122 46.092 45.100 -0.217 0.000 0.755 85 G HN 0.410 nan 8.290 nan 0.000 0.565 86 V N 0.639 120.391 119.914 -0.270 0.000 2.295 86 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 86 V C 2.655 178.717 176.094 -0.054 0.000 1.049 86 V CA 2.301 64.456 62.300 -0.241 0.000 1.024 86 V CB -0.369 31.339 31.823 -0.191 0.000 0.648 86 V HN 0.448 nan 8.190 nan 0.000 0.447 87 E N 0.852 121.028 120.200 -0.040 0.000 2.051 87 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 87 E C 2.129 178.766 176.600 0.061 0.000 0.991 87 E CA 1.724 58.134 56.400 0.017 0.000 0.799 87 E CB -0.567 29.136 29.700 0.005 0.000 0.748 87 E HN 0.494 nan 8.360 nan 0.000 0.449 88 A N -0.102 122.734 122.820 0.026 0.000 1.972 88 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 88 A C 2.416 180.118 177.584 0.196 0.000 1.169 88 A CA 1.888 53.981 52.037 0.094 0.000 0.635 88 A CB -0.980 17.910 19.000 -0.185 0.000 0.810 88 A HN 0.321 nan 8.150 nan 0.000 0.446 89 S N -0.444 115.335 115.700 0.132 0.000 2.419 89 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 89 S C 1.908 176.626 174.600 0.197 0.000 1.016 89 S CA 1.696 60.024 58.200 0.214 0.000 0.974 89 S CB -0.354 63.065 63.200 0.366 0.000 0.786 89 S HN 0.628 nan 8.310 nan 0.000 0.492 90 K N 0.892 121.392 120.400 0.166 0.000 2.103 90 K HA -0.030 4.290 4.320 -0.001 0.000 0.207 90 K C 2.263 178.914 176.600 0.085 0.000 1.048 90 K CA 1.203 57.561 56.287 0.118 0.000 0.930 90 K CB -0.368 32.189 32.500 0.096 0.000 0.716 90 K HN 0.436 nan 8.250 nan 0.000 0.444 91 A N 1.168 124.049 122.820 0.103 0.000 2.125 91 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 91 A C 1.932 179.511 177.584 -0.007 0.000 1.156 91 A CA 1.478 53.525 52.037 0.018 0.000 0.671 91 A CB -0.404 18.557 19.000 -0.066 0.000 0.794 91 A HN 0.213 nan 8.150 nan 0.000 0.459 92 V N -4.622 115.320 119.914 0.046 0.000 3.271 92 V HA 0.593 4.712 4.120 -0.001 0.000 0.327 92 V C 1.107 177.209 176.094 0.014 0.000 1.389 92 V CA 0.356 62.669 62.300 0.022 0.000 1.156 92 V CB -0.823 31.026 31.823 0.044 0.000 1.103 92 V HN 1.317 nan 8.190 nan 0.000 0.453 93 G N 0.224 109.035 108.800 0.018 0.000 2.148 93 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 93 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 93 G C 0.027 174.929 174.900 0.002 0.000 0.981 93 G CA 0.156 45.259 45.100 0.005 0.000 0.670 93 G HN 0.977 nan 8.290 nan 0.000 0.528 94 V N 1.607 121.539 119.914 0.029 0.000 2.304 94 V HA 0.421 4.540 4.120 -0.001 0.000 0.278 94 V C 0.022 176.165 176.094 0.082 0.000 1.018 94 V CA -1.174 61.124 62.300 -0.004 0.000 0.814 94 V CB 1.522 33.315 31.823 -0.050 0.000 1.021 94 V HN 0.379 nan 8.190 nan 0.000 0.440 95 N N 3.718 122.445 118.700 0.045 0.000 2.462 95 N HA 0.123 4.862 4.740 -0.001 0.000 0.242 95 N C 0.533 176.107 175.510 0.106 0.000 1.010 95 N CA -0.358 52.766 53.050 0.124 0.000 0.939 95 N CB 1.054 39.579 38.487 0.065 0.000 1.127 95 N HN 0.620 nan 8.380 nan 0.000 0.509 96 W N 2.937 124.239 121.300 0.004 0.000 2.387 96 W HA -0.116 4.543 4.660 -0.001 0.000 0.272 96 W C 1.900 178.424 176.519 0.008 0.000 1.224 96 W CA 0.372 57.724 57.345 0.010 0.000 1.210 96 W CB -0.248 29.224 29.460 0.019 0.000 1.125 96 W HN 0.401 nan 8.180 nan 0.000 0.572 97 V N -0.645 119.386 119.914 0.195 0.000 2.374 97 V HA -0.160 3.959 4.120 -0.001 0.000 0.241 97 V C 2.322 178.428 176.094 0.020 0.000 1.034 97 V CA 2.314 64.687 62.300 0.123 0.000 1.037 97 V CB -1.151 30.747 31.823 0.125 0.000 0.682 97 V HN 0.251 nan 8.190 nan 0.000 0.463 98 T N -3.674 110.880 114.554 0.000 0.000 3.057 98 T HA 0.014 4.363 4.350 -0.001 0.000 0.254 98 T C 1.875 176.502 174.700 -0.122 0.000 1.094 98 T CA 1.028 63.095 62.100 -0.055 0.000 1.088 98 T CB 0.186 69.040 68.868 -0.023 0.000 0.934 98 T HN 0.255 nan 8.240 nan 0.000 0.497 99 S N 2.667 118.290 115.700 -0.129 0.000 2.368 99 S HA 0.100 4.569 4.470 -0.001 0.000 0.224 99 S C -1.562 172.820 174.600 -0.363 0.000 1.029 99 S CA 0.327 58.426 58.200 -0.169 0.000 0.988 99 S CB -0.888 62.240 63.200 -0.119 0.000 0.838 99 S HN 0.484 nan 8.310 nan 0.000 0.462 100 P HA 0.159 nan 4.420 nan 0.000 0.272 100 P C -2.070 174.757 177.300 -0.789 0.000 1.223 100 P CA -1.203 61.269 63.100 -1.047 0.000 0.784 100 P CB 0.200 31.471 31.700 -0.715 0.000 0.923 101 P HA -0.212 nan 4.420 nan 0.000 0.217 101 P C 1.394 178.493 177.300 -0.334 0.000 1.148 101 P CA 1.846 64.637 63.100 -0.515 0.000 0.828 101 P CB -0.489 30.919 31.700 -0.486 0.000 0.783 102 T N -4.961 109.351 114.554 -0.404 0.000 2.915 102 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 102 T C 1.081 175.486 174.700 -0.492 0.000 1.071 102 T CA 0.808 62.556 62.100 -0.588 0.000 1.132 102 T CB -0.700 67.345 68.868 -1.372 0.000 0.878 102 T HN -0.029 nan 8.240 nan 0.000 0.479 103 Q N -0.314 119.273 119.800 -0.355 0.000 2.424 103 Q HA -0.156 4.183 4.340 -0.001 0.000 0.234 103 Q C 0.067 176.077 176.000 0.016 0.000 0.748 103 Q CA 1.438 57.161 55.803 -0.134 0.000 1.286 103 Q CB -2.505 26.211 28.738 -0.037 0.000 1.494 103 Q HN 0.941 nan 8.270 nan 0.000 0.683 104 F N -2.785 117.172 119.950 0.012 0.000 2.802 104 F HA 0.608 5.135 4.527 -0.001 0.000 0.346 104 F C 0.836 176.674 175.800 0.064 0.000 1.229 