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 1ods_1_B DATA FIRST_RESID 2 DATA SEQUENCE QLFDLPLDQL QTYKPEKTAP KDFSEFWKLS LEELAKVQAE PDLQPVDYPA DATA SEQUENCE DGVKVYRLTY KSFGNARITG WYAVPDKEGP HPAIVKYHGY NASYDGEIHE DATA SEQUENCE MVNWALHGYA TFGMLVRGQQ SSEDTSISPH GHALGWMTKG ILDKDTYYYR DATA SEQUENCE GVYLDAVRAL EVISSFDEVD ETRIGVTGGS QGGGLTIAAA ALSDIPKAAV DATA SEQUENCE ADYPYLSNFE RAIDVALEEP YLEINSFFRR NGSPETEVQA MKTLSYFDIM DATA SEQUENCE NLAYRVKVPV LMSIGLIDKV TPPSTVFAAY NHLETKKELK VYRYFGHEYI DATA SEQUENCE PAFQTEKLAF FKQHLK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.086 176.000 0.143 0.000 1.003 2 Q CA 0.000 55.852 55.803 0.083 0.000 1.022 2 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 3 L N 2.983 124.278 121.223 0.119 0.000 2.529 3 L HA 0.118 4.458 4.340 -0.000 0.000 0.287 3 L C 0.985 177.993 176.870 0.229 0.000 1.241 3 L CA 1.564 56.481 54.840 0.128 0.000 0.857 3 L CB -0.499 41.574 42.059 0.023 0.000 1.113 3 L HN 0.879 nan 8.230 nan 0.000 0.504 4 F N -2.040 117.897 119.950 -0.020 0.000 2.764 4 F HA 0.301 4.828 4.527 -0.000 0.000 0.393 4 F C 0.557 176.337 175.800 -0.034 0.000 0.854 4 F CA -0.545 57.443 58.000 -0.020 0.000 1.003 4 F CB -0.033 38.962 39.000 -0.007 0.000 1.085 4 F HN 0.381 nan 8.300 nan 0.000 0.592 5 D N 1.880 121.615 120.400 -1.108 0.000 2.376 5 D HA 0.305 4.945 4.640 -0.000 0.000 0.281 5 D C 0.302 176.347 176.300 -0.424 0.000 1.215 5 D CA -0.112 53.384 54.000 -0.841 0.000 1.062 5 D CB 0.603 40.863 40.800 -0.900 0.000 1.124 5 D HN 0.134 nan 8.370 nan 0.000 0.550 6 L N 1.125 122.121 121.223 -0.379 0.000 2.506 6 L HA 0.130 4.470 4.340 -0.000 0.000 0.281 6 L C -1.739 174.967 176.870 -0.273 0.000 1.228 6 L CA -1.262 53.396 54.840 -0.303 0.000 0.850 6 L CB -0.150 41.701 42.059 -0.346 0.000 1.110 6 L HN 0.286 nan 8.230 nan 0.000 0.496 7 P HA -0.038 nan 4.420 nan 0.000 0.270 7 P C 0.513 177.682 177.300 -0.219 0.000 1.223 7 P CA -0.495 62.499 63.100 -0.178 0.000 0.785 7 P CB 0.552 32.175 31.700 -0.127 0.000 0.923 8 L N 2.561 123.667 121.223 -0.195 0.000 2.013 8 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 8 L C 1.821 178.554 176.870 -0.229 0.000 1.073 8 L CA 2.274 56.977 54.840 -0.228 0.000 0.753 8 L CB -1.453 40.525 42.059 -0.136 0.000 0.890 8 L HN 0.508 nan 8.230 nan 0.000 0.432 9 D N -1.524 118.786 120.400 -0.150 0.000 2.182 9 D HA -0.277 4.363 4.640 -0.000 0.000 0.201 9 D C 1.760 177.982 176.300 -0.130 0.000 0.986 9 D CA 1.637 55.569 54.000 -0.114 0.000 0.847 9 D CB -0.435 40.319 40.800 -0.076 0.000 0.942 9 D HN 0.621 nan 8.370 nan 0.000 0.467 10 Q N -0.033 119.671 119.800 -0.161 0.000 2.212 10 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 10 Q C 2.747 178.625 176.000 -0.205 0.000 0.950 