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 1wpp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKILVFGHQN PDSDAIGSSY AFAYLAREAY GLDTEAVALG EPNEETAFVL DATA SEQUENCE DYFGVAAPRV ITSAKAEGAE QVILTDHNEF QQSVADIAEV EVYGVVDHHR DATA SEQUENCE VANFETASPL YMRLEPVGSA SSIVYRMFKE HGVAVPKEIA GLMLSGLISD DATA SEQUENCE TLLLKSPTTH PTDKVIAPEL AELAGVNLEE YGLAMLKAGT NLASKSAEEL DATA SEQUENCE IDIDAKTFEL NGNNVRVAQV NTVDIAEVLE RQAEIEAAIE KAIADNGYSD DATA SEQUENCE FVLMITDIIN SNSEILAIGS NMDKVEAAFN FVLENNHAFL AGAVSRKKQV DATA SEQUENCE VPQLTESFNA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 K N 2.558 122.949 120.400 -0.014 0.000 2.383 3 K HA 0.394 4.716 4.320 0.004 0.000 0.286 3 K C -0.781 175.812 176.600 -0.011 0.000 1.051 3 K CA 0.108 56.386 56.287 -0.016 0.000 0.974 3 K CB 0.098 32.598 32.500 -0.000 0.000 0.968 3 K HN 0.477 nan 8.250 nan 0.000 0.475 4 I N 6.564 127.112 120.570 -0.037 0.000 2.315 4 I HA 0.142 4.314 4.170 0.004 0.000 0.291 4 I C -0.139 175.993 176.117 0.026 0.000 1.006 4 I CA -0.659 60.620 61.300 -0.034 0.000 1.265 4 I CB 0.875 38.788 38.000 -0.145 0.000 1.387 4 I HN 0.420 nan 8.210 nan 0.000 0.475 5 L N 7.070 128.351 121.223 0.096 0.000 2.305 5 L HA 0.428 4.770 4.340 0.004 0.000 0.281 5 L C -0.407 176.563 176.870 0.166 0.000 1.085 5 L CA -0.662 54.296 54.840 0.196 0.000 0.813 5 L CB 1.192 43.453 42.059 0.336 0.000 1.157 5 L HN 0.302 nan 8.230 nan 0.000 0.436 6 V N 4.319 124.342 119.914 0.183 0.000 2.448 6 V HA 0.570 4.692 4.120 0.004 0.000 0.295 6 V C -0.439 175.777 176.094 0.202 0.000 1.025 6 V CA -0.486 61.856 62.300 0.070 0.000 0.859 6 V CB 1.160 33.070 31.823 0.146 0.000 0.988 6 V HN 0.612 nan 8.190 nan 0.000 0.431 7 F N 1.826 121.859 119.950 0.138 0.000 2.686 7 F HA 0.949 5.478 4.527 0.003 0.000 0.311 7 F C 0.332 176.245 175.800 0.187 0.000 1.128 7 F CA -0.802 57.279 58.000 0.134 0.000 0.946 7 F CB 1.139 40.200 39.000 0.102 0.000 1.336 7 F HN 0.633 nan 8.300 nan 0.000 0.457 8 G N -0.878 108.125 108.800 0.339 0.000 2.583 8 G HA2 0.526 4.488 3.960 0.004 0.000 0.280 8 G HA3 0.526 4.488 3.960 0.004 0.000 0.280 8 G C -1.237 173.629 174.900 -0.058 0.000 1.376 8 G CA -0.693 44.505 45.100 0.164 0.000 1.043 8 G HN 1.029 nan 8.290 nan 0.000 0.538 9 H N -1.216 117.724 119.070 -0.216 0.000 2.544 9 H HA 0.476 5.034 4.556 0.004 0.000 0.365 9 H C 0.204 175.432 175.328 -0.167 0.000 1.268 9 H CA -0.792 54.972 56.048 -0.472 0.000 1.400 9 H CB 0.315 29.859 29.762 -0.364 0.000 1.538 9 H HN 0.227 nan 8.280 nan 0.000 0.597 10 Q N 1.096 120.915 119.800 0.032 0.000 2.386 10 Q HA -0.039 4.303 4.340 0.004 0.000 0.282 10 Q C 0.017 176.102 176.000 0.143 0.000 1.050 10 Q CA 0.171 56.003 55.803 0.047 0.000 0.918 10 Q CB 0.092 28.843 28.738 0.021 0.000 1.266 10 Q HN 0.775 nan 8.270 nan 0.000 0.423 11 N N 0.314 119.064 118.700 0.084 0.000 2.671 11 N HA -0.127 4.615 4.740 0.004 0.000 0.261 11 N C -2.472 173.132 175.510 0.156 0.000 1.053 11 N CA 0.340 53.450 53.050 0.100 0.000 0.732 11 N CB -1.158 37.380 38.487 0.085 0.000 0.887 11 N HN 0.395 nan 8.380 nan 0.000 0.546 12 P HA 0.054 nan 4.420 nan 0.000 0.268 12 P C 0.015 177.331 177.300 0.028 0.000 1.205 12 P CA 0.327 63.371 63.100 -0.094 0.000 0.771 12 P CB 0.677 32.321 31.700 -0.094 0.000 0.858 13 D N 0.314 120.747 120.400 0.056 0.000 2.569 13 D HA 0.211 4.853 4.640 0.004 0.000 0.266 13 D C 1.147 177.492 176.300 0.074 0.000 1.164 13 D CA -0.755 53.315 54.000 0.116 0.000 1.071 13 D CB -0.292 40.634 40.800 0.211 0.000 1.183 13 D HN 0.082 nan 8.370 nan 0.000 0.613 14 S N -0.951 114.804 115.700 0.090 0.000 2.382 14 S HA -0.160 4.312 4.470 0.004 0.000 0.228 14 S C 1.245 175.892 174.600 0.078 0.000 1.027 14 S CA 1.384 59.632 58.200 0.081 0.000 0.991 14 S CB -0.426 62.827 63.200 0.088 0.000 0.823 14 S HN 0.646 nan 8.310 nan 0.000 0.469 15 D N 1.531 121.991 120.400 0.100 0.000 2.117 15 D HA -0.020 4.622 4.640 0.004 0.000 0.197 15 D C 1.989 178.354 176.300 0.108 0.000 0.987 15 D CA 1.216 55.280 54.000 0.107 0.000 0.829 15 D CB -0.307 40.578 40.800 0.141 0.000 0.961 15 D HN 0.296 nan 8.370 nan 0.000 0.460 16 A N 0.231 123.088 122.820 0.061 0.000 1.865 16 A HA -0.150 4.172 4.320 0.004 0.000 0.217 16 A C 2.477 180.078 177.584 0.028 0.000 1.191 16 A CA 1.422 53.428 52.037 -0.051 0.000 0.623 16 A CB -0.851 17.860 19.000 -0.482 0.000 0.826 16 A HN 0.370 nan 8.150 nan 0.000 0.444 17 I N -0.665 119.923 120.570 0.031 0.000 2.286 17 I HA -0.140 4.032 4.170 0.004 0.000 0.245 17 I C 2.695 178.888 176.117 0.126 0.000 1.104 17 I CA 0.977 62.326 61.300 0.082 0.000 1.397 17 I CB -0.577 37.456 38.000 0.055 0.000 1.072 17 I HN 0.416 nan 8.210 nan 0.000 0.417 18 G N 0.612 109.468 108.800 0.093 0.000 2.418 18 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 18 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 18 G C 1.814 176.810 174.900 0.161 0.000 1.158 18 G CA 1.114 46.271 45.100 0.095 0.000 0.771 18 G HN 0.499 nan 8.290 nan 0.000 0.545 19 S N 1.186 116.978 115.700 0.154 0.000 2.387 19 S HA -0.130 4.342 4.470 0.004 0.000 0.226 19 S C 2.538 177.287 174.600 0.247 0.000 1.026 19 S CA 1.768 60.083 58.200 0.192 0.000 0.972 19 S CB -0.558 62.737 63.200 0.157 0.000 0.814 19 S HN 0.556 nan 8.310 nan 0.000 0.477 20 S N 0.787 116.621 115.700 0.223 0.000 2.355 20 S HA -0.115 4.357 4.470 0.004 0.000 0.222 20 S C 1.768 176.535 174.600 0.277 0.000 1.031 20 S CA 0.865 59.209 58.200 0.240 0.000 0.993 20 S CB -1.295 62.035 63.200 0.216 0.000 0.859 20 S HN 0.551 nan 8.310 nan 0.000 0.453 21 Y N 2.888 123.281 120.300 0.154 0.000 2.081 21 Y HA -0.172 4.380 4.550 0.004 0.000 0.280 21 Y C 2.796 178.803 175.900 0.178 0.000 1.163 21 Y CA 1.557 59.740 58.100 0.139 0.000 1.135 21 Y CB -1.007 37.506 38.460 0.089 0.000 0.970 21 Y HN 0.344 nan 8.280 nan 0.000 0.498 22 A N -0.565 122.478 122.820 0.372 0.000 1.908 22 A HA -0.250 4.072 4.320 0.004 0.000 0.218 22 A C 2.194 180.023 177.584 0.408 0.000 1.181 22 A CA 1.761 54.020 52.037 0.370 0.000 0.627 22 A CB -1.487 17.708 19.000 0.325 0.000 0.818 22 A HN 0.638 nan 8.150 nan 0.000 0.445 23 F N 0.636 120.714 119.950 0.213 0.000 2.206 23 F HA 0.053 4.582 4.527 0.004 0.000 0.298 23 F C 2.513 178.324 175.800 0.019 0.000 1.090 23 F CA 0.919 58.987 58.000 0.114 0.000 1.323 23 F CB -0.259 38.797 39.000 0.094 0.000 1.028 23 F HN 0.248 nan 8.300 nan 0.000 0.492 24 A N -0.600 122.288 122.820 0.113 0.000 1.940 24 A HA -0.275 4.047 4.320 0.004 0.000 0.219 24 A C 2.057 179.549 177.584 -0.155 0.000 1.176 24 A CA 1.863 53.885 52.037 -0.026 0.000 0.631 24 A CB -1.544 17.450 19.000 -0.010 0.000 0.814 24 A HN 0.628 nan 8.150 nan 0.000 0.446 25 Y N -0.315 119.843 120.300 -0.236 0.000 2.153 25 Y HA -0.094 4.458 4.550 0.004 0.000 0.289 25 Y C 2.050 177.718 175.900 -0.387 0.000 1.127 25 Y CA 1.734 59.697 58.100 -0.229 0.000 1.131 25 Y CB -0.378 38.033 38.460 -0.081 0.000 0.995 25 Y HN 0.236 nan 8.280 nan 0.000 0.505 26 L N 1.035 122.005 121.223 -0.422 0.000 2.013 26 L HA -0.195 4.147 4.340 0.004 0.000 0.212 26 L C 2.455 178.672 176.870 -1.089 0.000 1.073 26 L CA 2.369 56.599 54.840 -1.016 0.000 0.753 26 L CB -1.449 39.808 42.059 -1.336 0.000 0.890 26 L HN 0.312 nan 8.230 nan 0.000 0.432 27 A N -0.589 121.606 122.820 -1.042 0.000 1.940 27 A HA -0.244 4.079 4.320 0.004 0.000 0.219 27 A C 2.415 179.698 177.584 -0.502 0.000 1.176 27 A CA 1.941 53.525 52.037 -0.754 0.000 0.631 27 A CB -0.583 18.147 19.000 -0.450 0.000 0.814 27 A HN 0.551 nan 8.150 nan 0.000 0.446 28 R N -0.721 119.499 120.500 -0.465 0.000 2.081 28 R HA -0.092 4.250 4.340 0.004 0.000 0.235 28 R C 2.009 178.048 176.300 -0.436 0.000 1.131 28 R CA 1.362 57.229 56.100 -0.388 0.000 0.960 28 R CB -0.191 29.884 30.300 -0.374 0.000 0.856 28 R HN 0.508 nan 8.270 nan 0.000 0.436 29 E N 0.076 119.921 120.200 -0.591 0.000 2.076 29 E HA -0.038 4.315 4.350 0.004 0.000 0.190 29 E C 1.749 178.085 176.600 -0.441 0.000 0.979 29 E CA 1.241 57.333 56.400 -0.514 0.000 0.807 29 E CB 0.031 29.377 29.700 -0.590 0.000 0.761 29 E HN 0.309 nan 8.360 nan 0.000 0.454 30 A N -0.342 122.099 122.820 -0.633 0.000 2.063 30 A HA 0.017 4.339 4.320 0.004 0.000 0.211 30 A C 1.038 178.368 177.584 -0.425 0.000 1.177 30 A CA 0.372 52.032 52.037 -0.628 0.000 0.759 30 A CB -0.021 18.326 19.000 -1.088 0.000 0.857 30 A HN 0.129 nan 8.150 nan 0.000 0.468 31 Y N -0.865 119.235 120.300 -0.334 0.000 2.500 31 Y HA 0.390 4.942 4.550 0.003 0.000 0.246 31 Y C 1.681 177.476 175.900 -0.176 0.000 1.146 31 Y CA -0.770 57.178 58.100 -0.253 0.000 1.230 31 Y CB -0.350 37.931 38.460 -0.299 0.000 1.214 31 Y HN 0.352 nan 8.280 nan 0.000 0.526 32 G N 1.259 110.014 108.800 -0.075 0.000 2.258 32 G HA2 -0.301 3.661 3.960 0.004 0.000 0.274 32 G HA3 -0.301 3.661 3.960 0.004 0.000 0.274 32 G C 0.024 174.880 174.900 -0.075 0.000 1.021 32 G CA 0.338 45.392 45.100 -0.077 0.000 0.798 32 G HN 0.298 nan 8.290 nan 0.000 0.507 33 L N -0.392 120.771 121.223 -0.099 0.000 2.379 33 L HA 0.437 4.780 4.340 0.004 0.000 0.269 33 L C 0.362 177.153 176.870 -0.132 0.000 1.084 33 L CA -0.799 53.969 54.840 -0.120 0.000 0.802 33 L CB 1.135 43.101 42.059 -0.154 0.000 1.175 33 L HN 0.080 nan 8.230 nan 0.000 0.448 34 D N 1.603 121.933 120.400 -0.117 0.000 2.563 34 D HA 0.116 4.758 4.640 0.004 0.000 0.222 34 D C -0.281 175.964 176.300 -0.091 0.000 1.145 34 D CA -0.281 53.660 54.000 -0.097 0.000 1.001 34 D CB 0.256 41.014 40.800 -0.070 0.000 1.049 34 D HN 0.507 nan 8.370 nan 0.000 0.515 35 T N 0.105 114.599 114.554 -0.101 0.000 2.907 35 T HA 0.526 4.878 4.350 0.004 0.000 0.284 35 T C 0.007 174.682 174.700 -0.043 0.000 1.004 35 T CA -1.010 61.050 62.100 -0.067 0.000 1.063 35 T CB 2.165 70.992 68.868 -0.067 0.000 0.992 35 T HN 0.279 nan 8.240 nan 0.000 0.483 36 E N 0.512 120.714 120.200 0.003 0.000 2.263 36 E HA 0.532 4.884 4.350 0.004 0.000 0.268 36 E C -1.012 175.630 176.600 0.070 0.000 0.884 36 E CA -1.046 55.365 56.400 0.020 0.000 0.766 36 E CB 1.777 31.495 29.700 0.029 0.000 1.196 36 E HN 0.941 nan 8.360 nan 0.000 0.416 37 A N 3.237 126.093 122.820 0.059 0.000 2.409 37 A HA 0.513 4.835 4.320 0.004 0.000 0.262 37 A C -0.003 177.677 177.584 0.161 0.000 1.113 37 A CA -0.187 51.928 52.037 0.130 0.000 0.790 37 A CB 0.274 19.345 19.000 0.118 0.000 1.046 37 A HN 0.498 nan 8.150 nan 0.000 0.496 38 V N -1.255 118.784 119.914 0.208 0.000 3.160 38 V HA 1.000 5.122 4.120 0.004 0.000 0.310 38 V C -0.041 176.151 176.094 0.163 0.000 1.181 38 V CA -0.402 61.990 62.300 0.154 0.000 1.047 38 V CB 1.264 33.149 31.823 0.104 0.000 1.068 38 V HN 1.785 nan 8.190 nan 0.000 0.441 39 A N 0.512 123.378 122.820 0.078 0.000 2.435 39 A HA 0.878 5.200 4.320 0.004 0.000 0.296 39 A C -0.075 177.483 177.584 -0.044 0.000 1.147 39 A CA -0.804 51.264 52.037 0.052 0.000 0.775 39 A CB 1.754 20.784 19.000 0.050 0.000 1.340 39 A HN 1.070 nan 8.150 nan 0.000 0.427 40 L N 0.509 121.697 121.223 -0.059 0.000 2.667 40 L HA 0.423 4.765 4.340 0.004 0.000 0.232 