104 F CA 0.031 58.057 58.000 0.042 0.000 1.142 104 F CB 0.334 39.361 39.000 0.046 0.000 1.146 104 F HN 0.235 nan 8.300 nan 0.000 0.510 105 G N 1.491 110.307 108.800 0.026 0.000 2.755 105 G HA2 0.075 4.035 3.960 -0.001 0.000 0.686 105 G HA3 0.075 4.035 3.960 -0.001 0.000 0.686 105 G C -0.163 174.725 174.900 -0.019 0.000 1.427 105 G CA -0.481 44.652 45.100 0.055 0.000 0.873 105 G HN 1.102 nan 8.290 nan 0.000 0.580 106 T N 0.002 114.562 114.554 0.010 0.000 2.932 106 T HA 0.469 4.819 4.350 -0.001 0.000 0.312 106 T C -0.771 173.950 174.700 0.035 0.000 1.071 106 T CA -0.148 62.018 62.100 0.111 0.000 1.128 106 T CB 1.412 70.399 68.868 0.198 0.000 0.984 106 T HN 0.334 nan 8.240 nan 0.000 0.549 107 P HA -0.002 nan 4.420 nan 0.000 0.217 107 P C 1.502 178.592 177.300 -0.351 0.000 1.150 107 P CA 0.776 63.851 63.100 -0.042 0.000 0.832 107 P CB 0.079 31.749 31.700 -0.049 0.000 0.787 108 S N -1.218 114.302 115.700 -0.300 0.000 2.486 108 S HA 0.002 4.471 4.470 -0.001 0.000 0.220 108 S C 1.177 175.535 174.600 -0.403 0.000 1.011 108 S CA 0.712 58.703 58.200 -0.349 0.000 0.921 108 S CB -0.330 62.799 63.200 -0.118 0.000 0.785 108 S HN 0.226 nan 8.310 nan 0.000 0.517 109 D N -0.233 120.014 120.400 -0.254 0.000 2.366 109 D HA 0.192 4.832 4.640 -0.001 0.000 0.205 109 D C -0.224 176.176 176.300 0.167 0.000 1.022 109 D CA 0.178 54.186 54.000 0.014 0.000 0.868 109 D CB 0.143 41.011 40.800 0.113 0.000 0.953 109 D HN 0.233 nan 8.370 nan 0.000 0.514 110 Y N -0.474 119.969 120.300 0.238 0.000 2.658 110 Y HA -0.340 4.210 4.550 -0.001 0.000 0.455 110 Y C 0.779 176.873 175.900 0.324 0.000 1.562 110 Y CA -0.664 57.571 58.100 0.226 0.000 1.748 110 Y CB -0.978 37.563 38.460 0.135 0.000 1.846 110 Y HN 0.060 nan 8.280 nan 0.000 0.407 111 C N 1.143 120.690 119.300 0.413 0.000 2.814 111 C HA 0.330 4.789 4.460 -0.001 0.000 0.242 111 C C 0.384 175.384 174.990 0.017 0.000 1.704 111 C CA -0.556 58.642 59.018 0.300 0.000 1.608 111 C CB -1.067 26.830 27.740 0.262 0.000 2.939 111 C HN 0.578 nan 8.230 nan 0.000 0.512 112 N N 1.962 120.589 118.700 -0.121 0.000 2.752 112 N HA 0.181 4.920 4.740 -0.001 0.000 0.260 112 N C -0.954 174.263 175.510 -0.488 0.000 1.562 112 N CA -0.185 52.702 53.050 -0.271 0.000 0.788 112 N CB 0.650 39.038 38.487 -0.165 0.000 1.192 112 N HN 0.433 nan 8.380 nan 0.000 0.503 113 L N 1.828 122.539 121.223 -0.853 0.000 2.380 113 L HA 0.411 4.750 4.340 -0.001 0.000 0.273 113 L C -0.311 176.251 176.870 -0.514 0.000 1.138 113 L CA 0.230 54.527 54.840 -0.905 0.000 0.832 113 L CB 0.451 41.657 42.059 -1.422 0.000 1.124 113 L HN 0.224 nan 8.230 nan 0.000 0.454 114 R N 3.681 123.955 120.500 -0.377 0.000 2.621 114 R HA 0.641 4.981 4.340 -0.001 0.000 0.292 114 R C -1.510 174.746 176.300 -0.072 0.000 0.969 114 R CA -0.979 55.010 56.100 -0.185 0.000 0.887 114 R CB 2.189 32.437 30.300 -0.085 0.000 1.180 114 R HN 0.501 nan 8.270 nan 0.000 0.450 115 V N 5.019 124.879 119.914 -0.089 0.000 2.394 115 V HA 0.349 4.469 4.120 -0.001 0.000 0.282 115 V C -0.029 175.997 176.094 -0.113 0.000 1.031 115 V CA -0.688 61.559 62.300 -0.089 0.000 0.881 115 V CB 1.491 33.239 31.823 -0.124 0.000 0.982 115 V HN 0.534 nan 8.190 nan 0.000 0.451 116 L N 4.819 125.931 121.223 -0.185 0.000 2.262 116 L HA 0.641 4.981 4.340 -0.001 0.000 0.288 116 L C 0.579 177.278 176.870 -0.285 0.000 1.035 116 L CA -0.381 54.188 54.840 -0.453 0.000 0.820 116 L CB 1.245 42.740 42.059 -0.940 0.000 1.204 116 L HN 0.719 nan 8.230 nan 0.000 0.424 117 A N 2.801 125.564 122.820 -0.095 0.000 2.310 117 A HA 0.344 4.663 4.320 -0.001 0.000 0.300 117 A C -0.237 177.486 177.584 0.233 0.000 1.269 117 A CA -0.616 51.465 52.037 0.074 0.000 0.909 117 A CB -0.022 19.012 19.000 0.057 0.000 1.144 117 A HN 0.615 nan 8.150 nan 0.000 0.540 118 D N 1.342 121.892 120.400 0.251 0.000 2.361 118 D HA 0.469 5.108 4.640 -0.001 0.000 0.239 118 D C 0.765 177.135 176.300 0.117 0.000 1.200 118 D CA 0.893 55.012 54.000 0.199 0.000 0.915 118 D CB 1.105 42.002 40.800 0.162 0.000 1.170 118 D HN 0.681 nan 8.370 nan 0.000 0.444 119 S N -0.964 114.769 115.700 0.054 0.000 2.688 119 S HA 0.508 4.977 4.470 -0.001 0.000 0.275 119 S C -2.508 172.094 174.600 0.003 0.000 1.175 119 S CA -1.026 57.193 58.200 0.032 0.000 0.818 119 S CB 1.565 64.780 63.200 0.026 0.000 1.157 119 S HN 0.018 nan 8.310 nan 0.000 0.482 120 P HA 0.035 nan 4.420 nan 0.000 0.223 120 P C 0.898 178.186 177.300 -0.021 0.000 1.144 120 P CA 1.526 64.615 63.100 -0.017 0.000 0.783 120 P CB -0.149 31.539 31.700 -0.020 0.000 0.771 121 T N -5.263 109.277 114.554 -0.023 0.000 3.145 121 T HA 0.424 4.773 4.350 -0.001 0.000 0.281 121 T C -0.123 174.545 174.700 -0.053 0.000 1.003 121 T CA -0.357 61.724 62.100 -0.032 0.000 0.901 121 T CB -0.242 68.610 68.868 -0.026 0.000 1.112 121 T HN -0.127 nan 8.240 nan 0.000 0.535 122 L N 1.052 122.235 121.223 -0.067 0.000 2.543 122 L HA 0.805 5.144 4.340 -0.001 0.000 0.265 122 L C -1.702 175.066 176.870 -0.170 0.000 0.945 122 L CA -0.776 53.979 54.840 -0.142 0.000 0.869 122 L CB 2.310 44.281 42.059 -0.147 0.000 1.294 122 L HN 0.142 nan 8.230 nan 0.000 0.405 123 K N 3.541 123.803 120.400 -0.230 0.000 2.471 123 