10 Q CA 0.254 55.966 55.803 -0.150 0.000 0.863 10 Q CB 0.117 28.765 28.738 -0.151 0.000 0.944 10 Q HN 0.336 nan 8.270 nan 0.000 0.465 11 L N 0.759 121.745 121.223 -0.394 0.000 2.012 11 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 11 L C 2.419 178.940 176.870 -0.581 0.000 1.073 11 L CA 1.477 55.894 54.840 -0.704 0.000 0.748 11 L CB -0.467 40.733 42.059 -1.432 0.000 0.891 11 L HN 0.273 nan 8.230 nan 0.000 0.431 12 Q N -0.777 118.773 119.800 -0.417 0.000 2.234 12 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 12 Q C 1.858 177.905 176.000 0.078 0.000 0.980 12 Q CA 1.998 57.779 55.803 -0.037 0.000 0.869 12 Q CB -0.135 28.605 28.738 0.004 0.000 0.912 12 Q HN 0.652 nan 8.270 nan 0.000 0.436 13 T N -3.889 110.677 114.554 0.021 0.000 3.054 13 T HA 0.023 4.373 4.350 -0.000 0.000 0.255 13 T C -0.003 174.741 174.700 0.074 0.000 1.035 13 T CA -0.502 61.622 62.100 0.041 0.000 0.941 13 T CB -0.069 68.806 68.868 0.011 0.000 1.026 13 T HN 0.121 nan 8.240 nan 0.000 0.533 14 Y N 2.879 123.158 120.300 -0.034 0.000 2.587 14 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 14 Y C 0.296 176.208 175.900 0.020 0.000 1.061 14 Y CA -0.958 57.133 58.100 -0.016 0.000 1.370 14 Y CB 0.162 38.601 38.460 -0.035 0.000 1.163 14 Y HN 0.117 nan 8.280 nan 0.000 0.527 15 K N 8.623 128.754 120.400 -0.448 0.000 2.895 15 K HA 0.343 4.663 4.320 -0.000 0.000 0.191 15 K C -2.893 173.484 176.600 -0.372 0.000 1.117 15 K CA -1.832 54.188 56.287 -0.446 0.000 0.988 15 K CB 0.639 32.921 32.500 -0.363 0.000 1.181 15 K HN 0.398 nan 8.250 nan 0.000 0.598 16 P HA -0.021 nan 4.420 nan 0.000 0.267 16 P C -0.546 176.753 177.300 -0.001 0.000 1.200 16 P CA -0.036 62.936 63.100 -0.214 0.000 0.772 16 P CB 0.552 32.127 31.700 -0.210 0.000 0.855 17 E N 1.945 122.131 120.200 -0.024 0.000 2.414 17 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 17 E C 0.162 176.729 176.600 -0.056 0.000 1.000 17 E CA 0.197 56.589 56.400 -0.014 0.000 0.914 17 E CB 0.361 30.040 29.700 -0.035 0.000 0.948 17 E HN 0.331 nan 8.360 nan 0.000 0.444 18 K N 0.932 121.276 120.400 -0.093 0.000 2.485 18 K HA -0.004 4.316 4.320 -0.000 0.000 0.277 18 K C 1.075 177.561 176.600 -0.191 0.000 0.990 18 K CA 0.490 56.639 56.287 -0.230 0.000 0.994 18 K CB 0.269 32.596 32.500 -0.288 0.000 0.906 18 K HN 0.557 nan 8.250 nan 0.000 0.488 19 T N -1.804 112.626 114.554 -0.206 0.000 3.092 19 T HA 0.204 4.554 4.350 -0.000 0.000 0.258 19 T C 0.573 175.140 174.700 -0.221 0.000 1.031 19 T CA -0.545 61.459 62.100 -0.161 0.000 0.925 19 T CB 0.353 69.166 68.868 -0.093 0.000 1.036 19 T HN 0.516 nan 8.240 nan 0.000 0.544 20 A N 3.320 125.941 122.820 -0.331 0.000 2.548 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.247 