40 L C 0.891 177.731 176.870 -0.050 0.000 1.138 40 L CA 0.558 55.337 54.840 -0.102 0.000 0.921 40 L CB 0.073 42.061 42.059 -0.119 0.000 1.180 40 L HN 0.869 nan 8.230 nan 0.000 0.487 41 G N -0.767 108.019 108.800 -0.024 0.000 2.559 41 G HA2 0.276 4.238 3.960 0.004 0.000 0.291 41 G HA3 0.276 4.238 3.960 0.004 0.000 0.291 41 G C -1.369 173.535 174.900 0.007 0.000 1.424 41 G CA -0.632 44.465 45.100 -0.006 0.000 0.786 41 G HN -0.093 nan 8.290 nan 0.000 0.485 42 E N 0.274 120.482 120.200 0.013 0.000 2.408 42 E HA 0.267 4.619 4.350 0.004 0.000 0.259 42 E C -2.014 174.602 176.600 0.027 0.000 1.110 42 E CA -1.005 55.408 56.400 0.021 0.000 0.929 42 E CB 0.695 30.407 29.700 0.020 0.000 0.971 42 E HN 0.130 nan 8.360 nan 0.000 0.438 43 P HA -0.009 nan 4.420 nan 0.000 0.271 43 P C -0.683 176.644 177.300 0.045 0.000 1.216 43 P CA -0.325 62.799 63.100 0.041 0.000 0.776 43 P CB 0.415 32.142 31.700 0.045 0.000 0.881 44 N N 0.888 119.618 118.700 0.051 0.000 2.263 44 N HA -0.033 4.709 4.740 0.004 0.000 0.239 44 N C 0.777 176.324 175.510 0.062 0.000 1.317 44 N CA 0.147 53.229 53.050 0.053 0.000 0.909 44 N CB -0.013 38.507 38.487 0.054 0.000 1.171 44 N HN 0.373 nan 8.380 nan 0.000 0.492 45 E N -0.947 119.287 120.200 0.057 0.000 2.106 45 E HA -0.209 4.143 4.350 0.004 0.000 0.192 45 E C 1.389 178.044 176.600 0.093 0.000 0.984 45 E CA 0.991 57.431 56.400 0.067 0.000 0.806 45 E CB -0.069 29.657 29.700 0.044 0.000 0.750 45 E HN 0.778 nan 8.360 nan 0.000 0.458 46 E N 0.070 120.311 120.200 0.068 0.000 2.058 46 E HA -0.190 4.162 4.350 0.004 0.000 0.194 46 E C 1.763 178.457 176.600 0.156 0.000 0.997 46 E CA 1.710 58.158 56.400 0.079 0.000 0.801 46 E CB 0.102 29.824 29.700 0.037 0.000 0.746 46 E HN 0.152 nan 8.360 nan 0.000 0.450 47 T N 0.550 115.178 114.554 0.122 0.000 2.867 47 T HA -0.068 4.284 4.350 0.004 0.000 0.268 47 T C 1.820 176.600 174.700 0.133 0.000 1.057 47 T CA 1.028 63.203 62.100 0.125 0.000 1.136 47 T CB -0.201 68.718 68.868 0.085 0.000 0.874 47 T HN 0.314 nan 8.240 nan 0.000 0.466 48 A N 1.072 123.968 122.820 0.125 0.000 1.933 48 A HA -0.011 4.311 4.320 0.004 0.000 0.218 48 A C 1.977 179.641 177.584 0.133 0.000 1.175 48 A CA 1.187 53.288 52.037 0.106 0.000 0.628 48 A CB -0.948 18.106 19.000 0.091 0.000 0.814 48 A HN 0.498 nan 8.150 nan 0.000 0.444 49 F N 0.807 120.792 119.950 0.059 0.000 2.069 49 F HA -0.190 4.340 4.527 0.004 0.000 0.298 49 F C 2.234 178.123 175.800 0.150 0.000 1.113 49 F CA 2.145 60.193 58.000 0.080 0.000 1.214 49 F CB -0.349 38.678 39.000 0.045 0.000 0.978 49 F HN 0.034 nan 8.300 nan 0.000 0.474 50 V N 1.000 121.098 119.914 0.305 0.000 2.282 50 V HA -0.344 3.778 4.120 0.004 0.000 0.249 50 V C 2.481 178.707 176.094 0.219 0.000 1.057 50 V CA 2.225 64.718 62.300 0.321 0.000 1.032 50 V CB -0.820 31.197 31.823 0.324 0.000 0.645 50 V HN 0.415 nan 8.190 nan 0.000 0.447 51 L N -0.419 120.870 121.223 0.109 0.000 2.056 51 L HA -0.152 4.190 4.340 0.004 0.000 0.207 51 L C 2.347 179.215 176.870 -0.003 0.000 1.078 51 L CA 1.477 56.343 54.840 0.043 0.000 0.749 51 L CB -0.676 41.386 42.059 0.005 0.000 0.901 51 L HN 0.329 nan 8.230 nan 0.000 0.433 52 D N -0.915 119.450 120.400 -0.057 0.000 2.117 52 D HA -0.226 4.416 4.640 0.004 0.000 0.197 52 D C 1.901 178.065 176.300 -0.228 0.000 0.987 52 D CA 1.158 55.079 54.000 -0.131 0.000 0.829 52 D CB -0.231 40.481 40.800 -0.146 0.000 0.961 52 D HN 0.232 nan 8.370 nan 0.000 0.460 53 Y N -0.057 119.959 120.300 -0.473 0.000 2.128 53 Y HA -0.213 4.339 4.550 0.004 0.000 0.284 53 Y C 1.638 177.131 175.900 -0.678 0.000 1.154 53 Y CA 1.565 59.264 58.100 -0.667 0.000 1.149 53 Y CB -0.290 37.649 38.460 -0.867 0.000 0.976 53 Y HN -0.082 nan 8.280 nan 0.000 0.505 54 F N -0.575 119.379 119.950 0.006 0.000 2.765 54 F HA 0.277 4.806 4.527 0.003 0.000 0.302 54 F C 1.671 177.407 175.800 -0.106 0.000 1.111 54 F CA 0.563 58.532 58.000 -0.051 0.000 1.359 54 F CB 0.104 39.075 39.000 -0.048 0.000 1.097 54 F HN 0.108 nan 8.300 nan 0.000 0.577 55 G N 1.083 109.865 108.800 -0.030 0.000 2.182 55 G HA2 -0.220 3.742 3.960 0.004 0.000 0.248 55 G HA3 -0.220 3.742 3.960 0.004 0.000 0.248 55 G C -0.387 174.500 174.900 -0.021 0.000 1.042 55 G CA 0.006 45.080 45.100 -0.043 0.000 0.775 55 G HN 0.157 nan 8.290 nan 0.000 0.501 56 V N 0.417 120.310 119.914 -0.035 0.000 2.459 56 V HA 0.801 4.924 4.120 0.004 0.000 0.295 56 V C 0.824 176.876 176.094 -0.071 0.000 1.029 56 V CA -0.423 61.823 62.300 -0.091 0.000 0.874 56 V CB 1.606 33.267 31.823 -0.269 0.000 0.985 56 V HN 1.133 nan 8.190 nan 0.000 0.438 57 A N 3.896 126.702 122.820 -0.024 0.000 2.407 57 A HA 0.716 5.038 4.320 0.004 0.000 0.248 57 A C 0.757 178.344 177.584 0.004 0.000 1.082 57 A CA 0.202 52.242 52.037 0.006 0.000 0.785 57 A CB 0.348 19.373 19.000 0.042 0.000 1.020 57 A HN 1.464 nan 8.150 nan 0.000 0.489 58 A N 3.393 126.222 122.820 0.016 0.000 2.548 58 A HA 0.470 4.792 4.320 0.004 0.000 0.247 58 A C -1.990 175.639 177.584 0.074 0.000 1.067 58 A CA -0.745 51.312 52.037 0.034 0.000 0.757 58 A CB -0.910 18.109 19.000 0.032 0.000 0.996 58 A HN 0.660 nan 8.150 nan 0.000 0.504 59 P HA 0.094 nan 4.420 nan 0.000 0.264 59 P C -0.007 177.346 177.300 0.089 0.000 1.183 59 P CA 0.122 63.309 63.100 0.144 0.000 0.763 59 P CB 0.402 32.214 31.700 0.186 0.000 0.807 60 R N 1.510 122.056 120.500 0.077 0.000 2.734 60 R HA 0.228 4.570 4.340 0.004 0.000 0.266 60 R C -0.665 175.652 176.300 0.029 0.000 1.044 60 R CA -0.631 55.497 56.100 0.046 0.000 1.128 60 R CB -0.221 30.102 30.300 0.039 0.000 1.010 60 R HN 0.132 nan 8.270 nan 0.000 0.461 61 V N 4.443 124.363 119.914 0.010 0.000 2.498 61 V HA 0.284 4.406 4.120 0.004 0.000 0.279 61 V C 0.643 176.716 176.094 -0.034 0.000 1.048 61 V CA -0.489 61.803 62.300 -0.014 0.000 0.967 61 V CB 0.725 32.541 31.823 -0.012 0.000 0.988 61 V HN 0.752 nan 8.190 nan 0.000 0.473 62 I N 1.939 122.464 120.570 -0.075 0.000 2.910 62 I HA 0.760 4.933 4.170 0.004 0.000 0.310 62 I C 0.732 176.777 176.117 -0.120 0.000 1.043 62 I CA -0.390 60.853 61.300 -0.095 0.000 1.053 62 I CB 2.425 40.351 38.000 -0.123 0.000 1.242 62 I HN 0.608 nan 8.210 nan 0.000 0.452 63 T N -1.618 112.875 114.554 -0.101 0.000 2.958 63 T HA 0.247 4.599 4.350 0.004 0.000 0.256 63 T C 0.521 175.162 174.700 -0.099 0.000 0.983 63 T CA 0.348 62.391 62.100 -0.095 0.000 0.924 63 T CB -0.039 68.795 68.868 -0.056 0.000 1.136 63 T HN 0.757 nan 8.240 nan 0.000 0.506 64 S N -0.004 115.640 115.700 -0.093 0.000 2.668 64 S HA 0.697 5.169 4.470 0.004 0.000 0.277 64 S C 0.975 175.534 174.600 -0.067 0.000 1.170 64 S CA -0.064 58.093 58.200 -0.073 0.000 0.994 64 S CB 1.305 64.480 63.200 -0.041 0.000 1.051 64 S HN 0.431 nan 8.310 nan 0.000 0.484 65 A N 5.095 127.878 122.820 -0.061 0.000 1.969 65 A HA 0.034 4.356 4.320 0.004 0.000 0.218 65 A C 2.069 179.659 177.584 0.009 0.000 1.169 65 A CA 1.030 53.060 52.037 -0.012 0.000 0.635 65 A CB -0.357 18.675 19.000 0.054 0.000 0.810 65 A HN 0.715 nan 8.150 nan 0.000 0.445 66 K N -0.042 120.358 120.400 0.001 0.000 2.062 66 K HA 0.037 4.359 4.320 0.004 0.000 0.205 66 K C 2.254 178.855 176.600 0.001 0.000 1.051 66 K CA 1.248 57.538 56.287 0.006 0.000 0.941 66 K CB -0.869 31.633 32.500 0.003 0.000 0.719 66 K HN 0.425 nan 8.250 nan 0.000 0.440 67 A N 1.921 124.736 122.820 -0.008 0.000 1.940 67 A HA -0.167 4.155 4.320 0.004 0.000 0.219 67 A C 1.686 179.268 177.584 -0.004 0.000 1.176 67 A CA 1.478 53.510 52.037 -0.008 0.000 0.631 67 A CB -0.257 18.734 19.000 -0.015 0.000 0.814 67 A HN 0.228 nan 8.150 nan 0.000 0.446 68 E N -1.036 119.161 120.200 -0.004 0.000 2.516 68 E HA 0.121 4.473 4.350 0.004 0.000 0.199 68 E C 1.271 177.879 176.600 0.013 0.000 1.069 68 E CA 0.692 57.094 56.400 0.004 0.000 0.876 68 E CB -0.539 29.165 29.700 0.005 0.000 0.843 68 E HN 0.867 nan 8.360 nan 0.000 0.530 69 G N 0.958 109.766 108.800 0.013 0.000 2.136 69 G HA2 -0.294 3.668 3.960 0.004 0.000 0.242 69 G HA3 -0.294 3.668 3.960 0.004 0.000 0.242 69 G C 0.442 175.356 174.900 0.023 0.000 0.989 69 G CA 0.253 45.362 45.100 0.015 0.000 0.682 69 G HN 0.531 nan 8.290 nan 0.000 0.522 70 A N -0.440 122.400 122.820 0.033 0.000 2.354 70 A HA 0.735 5.057 4.320 0.004 0.000 0.269 70 A C 1.101 178.712 177.584 0.045 0.000 1.109 70 A CA 0.341 52.406 52.037 0.047 0.000 0.800 70 A CB 0.509 19.557 19.000 0.080 0.000 1.045 70 A HN 0.203 nan 8.150 nan 0.000 0.489 71 E N 0.526 120.752 120.200 0.044 0.000 2.372 71 E HA 0.049 4.401 4.350 0.004 0.000 0.201 71 E C -0.093 176.546 176.600 0.064 0.000 0.938 71 E CA 0.700 57.128 56.400 0.047 0.000 0.944 71 E CB 0.419 30.143 29.700 0.040 0.000 0.937 71 E HN 0.827 nan 8.360 nan 0.000 0.495 72 Q N 0.741 120.583 119.800 0.069 0.000 2.365 72 Q HA 0.526 4.868 4.340 0.004 0.000 0.269 72 Q C -0.421 175.631 176.000 0.086 0.000 1.061 72 Q CA -0.778 55.080 55.803 0.092 0.000 0.816 72 Q CB 3.150 31.951 28.738 0.104 0.000 1.325 72 Q HN -0.060 nan 8.270 nan 0.000 0.446 73 V N -1.041 118.932 119.914 0.098 0.000 3.001 73 V HA 0.743 4.865 4.120 0.004 0.000 0.314 73 V C -0.892 175.185 176.094 -0.028 0.000 1.099 73 V CA -0.900 61.426 62.300 0.044 0.000 0.989 73 V CB 1.923 33.799 31.823 0.088 0.000 1.040 73 V HN 0.753 nan 8.190 nan 0.000 0.434 74 I N 2.986 123.451 120.570 -0.176 0.000 2.466 74 I HA 0.462 4.635 4.170 0.004 0.000 0.289 74 I C -0.827 175.043 176.117 -0.411 0.000 1.026 74 I CA -0.552 60.645 61.300 -0.171 0.000 1.078 74 I CB 2.035 40.015 38.000 -0.033 0.000 1.249 74 I HN 0.478 nan 8.210 nan 0.000 0.429 75 L N 5.707 126.706 121.223 -0.373 0.000 2.295 75 L HA 0.545 4.887 4.340 0.004 0.000 0.285 75 L C 0.199 176.893 176.870 -0.294 0.000 1.035 75 L CA -0.474 54.098 54.840 -0.447 0.000 0.806 75 L CB 1.644 43.370 42.059 -0.555 0.000 1.214 75 L HN 0.606 nan 8.230 nan 0.000 0.426 76 T N -2.312 112.182 114.554 -0.101 0.000 2.885 76 T HA 0.377 4.729 4.350 0.004 0.000 0.285 76 T C 0.177 175.023 174.700 0.243 0.000 1.019 76 T CA -0.462 61.641 62.100 0.006 0.000 1.010 76 T CB 2.032 70.915 68.868 0.024 0.000 1.022 76 T HN 0.715 nan 8.240 nan 0.000 0.466 77 D N 0.443 121.004 120.400 0.267 0.000 3.079 77 D HA -0.203 4.439 4.640 0.004 0.000 0.214 77 D C -0.015 176.643 176.300 0.595 0.000 1.145 77 D CA 2.356 56.644 54.000 0.479 0.000 0.958 77 D CB -1.494 39.579 40.800 0.456 0.000 1.117 77 D HN 1.159 nan 8.370 nan 0.000 0.416 78 H N -2.429 116.770 119.070 0.214 0.000 3.003 78 H HA 0.484 5.043 4.556 0.003 0.000 0.327 78 H C 0.230 175.582 175.328 0.040 0.000 1.353 78 H CA -0.125 55.987 56.048 0.106 0.000 1.142 78 H CB 0.185 30.032 29.762 0.141 0.000 1.864 78 H HN 0.075 nan 8.280 nan 0.000 0.529 79 N N -0.578 118.075 118.700 -0.079 0.000 2.149 79 N HA 0.035 4.777 4.740 0.004 0.000 0.229 79 N C -0.872 174.771 175.510 0.222 0.000 1.284 79 N CA -0.382 52.563 53.050 -0.175 0.000 0.864 79 N CB 0.744 38.916 38.487 -0.525 0.000 1.169 79 N HN 0.485 nan 8.380 nan 0.000 0.478 80 E N 0.632 120.957 