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 123 K C -1.453 175.003 176.600 -0.241 0.000 0.938 123 K CA -0.364 55.831 56.287 -0.154 0.000 0.796 123 K CB 0.923 33.391 32.500 -0.052 0.000 1.161 123 K HN 0.678 nan 8.250 nan 0.000 0.425 124 H N 1.774 120.843 119.070 -0.003 0.000 2.525 124 H HA 0.649 5.205 4.556 -0.001 0.000 0.340 124 H C -1.033 174.296 175.328 0.002 0.000 1.168 124 H CA -1.019 55.015 56.048 -0.022 0.000 1.247 124 H CB 2.126 31.859 29.762 -0.048 0.000 1.568 124 H HN 0.330 nan 8.280 nan 0.000 0.536 125 V N 2.508 122.501 119.914 0.132 0.000 2.851 125 V HA 0.289 4.408 4.120 -0.001 0.000 0.307 125 V C -1.133 175.036 176.094 0.126 0.000 1.129 125 V CA -0.588 61.789 62.300 0.128 0.000 0.932 125 V CB 2.099 33.986 31.823 0.108 0.000 1.024 125 V HN 0.488 nan 8.190 nan 0.000 0.426 126 V N 6.147 126.189 119.914 0.212 0.000 2.769 126 V HA 0.903 5.022 4.120 -0.001 0.000 0.312 126 V C -0.172 176.181 176.094 0.433 0.000 1.058 126 V CA -0.387 62.068 62.300 0.258 0.000 0.952 126 V CB 1.753 33.746 31.823 0.283 0.000 1.019 126 V HN 0.916 nan 8.190 nan 0.000 0.445 127 V N 2.339 122.446 119.914 0.321 0.000 3.282 127 V HA 0.569 4.688 4.120 -0.001 0.000 0.295 127 V C -1.715 174.468 176.094 0.149 0.000 1.451 127 V CA -0.478 61.926 62.300 0.173 0.000 1.062 127 V CB 2.313 34.088 31.823 -0.080 0.000 1.128 127 V HN 1.113 nan 8.190 nan 0.000 0.456 128 C N 3.343 122.651 119.300 0.013 0.000 2.653 128 C HA 0.511 4.970 4.460 -0.001 0.000 0.291 128 C C 1.725 176.726 174.990 0.018 0.000 1.064 128 C CA 0.371 59.446 59.018 0.095 0.000 1.469 128 C CB -0.364 27.492 27.740 0.192 0.000 1.861 128 C HN 1.193 nan 8.230 nan 0.000 0.434 129 T N 2.480 117.042 114.554 0.013 0.000 2.833 129 T HA -0.040 4.309 4.350 -0.001 0.000 0.269 129 T C 1.031 175.745 174.700 0.023 0.000 1.054 129 T CA 0.993 63.093 62.100 -0.001 0.000 1.135 129 T CB -0.201 68.661 68.868 -0.011 0.000 0.869 129 T HN 0.676 nan 8.240 nan 0.000 0.466 135 P HA 0.193 nan 4.420 nan 0.000 0.226 135 P C 0.032 177.303 177.300 -0.049 0.000 1.783 135 P CA 0.289 63.448 63.100 0.098 0.000 0.980 135 P CB 0.020 31.782 31.700 0.104 0.000 1.967 136 R N 1.120 121.631 120.500 0.019 0.000 2.113 136 R HA -0.163 4.176 4.340 -0.001 0.000 0.244 136 R C -0.652 175.514 176.300 -0.223 0.000 1.142 136 R CA 1.989 58.075 56.100 -0.024 0.000 0.953 136 R CB -2.232 28.079 30.300 0.018 0.000 0.860 136 R HN 0.342 nan 8.270 nan 0.000 0.438 137 P HA -0.187 nan 4.420 nan 0.000 0.217 137 P C 1.251 178.259 177.300 -0.488 0.000 1.151 137 P CA 1.388 64.132 63.100 -0.593 0.000 0.849 137 P CB 0.044 31.026 31.700 -1.197 0.000 0.787 138 I N -2.825 117.510 120.570 -0.391 0.000 4.070 138 I HA 0.060 4.229 4.170 -0.001 0.000 0.328 138 I C 1.320 177.378 176.117 -0.098 0.000 1.298 138 I CA 0.296 61.515 61.300 -0.136 0.000 1.173 138 I CB 0.358 38.440 38.000 0.137 0.000 1.051 138 I HN -0.150 nan 8.210 nan 0.000 0.409 139 L N 0.104 121.249 121.223 -0.130 0.000 2.717 139 L HA 0.535 4.875 4.340 -0.001 0.000 0.239 139 L C 0.732 177.579 176.870 -0.038 0.000 1.086 139 L CA 0.972 55.742 54.840 -0.118 0.000 0.897 139 L CB 0.414 42.304 42.059 -0.282 0.000 1.214 139 L HN 0.274 nan 8.230 nan 0.000 0.508 140 G N -0.001 108.771 108.800 -0.047 0.000 2.548 140 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.208 140 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.208 140 G C -0.941 173.996 174.900 0.061 0.000 1.308 140 G CA -0.127 44.946 45.100 -0.045 0.000 0.924 140 G HN 0.349 nan 8.290 nan 0.000 0.540 141 Q N 0.429 120.192 119.800 -0.062 0.000 2.340 141 Q HA 0.587 4.927 4.340 -0.001 0.000 0.249 141 Q C 1.021 176.746 176.000 -0.459 0.000 0.957 141 Q CA 0.535 56.232 55.803 -0.176 0.000 0.882 141 Q CB 0.904 29.534 28.738 -0.179 0.000 1.235 141 Q HN 1.469 nan 8.270 nan 0.000 0.439 142 S N 3.506 118.675 115.700 -0.884 0.000 2.585 142 S HA 0.531 5.000 4.470 -0.001 0.000 0.273 142 S C -2.299 171.807 174.600 -0.822 0.000 1.339 142 S CA -1.176 56.105 58.200 -1.530 0.000 1.028 142 S CB 0.522 62.879 63.200 -1.405 0.000 0.906 142 S HN 0.513 nan 8.310 nan 0.000 0.528 143 P HA 0.255 nan 4.420 nan 0.000 0.272 143 P C 0.708 177.625 177.300 -0.639 0.000 1.223 143 P CA -0.337 62.304 63.100 -0.764 0.000 0.784 143 P CB 0.504 31.413 31.700 -1.318 0.000 0.923 144 E N 2.643 122.617 120.200 -0.376 0.000 2.058 144 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 144 E C 1.443 177.975 176.600 -0.113 0.000 0.997 144 E CA 1.763 58.058 56.400 -0.175 0.000 0.801 144 E CB -0.602 29.076 29.700 -0.036 0.000 0.746 144 E HN 0.611 nan 8.360 nan 0.000 0.450 145 W N -0.326 120.975 121.300 0.002 0.000 2.392 145 W HA -0.180 4.480 4.660 -0.000 0.000 0.279 145 W C 1.676 178.161 176.519 -0.057 0.000 1.225 145 W CA 0.583 57.928 57.345 0.000 0.000 1.233 145 W CB -1.311 28.162 29.460 0.021 0.000 1.122 145 W HN 0.145 nan 8.180 nan 0.000 0.561 146 Y N 2.839 122.723 120.300 -0.692 0.000 2.333 146 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 146 Y C 2.482 178.313 175.900 -0.114 0.000 1.144 146 Y CA 2.277 60.009 58.100 -0.613 0.000 1.228 146 Y CB -0.324 37.609 38.460 -0.878 0.000 0.985 146 Y HN -0.159 nan 8.280 nan 0.000 0.542 147 R N 0.131 120.618 120.500 -0.021 0.000 