20 A C -2.046 175.392 177.584 -0.244 0.000 1.067 20 A CA -0.929 50.857 52.037 -0.418 0.000 0.757 20 A CB -0.355 18.146 19.000 -0.832 0.000 0.996 20 A HN 0.354 nan 8.150 nan 0.000 0.504 21 P HA 0.181 nan 4.420 nan 0.000 0.274 21 P C 0.648 177.963 177.300 0.024 0.000 1.246 21 P CA -0.581 62.450 63.100 -0.116 0.000 0.795 21 P CB 0.542 32.134 31.700 -0.179 0.000 1.006 22 K N 1.058 121.482 120.400 0.040 0.000 2.211 22 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 22 K C 0.842 177.524 176.600 0.137 0.000 1.047 22 K CA 1.490 57.818 56.287 0.069 0.000 0.935 22 K CB -0.741 31.786 32.500 0.045 0.000 0.728 22 K HN 0.615 nan 8.250 nan 0.000 0.452 23 D N -0.786 119.724 120.400 0.183 0.000 2.358 23 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 23 D C 1.426 177.937 176.300 0.352 0.000 1.123 23 D CA -0.393 53.740 54.000 0.223 0.000 0.833 23 D CB -0.560 40.344 40.800 0.173 0.000 0.946 23 D HN -0.003 nan 8.370 nan 0.000 0.505 24 F N 1.928 122.023 119.950 0.241 0.000 2.043 24 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 24 F C 2.178 178.227 175.800 0.414 0.000 1.121 24 F CA 1.923 60.127 58.000 0.340 0.000 1.199 24 F CB -0.277 38.837 39.000 0.191 0.000 0.968 24 F HN -0.043 nan 8.300 nan 0.000 0.478 25 S N -0.421 115.554 115.700 0.458 0.000 2.368 25 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 25 S C 1.821 176.537 174.600 0.192 0.000 1.030 25 S CA 1.417 59.816 58.200 0.333 0.000 0.999 25 S CB -0.449 62.944 63.200 0.323 0.000 0.844 25 S HN 0.434 nan 8.310 nan 0.000 0.459 26 E N 0.954 121.253 120.200 0.166 0.000 2.110 26 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 26 E C 1.631 178.246 176.600 0.026 0.000 0.988 26 E CA 0.834 57.289 56.400 0.092 0.000 0.804 26 E CB -0.403 29.351 29.700 0.090 0.000 0.745 26 E HN 0.463 nan 8.360 nan 0.000 0.458 27 F N -0.804 119.056 119.950 -0.150 0.000 2.091 27 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 27 F C 1.649 177.177 175.800 -0.454 0.000 1.103 27 F CA 1.865 59.630 58.000 -0.392 0.000 1.228 27 F CB -0.638 37.961 39.000 -0.670 0.000 0.984 27 F HN 0.114 nan 8.300 nan 0.000 0.477 28 W N 0.919 121.998 121.300 -0.369 0.000 2.409 28 W HA -0.080 4.580 4.660 -0.000 0.000 0.299 28 W C 2.707 179.038 176.519 -0.313 0.000 1.203 28 W CA 1.261 58.332 57.345 -0.456 0.000 1.298 28 W CB -0.435 28.837 29.460 -0.314 0.000 1.127 28 W HN -0.061 nan 8.180 nan 0.000 0.528 29 K N 0.780 121.196 120.400 0.026 0.000 2.063 29 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 29 K C 1.754 178.319 176.600 -0.059 0.000 1.048 29 K CA 1.624 57.914 56.287 0.004 0.000 0.928 29 K CB -0.550 31.965 32.500 0.026 0.000 0.713 29 K HN 0.196 nan 8.250 nan 0.000 0.442 30 L N 0.673 121.818 121.223 -0.130 0.000 2.156 30 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 30 L C 2.457 179.217 176.870 -0.182 0.000 1.095 30 L CA 0.935 55.694 54.840 -0.135 0.000 0.770 30 L CB -0.226 41.752 42.059 -0.135 0.000 0.914 30 L HN 0.175 nan 8.230 nan 0.000 0.439 31 S N 0.109 115.589 115.700 -0.367 0.000 2.368 31 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 31 S C 1.966 176.508 174.600 -0.097 0.000 1.029 31 S CA 1.128 59.113 58.200 -0.359 0.000 0.988 31 S CB -0.251 62.496 63.200 -0.754 0.000 0.838 31 S HN 0.286 nan 8.310 nan 0.000 0.462 32 L N 1.227 122.429 121.223 -0.035 0.000 2.141 32 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 32 L C 2.498 179.379 176.870 0.018 0.000 1.094 32 L CA 1.145 55.997 54.840 0.020 0.000 0.763 32 L CB -0.501 41.573 42.059 0.024 0.000 0.908 32 L HN 0.333 nan 8.230 nan 0.000 0.437 33 E N -0.340 119.860 120.200 -0.000 0.000 2.106 33 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 33 E C 2.108 178.726 176.600 0.030 0.000 0.984 33 E CA 0.815 57.219 56.400 0.007 0.000 0.806 33 E CB 0.069 29.765 29.700 -0.006 0.000 0.750 33 E HN 0.380 nan 8.360 nan 0.000 0.458 34 E N 0.701 120.934 120.200 0.054 0.000 2.106 34 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 34 E C 2.167 178.856 176.600 0.148 0.000 0.984 34 E CA 0.497 56.963 56.400 0.111 0.000 0.806 34 E CB -0.234 29.605 29.700 0.232 0.000 0.750 34 E HN 0.174 nan 8.360 nan 0.000 0.458 35 L N 1.128 122.460 121.223 0.181 0.000 1.994 35 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 35 L C 2.224 179.143 176.870 0.082 0.000 1.071 35 L CA 2.303 57.245 54.840 0.171 0.000 0.745 35 L CB -0.886 41.259 42.059 0.144 0.000 0.892 35 L HN 0.045 nan 8.230 nan 0.000 0.431 36 A N -0.720 122.130 122.820 0.049 0.000 2.032 36 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 36 A C 2.278 179.869 177.584 0.013 0.000 1.165 36 A CA 2.061 54.109 52.037 0.019 0.000 0.645 36 A CB -0.648 18.357 19.000 0.008 0.000 0.807 36 A HN 0.591 nan 8.150 nan 0.000 0.453 37 K N -0.732 119.678 120.400 0.017 0.000 2.365 37 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 37 K C -0.166 176.432 176.600 -0.003 0.000 1.045 37 K CA 0.362 56.650 56.287 0.003 0.000 0.962 37 K CB 0.035 32.533 32.500 -0.003 0.000 0.759 37 K HN 0.299 nan 8.250 nan 0.000 0.469 38 V N 2.998 122.916 119.914 0.007 0.000 2.406 38 V HA 0.063 4.183 4.120 -0.000 0.000 0.272 38 V C 0.037 176.138 176.094 0.012 0.000 1.043 38 V CA -0.714 61.590 62.300 0.005 0.000 0.915 38 V CB 1.258 33.089 31.823 0.013 0.000 0.988 38 V HN 0.158 nan 8.190 nan 0.000 0.466 39 Q N 2.935 122.738 119.800 0.005 0.000 2.297 39 Q HA 0.289 4.629 4.340 -0.000 0.000 0.267 39 Q C 1.254 177.265 176.000 0.018 0.000 1.006 39 Q CA 0.389 