120.200 0.209 0.000 2.415 80 E HA -0.021 4.331 4.350 0.004 0.000 0.260 80 E C -0.252 176.615 176.600 0.446 0.000 1.016 80 E CA -0.252 56.307 56.400 0.264 0.000 0.924 80 E CB 0.394 30.164 29.700 0.117 0.000 0.961 80 E HN 0.185 nan 8.360 nan 0.000 0.459 81 F N 2.337 122.403 119.950 0.194 0.000 2.161 81 F HA -0.226 4.303 4.527 0.003 0.000 0.300 81 F C 2.650 178.533 175.800 0.138 0.000 1.089 81 F CA 1.404 59.509 58.000 0.174 0.000 1.282 81 F CB -0.513 38.553 39.000 0.109 0.000 1.010 81 F HN 0.502 nan 8.300 nan 0.000 0.485 82 Q N 0.907 120.876 119.800 0.281 0.000 2.437 82 Q HA -0.195 4.148 4.340 0.004 0.000 0.210 82 Q C 1.229 177.297 176.000 0.113 0.000 0.972 82 Q CA 1.314 57.210 55.803 0.154 0.000 0.903 82 Q CB -0.820 27.973 28.738 0.091 0.000 0.967 82 Q HN 0.524 nan 8.270 nan 0.000 0.486 83 Q N 0.063 119.954 119.800 0.151 0.000 2.392 83 Q HA 0.194 4.536 4.340 0.004 0.000 0.203 83 Q C 0.573 176.625 176.000 0.087 0.000 0.917 83 Q CA -0.031 55.824 55.803 0.087 0.000 0.939 83 Q CB 0.752 29.526 28.738 0.059 0.000 1.063 83 Q HN 0.213 nan 8.270 nan 0.000 0.516 84 S N -0.571 115.260 115.700 0.219 0.000 2.590 84 S HA 0.315 4.787 4.470 0.004 0.000 0.282 84 S C -0.276 174.403 174.600 0.132 0.000 1.136 84 S CA -0.712 57.665 58.200 0.296 0.000 1.030 84 S CB 0.988 64.450 63.200 0.437 0.000 1.195 84 S HN 0.098 nan 8.310 nan 0.000 0.506 85 V N 2.124 122.114 119.914 0.127 0.000 2.843 85 V HA 0.391 4.513 4.120 0.004 0.000 0.305 85 V C 1.430 177.505 176.094 -0.032 0.000 1.065 85 V CA 0.637 62.889 62.300 -0.081 0.000 1.116 85 V CB 0.863 32.528 31.823 -0.264 0.000 0.968 85 V HN 0.978 nan 8.190 nan 0.000 0.487 86 A N 4.249 127.040 122.820 -0.048 0.000 1.917 86 A HA -0.152 4.170 4.320 0.004 0.000 0.219 86 A C 1.364 178.933 177.584 -0.026 0.000 1.182 86 A CA 1.876 53.899 52.037 -0.024 0.000 0.633 86 A CB -0.522 18.463 19.000 -0.025 0.000 0.819 86 A HN 1.078 nan 8.150 nan 0.000 0.448 87 D N -0.797 119.580 120.400 -0.038 0.000 2.561 87 D HA 0.123 4.765 4.640 0.004 0.000 0.232 87 D C 0.891 177.153 176.300 -0.064 0.000 1.198 87 D CA -0.398 53.580 54.000 -0.037 0.000 0.826 87 D CB -0.432 40.354 40.800 -0.024 0.000 0.992 87 D HN 0.266 nan 8.370 nan 0.000 0.490 88 I N 1.231 121.730 120.570 -0.118 0.000 2.335 88 I HA -0.183 3.990 4.170 0.004 0.000 0.251 88 I C 2.030 177.921 176.117 -0.376 0.000 1.129 88 I CA 1.036 62.186 61.300 -0.250 0.000 1.402 88 I CB -0.342 37.409 38.000 -0.415 0.000 1.069 88 I HN 0.145 nan 8.210 nan 0.000 0.424 89 A N -0.359 122.297 122.820 -0.272 0.000 2.121 89 A HA -0.072 4.250 4.320 0.004 0.000 0.218 89 A C 1.863 179.428 177.584 -0.032 0.000 1.154 89 A CA 1.277 53.256 52.037 -0.096 0.000 0.679 89 A CB -0.452 18.594 19.000 0.077 0.000 0.795 89 A HN 0.534 nan 8.150 nan 0.000 0.458 90 E N -0.350 119.827 120.200 -0.040 0.000 2.481 90 E HA 0.156 4.508 4.350 0.004 0.000 0.198 90 E C 0.352 176.952 176.600 -0.001 0.000 1.027 90 E CA 0.475 56.870 56.400 -0.008 0.000 0.900 90 E CB 0.143 29.840 29.700 -0.004 0.000 0.993 90 E HN 0.534 nan 8.360 nan 0.000 0.482 91 V N -1.898 118.012 119.914 -0.007 0.000 3.113 91 V HA 0.452 4.574 4.120 0.004 0.000 0.316 91 V C -0.129 175.979 176.094 0.024 0.000 1.125 91 V CA -1.317 60.995 62.300 0.021 0.000 1.026 91 V CB 2.326 34.176 31.823 0.046 0.000 1.080 91 V HN -0.059 nan 8.190 nan 0.000 0.444 92 E N 0.962 121.192 120.200 0.050 0.000 2.259 92 E HA 0.422 4.774 4.350 0.004 0.000 0.281 92 E C -0.974 175.680 176.600 0.090 0.000 1.037 92 E CA -0.608 55.830 56.400 0.064 0.000 0.854 92 E CB 1.615 31.365 29.700 0.084 0.000 1.051 92 E HN 0.666 nan 8.360 nan 0.000 0.409 93 V N 6.858 126.820 119.914 0.081 0.000 2.397 93 V HA -0.069 4.054 4.120 0.004 0.000 0.262 93 V C 0.555 176.747 176.094 0.163 0.000 1.047 93 V CA 0.120 62.495 62.300 0.125 0.000 1.003 93 V CB -0.025 31.904 31.823 0.177 0.000 1.037 93 V HN 0.776 nan 8.190 nan 0.000 0.480 94 Y N 5.095 125.432 120.300 0.062 0.000 2.243 94 Y HA 0.371 4.923 4.550 0.003 0.000 0.293 94 Y C 1.238 177.218 175.900 0.133 0.000 1.124 94 Y CA 1.209 59.365 58.100 0.093 0.000 1.159 94 Y CB 0.361 38.872 38.460 0.086 0.000 1.008 94 Y HN 0.629 nan 8.280 nan 0.000 0.527 95 G N -0.794 108.163 108.800 0.263 0.000 2.677 95 G HA2 0.537 4.499 3.960 0.004 0.000 0.291 95 G HA3 0.537 4.499 3.960 0.004 0.000 0.291 95 G C -2.268 172.632 174.900 -0.000 0.000 1.435 95 G CA -0.499 44.690 45.100 0.149 0.000 0.826 95 G HN -0.044 nan 8.290 nan 0.000 0.491 96 V N -0.076 119.793 119.914 -0.075 0.000 2.686 96 V HA 0.626 4.748 4.120 0.004 0.000 0.306 96 V C -0.656 175.311 176.094 -0.211 0.000 1.065 96 V CA -0.711 61.477 62.300 -0.185 0.000 0.894 96 V CB 1.914 33.595 31.823 -0.237 0.000 1.004 96 V HN 0.678 nan 8.190 nan 0.000 0.424 97 V N 3.450 123.211 119.914 -0.254 0.000 2.407 97 V HA 0.724 4.846 4.120 0.004 0.000 0.291 97 V C -0.833 175.221 176.094 -0.067 0.000 1.018 97 V CA -0.159 62.033 62.300 -0.180 0.000 0.842 97 V CB 1.678 33.336 31.823 -0.275 0.000 0.996 97 V HN 0.996 nan 8.190 nan 0.000 0.426 98 D N 1.523 121.915 120.400 -0.014 0.000 2.615 98 D HA 0.438 5.080 4.640 0.004 0.000 0.267 98 D C -0.245 176.110 176.300 0.091 0.000 1.236 98 D CA -0.416 53.630 54.000 0.078 0.000 0.839 98 D CB 1.813 42.630 40.800 0.029 0.000 1.380 98 D HN 0.792 nan 8.370 nan 0.000 0.433 99 H N -1.679 117.330 119.070 -0.101 0.000 2.750 99 H HA 0.466 5.024 4.556 0.003 0.000 0.252 99 H C -0.481 174.641 175.328 -0.343 0.000 1.176 99 H CA -0.433 55.491 56.048 -0.206 0.000 0.987 99 H CB -0.116 29.517 29.762 -0.216 0.000 1.810 99 H HN 0.107 nan 8.280 nan 0.000 0.630 100 H N 0.235 119.167 119.070 -0.230 0.000 2.630 100 H HA 0.432 4.990 4.556 0.003 0.000 0.343 100 H C 0.125 175.383 175.328 -0.116 0.000 1.232 100 H CA -1.236 54.681 56.048 -0.219 0.000 1.294 100 H CB 0.920 30.553 29.762 -0.214 0.000 1.746 100 H HN 0.347 nan 8.280 nan 0.000 0.593 101 R N -0.288 120.246 120.500 0.057 0.000 2.827 101 R HA 0.319 4.661 4.340 0.004 0.000 0.269 101 R C -1.110 175.186 176.300 -0.005 0.000 1.048 101 R CA -0.400 55.709 56.100 0.015 0.000 1.173 101 R CB -0.087 30.225 30.300 0.021 0.000 1.070 101 R HN 0.249 nan 8.270 nan 0.000 0.498 102 V N 0.811 120.710 119.914 -0.026 0.000 2.398 102 V HA 0.781 4.904 4.120 0.004 0.000 0.286 102 V C -0.079 176.013 176.094 -0.003 0.000 1.026 102 V CA 0.151 62.421 62.300 -0.049 0.000 0.868 102 V CB 0.670 32.450 31.823 -0.071 0.000 0.982 102 V HN 1.031 nan 8.190 nan 0.000 0.443 103 A N 3.776 126.607 122.820 0.018 0.000 2.608 103 A HA 0.665 4.987 4.320 0.004 0.000 0.292 103 A C -0.034 177.574 177.584 0.039 0.000 1.066 103 A CA -0.687 51.364 52.037 0.024 0.000 0.676 103 A CB 1.094 20.100 19.000 0.009 0.000 1.277 103 A HN 0.795 nan 8.150 nan 0.000 0.413 104 N N -1.098 117.593 118.700 -0.015 0.000 2.727 104 N HA -0.186 4.557 4.740 0.004 0.000 0.249 104 N C -0.808 174.558 175.510 -0.240 0.000 1.048 104 N CA 2.019 55.013 53.050 -0.094 0.000 0.714 104 N CB -1.178 37.300 38.487 -0.016 0.000 0.959 104 N HN 0.977 nan 8.380 nan 0.000 0.544 105 F N 0.474 120.184 119.950 -0.400 0.000 2.588 105 F HA 0.510 5.040 4.527 0.003 0.000 0.314 105 F C -0.759 174.828 175.800 -0.355 0.000 1.134 105 F CA -0.673 57.042 58.000 -0.475 0.000 0.961 105 F CB 1.715 40.629 39.000 -0.144 0.000 1.239 105 F HN 0.108 nan 8.300 nan 0.000 0.448 106 E N 3.512 123.039 120.200 -1.123 0.000 2.380 106 E HA 0.541 4.893 4.350 0.004 0.000 0.281 106 E C -2.018 174.208 176.600 -0.623 0.000 0.999 106 E CA -0.757 55.258 56.400 -0.641 0.000 0.800 106 E CB 2.277 31.745 29.700 -0.387 0.000 1.228 106 E HN 0.701 nan 8.360 nan 0.000 0.436 107 T N -0.520 113.820 114.554 -0.357 0.000 2.906 107 T HA 0.714 5.066 4.350 0.004 0.000 0.295 107 T C 0.641 175.279 174.700 -0.103 0.000 1.075 107 T CA -0.148 61.832 62.100 -0.200 0.000 1.005 107 T CB 1.603 70.386 68.868 -0.143 0.000 1.136 107 T HN 0.536 nan 8.240 nan 0.000 0.498 108 A N 1.447 124.231 122.820 -0.061 0.000 1.975 108 A HA 0.428 4.750 4.320 0.004 0.000 0.215 108 A C 1.327 178.888 177.584 -0.038 0.000 1.170 108 A CA 0.900 52.913 52.037 -0.041 0.000 0.656 108 A CB -0.701 18.285 19.000 -0.022 0.000 0.821 108 A HN 1.355 nan 8.150 nan 0.000 0.449 109 S N -1.435 114.241 115.700 -0.039 0.000 2.667 109 S HA 0.684 5.156 4.470 0.004 0.000 0.292 109 S C -3.208 171.358 174.600 -0.057 0.000 1.126 109 S CA -1.691 56.483 58.200 -0.043 0.000 0.881 109 S CB 0.998 64.176 63.200 -0.036 0.000 1.132 109 S HN -0.014 nan 8.310 nan 0.000 0.492 110 P HA 0.404 nan 4.420 nan 0.000 0.269 110 P C -0.623 176.587 177.300 -0.151 0.000 1.211 110 P CA -0.338 62.696 63.100 -0.110 0.000 0.781 110 P CB 0.135 31.754 31.700 -0.136 0.000 0.877 111 L N -1.661 119.452 121.223 -0.183 0.000 2.630 111 L HA 0.571 4.913 4.340 0.004 0.000 0.258 111 L C -1.408 175.284 176.870 -0.297 0.000 1.072 111 L CA -1.243 53.469 54.840 -0.213 0.000 0.885 111 L CB 1.076 43.116 42.059 -0.032 0.000 1.502 111 L HN 0.085 nan 8.230 nan 0.000 0.406 112 Y N 1.174 121.351 120.300 -0.205 0.000 2.316 112 Y HA 0.679 5.231 4.550 0.003 0.000 0.331 112 Y C 0.126 175.975 175.900 -0.085 0.000 1.083 112 Y CA 0.090 58.104 58.100 -0.143 0.000 1.206 112 Y CB 1.504 39.871 38.460 -0.155 0.000 1.195 112 Y HN 0.386 nan 8.280 nan 0.000 0.497 113 M N 4.017 123.659 119.600 0.070 0.000 2.326 113 M HA 0.443 4.925 4.480 0.004 0.000 0.292 113 M C -1.035 175.277 176.300 0.020 0.000 1.081 113 M CA -0.813 54.493 55.300 0.010 0.000 0.919 113 M CB 2.693 35.271 32.600 -0.036 0.000 1.634 113 M HN 0.461 nan 8.290 nan 0.000 0.451 114 R N 2.878 123.376 120.500 -0.004 0.000 2.435 114 R HA 0.739 5.081 4.340 0.004 0.000 0.308 114 R C -2.346 173.943 176.300 -0.018 0.000 0.975 114 R CA -0.274 55.833 56.100 0.010 0.000 0.867 114 R CB 0.958 31.290 30.300 0.053 0.000 1.171 114 R HN 0.654 nan 8.270 nan 0.000 0.470 115 L N 2.649 123.859 121.223 -0.022 0.000 2.362 115 L HA 0.598 4.940 4.340 0.004 0.000 0.271 115 L C -0.745 176.112 176.870 -0.022 0.000 1.002 115 L CA -0.269 54.554 54.840 -0.029 0.000 0.818 115 L CB 2.316 44.344 42.059 -0.052 0.000 1.298 115 L HN 0.689 nan 8.230 nan 0.000 0.420 116 E N 3.140 123.328 120.200 -0.020 0.000 2.343 116 E HA 0.329 4.681 4.350 0.004 0.000 0.278 116 E C -2.458 174.117 176.600 -0.043 0.000 0.910 116 E CA -1.555 54.816 56.400 -0.048 0.000 0.757 116 E CB 2.387 32.043 29.700 -0.072 0.000 1.218 116 E HN 0.247 nan 8.360 nan 0.000 0.435 117 P HA 0.037 nan 4.420 nan 0.000 0.218 117 P C -0.076 177.210 177.300 -0.024 0.000 1.793 117 P CA 0.065 63.153 63.100 -0.020 0.000 0.941 117 P CB -0.296 31.406 31.700 0.004 0.000 1.919 118 V N -2.303 117.586 119.914 -0.042 0.000 3.369 118 V HA 0.791 4.914 4.120 0.004 0.000 0.301 118 V C 1.680 177.783 176.094 0.015 0.000 1.184 118 V CA -0.065 62.208 62.300 -0.046 0.000 1.013 118 V CB 0.270 32.009 31.823 -0.140 0.000 1.230 118 V HN 0.071 nan 8.190 nan 0.000 0.464 119 G N 0.111 108.907 108.800 -0.008 0.000 2.572 119 G HA2 0.316 4.278 3.960 