2.297 147 R HA 0.080 4.420 4.340 -0.001 0.000 0.197 147 R C 0.900 177.232 176.300 0.053 0.000 0.943 147 R CA 0.535 56.646 56.100 0.018 0.000 1.038 147 R CB -0.174 30.123 30.300 -0.006 0.000 0.957 147 R HN 0.230 nan 8.270 nan 0.000 0.484 148 S N 1.134 116.898 115.700 0.105 0.000 2.562 148 S HA 0.127 4.596 4.470 -0.001 0.000 0.281 148 S C -1.894 172.795 174.600 0.147 0.000 1.333 148 S CA -1.231 57.051 58.200 0.137 0.000 1.052 148 S CB 1.314 64.628 63.200 0.189 0.000 0.884 148 S HN -0.185 nan 8.310 nan 0.000 0.506 149 P HA -0.129 nan 4.420 nan 0.000 0.218 149 P C 1.567 178.939 177.300 0.119 0.000 1.148 149 P CA 0.884 64.041 63.100 0.095 0.000 0.822 149 P CB -0.023 31.721 31.700 0.074 0.000 0.784 150 N N -1.091 117.694 118.700 0.142 0.000 2.084 150 N HA -0.218 4.521 4.740 -0.001 0.000 0.190 150 N C 1.801 177.438 175.510 0.211 0.000 1.030 150 N CA 1.393 54.535 53.050 0.155 0.000 0.849 150 N CB -0.699 37.873 38.487 0.142 0.000 1.012 150 N HN 0.075 nan 8.380 nan 0.000 0.423 151 Y N 1.733 122.117 120.300 0.140 0.000 2.200 151 Y HA -0.023 4.526 4.550 -0.001 0.000 0.290 151 Y C 2.449 178.414 175.900 0.109 0.000 1.137 151 Y CA 1.524 59.731 58.100 0.178 0.000 1.163 151 Y CB -0.204 38.417 38.460 0.268 0.000 0.988 151 Y HN 0.027 nan 8.280 nan 0.000 0.518 152 R N -0.378 120.188 120.500 0.110 0.000 2.148 152 R HA -0.090 4.249 4.340 -0.001 0.000 0.227 152 R C 2.296 178.587 176.300 -0.016 0.000 1.103 152 R CA 1.385 57.480 56.100 -0.009 0.000 0.983 152 R CB -0.146 30.177 30.300 0.038 0.000 0.874 152 R HN 0.340 nan 8.270 nan 0.000 0.451 153 R N -0.065 120.462 120.500 0.045 0.000 2.080 153 R HA 0.049 4.389 4.340 -0.001 0.000 0.222 153 R C 2.216 178.581 176.300 0.109 0.000 1.107 153 R CA 0.981 57.127 56.100 0.075 0.000 0.980 153 R CB 0.072 30.446 30.300 0.123 0.000 0.879 153 R HN 0.117 nan 8.270 nan 0.000 0.439 154 R N 0.203 120.796 120.500 0.154 0.000 2.066 154 R HA -0.003 4.336 4.340 -0.001 0.000 0.224 154 R C 2.210 178.593 176.300 0.139 0.000 1.122 154 R CA 0.575 56.853 56.100 0.297 0.000 0.974 154 R CB -0.493 29.985 30.300 0.297 0.000 0.871 154 R HN 0.038 nan 8.270 nan 0.000 0.435 155 L N 1.576 122.752 121.223 -0.078 0.000 2.021 155 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 155 L C 2.217 179.019 176.870 -0.114 0.000 1.074 155 L CA 1.727 56.478 54.840 -0.149 0.000 0.760 155 L CB -0.377 41.400 42.059 -0.470 0.000 0.889 155 L HN 0.139 nan 8.230 nan 0.000 0.433 156 V N -2.703 117.123 119.914 -0.147 0.000 2.759 156 V HA -0.177 3.942 4.120 -0.001 0.000 0.256 156 V C 2.518 178.481 176.094 -0.219 0.000 1.080 156 V CA 1.980 64.191 62.300 -0.150 0.000 1.101 156 V CB -0.980 30.763 31.823 -0.134 0.000 0.698 156 V HN 0.590 nan 8.190 nan 0.000 0.477 157 R N -1.518 118.783 120.500 -0.332 0.000 2.195 157 R HA 0.138 4.478 4.340 -0.001 0.000 0.197 157 R C 0.783 176.632 176.300 -0.751 0.000 0.990 157 R CA 0.317 56.004 56.100 -0.688 0.000 1.048 157 R CB 0.392 29.955 30.300 -1.228 0.000 0.997 157 R HN 0.610 nan 8.270 nan 0.000 0.502 158 W N 1.772 123.059 121.300 -0.022 0.000 1.505 158 W HA 0.313 4.972 4.660 -0.002 0.000 0.300 158 W C -2.189 174.328 176.519 -0.003 0.000 0.826 158 W CA -1.717 55.622 57.345 -0.010 0.000 2.485 158 W CB 1.187 30.645 29.460 -0.004 0.000 2.163 158 W HN 0.049 nan 8.180 nan 0.000 0.518 159 P HA -0.227 nan 4.420 nan 0.000 0.215 159 P C 1.594 178.962 177.300 0.113 0.000 1.153 159 P CA 1.754 64.904 63.100 0.083 0.000 0.853 159 P CB 0.363 32.075 31.700 0.019 0.000 0.788 160 R N -0.183 120.380 120.500 0.105 0.000 2.081 160 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 160 R C 2.478 178.845 176.300 0.112 0.000 1.131 160 R CA 1.415 57.571 56.100 0.095 0.000 0.960 160 R CB -0.894 29.453 30.300 0.077 0.000 0.856 160 R HN 0.276 nan 8.270 nan 0.000 0.436 161 Q N 0.209 120.095 119.800 0.143 0.000 2.046 161 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 161 Q C 2.289 178.357 176.000 0.112 0.000 0.975 161 Q CA 1.115 56.984 55.803 0.109 0.000 0.836 161 Q CB -0.425 28.373 28.738 0.100 0.000 0.896 161 Q HN 0.067 nan 8.270 nan 0.000 0.428 162 V N 0.502 120.517 119.914 0.168 0.000 2.295 162 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 162 V C 2.096 178.378 176.094 0.313 0.000 1.049 162 V CA 1.518 63.949 62.300 0.218 0.000 1.024 162 V CB -0.565 31.421 31.823 0.271 0.000 0.648 162 V HN 0.339 nan 8.190 nan 0.000 0.447 163 L N 0.030 121.410 121.223 0.262 0.000 2.131 163 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 163 L C 2.685 179.681 176.870 0.210 0.000 1.092 163 L CA 1.441 56.434 54.840 0.257 0.000 0.759 163 L CB -0.759 41.386 42.059 0.144 0.000 0.903 163 L HN 0.379 nan 8.230 nan 0.000 0.435 164 A N -0.073 122.828 122.820 0.134 0.000 1.930 164 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 164 A C 2.134 179.750 177.584 0.053 0.000 1.175 164 A CA 1.446 53.532 52.037 0.081 0.000 0.627 164 A CB -0.347 18.683 19.000 0.051 0.000 0.815 164 A HN 0.435 nan 8.150 nan 0.000 0.443 165 E N -1.374 118.842 120.200 0.028 0.000 2.150 165 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 165 E C 1.141 177.649 176.600 -0.153 0.000 0.985 165 E CA 0.954 57.300 56.400 -0.091 0.000 0.814 165 E CB -0.201 29.399 29.700 -0.166 0.000 0.752 165 E HN 0.703 nan 8.360 nan 0.000 0.466 166 F N -0.407 119.514 119.950 -0.049 0.000 2.780 166 F HA 0.156 4.683 4.527 -0.001 0.000 0.299 166 F C 1.576 177.351 175.800 -0.042 0.000 1.146 166 F CA 0.841 58.794 58.000 -0.079 0.000 1.428 166 F CB 0.725 39.676 39.000 -0.082 0.000 1.115 166 F HN 0.068 nan 8.300 nan 0.000 0.583 167 G N 0.812 109.688 108.800 0.127 0.000 2.131 167 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 167 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 167 G C -0.424 174.528 174.900 0.086 0.000 0.990 167 G CA -0.008 45.141 45.100 0.081 0.000 0.671 167 G HN 0.225 nan 8.290 nan 0.000 0.521 168 L N 0.396 121.683 121.223 0.107 0.000 2.333 168 L HA 0.867 5.207 4.340 -0.001 0.000 0.280 168 L C -0.371 176.540 176.870 0.067 0.000 1.004 168 L CA -0.947 53.942 54.840 0.081 0.000 0.820 168 L CB 1.861 43.971 42.059 0.084 0.000 1.247 168 L HN 0.282 nan 8.230 nan 0.000 0.416 169 Q N 4.162 123.990 119.800 0.047 0.000 2.305 169 Q HA 0.595 4.934 4.340 -0.001 0.000 0.271 169 Q C -2.005 174.010 176.000 0.025 0.000 1.046 169 Q CA -0.754 55.071 55.803 0.037 0.000 0.798 169 Q CB 1.933 30.689 28.738 0.030 0.000 1.286 169 Q HN 0.574 nan 8.270 nan 0.000 0.435 170 L N 3.447 124.682 121.223 0.020 0.000 2.319 170 L HA 0.649 4.989 4.340 -0.001 0.000 0.267 170 L C -2.152 174.721 176.870 0.004 0.000 1.011 170 L CA -2.080 52.765 54.840 0.009 0.000 0.818 170 L CB 1.064 43.125 42.059 0.002 0.000 1.316 170 L HN 0.657 nan 8.230 nan 0.000 0.432 171 P HA 0.053 nan 4.420 nan 0.000 0.266 171 P C 0.815 178.112 177.300 -0.005 0.000 1.195 171 P CA 0.013 63.111 63.100 -0.004 0.000 0.768 171 P CB 0.607 32.302 31.700 -0.008 0.000 0.838 172 S N 1.965 117.664 115.700 -0.002 0.000 2.400 172 S HA -0.231 4.239 4.470 -0.001 0.000 0.232 172 S C 1.447 176.042 174.600 -0.008 0.000 1.025 172 S CA 1.301 59.499 58.200 -0.002 0.000 0.993 172 S CB -0.729 62.472 63.200 0.001 0.000 0.808 172 S HN 0.654 nan 8.310 nan 0.000 0.478 173 E N 1.526 121.720 120.200 -0.010 0.000 2.208 173 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 173 E C 0.603 177.191 176.600 -0.021 0.000 0.988 173 E CA 0.344 56.736 56.400 -0.014 0.000 0.828 173 E CB -0.849 28.843 29.700 -0.013 0.000 0.763 173 E HN 0.420 nan 8.360 nan 0.000 0.478 174 V N 2.626 122.527 119.914 -0.022 0.000 2.673 174 V HA -0.094 4.025 4.120 -0.001 0.000 0.303 174 V C 0.610 176.679 176.094 -0.042 0.000 1.046 174 V CA 0.254 62.534 62.300 -0.032 0.000 1.126 174 V CB 0.842 32.647 31.823 -0.030 0.000 0.934 174 V HN 0.304 nan 8.190 nan 0.000 0.487 175 Q N 4.744 124.509 119.800 -0.060 0.000 2.323 175 Q HA 0.233 4.573 4.340 -0.001 0.000 0.257 175 Q C -0.766 175.171 176.000 -0.105 0.000 1.022 175 Q CA -0.561 55.198 55.803 -0.074 0.000 0.919 175 Q CB 0.540 29.229 28.738 -0.081 0.000 1.220 175 Q HN 0.571 nan 8.270 nan 0.000 0.427 176 I N 4.738 125.260 120.570 -0.080 0.000 2.371 176 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 176 I C 0.228 176.284 176.117 -0.101 0.000 1.028 176 I CA 0.094 61.342 61.300 -0.086 0.000 1.345 176 I CB 1.096 39.072 38.000 -0.040 0.000 1.407 176 I HN 0.672 nan 8.210 nan 0.000 0.501 177 R N 5.895 126.309 120.500 -0.144 0.000 2.393 177 R HA 0.585 4.925 4.340 -0.001 0.000 0.315 177 R C -1.650 174.627 176.300 -0.038 0.000 0.952 177 R CA -0.489 55.549 56.100 -0.103 0.000 0.842 177 R CB 1.571 31.787 30.300 -0.139 0.000 1.163 177 R HN 0.395 nan 8.270 nan 0.000 0.450 178 V N 3.775 123.667 119.914 -0.037 0.000 2.407 178 V HA 0.537 4.656 4.120 -0.001 0.000 0.278 178 V C 0.058 176.120 176.094 -0.055 0.000 1.037 178 V CA -0.636 61.645 62.300 -0.032 0.000 0.900 178 V CB 1.330 33.125 31.823 -0.048 0.000 0.983 178 V HN 0.909 nan 8.190 nan 0.000 0.459 179 A N 3.435 126.202 122.820 -0.089 0.000 2.271 179 A HA 0.602 4.922 4.320 -0.001 0.000 0.317 179 A C -0.481 177.071 177.584 -0.053 0.000 1.245 179 A CA -0.429 51.481 52.037 -0.210 0.000 0.857 179 A CB 0.612 19.218 19.000 -0.657 0.000 1.175 179 A HN 0.750 nan 8.150 nan 0.000 0.512 180 D N 2.740 123.155 120.400 0.025 0.000 2.427 180 D HA 0.298 4.938 4.640 -0.001 0.000 0.226 180 D C -0.161 176.266 176.300 0.212 0.000 1.076 180 D CA -0.134 53.926 54.000 0.099 0.000 0.849 180 D CB 0.838 41.664 40.800 0.043 0.000 1.052 180 D HN 0.330 nan 8.370 nan 0.000 0.515 181 S N 3.650 119.537 115.700 0.311 0.000 3.065 181 S HA 0.063 4.533 4.470 -0.001 0.000 0.311 181 S C 1.092 175.802 174.600 0.184 0.000 1.204 181 S CA -0.864 57.524 58.200 0.313 0.000 1.040 181 S CB -0.219 63.173 63.200 0.320 0.000 1.436 181 S HN 0.521 nan 8.310 nan 0.000 0.532 182 N N 1.800 120.580 118.700 0.134 0.000 2.280 182 N HA 0.006 4.745 4.740 -0.001 0.000 0.192 182 N C 0.404 175.952 175.510 0.064 0.000 1.109 182 N CA -0.008 53.097 53.050 0.092 0.000 0.855 182 N CB 0.150 38.677 38.487 0.067 0.000 0.974 182 N HN 0.440 nan 8.380 nan 0.000 0.482 183 Q N 0.745 120.572 119.800 0.045 0.000 3.106 183 Q HA 0.351 4.691 4.340 -0.001 0.000 0.219 183 Q C 0.503 176.476 176.000 -0.045 0.000 1.139 183 Q CA -0.379 55.416 55.803 -0.014 0.000 0.458 183 Q CB 0.196 28.909 28.738 -0.042 0.000 5.120 183 Q HN 0.048 nan 8.270 nan 0.000 0.295 184 