56.194 55.803 0.003 0.000 0.896 39 Q CB 1.392 30.130 28.738 -0.001 0.000 1.186 39 Q HN 0.862 nan 8.270 nan 0.000 0.392 40 A N 3.753 126.577 122.820 0.008 0.000 1.883 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 40 A C 0.468 178.085 177.584 0.055 0.000 1.186 40 A CA 1.307 53.360 52.037 0.027 0.000 0.624 40 A CB -0.295 18.664 19.000 -0.068 0.000 0.822 40 A HN 0.941 nan 8.150 nan 0.000 0.444 41 E N -0.784 119.431 120.200 0.024 0.000 2.228 41 E HA -0.143 4.207 4.350 -0.000 0.000 0.213 41 E C -2.204 174.425 176.600 0.048 0.000 1.282 41 E CA 0.283 56.700 56.400 0.029 0.000 0.707 41 E CB -1.708 28.006 29.700 0.025 0.000 1.150 41 E HN 0.586 nan 8.360 nan 0.000 0.362 42 P HA 0.050 nan 4.420 nan 0.000 0.268 42 P C -0.442 176.888 177.300 0.049 0.000 1.205 42 P CA 0.445 63.593 63.100 0.079 0.000 0.771 42 P CB 0.697 32.454 31.700 0.094 0.000 0.858 43 D N 1.827 122.252 120.400 0.042 0.000 2.757 43 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 43 D C -1.277 175.028 176.300 0.007 0.000 1.168 43 D CA -0.533 53.476 54.000 0.015 0.000 0.870 43 D CB 0.784 41.596 40.800 0.020 0.000 1.411 43 D HN 0.134 nan 8.370 nan 0.000 0.525 44 L N 3.276 124.483 121.223 -0.028 0.000 2.307 44 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 44 L C -0.394 176.536 176.870 0.100 0.000 1.023 44 L CA -0.734 54.100 54.840 -0.010 0.000 0.810 44 L CB 1.702 43.619 42.059 -0.236 0.000 1.231 44 L HN 0.384 nan 8.230 nan 0.000 0.423 45 Q N 4.077 124.003 119.800 0.210 0.000 2.325 45 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 45 Q C -2.460 173.736 176.000 0.327 0.000 1.020 45 Q CA -2.001 53.936 55.803 0.224 0.000 0.785 45 Q CB 2.355 31.186 28.738 0.154 0.000 1.259 45 Q HN 0.252 nan 8.270 nan 0.000 0.452 46 P HA 0.070 nan 4.420 nan 0.000 0.267 46 P C -0.663 176.692 177.300 0.091 0.000 1.200 46 P CA -0.078 63.094 63.100 0.120 0.000 0.772 46 P CB 0.658 32.404 31.700 0.078 0.000 0.855 47 V N 2.317 122.239 119.914 0.013 0.000 2.577 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 47 V C -0.174 175.930 176.094 0.016 0.000 1.042 47 V CA -0.594 61.752 62.300 0.077 0.000 0.872 47 V CB 1.915 33.829 31.823 0.152 0.000 0.998 47 V HN 0.429 nan 8.190 nan 0.000 0.423 48 D N 3.188 123.608 120.400 0.033 0.000 2.338 48 D HA 0.194 4.834 4.640 -0.000 0.000 0.255 48 D C -1.104 175.219 176.300 0.040 0.000 1.237 48 D CA 0.373 54.384 54.000 0.019 0.000 0.883 48 D CB 0.358 41.162 40.800 0.007 0.000 1.087 48 D HN 0.506 nan 8.370 nan 0.000 0.485 49 Y N 4.483 124.728 120.300 -0.091 0.000 2.409 49 Y HA 0.406 4.955 4.550 -0.000 0.000 0.343 49 Y C -1.995 173.865 175.900 -0.067 0.000 0.973 49 Y CA -2.156 55.886 58.100 -0.097 0.000 1.064 49 Y CB 2.034 40.412 38.460 -0.136 