0.004 0.000 0.216 119 G HA3 0.316 4.278 3.960 0.004 0.000 0.216 119 G C 0.543 175.280 174.900 -0.271 0.000 1.133 119 G CA 0.905 45.987 45.100 -0.030 0.000 0.791 119 G HN 1.477 nan 8.290 nan 0.000 0.538 120 S N -2.786 112.620 115.700 -0.491 0.000 2.588 120 S HA 0.647 5.119 4.470 0.004 0.000 0.269 120 S C 0.646 174.879 174.600 -0.612 0.000 1.157 120 S CA 0.201 57.901 58.200 -0.833 0.000 0.824 120 S CB 1.354 64.373 63.200 -0.301 0.000 1.126 120 S HN 0.510 nan 8.310 nan 0.000 0.464 121 A N 1.488 124.076 122.820 -0.387 0.000 1.968 121 A HA 0.156 4.478 4.320 0.004 0.000 0.217 121 A C 2.118 179.719 177.584 0.028 0.000 1.169 121 A CA 1.670 53.693 52.037 -0.023 0.000 0.638 121 A CB -1.367 17.729 19.000 0.160 0.000 0.812 121 A HN 0.896 nan 8.150 nan 0.000 0.446 122 S N 0.508 116.218 115.700 0.017 0.000 2.387 122 S HA -0.161 4.311 4.470 0.004 0.000 0.230 122 S C 2.256 176.908 174.600 0.086 0.000 1.035 122 S CA 1.623 59.860 58.200 0.061 0.000 1.014 122 S CB -0.311 62.900 63.200 0.018 0.000 0.836 122 S HN 0.668 nan 8.310 nan 0.000 0.466 123 S N 1.365 117.087 115.700 0.036 0.000 2.383 123 S HA -0.026 4.446 4.470 0.004 0.000 0.229 123 S C 1.756 176.441 174.600 0.141 0.000 1.030 123 S CA 1.117 59.370 58.200 0.089 0.000 1.002 123 S CB -0.373 62.841 63.200 0.022 0.000 0.829 123 S HN 0.458 nan 8.310 nan 0.000 0.467 124 I N 0.917 121.545 120.570 0.096 0.000 2.286 124 I HA -0.101 4.071 4.170 0.004 0.000 0.245 124 I C 2.148 178.378 176.117 0.189 0.000 1.104 124 I CA 0.729 62.094 61.300 0.109 0.000 1.397 124 I CB -0.482 37.560 38.000 0.071 0.000 1.072 124 I HN 0.125 nan 8.210 nan 0.000 0.417 125 V N 0.558 120.617 119.914 0.242 0.000 2.332 125 V HA -0.328 3.794 4.120 0.004 0.000 0.248 125 V C 2.366 178.735 176.094 0.460 0.000 1.055 125 V CA 2.036 64.567 62.300 0.385 0.000 1.038 125 V CB -0.883 31.191 31.823 0.417 0.000 0.651 125 V HN 0.430 nan 8.190 nan 0.000 0.450 126 Y N 1.315 121.741 120.300 0.210 0.000 2.145 126 Y HA -0.215 4.337 4.550 0.003 0.000 0.286 126 Y C 2.706 178.723 175.900 0.196 0.000 1.145 126 Y CA 1.750 59.934 58.100 0.139 0.000 1.148 126 Y CB -0.441 38.024 38.460 0.009 0.000 0.981 126 Y HN 0.058 nan 8.280 nan 0.000 0.507 127 R N -0.486 119.987 120.500 -0.045 0.000 2.127 127 R HA -0.190 4.152 4.340 0.004 0.000 0.238 127 R C 2.273 178.572 176.300 -0.002 0.000 1.134 127 R CA 1.953 57.972 56.100 -0.135 0.000 0.975 127 R CB -0.291 29.999 30.300 -0.016 0.000 0.865 127 R HN 0.452 nan 8.270 nan 0.000 0.447 128 M N -0.940 118.751 119.600 0.152 0.000 2.175 128 M HA -0.130 4.352 4.480 0.004 0.000 0.264 128 M C 1.742 178.170 176.300 0.214 0.000 1.063 128 M CA 1.578 57.018 55.300 0.233 0.000 1.119 128 M CB -0.310 32.473 32.600 0.304 0.000 1.377 128 M HN 0.053 nan 8.290 nan 0.000 0.415 129 F N 1.092 121.060 119.950 0.029 0.000 2.065 129 F HA -0.277 4.252 4.527 0.003 0.000 0.298 129 F C 2.535 178.314 175.800 -0.035 0.000 1.112 129 F CA 1.634 59.632 58.000 -0.004 0.000 1.212 129 F CB -0.319 38.694 39.000 0.022 0.000 0.975 129 F HN 0.029 nan 8.300 nan 0.000 0.476 130 K N 0.022 120.446 120.400 0.040 0.000 2.057 130 K HA -0.203 4.119 4.320 0.004 0.000 0.207 130 K C 1.929 178.509 176.600 -0.034 0.000 1.049 130 K CA 1.746 57.995 56.287 -0.062 0.000 0.931 130 K CB -0.383 31.976 32.500 -0.235 0.000 0.714 130 K HN 0.348 nan 8.250 nan 0.000 0.440 131 E N -0.191 119.987 120.200 -0.037 0.000 2.160 131 E HA -0.180 4.173 4.350 0.004 0.000 0.195 131 E C 1.257 177.719 176.600 -0.231 0.000 0.991 131 E CA 1.221 57.552 56.400 -0.115 0.000 0.810 131 E CB -0.039 29.597 29.700 -0.108 0.000 0.742 131 E HN 0.422 nan 8.360 nan 0.000 0.466 132 H N -1.443 117.604 119.070 -0.038 0.000 2.529 132 H HA 0.235 4.794 4.556 0.003 0.000 0.277 132 H C 0.745 176.036 175.328 -0.062 0.000 1.004 132 H CA 0.429 56.438 56.048 -0.065 0.000 1.167 132 H CB 0.934 30.603 29.762 -0.156 0.000 1.445 132 H HN 0.222 nan 8.280 nan 0.000 0.554 133 G N 0.958 109.782 108.800 0.039 0.000 2.273 133 G HA2 -0.263 3.699 3.960 0.004 0.000 0.280 133 G HA3 -0.263 3.699 3.960 0.004 0.000 0.280 133 G C -0.317 174.615 174.900 0.053 0.000 1.047 133 G CA 0.427 45.548 45.100 0.036 0.000 0.869 133 G HN 0.259 nan 8.290 nan 0.000 0.502 134 V N 0.448 120.413 119.914 0.085 0.000 2.370 134 V HA 0.744 4.867 4.120 0.004 0.000 0.283 134 V C 0.882 177.142 176.094 0.276 0.000 1.023 134 V CA -0.493 61.873 62.300 0.110 0.000 0.857 134 V CB 1.431 33.215 31.823 -0.065 0.000 0.985 134 V HN 1.099 nan 8.190 nan 0.000 0.443 135 A N 4.975 127.925 122.820 0.217 0.000 2.477 135 A HA 0.517 4.839 4.320 0.004 0.000 0.246 135 A C -0.080 177.650 177.584 0.244 0.000 1.078 135 A CA -0.154 51.996 52.037 0.189 0.000 0.770 135 A CB 0.329 19.401 19.000 0.120 0.000 1.011 135 A HN 0.730 nan 8.150 nan 0.000 0.494 136 V N 5.557 125.533 119.914 0.102 0.000 2.368 136 V HA 0.233 4.355 4.120 0.004 0.000 0.266 136 V C -2.048 173.962 176.094 -0.141 0.000 1.045 136 V CA -1.220 61.007 62.300 -0.122 0.000 0.899 136 V CB 0.671 32.328 31.823 -0.276 0.000 1.006 136 V HN 0.796 nan 8.190 nan 0.000 0.470 137 P HA 0.089 nan 4.420 nan 0.000 0.266 137 P C 0.938 178.128 177.300 -0.183 0.000 1.195 137 P CA -0.198 62.799 63.100 -0.172 0.000 0.768 137 P CB 0.740 32.278 31.700 -0.270 0.000 0.838 138 K N 3.288 123.620 120.400 -0.114 0.000 2.059 138 K HA -0.254 4.069 4.320 0.004 0.000 0.212 138 K C 1.643 178.146 176.600 -0.160 0.000 1.050 138 K CA 1.813 58.039 56.287 -0.103 0.000 0.927 138 K CB -0.043 32.443 32.500 -0.022 0.000 0.714 138 K HN 0.556 nan 8.250 nan 0.000 0.447 139 E N 0.863 120.995 120.200 -0.113 0.000 2.204 139 E HA -0.184 4.168 4.350 0.004 0.000 0.194 139 E C 2.002 178.430 176.600 -0.287 0.000 0.989 139 E CA 1.133 57.455 56.400 -0.130 0.000 0.824 139 E CB -0.375 29.318 29.700 -0.012 0.000 0.756 139 E HN 0.503 nan 8.360 nan 0.000 0.477 140 I N 1.305 121.727 120.570 -0.247 0.000 2.406 140 I HA -0.110 4.062 4.170 0.004 0.000 0.249 140 I C 2.645 178.543 176.117 -0.365 0.000 1.122 140 I CA 0.792 61.946 61.300 -0.244 0.000 1.431 140 I CB -0.342 37.497 38.000 -0.268 0.000 1.087 140 I HN 0.111 nan 8.210 nan 0.000 0.424 141 A N 1.160 123.731 122.820 -0.415 0.000 1.902 141 A HA -0.133 4.189 4.320 0.004 0.000 0.217 141 A C 2.424 179.673 177.584 -0.558 0.000 1.181 141 A CA 1.926 53.695 52.037 -0.446 0.000 0.623 141 A CB -1.357 17.420 19.000 -0.372 0.000 0.818 141 A HN 0.440 nan 8.150 nan 0.000 0.443 142 G N -0.322 107.957 108.800 -0.868 0.000 2.421 142 G HA2 -0.124 3.838 3.960 0.004 0.000 0.216 142 G HA3 -0.124 3.838 3.960 0.004 0.000 0.216 142 G C 1.404 175.742 174.900 -0.937 0.000 1.171 142 G CA 1.217 45.347 45.100 -1.615 0.000 0.775 142 G HN 0.353 nan 8.290 nan 0.000 0.543 143 L N 0.319 121.174 121.223 -0.613 0.000 2.046 143 L HA 0.033 4.375 4.340 0.004 0.000 0.208 143 L C 3.091 179.860 176.870 -0.168 0.000 1.077 143 L CA 1.434 56.112 54.840 -0.269 0.000 0.747 143 L CB -0.483 41.462 42.059 -0.190 0.000 0.896 143 L HN 0.236 nan 8.230 nan 0.000 0.432 144 M N -1.770 117.710 119.600 -0.201 0.000 2.086 144 M HA -0.218 4.264 4.480 0.004 0.000 0.261 144 M C 2.256 178.474 176.300 -0.138 0.000 1.067 144 M CA 1.476 56.696 55.300 -0.134 0.000 1.116 144 M CB -0.597 31.917 32.600 -0.144 0.000 1.348 144 M HN 0.248 nan 8.290 nan 0.000 0.407 145 L N 0.162 121.260 121.223 -0.208 0.000 2.042 145 L HA -0.160 4.182 4.340 0.004 0.000 0.210 145 L C 2.374 179.234 176.870 -0.016 0.000 1.076 145 L CA 1.917 56.675 54.840 -0.137 0.000 0.749 145 L CB -0.638 41.318 42.059 -0.171 0.000 0.893 145 L HN 0.138 nan 8.230 nan 0.000 0.432 146 S N -0.347 115.366 115.700 0.023 0.000 2.406 146 S HA -0.035 4.437 4.470 0.004 0.000 0.228 146 S C 1.880 176.521 174.600 0.068 0.000 1.020 146 S CA 0.834 59.117 58.200 0.137 0.000 0.965 146 S CB -0.786 62.544 63.200 0.217 0.000 0.798 146 S HN 0.712 nan 8.310 nan 0.000 0.488 147 G N 1.932 110.749 108.800 0.029 0.000 2.418 147 G HA2 -0.181 3.781 3.960 0.004 0.000 0.217 147 G HA3 -0.181 3.781 3.960 0.004 0.000 0.217 147 G C 1.388 176.293 174.900 0.007 0.000 1.158 147 G CA 0.957 46.075 45.100 0.029 0.000 0.771 147 G HN 0.431 nan 8.290 nan 0.000 0.545 148 L N 0.825 122.038 121.223 -0.016 0.000 2.017 148 L HA 0.093 4.435 4.340 0.004 0.000 0.208 148 L C 2.676 179.543 176.870 -0.005 0.000 1.073 148 L CA 1.374 56.197 54.840 -0.028 0.000 0.745 148 L CB -0.570 41.468 42.059 -0.035 0.000 0.894 148 L HN 0.265 nan 8.230 nan 0.000 0.432 149 I N -1.069 119.506 120.570 0.010 0.000 2.226 149 I HA -0.311 3.862 4.170 0.004 0.000 0.245 149 I C 2.677 178.797 176.117 0.005 0.000 1.100 149 I CA 1.513 62.818 61.300 0.009 0.000 1.374 149 I CB -0.458 37.553 38.000 0.020 0.000 1.057 149 I HN 0.412 nan 8.210 nan 0.000 0.413 150 S N 0.735 116.447 115.700 0.020 0.000 2.343 150 S HA -0.232 4.240 4.470 0.004 0.000 0.219 150 S C 1.737 176.363 174.600 0.043 0.000 1.033 150 S CA 1.928 60.145 58.200 0.029 0.000 1.014 150 S CB -0.254 62.977 63.200 0.052 0.000 0.915 150 S HN 0.354 nan 8.310 nan 0.000 0.435 151 D N 0.405 120.837 120.400 0.054 0.000 2.178 151 D HA -0.046 4.596 4.640 0.004 0.000 0.201 151 D C 1.896 178.230 176.300 0.056 0.000 0.980 151 D CA 1.737 55.783 54.000 0.077 0.000 0.842 151 D CB -0.367 40.471 40.800 0.064 0.000 0.948 151 D HN 0.690 nan 8.370 nan 0.000 0.472 152 T N -2.290 112.280 114.554 0.028 0.000 3.092 152 T HA 0.149 4.501 4.350 0.004 0.000 0.258 152 T C 0.671 175.378 174.700 0.012 0.000 1.031 152 T CA -0.473 61.641 62.100 0.023 0.000 0.925 152 T CB 0.296 69.174 68.868 0.016 0.000 1.036 152 T HN -0.070 nan 8.240 nan 0.000 0.544 153 L N 1.391 122.618 121.223 0.007 0.000 3.746 153 L HA -0.155 4.187 4.340 0.004 0.000 0.542 153 L C 0.729 177.591 176.870 -0.013 0.000 1.268 153 L CA 0.378 55.213 54.840 -0.008 0.000 0.818 153 L CB -2.316 39.739 42.059 -0.008 0.000 1.472 153 L HN 0.746 nan 8.230 nan 0.000 0.843 154 L N 0.616 121.831 121.223 -0.015 0.000 3.678 154 L HA -0.313 4.030 4.340 0.004 0.000 0.425 154 L C 1.123 177.991 176.870 -0.004 0.000 1.240 154 L CA 0.929 55.762 54.840 -0.013 0.000 0.876 154 L CB -0.371 41.673 42.059 -0.026 0.000 1.766 154 L HN 0.687 nan 8.230 nan 0.000 0.917 155 L N -2.629 118.595 121.223 0.002 0.000 4.351 155 L HA -0.360 3.983 4.340 0.004 0.000 0.410 155 L C 1.374 178.247 176.870 0.005 0.000 1.150 155 L CA 1.362 56.206 54.840 0.007 0.000 0.961 155 L CB -1.648 40.416 42.059 0.008 0.000 2.130 155 L HN 0.444 nan 8.230 nan 0.000 0.787 156 K N -0.544 119.858 120.400 0.002 0.000 2.348 156 K HA 0.191 4.513 4.320 0.004 0.000 0.194 156 K C 1.141 177.742 176.600 0.002 0.000 1.052 156 K CA 0.458 56.745 56.287 0.000 0.000 1.004 156 K CB 0.670 33.168 32.500 -0.003 0.000 0.873 156 K HN 0.250 nan 8.250 nan 0.000 0.523 157 S N 2.259 117.963 115.700 0.006 0.000 2.560 157 S HA 0.063 4.535 4.470 0.004 0.000 0.284 157 S C -1.663 172.945 174.600 0.013 0.000 1.327 157 S CA -1.386 56.820 58.200 0.010 0.000 1.055 157 S CB 0.640 63.852 63.200 0.021 