K N 0.462 120.771 120.400 -0.152 0.000 2.393 184 K HA 0.219 4.538 4.320 -0.001 0.000 0.193 184 K C -0.006 176.554 176.600 -0.067 0.000 1.026 184 K CA 0.191 56.350 56.287 -0.212 0.000 1.064 184 K CB 0.468 32.667 32.500 -0.500 0.000 0.833 184 K HN 0.261 nan 8.250 nan 0.000 0.521 185 T N 1.989 116.457 114.554 -0.143 0.000 2.869 185 T HA 0.241 4.590 4.350 -0.001 0.000 0.295 185 T C -0.015 174.445 174.700 -0.399 0.000 0.987 185 T CA -0.340 61.576 62.100 -0.307 0.000 1.109 185 T CB 0.816 69.430 68.868 -0.424 0.000 0.932 185 T HN -0.022 nan 8.240 nan 0.000 0.518 186 R N 2.015 122.244 120.500 -0.451 0.000 2.740 186 R HA 0.504 4.844 4.340 -0.001 0.000 0.282 186 R C -1.346 174.666 176.300 -0.480 0.000 0.969 186 R CA -0.646 55.268 56.100 -0.310 0.000 0.918 186 R CB 1.544 31.855 30.300 0.018 0.000 1.175 186 R HN 0.616 nan 8.270 nan 0.000 0.464 187 Y N 2.030 122.310 120.300 -0.033 0.000 2.562 187 Y HA 0.582 5.132 4.550 -0.001 0.000 0.343 187 Y C 0.618 176.461 175.900 -0.095 0.000 1.025 187 Y CA -1.213 56.841 58.100 -0.078 0.000 1.082 187 Y CB 1.821 40.248 38.460 -0.055 0.000 1.264 187 Y HN 0.347 nan 8.280 nan 0.000 0.478 188 I N -0.523 120.092 120.570 0.075 0.000 2.769 188 I HA 0.661 4.831 4.170 -0.001 0.000 0.298 188 I C -1.574 174.534 176.117 -0.015 0.000 1.128 188 I CA -1.207 60.089 61.300 -0.007 0.000 1.031 188 I CB 1.260 39.237 38.000 -0.038 0.000 1.235 188 I HN 0.366 nan 8.210 nan 0.000 0.423 189 V N 5.685 125.591 119.914 -0.013 0.000 2.439 189 V HA 0.383 4.502 4.120 -0.001 0.000 0.282 189 V C 0.399 176.489 176.094 -0.007 0.000 1.039 189 V CA -0.531 61.764 62.300 -0.008 0.000 0.913 189 V CB 1.582 33.438 31.823 0.055 0.000 0.983 189 V HN 0.831 nan 8.190 nan 0.000 0.460 190 M N 7.939 127.539 119.600 -0.001 0.000 2.152 190 M HA 0.409 4.889 4.480 -0.001 0.000 0.354 190 M C -2.609 173.772 176.300 0.135 0.000 1.173 190 M CA -1.749 53.554 55.300 0.005 0.000 1.110 190 M CB 1.323 33.911 32.600 -0.020 0.000 1.366 190 M HN 0.378 nan 8.290 nan 0.000 0.415 191 P HA 0.086 nan 4.420 nan 0.000 0.272 191 P C -0.726 176.836 177.300 0.436 0.000 1.240 191 P CA -0.473 62.795 63.100 0.280 0.000 0.791 191 P CB 0.576 32.447 31.700 0.286 0.000 0.978 192 V N 1.838 121.904 119.914 0.252 0.000 2.811 192 V HA 0.076 4.195 4.120 -0.001 0.000 0.302 192 V C 1.163 177.214 176.094 -0.072 0.000 1.063 192 V CA -0.146 62.227 62.300 0.121 0.000 1.088 192 V CB 0.122 31.952 31.823 0.012 0.000 0.982 192 V HN 0.464 nan 8.190 nan 0.000 0.485 193 R N 6.538 126.694 120.500 -0.574 0.000 2.421 193 R HA 0.185 4.524 4.340 -0.001 0.000 0.305 193 R C -2.162 173.743 176.300 -0.658 0.000 1.039 193 R CA -1.046 54.264 56.100 -1.317 0.000 1.003 193 R CB 0.539 29.918 30.300 -1.536 0.000 0.959 193 R HN 0.559 nan 8.270 nan 0.000 0.427 194 P HA 0.058 nan 4.420 nan 0.000 0.274 194 P C -0.872 176.209 177.300 -0.365 0.000 1.231 194 P CA -0.220 62.678 63.100 -0.337 0.000 0.790 194 P CB 0.804 32.364 31.700 -0.234 0.000 0.951 195 E N 0.292 120.338 120.200 -0.256 0.000 2.422 195 E HA 0.196 4.545 4.350 -0.001 0.000 0.260 195 E C 1.102 177.535 176.600 -0.278 0.000 1.108 195 E CA 0.745 57.005 56.400 -0.232 0.000 0.943 195 E CB -0.125 29.485 29.700 -0.149 0.000 0.961 195 E HN 0.851 nan 8.360 nan 0.000 0.443 196 G N 1.405 110.049 108.800 -0.261 0.000 2.160 196 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 196 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 196 G C 0.536 175.105 174.900 -0.553 0.000 1.022 196 G CA 0.721 45.663 45.100 -0.264 0.000 0.741 196 G HN 0.570 nan 8.290 nan 0.000 0.508 197 T N -2.510 111.599 114.554 -0.742 0.000 3.288 197 T HA 0.365 4.715 4.350 -0.001 0.000 0.293 197 T C 0.011 174.326 174.700 -0.642 0.000 1.008 197 T CA 0.038 61.288 62.100 -1.417 0.000 0.929 197 T CB 0.655 68.761 68.868 -1.269 0.000 1.152 197 T HN 0.223 nan 8.240 nan 0.000 0.517 198 D N 2.089 122.323 120.400 -0.277 0.000 2.450 198 D HA 0.340 4.979 4.640 -0.001 0.000 0.247 198 D C 1.519 177.897 176.300 0.130 0.000 1.162 198 D CA 1.682 55.649 54.000 -0.055 0.000 0.879 198 D CB 0.907 41.690 40.800 -0.030 0.000 1.163 198 D HN 0.570 nan 8.370 nan 0.000 0.472 199 G N 2.358 111.238 108.800 0.133 0.000 2.212 199 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.266 199 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.266 199 G C 0.095 175.167 174.900 0.287 0.000 0.978 199 G CA -0.120 45.089 45.100 0.182 0.000 0.632 199 G HN 0.450 nan 8.290 nan 0.000 0.537 200 W N 2.177 123.491 121.300 0.024 0.000 2.209 200 W HA 0.464 5.124 4.660 -0.000 0.000 0.344 200 W C 1.519 178.070 176.519 0.053 0.000 1.285 200 W CA 0.568 57.937 57.345 0.040 0.000 1.267 200 W CB 0.044 29.536 29.460 0.052 0.000 1.167 200 W HN 0.463 nan 8.180 nan 0.000 0.574 201 T N -1.512 113.160 114.554 0.197 0.000 2.824 201 T HA 0.154 4.503 4.350 -0.001 0.000 0.277 201 T C 1.043 175.844 174.700 0.169 0.000 0.975 201 T CA -0.349 61.829 62.100 0.130 0.000 0.966 201 T CB 1.195 70.088 68.868 0.042 0.000 1.054 201 T HN 0.607 nan 8.240 nan 0.000 0.533 202 E N 0.157 120.430 120.200 0.120 0.000 2.058 202 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 202 E C 1.459 178.122 176.600 0.105 0.000 0.997 202 E CA 1.633 58.105 56.400 0.119 0.000 0.801 202 E CB -0.168 29.569 29.700 0.062 0.000 0.746 202 E HN 0.668 nan 8.360 nan 0.000 0.450 203 D N 0.223 120.658 120.400 0.057 0.000 2.144 203 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 203 D C 2.030 178.355 176.300 0.041 0.000 0.984 203 D CA 1.037 55.056 54.000 0.031 0.000 0.834 203 D CB -0.132 40.665 40.800 -0.005 0.000 0.955 203 D HN 0.386 nan 8.370 nan 0.000 0.465 204 Q N 0.096 119.915 119.800 0.033 0.000 2.079 204 Q HA -0.041 4.299 4.340 -0.001 0.000 0.200 204 Q C 2.579 178.761 176.000 0.303 0.000 0.974 204 Q CA 0.645 56.428 55.803 -0.034 0.000 0.840 204 Q CB 0.005 28.544 28.738 -0.332 0.000 0.898 204 Q HN 0.291 nan 8.270 nan 0.000 0.430 205 L N 0.140 121.644 121.223 0.468 0.000 2.027 205 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 205 L C 2.526 179.622 176.870 0.376 0.000 1.074 205 L CA 0.993 56.194 54.840 0.601 0.000 0.745 205 L CB -0.604 41.825 42.059 0.616 0.000 0.898 205 L HN 0.208 nan 8.230 nan 0.000 0.433 206 A N -0.312 122.620 122.820 0.187 0.000 1.978 206 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 206 A C 2.235 179.871 177.584 0.087 0.000 1.170 206 A CA 1.860 53.934 52.037 0.061 0.000 0.636 206 A CB -0.565 18.448 19.000 0.021 0.000 0.810 206 A HN 0.509 nan 8.150 nan 0.000 0.448 207 E N 0.244 120.519 120.200 0.125 0.000 2.160 207 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 207 E C 1.655 178.342 176.600 0.145 0.000 0.991 207 E CA 1.476 57.940 56.400 0.107 0.000 0.810 207 E CB -0.262 29.485 29.700 0.077 0.000 0.742 207 E HN 0.837 nan 8.360 nan 0.000 0.466 208 I N -1.938 118.771 120.570 0.232 0.000 3.883 208 I HA 0.147 4.317 4.170 -0.001 0.000 0.326 208 I C -0.062 176.169 176.117 0.190 0.000 1.283 208 I CA -0.271 61.168 61.300 0.232 0.000 1.161 208 I CB 0.821 39.010 38.000 0.316 0.000 1.012 208 I HN -0.218 nan 8.210 nan 0.000 0.421 209 V N 3.685 123.681 119.914 0.136 0.000 2.258 209 V HA 0.165 4.284 4.120 -0.001 0.000 0.258 209 V C 0.943 177.066 176.094 0.048 0.000 1.121 209 V CA -0.114 62.227 62.300 0.069 0.000 0.942 209 V CB -0.111 31.674 31.823 -0.063 0.000 1.170 209 V HN 0.537 nan 8.190 nan 0.000 0.487 210 T N 1.133 115.730 114.554 0.071 0.000 2.788 210 T HA 0.236 4.586 4.350 -0.001 0.000 0.280 210 T C 1.327 176.060 174.700 0.056 0.000 0.984 210 T CA -0.349 61.789 62.100 0.063 0.000 0.972 210 T CB 1.237 70.154 68.868 0.081 0.000 1.039 210 T HN 0.479 nan 8.240 nan 0.000 0.530 211 R N 0.372 120.908 120.500 0.060 0.000 2.094 211 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 211 R C 1.546 177.905 176.300 0.098 0.000 1.137 211 R CA 2.382 58.522 56.100 0.067 0.000 0.943 211 R CB -0.812 29.538 30.300 0.082 0.000 0.850 211 R HN 0.745 nan 8.270 nan 0.000 0.433 212 D N 0.160 120.641 120.400 0.134 0.000 2.158 212 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 212 D C 1.971 178.328 176.300 0.095 0.000 0.995 212 D CA 1.395 55.485 54.000 0.150 0.000 0.846 212 D CB -0.549 40.333 40.800 0.137 0.000 0.941 212 D HN 0.347 nan 8.370 nan 0.000 0.456 213 C N 0.155 119.504 119.300 0.081 0.000 2.425 213 C HA -0.043 4.417 4.460 -0.001 0.000 0.277 213 C C 2.755 177.782 174.990 0.061 0.000 1.280 213 C CA 0.159 59.222 59.018 0.076 0.000 1.744 213 C CB -1.058 26.733 27.740 0.087 0.000 1.989 213 C HN 0.349 nan 8.230 nan 0.000 0.491 214 L N 0.022 121.268 121.223 0.039 0.000 2.465 214 L HA 0.013 4.353 4.340 -0.001 0.000 0.224 214 L C 2.066 178.945 176.870 0.016 0.000 1.145 214 L CA 1.022 55.864 54.840 0.005 0.000 0.834 214 L CB -0.315 41.722 42.059 -0.036 0.000 0.944 214 L HN 0.387 nan 8.230 nan 0.000 0.451 215 I N -1.228 119.382 120.570 0.067 0.000 3.265 215 I HA 0.099 4.268 4.170 -0.001 0.000 0.282 215 I C 1.675 177.885 176.117 0.155 0.000 1.207 215 I CA 0.850 62.228 61.300 0.130 0.000 1.449 215 I CB 0.152 38.286 38.000 0.223 0.000 1.121 215 I HN 0.352 nan 8.210 nan 0.000 0.442 216 G N 0.881 109.746 108.800 0.108 0.000 2.184 216 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.206 216 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.206 216 G C 0.921 175.842 174.900 0.035 0.000 0.995 216 G CA 0.262 45.417 45.100 0.091 0.000 0.651 216 G HN 0.265 nan 8.290 nan 0.000 0.511 217 V N -2.094 117.791 119.914 -0.048 0.000 3.573 217 V HA 0.736 4.855 4.120 -0.001 0.000 0.270 217 V C 0.852 176.855 176.094 -0.153 0.000 1.221 217 V CA 1.214 63.345 62.300 -0.282 0.000 1.163 217 V CB -0.311 30.912 31.823 -1.001 0.000 0.847 217 V HN 1.999 nan 8.190 nan 0.000 0.468 218 A N 0.003 122.808 122.820 -0.026 0.000 2.609 218 A HA 0.836 5.155 4.320 -0.001 0.000 0.291 218 A C -0.773 176.847 177.584 0.060 0.000 1.096 218 A CA -0.039 52.017 52.037 0.032 0.000 0.684 218 A CB 1.949 20.978 19.000 0.049 0.000 1.282 218 A HN 1.193 nan 8.150 nan 0.000 0.412 219 V N -1.079 118.877 119.914 0.070 0.000 2.715 219 V HA 0.847 4.967 4.120 -0.001 0.000 0.310 219 V C -2.666 173.488 176.094 0.100 0.000 1.054 219 V CA -2.354 59.998 62.300 0.087 0.000 0.928 219 V CB 1.471 33.334 31.823 0.068 0.000 1.007 219 V HN 0.790 nan 8.190 nan 0.000 0.437 220 P HA 0.355 nan 4.420 nan 0.000 0.271 220 P C -1.083 176.276 177.300 0.098 0.000 1.216 220 P CA -0.109 63.087 63.100 0.160 