0.000 0.868 157 S HN 0.017 nan 8.310 nan 0.000 0.506 158 P HA -0.037 nan 4.420 nan 0.000 0.236 158 P C 1.115 178.431 177.300 0.026 0.000 1.172 158 P CA 0.881 63.988 63.100 0.012 0.000 0.759 158 P CB -0.570 31.133 31.700 0.005 0.000 0.843 159 T N -4.689 109.887 114.554 0.037 0.000 3.088 159 T HA 0.005 4.357 4.350 0.004 0.000 0.259 159 T C 0.892 175.635 174.700 0.072 0.000 1.122 159 T CA 0.261 62.397 62.100 0.059 0.000 1.095 159 T CB -1.335 67.577 68.868 0.073 0.000 0.930 159 T HN -0.023 nan 8.240 nan 0.000 0.508 160 T N 3.054 117.640 114.554 0.053 0.000 2.902 160 T HA 0.054 4.406 4.350 0.004 0.000 0.301 160 T C -0.193 174.557 174.700 0.082 0.000 1.012 160 T CA -0.099 62.037 62.100 0.059 0.000 1.151 160 T CB 0.154 69.040 68.868 0.031 0.000 0.946 160 T HN 0.411 nan 8.240 nan 0.000 0.542 161 H N 3.970 123.046 119.070 0.010 0.000 2.502 161 H HA 0.225 4.783 4.556 0.003 0.000 0.338 161 H C -1.876 173.460 175.328 0.014 0.000 1.155 161 H CA -2.492 53.563 56.048 0.013 0.000 1.237 161 H CB 1.905 31.677 29.762 0.016 0.000 1.534 161 H HN 0.287 nan 8.280 nan 0.000 0.523 162 P HA -0.154 nan 4.420 nan 0.000 0.218 162 P C 1.379 178.708 177.300 0.049 0.000 1.148 162 P CA 2.194 65.213 63.100 -0.135 0.000 0.822 162 P CB -0.017 31.555 31.700 -0.213 0.000 0.784 163 T N -3.689 111.033 114.554 0.280 0.000 2.867 163 T HA -0.139 4.213 4.350 0.004 0.000 0.268 163 T C 1.429 176.229 174.700 0.166 0.000 1.057 163 T CA 1.182 63.427 62.100 0.242 0.000 1.136 163 T CB -0.993 68.035 68.868 0.268 0.000 0.874 163 T HN 0.062 nan 8.240 nan 0.000 0.466 164 D N 1.803 122.301 120.400 0.164 0.000 2.182 164 D HA -0.065 4.577 4.640 0.004 0.000 0.201 164 D C 2.078 178.416 176.300 0.063 0.000 0.986 164 D CA 1.056 55.113 54.000 0.095 0.000 0.847 164 D CB -0.115 40.731 40.800 0.077 0.000 0.942 164 D HN 0.520 nan 8.370 nan 0.000 0.467 165 K N 0.312 120.746 120.400 0.057 0.000 2.228 165 K HA -0.001 4.321 4.320 0.004 0.000 0.202 165 K C 2.153 178.776 176.600 0.038 0.000 1.051 165 K CA 0.214 56.521 56.287 0.034 0.000 0.960 165 K CB 0.327 32.839 32.500 0.019 0.000 0.743 165 K HN -0.010 nan 8.250 nan 0.000 0.458 166 V N 2.310 122.258 119.914 0.057 0.000 2.407 166 V HA -0.187 3.935 4.120 0.004 0.000 0.245 166 V C 2.200 178.341 176.094 0.078 0.000 1.041 166 V CA 1.547 63.885 62.300 0.063 0.000 1.040 166 V CB -0.399 31.467 31.823 0.072 0.000 0.671 166 V HN 0.356 nan 8.190 nan 0.000 0.455 167 I N -0.690 119.941 120.570 0.102 0.000 2.500 167 I HA 0.022 4.194 4.170 0.004 0.000 0.252 167 I C 2.438 178.546 176.117 -0.015 0.000 1.142 167 I CA 1.449 62.824 61.300 0.125 0.000 1.451 167 I CB -0.733 37.416 38.000 0.249 0.000 1.093 167 I HN 0.121 nan 8.210 nan 0.000 0.430 168 A N 2.426 125.235 122.820 -0.017 0.000 1.892 168 A HA -0.102 4.221 4.320 0.004 0.000 0.218 168 A C 0.323 177.871 177.584 -0.060 0.000 1.188 168 A CA 2.156 54.161 52.037 -0.053 0.000 0.631 168 A CB -2.078 16.912 19.000 -0.017 0.000 0.822 168 A HN 0.427 nan 8.150 nan 0.000 0.447 169 P HA -0.095 nan 4.420 nan 0.000 0.219 169 P C 1.036 178.315 177.300 -0.034 0.000 1.150 169 P CA 1.351 64.440 63.100 -0.019 0.000 0.814 169 P CB -0.112 31.590 31.700 0.003 0.000 0.787 170 E N -0.299 119.884 120.200 -0.029 0.000 2.077 170 E HA -0.127 4.225 4.350 0.004 0.000 0.193 170 E C 2.037 178.555 176.600 -0.137 0.000 0.989 170 E CA 0.897 57.284 56.400 -0.023 0.000 0.800 170 E CB -0.721 29.032 29.700 0.088 0.000 0.746 170 E HN 0.239 nan 8.360 nan 0.000 0.452 171 L N 0.651 121.705 121.223 -0.282 0.000 2.056 171 L HA -0.139 4.203 4.340 0.004 0.000 0.207 171 L C 2.586 179.315 176.870 -0.236 0.000 1.078 171 L CA 0.887 55.487 54.840 -0.400 0.000 0.749 171 L CB -0.386 41.367 42.059 -0.510 0.000 0.901 171 L HN 0.151 nan 8.230 nan 0.000 0.433 172 A N -0.369 122.365 122.820 -0.145 0.000 1.902 172 A HA -0.267 4.056 4.320 0.004 0.000 0.217 172 A C 2.248 179.795 177.584 -0.061 0.000 1.181 172 A CA 1.857 53.844 52.037 -0.084 0.000 0.623 172 A CB -0.508 18.475 19.000 -0.028 0.000 0.818 172 A HN 0.471 nan 8.150 nan 0.000 0.443 173 E N -0.109 120.060 120.200 -0.052 0.000 2.051 173 E HA -0.183 4.169 4.350 0.004 0.000 0.192 173 E C 1.935 178.511 176.600 -0.040 0.000 0.991 173 E CA 1.227 57.609 56.400 -0.030 0.000 0.799 173 E CB -0.225 29.466 29.700 -0.015 0.000 0.748 173 E HN 0.636 nan 8.360 nan 0.000 0.449 174 L N 0.251 121.429 121.223 -0.074 0.000 2.083 174 L HA -0.170 4.172 4.340 0.004 0.000 0.209 174 L C 2.556 179.369 176.870 -0.095 0.000 1.083 174 L CA 1.158 55.947 54.840 -0.086 0.000 0.752 174 L CB -0.360 41.622 42.059 -0.130 0.000 0.899 174 L HN 0.205 nan 8.230 nan 0.000 0.433 175 A N -0.552 122.194 122.820 -0.123 0.000 2.119 175 A HA 0.193 4.515 4.320 0.004 0.000 0.216 175 A C 1.725 179.358 177.584 0.082 0.000 1.152 175 A CA 0.824 52.809 52.037 -0.088 0.000 0.708 175 A CB -0.488 18.371 19.000 -0.234 0.000 0.805 175 A HN 0.531 nan 8.150 nan 0.000 0.460 176 G N -1.011 107.808 108.800 0.032 0.000 2.182 176 G HA2 -0.037 3.925 3.960 0.004 0.000 0.248 176 G HA3 -0.037 3.925 3.960 0.004 0.000 0.248 176 G C 0.174 175.112 174.900 0.063 0.000 1.042 176 G CA 0.693 45.822 45.100 0.049 0.000 0.775 176 G HN 1.831 nan 8.290 nan 0.000 0.501 177 V N -3.231 116.707 119.914 0.041 0.000 3.040 177 V HA 0.764 4.886 4.120 0.004 0.000 0.312 177 V C 0.254 176.379 176.094 0.053 0.000 1.115 177 V CA -1.390 60.936 62.300 0.044 0.000 0.998 177 V CB 2.096 33.880 31.823 -0.064 0.000 1.042 177 V HN 0.342 nan 8.190 nan 0.000 0.433 178 N N 1.711 120.461 118.700 0.084 0.000 2.470 178 N HA 0.098 4.840 4.740 0.004 0.000 0.268 178 N C 0.673 176.247 175.510 0.107 0.000 1.136 178 N CA -0.424 52.673 53.050 0.079 0.000 0.961 178 N CB 1.498 40.029 38.487 0.075 0.000 1.067 178 N HN 0.852 nan 8.380 nan 0.000 0.468 179 L N 4.806 126.075 121.223 0.077 0.000 1.956 179 L HA -0.181 4.161 4.340 0.004 0.000 0.216 179 L C 2.085 179.001 176.870 0.077 0.000 1.073 179 L CA 1.933 56.822 54.840 0.082 0.000 0.762 179 L CB -0.657 41.427 42.059 0.041 0.000 0.889 179 L HN 0.627 nan 8.230 nan 0.000 0.433 180 E N -0.483 119.744 120.200 0.045 0.000 2.077 180 E HA -0.254 4.099 4.350 0.004 0.000 0.193 180 E C 2.158 178.765 176.600 0.011 0.000 0.989 180 E CA 1.531 57.942 56.400 0.020 0.000 0.800 180 E CB -0.145 29.563 29.700 0.014 0.000 0.746 180 E HN 0.678 nan 8.360 nan 0.000 0.452 181 E N -0.350 119.873 120.200 0.038 0.000 2.051 181 E HA -0.147 4.205 4.350 0.004 0.000 0.189 181 E C 2.121 178.738 176.600 0.028 0.000 0.979 181 E CA 0.320 56.739 56.400 0.032 0.000 0.803 181 E CB -0.163 29.572 29.700 0.058 0.000 0.761 181 E HN 0.229 nan 8.360 nan 0.000 0.451 182 Y N 0.656 120.944 120.300 -0.020 0.000 2.165 182 Y HA -0.158 4.395 4.550 0.004 0.000 0.286 182 Y C 2.043 177.911 175.900 -0.054 0.000 1.155 182 Y CA 2.097 60.161 58.100 -0.060 0.000 1.164 182 Y CB -0.610 37.782 38.460 -0.113 0.000 0.978 182 Y HN 0.099 nan 8.280 nan 0.000 0.513 183 G N 1.040 109.730 108.800 -0.184 0.000 2.446 183 G HA2 -0.270 3.692 3.960 0.004 0.000 0.217 183 G HA3 -0.270 3.692 3.960 0.004 0.000 0.217 183 G C 1.675 176.414 174.900 -0.269 0.000 1.168 183 G CA 0.943 45.902 45.100 -0.236 0.000 0.771 183 G HN 0.466 nan 8.290 nan 0.000 0.551 184 L N 0.737 121.847 121.223 -0.188 0.000 2.017 184 L HA -0.088 4.254 4.340 0.004 0.000 0.208 184 L C 3.250 179.963 176.870 -0.261 0.000 1.073 184 L CA 2.015 56.750 54.840 -0.174 0.000 0.745 184 L CB -0.772 41.224 42.059 -0.106 0.000 0.894 184 L HN 0.341 nan 8.230 nan 0.000 0.432 185 A N 0.627 123.267 122.820 -0.301 0.000 1.908 185 A HA -0.308 4.014 4.320 0.004 0.000 0.218 185 A C 2.244 179.351 177.584 -0.794 0.000 1.181 185 A CA 2.456 54.241 52.037 -0.420 0.000 0.627 185 A CB -0.581 18.279 19.000 -0.233 0.000 0.818 185 A HN 0.689 nan 8.150 nan 0.000 0.445 186 M N -1.374 117.746 119.600 -0.800 0.000 2.200 186 M HA 0.090 4.572 4.480 0.004 0.000 0.265 186 M C 1.883 177.907 176.300 -0.461 0.000 1.066 186 M CA 1.652 56.496 55.300 -0.761 0.000 1.127 186 M CB -0.573 31.735 32.600 -0.488 0.000 1.379 186 M HN 0.195 nan 8.290 nan 0.000 0.420 187 L N 0.604 121.625 121.223 -0.337 0.000 2.046 187 L HA -0.128 4.214 4.340 0.004 0.000 0.208 187 L C 2.568 179.314 176.870 -0.207 0.000 1.077 187 L CA 1.508 56.224 54.840 -0.207 0.000 0.747 187 L CB -0.648 41.321 42.059 -0.151 0.000 0.896 187 L HN 0.380 nan 8.230 nan 0.000 0.432 188 K N 0.057 120.303 120.400 -0.257 0.000 2.147 188 K HA -0.129 4.193 4.320 0.004 0.000 0.205 188 K C 2.071 178.536 176.600 -0.225 0.000 1.049 188 K CA 1.197 57.356 56.287 -0.213 0.000 0.936 188 K CB -0.233 32.142 32.500 -0.209 0.000 0.722 188 K HN 0.284 nan 8.250 nan 0.000 0.446 189 A N 0.821 123.431 122.820 -0.350 0.000 2.172 189 A HA -0.041 4.281 4.320 0.004 0.000 0.216 189 A C 1.855 179.372 177.584 -0.111 0.000 1.154 189 A CA 1.459 53.341 52.037 -0.259 0.000 0.701 189 A CB -0.357 18.409 19.000 -0.391 0.000 0.789 189 A HN 0.378 nan 8.150 nan 0.000 0.465 190 G N -0.801 107.938 108.800 -0.102 0.000 3.605 190 G HA2 0.283 4.245 3.960 0.004 0.000 0.277 190 G HA3 0.283 4.245 3.960 0.004 0.000 0.277 190 G C 0.766 175.643 174.900 -0.038 0.000 1.093 190 G CA 0.859 45.932 45.100 -0.044 0.000 0.821 190 G HN 0.563 nan 8.290 nan 0.000 0.532 191 T N -2.549 111.974 114.554 -0.053 0.000 3.215 191 T HA 0.158 4.510 4.350 0.004 0.000 0.271 191 T C 0.281 174.963 174.700 -0.030 0.000 1.012 191 T CA -0.682 61.395 62.100 -0.039 0.000 0.899 191 T CB -0.103 68.735 68.868 -0.050 0.000 1.089 191 T HN -0.022 nan 8.240 nan 0.000 0.552 192 N N 2.256 120.943 118.700 -0.023 0.000 3.050 192 N HA 0.248 4.990 4.740 0.004 0.000 0.289 192 N C 0.952 176.458 175.510 -0.006 0.000 1.209 192 N CA -0.061 52.981 53.050 -0.013 0.000 1.154 192 N CB 0.539 39.022 38.487 -0.007 0.000 1.444 192 N HN 0.492 nan 8.380 nan 0.000 0.529 193 L N -0.037 121.182 121.223 -0.008 0.000 2.270 193 L HA 0.027 4.369 4.340 0.004 0.000 0.210 193 L C 2.290 179.158 176.870 -0.003 0.000 1.104 193 L CA 0.485 55.323 54.840 -0.003 0.000 0.804 193 L CB -0.217 41.839 42.059 -0.005 0.000 0.937 193 L HN 0.302 nan 8.230 nan 0.000 0.450 194 A N 0.438 123.255 122.820 -0.006 0.000 1.972 194 A HA -0.171 4.151 4.320 0.004 0.000 0.219 194 A C 2.327 179.910 177.584 -0.003 0.000 1.169 194 A CA 1.849 53.882 52.037 -0.006 0.000 0.635 194 A CB -0.494 18.501 19.000 -0.008 0.000 0.810 194 A HN 0.490 nan 8.150 nan 0.000 0.446 195 S N -0.919 114.781 115.700 -0.000 0.000 2.634 195 S HA 0.212 4.684 4.470 0.004 0.000 0.221 195 S C 0.390 174.993 174.600 0.006 0.000 0.952 195 S CA -0.394 57.808 58.200 0.003 0.000 0.930 195 S CB 0.059 63.262 63.200 0.005 0.000 0.780 195 S HN 0.334 nan 8.310 nan 0.000 0.498 196 K N 2.505 122.908 120.400 0.006 0.000 2.156 196 K HA 0.447 4.770 4.320 0.004 0.000 0.254 196 K C 0.282 176.886 176.600 0.006 0.000 0.950 196 K CA -0.299 55.993 56.287 0.009 0.000 0.849 196 K CB 1.801 34.309 32.500 0.013 0.000 1.100 196 K HN 0.380 nan 8.250 nan 0.000 