0.000 0.776 220 P CB 0.662 32.538 31.700 0.293 0.000 0.881 221 K N 3.308 123.766 120.400 0.096 0.000 2.513 221 K HA 0.445 4.764 4.320 -0.001 0.000 0.251 221 K C -2.777 173.878 176.600 0.093 0.000 0.939 221 K CA -2.306 54.015 56.287 0.056 0.000 0.793 221 K CB 1.884 34.417 32.500 0.055 0.000 1.241 221 K HN 0.205 nan 8.250 nan 0.000 0.431 222 P HA -0.057 nan 4.420 nan 0.000 0.264 222 P C 0.709 178.137 177.300 0.213 0.000 1.183 222 P CA 1.117 64.332 63.100 0.191 0.000 0.763 222 P CB 0.589 32.330 31.700 0.068 0.000 0.807 223 G N 2.235 111.197 108.800 0.270 0.000 2.268 223 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.240 223 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.240 223 G C -0.008 174.965 174.900 0.122 0.000 1.010 223 G CA -0.325 44.872 45.100 0.162 0.000 0.618 223 G HN 0.466 nan 8.290 nan 0.000 0.516 224 I N 2.455 123.103 120.570 0.130 0.000 2.307 224 I HA 0.502 4.672 4.170 -0.001 0.000 0.289 224 I C 1.218 177.404 176.117 0.115 0.000 1.021 224 I CA 0.469 61.831 61.300 0.104 0.000 1.224 224 I CB 1.761 39.817 38.000 0.094 0.000 1.376 224 I HN 0.243 nan 8.210 nan 0.000 0.470 225 T N 2.079 116.688 114.554 0.092 0.000 3.132 225 T HA 0.435 4.785 4.350 -0.001 0.000 0.274 225 T C 0.105 174.845 174.700 0.067 0.000 1.011 225 T CA -0.305 61.846 62.100 0.085 0.000 0.899 225 T CB 0.011 68.919 68.868 0.068 0.000 1.089 225 T HN 0.280 nan 8.240 nan 0.000 0.543 226 V N 1.005 120.959 119.914 0.068 0.000 3.049 226 V HA 0.488 4.608 4.120 -0.001 0.000 0.309 226 V C -1.307 174.831 176.094 0.074 0.000 1.148 226 V CA -1.249 61.088 62.300 0.062 0.000 0.990 226 V CB 2.171 34.024 31.823 0.050 0.000 1.039 226 V HN 0.320 nan 8.190 nan 0.000 0.430 227 N N 2.725 121.474 118.700 0.081 0.000 2.416 227 N HA 0.267 5.007 4.740 -0.001 0.000 0.246 227 N C 0.197 175.763 175.510 0.093 0.000 1.260 227 N CA 0.600 53.712 53.050 0.103 0.000 0.897 227 N CB 0.990 39.558 38.487 0.134 0.000 1.110 227 N HN 1.005 nan 8.380 nan 0.000 0.439 228 A N 1.278 124.157 122.820 0.098 0.000 2.540 228 A HA -0.019 4.301 4.320 -0.001 0.000 0.239 228 A C 0.711 178.337 177.584 0.070 0.000 1.061 228 A CA -0.027 52.057 52.037 0.078 0.000 0.758 228 A CB -0.009 19.039 19.000 0.080 0.000 0.991 228 A HN 0.635 nan 8.150 nan 0.000 0.502 229 K N 1.745 122.175 120.400 0.050 0.000 2.412 229 K HA 0.239 4.559 4.320 -0.001 0.000 0.281 229 K C 0.210 176.827 176.600 0.029 0.000 1.027 229 K CA 0.119 56.431 56.287 0.042 0.000 0.989 229 K CB 0.228 32.746 32.500 0.030 0.000 0.935 229 K HN 0.863 nan 8.250 nan 0.000 0.475 230 R N 2.913 123.434 120.500 0.035 0.000 2.799 230 R HA 0.492 4.831 4.340 -0.001 0.000 0.270 230 R C -2.776 173.539 176.300 0.026 0.000 1.010 230 R CA -2.018 54.090 56.100 0.013 0.000 0.916 230 R CB -0.055 30.244 30.300 -0.002 0.000 1.228 230 R HN 0.350 nan 8.270 nan 0.000 0.469 231 P HA 0.018 nan 4.420 nan 0.000 0.264 231 P C -1.025 176.299 177.300 0.041 0.000 1.179 231 P CA -0.269 62.843 63.100 0.020 0.000 0.763 231 P CB 0.521 32.227 31.700 0.009 0.000 0.806 232 V N 4.388 124.323 119.914 0.035 0.000 2.378 232 V HA 0.209 4.329 4.120 -0.001 0.000 0.288 232 V C -0.113 175.998 176.094 0.028 0.000 1.016 232 V CA -0.787 61.536 62.300 0.038 0.000 0.840 232 V CB 1.454 33.296 31.823 0.031 0.000 0.994 232 V HN 0.382 nan 8.190 nan 0.000 0.431 233 L N 6.211 127.452 121.223 0.029 0.000 2.281 233 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 233 L C 0.286 177.164 176.870 0.013 0.000 1.074 233 L CA 0.198 55.050 54.840 0.021 0.000 0.817 233 L CB 0.505 42.578 42.059 0.022 0.000 1.168 233 L HN 0.537 nan 8.230 nan 0.000 0.434 234 K N 4.060 124.467 120.400 0.012 0.000 2.270 234 K HA 0.575 4.894 4.320 -0.001 0.000 0.276 234 K C -0.210 176.394 176.600 0.006 0.000 1.023 234 K CA -0.310 55.982 56.287 0.009 0.000 0.955 234 K CB 0.965 33.471 32.500 0.010 0.000 0.975 234 K HN 0.824 nan 8.250 nan 0.000 0.471 235 A N 1.769 124.591 122.820 0.003 0.000 2.286 235 A HA 0.078 4.398 4.320 -0.001 0.000 0.286 235 A C 0.861 178.451 177.584 0.011 0.000 1.097 235 A CA -0.415 51.623 52.037 0.001 0.000 0.821 235 A CB 0.576 19.573 19.000 -0.006 0.000 1.076 235 A HN 0.899 nan 8.150 nan 0.000 0.490 236 N N -0.123 118.588 118.700 0.018 0.000 2.106 236 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 236 N C 0.767 176.292 175.510 0.024 0.000 1.029 236 N CA 1.484 54.550 53.050 0.027 0.000 0.848 236 N CB 0.035 38.547 38.487 0.042 0.000 1.007 236 N HN 0.600 nan 8.380 nan 0.000 0.423 237 R N 0.488 121.002 120.500 0.024 0.000 2.585 237 R HA 0.283 4.622 4.340 -0.001 0.000 0.278 237 R C -2.471 173.840 176.300 0.017 0.000 1.663 237 R CA -1.439 54.674 56.100 0.023 0.000 1.592 237 R CB 0.729 31.047 30.300 0.031 0.000 1.200 237 R HN 0.244 nan 8.270 nan 0.000 0.611 238 P HA 0.011 nan 4.420 nan 0.000 0.268 238 P C 0.265 177.571 177.300 0.010 0.000 1.208 238 P CA -0.220 62.884 63.100 0.006 0.000 0.777 238 P CB 1.006 32.708 31.700 0.004 0.000 0.875 239 V N 0.000 119.917 119.914 0.005 0.000 2.409 239 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 239 V CA 0.000 62.308 62.300 0.013 0.000 1.235 239 V CB 0.000 31.826 31.823 0.005 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556