0.434 197 S N 0.132 115.836 115.700 0.007 0.000 2.624 197 S HA 0.247 4.719 4.470 0.004 0.000 0.263 197 S C 1.274 175.876 174.600 0.003 0.000 1.287 197 S CA -0.007 58.195 58.200 0.004 0.000 0.990 197 S CB 1.155 64.357 63.200 0.004 0.000 0.950 197 S HN 0.602 nan 8.310 nan 0.000 0.561 198 A N 0.690 123.507 122.820 -0.004 0.000 1.930 198 A HA -0.040 4.282 4.320 0.004 0.000 0.217 198 A C 2.095 179.675 177.584 -0.007 0.000 1.175 198 A CA 1.370 53.401 52.037 -0.011 0.000 0.627 198 A CB -1.055 17.931 19.000 -0.025 0.000 0.815 198 A HN 0.947 nan 8.150 nan 0.000 0.443 199 E N -0.042 120.157 120.200 -0.001 0.000 2.085 199 E HA -0.241 4.111 4.350 0.004 0.000 0.194 199 E C 1.928 178.548 176.600 0.034 0.000 0.994 199 E CA 1.482 57.890 56.400 0.013 0.000 0.801 199 E CB -0.238 29.470 29.700 0.013 0.000 0.743 199 E HN 0.760 nan 8.360 nan 0.000 0.453 200 E N 1.042 121.260 120.200 0.029 0.000 2.047 200 E HA -0.159 4.193 4.350 0.004 0.000 0.191 200 E C 2.201 178.828 176.600 0.045 0.000 0.987 200 E CA 0.574 56.996 56.400 0.036 0.000 0.799 200 E CB -0.123 29.593 29.700 0.027 0.000 0.752 200 E HN 0.124 nan 8.360 nan 0.000 0.449 201 L N 1.298 122.543 121.223 0.036 0.000 1.990 201 L HA -0.208 4.134 4.340 0.004 0.000 0.213 201 L C 2.360 179.273 176.870 0.071 0.000 1.072 201 L CA 1.606 56.470 54.840 0.041 0.000 0.755 201 L CB -0.324 41.748 42.059 0.023 0.000 0.889 201 L HN 0.259 nan 8.230 nan 0.000 0.432 202 I N -4.157 116.466 120.570 0.088 0.000 3.334 202 I HA -0.055 4.117 4.170 0.004 0.000 0.282 202 I C 1.041 177.299 176.117 0.235 0.000 1.313 202 I CA 1.145 62.557 61.300 0.187 0.000 1.396 202 I CB -0.328 37.751 38.000 0.131 0.000 1.054 202 I HN 0.189 nan 8.210 nan 0.000 0.495 203 D N 0.263 120.749 120.400 0.143 0.000 2.503 203 D HA 0.255 4.897 4.640 0.004 0.000 0.218 203 D C 1.788 178.133 176.300 0.076 0.000 1.183 203 D CA 0.028 54.100 54.000 0.120 0.000 0.827 203 D CB 0.210 41.077 40.800 0.113 0.000 1.034 203 D HN 0.313 nan 8.370 nan 0.000 0.510 204 I N 0.024 120.636 120.570 0.070 0.000 2.163 204 I HA -0.161 4.011 4.170 0.004 0.000 0.243 204 I C 0.489 176.635 176.117 0.047 0.000 1.085 204 I CA 1.197 62.529 61.300 0.053 0.000 1.347 204 I CB 0.173 38.202 38.000 0.048 0.000 1.044 204 I HN 0.005 nan 8.210 nan 0.000 0.408 205 D N 0.506 120.933 120.400 0.046 0.000 2.364 205 D HA 0.534 5.176 4.640 0.004 0.000 0.251 205 D C -1.123 175.186 176.300 0.016 0.000 1.282 205 D CA -0.062 53.957 54.000 0.032 0.000 0.927 205 D CB 0.895 41.718 40.800 0.038 0.000 1.267 205 D HN 0.164 nan 8.370 nan 0.000 0.531 206 A N 2.736 125.552 122.820 -0.007 0.000 2.449 206 A HA 0.844 5.166 4.320 0.004 0.000 0.302 206 A C -0.711 176.809 177.584 -0.107 0.000 1.048 206 A CA -0.712 51.290 52.037 -0.057 0.000 0.708 206 A CB 1.592 20.569 19.000 -0.038 0.000 1.274 206 A HN 0.266 nan 8.150 nan 0.000 0.410 207 K N 0.286 120.584 120.400 -0.170 0.000 2.508 207 K HA 0.652 4.974 4.320 0.004 0.000 0.260 207 K C -1.283 175.049 176.600 -0.447 0.000 0.949 207 K CA -0.599 55.500 56.287 -0.313 0.000 0.834 207 K CB 2.617 34.880 32.500 -0.396 0.000 1.365 207 K HN 0.632 nan 8.250 nan 0.000 0.437 208 T N 1.776 116.000 114.554 -0.551 0.000 2.794 208 T HA 0.539 4.891 4.350 0.004 0.000 0.280 208 T C -1.116 173.194 174.700 -0.649 0.000 0.987 208 T CA -0.378 61.454 62.100 -0.447 0.000 0.993 208 T CB 0.173 68.904 68.868 -0.228 0.000 0.939 208 T HN 0.221 nan 8.240 nan 0.000 0.449 209 F N 1.601 121.452 119.950 -0.165 0.000 2.477 209 F HA 0.342 4.871 4.527 0.003 0.000 0.335 209 F C 0.658 176.386 175.800 -0.120 0.000 1.130 209 F CA -1.038 56.880 58.000 -0.136 0.000 0.948 209 F CB 1.521 40.420 39.000 -0.168 0.000 1.154 209 F HN 0.480 nan 8.300 nan 0.000 0.439 210 E N 4.785 125.019 120.200 0.056 0.000 2.104 210 E HA 0.270 4.622 4.350 0.004 0.000 0.278 210 E C -1.030 175.598 176.600 0.047 0.000 1.127 210 E CA -0.129 56.298 56.400 0.045 0.000 0.897 210 E CB 0.375 30.096 29.700 0.035 0.000 1.043 210 E HN 0.568 nan 8.360 nan 0.000 0.410 211 L N 5.335 126.570 121.223 0.020 0.000 2.321 211 L HA 0.281 4.623 4.340 0.004 0.000 0.272 211 L C -0.058 176.904 176.870 0.153 0.000 1.050 211 L CA -0.753 54.095 54.840 0.014 0.000 0.893 211 L CB 0.276 42.188 42.059 -0.245 0.000 1.272 211 L HN 0.642 nan 8.230 nan 0.000 0.435 212 N N 2.827 121.597 118.700 0.117 0.000 2.699 212 N HA -0.182 4.560 4.740 0.004 0.000 0.257 212 N C 0.979 176.557 175.510 0.113 0.000 1.077 212 N CA 1.154 54.273 53.050 0.115 0.000 0.702 212 N CB -0.639 37.932 38.487 0.139 0.000 0.886 212 N HN 0.978 nan 8.380 nan 0.000 0.549 213 G N -0.316 108.537 108.800 0.087 0.000 2.353 213 G HA2 -0.373 3.589 3.960 0.004 0.000 0.258 213 G HA3 -0.373 3.589 3.960 0.004 0.000 0.258 213 G C 0.049 175.011 174.900 0.102 0.000 1.013 213 G CA 0.498 45.647 45.100 0.081 0.000 0.622 213 G HN 0.666 nan 8.290 nan 0.000 0.535 214 N N 1.725 120.513 118.700 0.146 0.000 2.444 214 N HA 0.234 4.976 4.740 0.004 0.000 0.271 214 N C -0.799 174.787 175.510 0.127 0.000 1.069 214 N CA -0.311 52.845 53.050 0.177 0.000 0.965 214 N CB 0.593 39.272 38.487 0.320 0.000 1.092 214 N HN 0.188 nan 8.380 nan 0.000 0.476 215 N N 1.651 120.433 118.700 0.136 0.000 2.402 215 N HA 0.138 4.881 4.740 0.004 0.000 0.252 215 N C -0.672 174.895 175.510 0.096 0.000 1.118 215 N CA -0.032 53.093 53.050 0.126 0.000 0.945 215 N CB 1.081 39.685 38.487 0.195 0.000 1.147 215 N HN 0.221 nan 8.380 nan 0.000 0.495 216 V N 2.931 122.826 119.914 -0.032 0.000 2.384 216 V HA 0.296 4.418 4.120 0.004 0.000 0.287 216 V C 0.466 176.396 176.094 -0.274 0.000 1.020 216 V CA -0.853 61.368 62.300 -0.130 0.000 0.850 216 V CB 1.512 33.201 31.823 -0.224 0.000 0.987 216 V HN 0.433 nan 8.190 nan 0.000 0.436 217 R N 4.204 124.360 120.500 -0.572 0.000 2.221 217 R HA 0.561 4.903 4.340 0.004 0.000 0.327 217 R C -1.156 174.712 176.300 -0.721 0.000 1.033 217 R CA -0.094 55.479 56.100 -0.878 0.000 0.887 217 R CB 1.033 30.387 30.300 -1.577 0.000 1.057 217 R HN 0.506 nan 8.270 nan 0.000 0.455 218 V N 4.406 124.087 119.914 -0.389 0.000 2.350 218 V HA 0.689 4.811 4.120 0.004 0.000 0.285 218 V C -0.095 175.876 176.094 -0.205 0.000 1.014 218 V CA -0.829 61.321 62.300 -0.251 0.000 0.831 218 V CB 1.234 33.031 31.823 -0.045 0.000 1.000 218 V HN 0.927 nan 8.190 nan 0.000 0.433 219 A N 4.375 127.058 122.820 -0.230 0.000 2.320 219 A HA 0.869 5.191 4.320 0.004 0.000 0.334 219 A C -0.508 177.089 177.584 0.023 0.000 1.147 219 A CA -0.599 51.407 52.037 -0.053 0.000 0.820 219 A CB 1.662 20.714 19.000 0.086 0.000 1.218 219 A HN 0.796 nan 8.150 nan 0.000 0.482 220 Q N 0.371 120.193 119.800 0.036 0.000 2.359 220 Q HA 0.626 4.968 4.340 0.004 0.000 0.274 220 Q C -1.588 174.435 176.000 0.039 0.000 1.074 220 Q CA -0.737 55.086 55.803 0.033 0.000 0.810 220 Q CB 2.229 30.978 28.738 0.019 0.000 1.342 220 Q HN 1.063 nan 8.270 nan 0.000 0.427 221 V N 0.640 120.573 119.914 0.032 0.000 2.823 221 V HA 0.679 4.801 4.120 0.004 0.000 0.312 221 V C -1.073 175.026 176.094 0.010 0.000 1.072 221 V CA -1.004 61.310 62.300 0.024 0.000 0.937 221 V CB 2.031 33.870 31.823 0.027 0.000 1.013 221 V HN 0.751 nan 8.190 nan 0.000 0.430 222 N N 1.658 120.360 118.700 0.003 0.000 2.456 222 N HA 0.739 5.481 4.740 0.004 0.000 0.288 222 N C -0.339 175.162 175.510 -0.014 0.000 1.059 222 N CA -0.090 52.955 53.050 -0.008 0.000 0.946 222 N CB 1.801 40.280 38.487 -0.014 0.000 1.150 222 N HN 1.041 nan 8.380 nan 0.000 0.479 223 T N -1.185 113.359 114.554 -0.016 0.000 2.864 223 T HA 0.352 4.704 4.350 0.004 0.000 0.299 223 T C 0.641 175.327 174.700 -0.023 0.000 1.166 223 T CA -0.724 61.364 62.100 -0.019 0.000 1.007 223 T CB 0.787 69.647 68.868 -0.013 0.000 1.219 223 T HN 0.160 nan 8.240 nan 0.000 0.506 224 V N -0.326 119.571 119.914 -0.027 0.000 3.649 224 V HA 0.488 4.610 4.120 0.004 0.000 0.275 224 V C 0.170 176.254 176.094 -0.017 0.000 1.281 224 V CA 0.421 62.706 62.300 -0.026 0.000 1.143 224 V CB -0.184 31.617 31.823 -0.035 0.000 0.892 224 V HN 0.741 nan 8.190 nan 0.000 0.441 225 D N -0.643 119.748 120.400 -0.014 0.000 2.333 225 D HA 0.337 4.979 4.640 0.004 0.000 0.225 225 D C 0.617 176.909 176.300 -0.013 0.000 1.345 225 D CA -0.389 53.603 54.000 -0.012 0.000 0.971 225 D CB 1.213 42.002 40.800 -0.017 0.000 1.451 225 D HN 0.088 nan 8.370 nan 0.000 0.561 226 I N 1.847 122.415 120.570 -0.003 0.000 2.163 226 I HA -0.245 3.927 4.170 0.004 0.000 0.243 226 I C 2.471 178.567 176.117 -0.034 0.000 1.085 226 I CA 1.473 62.768 61.300 -0.008 0.000 1.347 226 I CB -0.022 37.995 38.000 0.028 0.000 1.044 226 I HN 0.453 nan 8.210 nan 0.000 0.408 227 A N 0.168 122.969 122.820 -0.031 0.000 1.972 227 A HA -0.266 4.056 4.320 0.004 0.000 0.219 227 A C 2.182 179.742 177.584 -0.040 0.000 1.169 227 A CA 2.033 54.045 52.037 -0.041 0.000 0.635 227 A CB -0.509 18.472 19.000 -0.031 0.000 0.810 227 A HN 0.421 nan 8.150 nan 0.000 0.446 228 E N -0.030 120.152 120.200 -0.032 0.000 2.072 228 E HA -0.101 4.252 4.350 0.004 0.000 0.191 228 E C 1.822 178.402 176.600 -0.032 0.000 0.985 228 E CA 1.477 57.860 56.400 -0.028 0.000 0.801 228 E CB -0.400 29.287 29.700 -0.023 0.000 0.750 228 E HN 0.256 nan 8.360 nan 0.000 0.452 229 V N 0.763 120.655 119.914 -0.036 0.000 2.343 229 V HA -0.232 3.890 4.120 0.004 0.000 0.247 229 V C 2.358 178.419 176.094 -0.056 0.000 1.051 229 V CA 1.681 63.957 62.300 -0.039 0.000 1.036 229 V CB -0.500 31.300 31.823 -0.037 0.000 0.654 229 V HN 0.317 nan 8.190 nan 0.000 0.451 230 L N -0.161 121.014 121.223 -0.079 0.000 2.549 230 L HA -0.067 4.275 4.340 0.004 0.000 0.229 230 L C 2.466 179.295 176.870 -0.068 0.000 1.158 230 L CA 0.642 55.418 54.840 -0.107 0.000 0.842 230 L CB -0.624 41.326 42.059 -0.182 0.000 0.952 230 L HN 0.354 nan 8.230 nan 0.000 0.452 231 E N 1.018 121.189 120.200 -0.047 0.000 2.267 231 E HA -0.184 4.168 4.350 0.004 0.000 0.197 231 E C 1.280 177.863 176.600 -0.029 0.000 0.998 231 E CA 1.051 57.432 56.400 -0.032 0.000 0.830 231 E CB -0.072 29.613 29.700 -0.025 0.000 0.751 231 E HN 0.536 nan 8.360 nan 0.000 0.491 232 R N 0.498 120.978 120.500 -0.034 0.000 2.702 232 R HA 0.128 4.470 4.340 0.004 0.000 0.314 232 R C 1.775 178.054 176.300 -0.035 0.000 1.152 232 R CA -0.129 55.953 56.100 -0.029 0.000 1.097 232 R CB 0.153 30.437 30.300 -0.026 0.000 1.343 232 R HN 0.133 nan 8.270 nan 0.000 0.575 233 Q N 1.180 120.957 119.800 -0.039 0.000 2.096 233 Q HA -0.210 4.132 4.340 0.004 0.000 0.204 233 Q C 1.916 177.899 176.000 -0.028 0.000 0.982 233 Q CA 2.015 57.793 55.803 -0.041 0.000 0.850 233 Q CB 0.017 28.733 28.738 -0.037 0.000 0.901 233 Q HN 0.483 nan 8.270 nan 0.000 0.422 234 A N 1.496 124.304 122.820 -0.020 0.000 1.865 234 A HA -0.276 4.046 4.320 0.004 0.000 0.217 234 A C 1.855 179.424 177.584 -0.024 0.000 1.191 234 A CA 1.877 53.904 52.037 -0.016 0.000 0.623 234 A CB -0.860 18.134 19.000 -0.011 0.000 0.826 234 A HN 0.734 nan 8.150 nan 0.000 0.444 235 E N -0.279 119.906 120.200 -0.025 0.000 2.204 235 E HA -0.104 4.248 4.350 0.004 0.000 0.194 235 E C 1.773 178.348 176.600 -0.042 0.000 0.989 235 E CA 1.182 57.565 56.400 -0.028 0.000 0.824 235 E CB -0.409 29.278 29.700 -0.022 0.000 0.756 235 E HN 0.647 nan 8.360 nan 0.000 0.477 236 I N 1.402 121.943 120.570 -0.048 0.000 2.233 236 I HA -0.187 3.985 4.170 0.004 0.000 0.243 236 I C 2.361 178.417 176.117 -0.101 0.000 1.093 236 I CA 1.238 62.495 61.300 -0.071 0.000 1.380 236 I CB -0.229 37.734 38.000 -0.060 0.000 1.067 236 I HN 0.098 nan 8.210 nan 0.000 0.413 237 E N 1.028 121.184 120.200 -0.073 0.000 2.118 237 E HA -0.239 4.113 4.350 0.004 0.000 0.195 237 E C 2.309 178.863 176.600 -0.077 0.000 0.992 237 E CA 1.342 57.699 56.400 -0.072 0.000 0.804 237 E CB -0.170 29.512 29.700 -0.030 0.000 0.741 237 E HN 0.523 nan 8.360 nan 0.000 0.458 238 A N 1.402 124.187 122.820 -0.058 0.000 1.898 238 A HA -0.068 4.254 4.320 0.004 0.000 0.216 238 A C 2.392 179.939 177.584 -0.062 0.000 1.181 238 A CA 1.553 53.561 52.037 -0.047 0.000 0.620 238 A CB -0.570 18.411 19.000 -0.032 0.000 0.819 238 A HN 0.291 nan 8.150 nan 0.000 0.442 239 A N -0.194 122.578 122.820 -0.079 0.000 1.933 239 A HA -0.062 4.260 4.320 0.004 0.000 0.218 239 A C 2.118 179.610 177.584 -0.153 0.000 1.175 239 A CA 1.488 53.473 52.037 -0.087 0.000 0.628 239 A CB -0.562 18.392 19.000 -0.077 0.000 0.814 239 A HN 0.500 nan 8.150 nan 0.000 0.444 240 I N -0.690 119.725 120.570 -0.259 0.000 2.202 240 I HA -0.246 3.926 4.170 0.004 0.000 0.242 240 I C 2.474 178.475 176.117 -0.193 0.000 1.091 240 I CA 1.622 62.647 61.300 -0.459 0.000 1.368 240 I CB -0.412 37.228 38.000 -0.600 0.000 1.058 240 I HN 0.384 nan 8.210 nan 0.000 0.410 241 E N 0.631 120.772 120.200 -0.099 0.000 2.118 241 E HA -0.295 4.057 4.350 0.004 0.000 0.195 241 E C 2.109 178.707 176.600 -0.003 0.000 0.992 241 E CA 1.306 57.693 56.400 -0.022 0.000 0.804 241 E CB -0.052 29.639 29.700 -0.015 0.000 0.741 241 E HN 0.312 nan 8.360 nan 0.000 0.458 242 K N 0.366 120.755 120.400 -0.019 0.000 2.057 242 K HA -0.095 4.227 4.320 0.004 0.000 0.206 242 K C 2.069 178.677 176.600 0.014 0.000 1.050 242 K CA 1.104 57.388 56.287 -0.005 0.000 0.935 242 K CB -0.059 32.434 32.500 -0.011 0.000 0.715 242 K HN 0.107 nan 8.250 nan 0.000 0.439 243 A N 1.077 123.924 122.820 0.044 0.000 1.930 243 A HA -0.097 4.225 4.320 0.004 0.000 0.217 243 A C 2.039 179.697 177.584 0.123 0.000 1.175 243 A CA 1.218 53.340 52.037 0.140 0.000 0.627 243 A CB -0.504 18.690 19.000 0.324 0.000 0.815 243 A HN 0.319 nan 8.150 nan 0.000 0.443 244 I N -0.247 120.444 120.570 0.202 0.000 2.142 244 I HA -0.299 3.873 4.170 0.004 0.000 0.240 244 I C 3.013 179.141 176.117 0.018 0.000 1.078 244 I CA 1.146 62.563 61.300 0.196 0.000 1.343 244 I CB -0.379 37.751 38.000 0.216 0.000 1.046 244 I HN 0.363 nan 8.210 nan 0.000 0.405 245 A N 0.475 123.303 122.820 0.013 0.000 1.877 245 A HA -0.250 4.073 4.320 0.004 0.000 0.216 245 A C 1.911 179.462 177.584 -0.055 0.000 1.186 245 A CA 2.275 54.304 52.037 -0.013 0.000 0.620 245 A CB -0.633 18.366 19.000 -0.002 0.000 0.822 245 A HN 0.357 nan 8.150 nan 0.000 0.443 246 D N -0.444 119.914 120.400 -0.071 0.000 2.234 246 D HA -0.034 4.608 4.640 0.004 0.000 0.205 246 D C 1.244 177.452 176.300 -0.153 0.000 0.962 246 D CA 0.839 54.788 54.000 -0.085 0.000 0.855 246 D CB -0.147 40.620 40.800 -0.055 0.000 0.951 246 D HN 0.494 nan 8.370 nan 0.000 0.500 247 N N -0.719 117.799 118.700 -0.304 0.000 2.197 247 N HA 0.108 4.850 4.740 0.004 0.000 0.201 247 N C 0.877 176.105 175.510 -0.470 0.000 1.148 247 N CA 0.565 53.322 53.050 -0.490 0.000 0.883 247 N CB 1.710 39.619 38.487 -0.963 0.000 1.012 247 N HN 0.099 nan 8.380 nan 0.000 0.507 248 G N 1.489 110.109 108.800 -0.300 0.000 2.198 248 G HA2 -0.292 3.670 3.960 0.004 0.000 0.257 248 G HA3 -0.292 3.670 3.960 0.004 0.000 0.257 248 G C -0.379 174.516 174.900 -0.009 0.000 1.042 248 G CA -0.125 44.907 45.100 -0.113 0.000 0.791 248 G HN 0.431 nan 8.290 nan 0.000 0.502 249 Y N 0.647 120.998 120.300 0.084 0.000 2.425 249 Y HA 0.267 4.818 4.550 0.002 0.000 0.331 249 Y C 2.091 178.057 175.900 0.111 0.000 1.157 249 Y CA -0.233 57.925 58.100 0.096 0.000 1.372 249 Y CB 0.989 39.528 38.460 0.132 0.000 1.253 249 Y HN 0.293 nan 8.280 nan 0.000 0.536 250 S N 0.365 116.234 115.700 0.281 0.000 2.387 250 S HA -0.046 4.426 4.470 0.004 0.000 0.226 250 S C -0.285 174.463 174.600 0.246 0.000 1.026 250 S CA 0.877 59.214 58.200 0.227 0.000 0.972 250 S CB -0.103 63.233 63.200 0.225 0.000 0.814 250 S HN 0.724 nan 8.310 nan 0.000 0.477 251 D N -1.025 119.533 120.400 0.264 0.000 2.570 251 D HA 0.652 5.294 4.640 0.004 0.000 0.244 251 D C -1.839 174.600 176.300 0.231 0.000 1.178 251 D CA -0.536 53.618 54.000 0.257 0.000 0.881 251 D CB 1.512 42.475 40.800 0.272 0.000 1.453 251 D HN 0.149 nan 8.370 nan 0.000 0.447 252 F N 1.303 121.311 119.950 0.097 0.000 2.562 252 F HA 0.530 5.058 4.527 0.002 0.000 0.319 252 F C -1.653 174.182 175.800 0.058 0.000 1.154 252 F CA -0.666 57.358 58.000 0.039 0.000 0.931 252 F CB 1.465 40.510 39.000 0.075 0.000 1.198 252 F HN 0.140 nan 8.300 nan 0.000 0.444 253 V N 7.237 127.188 119.914 0.061 0.000 2.378 253 V HA 0.414 4.536 4.120 0.004 0.000 0.288 253 V C -0.861 175.320 176.094 0.145 0.000 1.016 253 V CA -0.728 61.662 62.300 0.151 0.000 0.840 253 V CB 1.409 33.278 31.823 0.077 0.000 0.994 253 V HN 0.616 nan 8.190 nan 0.000 0.431 254 L N 6.661 128.052 121.223 0.279 0.000 2.287 254 L HA 0.638 4.981 4.340 0.004 0.000 0.287 254 L C -0.214 176.717 176.870 0.102 0.000 1.022 254 L CA -0.003 54.976 54.840 0.231 0.000 0.814 254 L CB 1.337 43.564 42.059 0.280 0.000 1.217 254 L HN 0.626 nan 8.230 nan 0.000 0.420 255 M N 6.606 126.236 119.600 0.051 0.000 2.108 255 M HA 0.401 4.883 4.480 0.004 0.000 0.354 255 M C -0.749 175.557 176.300 0.011 0.000 1.229 255 M CA 0.029 55.331 55.300 0.002 0.000 1.081 255 M CB 1.001 33.585 32.600 -0.026 0.000 1.606 255 M HN 0.467 nan 8.290 nan 0.000 0.467 256 I N 3.202 123.773 120.570 0.000 0.000 2.347 256 I HA 0.214 4.386 4.170 0.004 0.000 0.283 256 I C -0.197 175.916 176.117 -0.006 0.000 1.058 256 I CA -0.277 61.023 61.300 -0.000 0.000 1.202 256 I CB 0.929 38.925 38.000 -0.007 0.000 1.386 256 I HN 0.572 nan 8.210 nan 0.000 0.475 257 T N 4.029 118.578 114.554 -0.009 0.000 2.738 257 T HA 0.077 4.429 4.350 0.004 0.000 0.298 257 T C -0.023 174.674 174.700 -0.005 0.000 0.962 257 T CA -0.322 61.769 62.100 -0.015 0.000 0.972 257 T CB 0.501 69.358 68.868 -0.018 0.000 0.928 257 T HN 0.390 nan 8.240 nan 0.000 0.474 258 D N 3.372 123.776 120.400 0.007 0.000 2.346 258 D HA 0.023 4.665 4.640 0.004 0.000 0.260 258 D C 1.405 177.706 176.300 0.000 0.000 1.252 258 D CA -0.615 53.392 54.000 0.013 0.000 0.895 258 D CB 0.466 41.295 40.800 0.048 0.000 1.097 258 D HN 0.626 nan 8.370 nan 0.000 0.489 259 I N 1.667 122.230 120.570 -0.013 0.000 2.928 259 I HA -0.023 4.149 4.170 0.004 0.000 0.266 259 I C 1.660 177.763 176.117 -0.023 0.000 1.234 259 I CA 0.315 61.601 61.300 -0.024 0.000 1.483 259 I CB 0.002 37.977 38.000 -0.040 0.000 1.097 259 I HN 0.272 nan 8.210 nan 0.000 0.455 260 I N 1.527 122.088 120.570 -0.015 0.000 2.400 260 I HA -0.075 4.097 4.170 0.004 0.000 0.248 260 I C 1.592 177.710 176.117 0.001 0.000 1.109 260 I CA 0.936 62.228 61.300 -0.014 0.000 1.425 260 I CB -0.239 37.752 38.000 -0.015 0.000 1.094 260 I HN 0.296 nan 8.210 nan 0.000 0.425 261 N N 0.246 118.955 118.700 0.016 0.000 2.236 261 N HA 0.048 4.791 4.740 0.004 0.000 0.196 261 N C -0.070 175.461 175.510 0.034 0.000 1.114 261 N CA 0.292 53.362 53.050 0.033 0.000 0.859 261 N CB 0.616 39.139 38.487 0.060 0.000 0.982 261 N HN 0.033 nan 8.380 nan 0.000 0.493 262 S N 1.379 117.088 115.700 0.016 0.000 3.697 262 S HA -0.133 4.339 4.470 0.004 0.000 0.388 262 S C -0.452 174.141 174.600 -0.012 0.000 0.941 262 S CA 0.306 58.505 58.200 -0.001 0.000 1.247 262 S CB -1.467 61.730 63.200 -0.004 0.000 0.904 262 S HN 0.424 nan 8.310 nan 0.000 0.518 263 N N 0.047 118.740 118.700 -0.011 0.000 2.455 263 N HA 0.680 5.422 4.740 0.004 0.000 0.278 263 N C -0.935 174.512 175.510 -0.105 0.000 1.291 263 N CA -0.706 52.285 53.050 -0.097 0.000 0.780 263 N CB 2.153 40.625 38.487 -0.026 0.000 1.520 263 N HN 0.202 nan 8.380 nan 0.000 0.486 264 S N 0.049 115.619 115.700 -0.217 0.000 2.568 264 S HA 0.350 4.822 4.470 0.004 0.000 0.293 264 S C -0.617 173.904 174.600 -0.132 0.000 1.089 264 S CA -0.580 57.540 58.200 -0.133 0.000 0.945 264 S CB 2.382 65.500 63.200 -0.136 0.000 1.077 264 S HN 0.519 nan 8.310 nan 0.000 0.485 265 E N 1.573 121.768 120.200 -0.009 0.000 2.266 265 E HA 0.415 4.767 4.350 0.004 0.000 0.277 265 E C -1.051 175.547 176.600 -0.003 0.000 1.018 265 E CA -0.396 56.026 56.400 0.037 0.000 0.840 265 E CB 0.476 30.212 29.700 0.061 0.000 1.082 265 E HN 0.305 nan 8.360 nan 0.000 0.395 266 I N 5.255 125.829 120.570 0.006 0.000 2.339 266 I HA 0.293 4.465 4.170 0.004 0.000 0.290 266 I C -0.631 175.527 176.117 0.069 0.000 0.994 266 I CA -0.648 60.671 61.300 0.031 0.000 1.191 266 I CB 0.902 38.958 38.000 0.092 0.000 1.343 266 I HN 0.576 nan 8.210 nan 0.000 0.458 267 L N 6.726 128.008 121.223 0.098 0.000 2.298 267 L HA 0.801 5.144 4.340 0.004 0.000 0.284 267 L C -0.413 176.556 176.870 0.166 0.000 1.013 267 L CA -0.137 54.777 54.840 0.124 0.000 0.824 267 L CB 1.255 43.359 42.059 0.075 0.000 1.221 267 L HN 0.733 nan 8.230 nan 0.000 0.418 268 A N 6.203 129.123 122.820 0.167 0.000 2.414 268 A HA 0.869 5.191 4.320 0.004 0.000 0.306 268 A C -1.200 176.490 177.584 0.175 0.000 1.054 268 A CA -0.491 51.672 52.037 0.210 0.000 0.724 268 A CB 1.403 20.549 19.000 0.244 0.000 1.267 268 A HN 0.658 nan 8.150 nan 0.000 0.418 269 I N 1.038 121.729 120.570 0.200 0.000 2.644 269 I HA 0.675 4.848 4.170 0.004 0.000 0.291 269 I C 0.350 176.583 176.117 0.193 0.000 1.180 269 I CA 0.066 61.461 61.300 0.158 0.000 1.040 269 I CB 2.564 40.628 38.000 0.107 0.000 1.255 269 I HN 1.186 nan 8.210 nan 0.000 0.422 270 G N 2.632 111.529 108.800 0.160 0.000 2.351 270 G HA2 0.040 4.003 3.960 0.004 0.000 0.279 270 G HA3 0.040 4.003 3.960 0.004 0.000 0.279 270 G C -0.111 174.868 174.900 0.132 0.000 1.297 270 G CA -0.173 45.026 45.100 0.165 0.000 0.886 270 G HN 0.384 nan 8.290 nan 0.000 0.493 271 S N 0.347 116.126 115.700 0.131 0.000 2.522 271 S HA 0.097 4.569 4.470 0.004 0.000 0.227 271 S C 0.779 175.414 174.600 0.059 0.000 0.986 271 S CA 0.617 58.870 58.200 0.088 0.000 0.929 271 S CB -0.103 63.147 63.200 0.083 0.000 0.769 271 S HN 0.453 nan 8.310 nan 0.000 0.529 272 N N 0.793 119.544 118.700 0.085 0.000 2.679 272 N HA 0.261 5.004 4.740 0.004 0.000 0.302 272 N C 0.003 175.545 175.510 0.052 0.000 1.941 272 N CA -0.095 52.951 53.050 -0.006 0.000 0.875 272 N CB 0.750 39.132 38.487 -0.176 0.000 1.278 272 N HN 0.210 nan 8.380 nan 0.000 0.490 273 M N 0.209 119.857 119.600 0.081 0.000 2.349 273 M HA -0.074 4.408 4.480 0.004 0.000 0.266 273 M C 1.725 178.088 176.300 0.104 0.000 1.076 273 M CA 1.075 56.451 55.300 0.126 0.000 1.126 273 M CB -0.600 32.072 32.600 0.120 0.000 1.392 273 M HN 0.268 nan 8.290 nan 0.000 0.440 274 D N 0.832 121.256 120.400 0.040 0.000 2.123 274 D HA -0.229 4.413 4.640 0.004 0.000 0.196 274 D C 1.537 177.832 176.300 -0.008 0.000 0.992 274 D CA 1.503 55.512 54.000 0.016 0.000 0.833 274 D CB -0.471 40.319 40.800 -0.018 0.000 0.954 274 D HN 0.302 nan 8.370 nan 0.000 0.455 275 K N 0.258 120.619 120.400 -0.064 0.000 2.155 275 K HA 0.007 4.329 4.320 0.004 0.000 0.203 275 K C 2.363 178.986 176.600 0.037 0.000 1.052 275 K CA 0.528 56.762 56.287 -0.088 0.000 0.948 275 K CB 0.107 32.389 32.500 -0.364 0.000 0.728 275 K HN 0.025 nan 8.250 nan 0.000 0.448 276 V N 1.420 121.427 119.914 0.156 0.000 2.261 276 V HA -0.253 3.869 4.120 0.004 0.000 0.246 276 V C 1.937 178.138 176.094 0.178 0.000 1.047 276 V CA 1.817 64.249 62.300 0.221 0.000 1.015 276 V CB -0.395 31.654 31.823 0.377 0.000 0.642 276 V HN 0.309 nan 8.190 nan 0.000 0.446 277 E N 0.149 120.500 120.200 0.253 0.000 2.118 277 E HA -0.211 4.142 4.350 0.004 0.000 0.195 277 E C 2.267 178.875 176.600 0.013 0.000 0.992 277 E CA 1.380 57.942 56.400 0.269 0.000 0.804 277 E CB -0.336 29.524 29.700 0.266 0.000 0.741 277 E HN 0.606 nan 8.360 nan 0.000 0.458 278 A N 0.944 123.739 122.820 -0.041 0.000 1.969 278 A HA -0.029 4.293 4.320 0.004 0.000 0.218 278 A C 2.315 179.764 177.584 -0.224 0.000 1.169 278 A CA 1.384 53.361 52.037 -0.101 0.000 0.635 278 A CB -0.451 18.501 19.000 -0.079 0.000 0.810 278 A HN 0.299 nan 8.150 nan 0.000 0.445 279 A N -1.369 121.222 122.820 -0.382 0.000 1.969 279 A HA 0.084 4.406 4.320 0.004 0.000 0.218 279 A C 1.584 178.632 177.584 -0.892 0.000 1.169 279 A CA 1.318 52.924 52.037 -0.718 0.000 0.635 279 A CB -0.531 17.824 19.000 -1.075 0.000 0.810 279 A HN 0.545 nan 8.150 nan 0.000 0.445 280 F N -1.594 118.095 119.950 -0.436 0.000 2.706 280 F HA 0.280 4.807 4.527 0.001 0.000 0.313 280 F C 0.870 176.396 175.800 -0.457 0.000 1.096 280 F CA -0.005 57.626 58.000 -0.614 0.000 1.219 280 F CB -0.011 38.259 39.000 -1.217 0.000 1.051 280 F HN 0.312 nan 8.300 nan 0.000 0.568 281 N N 1.804 120.409 118.700 -0.158 0.000 2.735 281 N HA -0.238 4.504 4.740 0.004 0.000 0.248 281 N C -0.892 174.687 175.510 0.115 0.000 1.083 281 N CA 0.358 53.398 53.050 -0.017 0.000 0.703 281 N CB -0.841 37.649 38.487 0.006 0.000 1.005 281 N HN 0.323 nan 8.380 nan 0.000 0.550 282 F N -1.743 118.280 119.950 0.121 0.000 2.631 282 F HA 0.788 5.314 4.527 -0.000 0.000 0.328 282 F C -0.495 175.353 175.800 0.080 0.000 1.067 282 F CA -1.666 56.396 58.000 0.103 0.000 0.969 282 F CB 0.559 39.627 39.000 0.114 0.000 1.332 282 F HN -0.240 nan 8.300 nan 0.000 0.490 283 V N 2.918 123.009 119.914 0.295 0.000 2.384 283 V HA 0.349 4.471 4.120 0.004 0.000 0.287 283 V C -0.008 176.045 176.094 -0.068 0.000 1.020 283 V CA -0.786 61.592 62.300 0.130 0.000 0.850 283 V CB 1.259 33.121 31.823 0.065 0.000 0.987 283 V HN 0.679 nan 8.190 nan 0.000 0.436 284 L N 5.310 126.484 121.223 -0.082 0.000 2.433 284 L HA 0.317 4.659 4.340 0.004 0.000 0.275 284 L C 0.450 177.226 176.870 -0.158 0.000 1.128 284 L CA 0.146 54.865 54.840 -0.202 0.000 0.875 284 L CB 0.168 42.172 42.059 -0.091 0.000 1.171 284 L HN 0.599 nan 8.230 nan 0.000 0.463 285 E N 4.983 125.033 120.200 -0.249 0.000 2.113 285 E HA 0.111 4.463 4.350 0.004 0.000 0.273 285 E C -0.106 176.310 176.600 -0.306 0.000 0.924 285 E CA -0.341 55.925 56.400 -0.224 0.000 0.764 285 E CB 1.334 30.907 29.700 -0.213 0.000 1.104 285 E HN 0.560 nan 8.360 nan 0.000 0.406 286 N N 3.805 122.415 118.700 -0.151 0.000 2.780 286 N HA -0.193 4.549 4.740 0.004 0.000 0.248 286 N C -0.580 174.924 175.510 -0.010 0.000 1.102 286 N CA 0.466 53.470 53.050 -0.076 0.000 0.697 286 N CB -0.637 37.814 38.487 -0.061 0.000 1.028 286 N HN 0.683 nan 8.380 nan 0.000 0.554 287 N N -2.111 116.576 118.700 -0.023 0.000 2.828 287 N HA -0.250 4.493 4.740 0.004 0.000 0.248 287 N C -0.238 175.320 175.510 0.079 0.000 1.044 287 N CA 2.115 55.188 53.050 0.039 0.000 0.851 287 N CB -1.696 36.837 38.487 0.076 0.000 1.136 287 N HN 0.950 nan 8.380 nan 0.000 0.572 288 H N -2.888 116.138 119.070 -0.074 0.000 3.008 288 H HA 0.899 5.459 4.556 0.007 0.000 0.354 288 H C -0.796 174.391 175.328 -0.234 0.000 1.252 288 H CA -0.308 55.664 56.048 -0.126 0.000 1.117 288 H CB 1.585 31.306 29.762 -0.067 0.000 1.857 288 H HN 0.225 nan 8.280 nan 0.000 0.547 289 A N 1.282 123.948 122.820 -0.257 0.000 2.610 289 A HA 0.502 4.824 4.320 0.004 0.000 0.291 289 A C -1.959 175.559 177.584 -0.109 0.000 1.086 289 A CA -0.846 50.961 52.037 -0.383 0.000 0.677 289 A CB 1.095 19.431 19.000 -1.108 0.000 1.278 289 A HN 0.694 nan 8.150 nan 0.000 0.414 290 F N 0.752 120.645 119.950 -0.094 0.000 2.394 290 F HA 0.654 5.182 4.527 0.002 0.000 0.340 290 F C -0.504 175.373 175.800 0.127 0.000 1.105 290 F CA -0.618 57.396 58.000 0.023 0.000 1.124 290 F CB 1.215 40.232 39.000 0.028 0.000 1.145 290 F HN 0.418 nan 8.300 nan 0.000 0.505 291 L N 6.700 127.537 121.223 -0.643 0.000 2.417 291 L HA 0.556 4.898 4.340 0.004 0.000 0.259 291 L C -0.416 176.002 176.870 -0.753 0.000 1.023 291 L CA -0.489 54.070 54.840 -0.469 0.000 0.901 291 L CB 0.431 42.292 42.059 -0.329 0.000 1.227 291 L HN 0.732 nan 8.230 nan 0.000 0.454 292 A N 2.961 125.351 122.820 -0.717 0.000 2.540 292 A HA 0.468 4.790 4.320 0.004 0.000 0.239 292 A C 1.497 178.952 177.584 -0.214 0.000 1.061 292 A CA 0.805 52.590 52.037 -0.420 0.000 0.758 292 A CB -0.350 18.625 19.000 -0.042 0.000 0.991 292 A HN 1.879 nan 8.150 nan 0.000 0.502 293 G N 0.928 109.645 108.800 -0.140 0.000 2.267 293 G HA2 0.090 4.053 3.960 0.004 0.000 0.257 293 G HA3 0.090 4.053 3.960 0.004 0.000 0.257 293 G C 0.643 175.488 174.900 -0.091 0.000 0.998 293 G CA 0.518 45.571 45.100 -0.078 0.000 0.620 293 G HN 2.293 nan 8.290 nan 0.000 0.529 294 A N 0.283 123.015 122.820 -0.147 0.000 2.396 294 A HA 0.710 5.032 4.320 0.004 0.000 0.279 294 A C 1.372 178.898 177.584 -0.097 0.000 1.165 294 A CA 0.892 52.851 52.037 -0.130 0.000 0.824 294 A CB 0.693 19.575 19.000 -0.196 0.000 1.100 294 A HN 1.700 nan 8.150 nan 0.000 0.516 295 V N 0.018 119.896 119.914 -0.060 0.000 3.408 295 V HA 0.315 4.437 4.120 0.004 0.000 0.263 295 V C 0.618 176.698 176.094 -0.022 0.000 1.503 295 V CA 0.751 63.028 62.300 -0.038 0.000 1.046 295 V CB -0.308 31.501 31.823 -0.023 0.000 0.851 295 V HN 0.725 nan 8.190 nan 0.000 0.435 296 S N 1.130 116.818 115.700 -0.021 0.000 2.433 296 S HA 0.486 4.958 4.470 0.004 0.000 0.310 296 S C 0.838 175.428 174.600 -0.018 0.000 1.097 296 S CA -0.292 57.904 58.200 -0.005 0.000 1.103 296 S CB 1.634 64.837 63.200 0.005 0.000 0.992 296 S HN 0.519 nan 8.310 nan 0.000 0.469 297 R N 4.269 124.762 120.500 -0.012 0.000 2.066 297 R HA -0.031 4.311 4.340 0.004 0.000 0.232 297 R C 2.056 178.315 176.300 -0.068 0.000 1.131 297 R CA 1.910 57.988 56.100 -0.037 0.000 0.955 297 R CB -0.280 30.013 30.300 -0.012 0.000 0.851 297 R HN 0.768 nan 8.270 nan 0.000 0.432 298 K N 0.002 120.383 120.400 -0.033 0.000 2.288 298 K HA -0.052 4.270 4.320 0.004 0.000 0.201 298 K C 1.362 177.931 176.600 -0.051 0.000 1.048 298 K CA 1.152 57.409 56.287 -0.051 0.000 0.956 298 K CB 0.211 32.721 32.500 0.017 0.000 0.746 298 K HN 0.115 nan 8.250 nan 0.000 0.461 299 K N 0.131 120.515 120.400 -0.027 0.000 2.335 299 K HA 0.072 4.394 4.320 0.004 0.000 0.195 299 K C 1.399 177.989 176.600 -0.016 0.000 1.058 299 K CA 0.488 56.763 56.287 -0.019 0.000 0.988 299 K CB 0.567 33.066 32.500 -0.002 0.000 0.880 299 K HN 0.221 nan 8.250 nan 0.000 0.513 300 Q N -0.318 119.476 119.800 -0.010 0.000 2.214 300 Q HA 0.133 4.475 4.340 0.004 0.000 0.229 300 Q C 1.233 177.291 176.000 0.096 0.000 0.835 300 Q CA -0.046 55.769 55.803 0.021 0.000 0.953 300 Q CB 1.382 30.113 28.738 -0.011 0.000 1.131 300 Q HN -0.047 nan 8.270 nan 0.000 0.501 301 V N -1.341 118.606 119.914 0.056 0.000 3.029 301 V HA -0.016 4.106 4.120 0.004 0.000 0.230 301 V C 1.722 177.834 176.094 0.031 0.000 1.254 301 V CA 0.399 62.798 62.300 0.164 0.000 1.276 301 V CB 0.531 32.370 31.823 0.027 0.000 1.080 301 V HN 0.005 nan 8.190 nan 0.000 0.495 302 V N 1.274 121.083 119.914 -0.175 0.000 2.307 302 V HA -0.097 4.025 4.120 0.004 0.000 0.245 302 V C -0.274 175.656 176.094 -0.272 0.000 1.045 302 V CA 2.588 64.663 62.300 -0.375 0.000 1.024 302 V CB -1.610 29.769 31.823 -0.740 0.000 0.651 302 V HN 0.472 nan 8.190 nan 0.000 0.449 303 P HA -0.123 nan 4.420 nan 0.000 0.217 303 P C 1.566 178.780 177.300 -0.144 0.000 1.150 303 P CA 1.092 64.110 63.100 -0.137 0.000 0.832 303 P CB -0.003 31.643 31.700 -0.091 0.000 0.787 304 Q N -0.756 118.946 119.800 -0.162 0.000 2.079 304 Q HA -0.061 4.281 4.340 0.004 0.000 0.200 304 Q C 2.142 177.941 176.000 -0.335 0.000 0.974 304 Q CA 1.269 56.912 55.803 -0.266 0.000 0.840 304 Q CB -1.066 27.463 28.738 -0.348 0.000 0.898 304 Q HN 0.245 nan 8.270 nan 0.000 0.430 305 L N -0.504 120.536 121.223 -0.306 0.000 2.109 305 L HA -0.131 4.211 4.340 0.004 0.000 0.207 305 L C 2.138 178.929 176.870 -0.131 0.000 1.086 305 L CA 1.209 55.911 54.840 -0.229 0.000 0.760 305 L CB -0.642 41.250 42.059 -0.278 0.000 0.910 305 L HN 0.260 nan 8.230 nan 0.000 0.437 306 T N -0.664 113.788 114.554 -0.169 0.000 2.635 306 T HA -0.188 4.164 4.350 0.004 0.000 0.267 306 T C 1.802 176.496 174.700 -0.009 0.000 1.040 306 T CA 1.386 63.430 62.100 -0.093 0.000 1.156 306 T CB -0.127 68.676 68.868 -0.109 0.000 0.863 306 T HN 0.262 nan 8.240 nan 0.000 0.430 307 E N 0.841 121.013 120.200 -0.047 0.000 2.072 307 E HA -0.065 4.287 4.350 0.004 0.000 0.191 307 E C 2.531 179.122 176.600 -0.015 0.000 0.985 307 E CA 0.863 57.242 56.400 -0.035 0.000 0.801 307 E CB -0.715 28.947 29.700 -0.064 0.000 0.750 307 E HN 0.396 nan 8.360 nan 0.000 0.452 308 S N -0.119 115.566 115.700 -0.025 0.000 2.368 308 S HA -0.124 4.348 4.470 0.004 0.000 0.225 308 S C 1.522 176.158 174.600 0.060 0.000 1.030 308 S CA 0.602 58.795 58.200 -0.011 0.000 0.999 308 S CB -0.259 62.906 63.200 -0.058 0.000 0.844 308 S HN 0.119 nan 8.310 nan 0.000 0.459 309 F N 1.933 121.832 119.950 -0.084 0.000 2.722 309 F HA 0.254 4.786 4.527 0.007 0.000 0.298 309 F C 1.357 177.136 175.800 -0.035 0.000 1.175 309 F CA 0.352 58.323 58.000 -0.049 0.000 1.462 309 F CB -0.037 38.941 39.000 -0.037 0.000 1.111 309 F HN 0.237 nan 8.300 nan 0.000 0.592 310 N N -0.022 118.725 118.700 0.079 0.000 2.451 310 N HA 0.456 5.198 4.740 0.004 0.000 0.271 310 N C -0.115 175.394 175.510 -0.001 0.000 1.410 310 N CA 0.791 53.863 53.050 0.037 0.000 0.884 310 N CB 0.677 39.189 38.487 0.041 0.000 1.332 310 N HN 0.068 nan 8.380 nan 0.000 0.498 311 A N 0.000 122.806 122.820 -0.023 0.000 2.254 311 A HA 0.000 4.322 4.320 0.004 0.000 0.244 311 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 311 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486