0.000 1.207 49 Y HN 0.262 nan 8.280 nan 0.000 0.452 50 P HA 0.367 nan 4.420 nan 0.000 0.230 50 P C -1.404 175.831 177.300 -0.108 0.000 1.791 50 P CA 0.357 63.297 63.100 -0.267 0.000 1.020 50 P CB -0.240 31.258 31.700 -0.337 0.000 1.977 51 A N 1.661 124.546 122.820 0.108 0.000 2.589 51 A HA 0.511 4.831 4.320 -0.000 0.000 0.296 51 A C -1.019 176.615 177.584 0.083 0.000 1.062 51 A CA -0.748 51.375 52.037 0.143 0.000 0.686 51 A CB 1.314 20.493 19.000 0.298 0.000 1.282 51 A HN 0.165 nan 8.150 nan 0.000 0.404 52 D N 0.139 120.562 120.400 0.038 0.000 2.294 52 D HA 0.537 5.177 4.640 -0.000 0.000 0.250 52 D C 1.168 177.471 176.300 0.004 0.000 1.058 52 D CA 1.189 55.198 54.000 0.014 0.000 0.950 52 D CB 1.523 42.324 40.800 0.002 0.000 1.158 52 D HN 1.578 nan 8.370 nan 0.000 0.453 53 G N -0.552 108.243 108.800 -0.009 0.000 2.175 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 53 G C 0.110 174.986 174.900 -0.039 0.000 0.982 53 G CA 0.426 45.512 45.100 -0.023 0.000 0.641 53 G HN 0.795 nan 8.290 nan 0.000 0.527 54 V N -3.906 115.983 119.914 -0.041 0.000 3.012 54 V HA 0.876 4.996 4.120 -0.000 0.000 0.307 54 V C -0.833 175.208 176.094 -0.088 0.000 1.166 54 V CA -1.757 60.499 62.300 -0.074 0.000 0.974 54 V CB 2.148 33.910 31.823 -0.101 0.000 1.040 54 V HN 0.139 nan 8.190 nan 0.000 0.428 55 K N 2.315 122.646 120.400 -0.115 0.000 2.274 55 K HA 0.764 5.084 4.320 -0.000 0.000 0.262 55 K C -1.159 175.233 176.600 -0.346 0.000 0.961 55 K CA -0.560 55.601 56.287 -0.210 0.000 0.833 55 K CB 2.326 34.758 32.500 -0.113 0.000 1.102 55 K HN 0.700 nan 8.250 nan 0.000 0.436 56 V N 4.088 123.721 119.914 -0.468 0.000 2.513 56 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 56 V C -0.948 174.876 176.094 -0.450 0.000 1.035 56 V CA -0.850 61.247 62.300 -0.338 0.000 0.889 56 V CB 0.810 32.489 31.823 -0.241 0.000 0.988 56 V HN 0.601 nan 8.190 nan 0.000 0.440 57 Y N 2.123 122.549 120.300 0.211 0.000 2.605 57 Y HA 0.759 5.309 4.550 -0.000 0.000 0.343 57 Y C -0.035 176.132 175.900 0.446 0.000 1.036 57 Y CA -1.195 57.082 58.100 0.295 0.000 1.065 57 Y CB 1.761 40.385 38.460 0.273 0.000 1.288 57 Y HN 0.488 nan 8.280 nan 0.000 0.481 58 R N 1.899 122.698 120.500 0.497 0.000 2.229 58 R HA 0.539 4.879 4.340 -0.000 0.000 0.332 58 R C -1.932 174.502 176.300 0.223 0.000 0.989 58 R CA -0.589 55.672 56.100 0.267 0.000 0.842 58 R CB 0.463 30.817 30.300 0.090 0.000 1.119 58 R HN 0.636 nan 8.270 nan 0.000 0.456 59 L N 3.520 124.883 121.223 0.234 0.000 2.295 59 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 59 L C -1.044 175.873 176.870 0.078 0.000 1.035 59 L CA 0.387 55.300 54.840 0.122 0.000 0.806 59 L CB 2.017 44.053 42.059 -0.038 0.000 1.214 59 L HN 0.697 nan 8.230 nan 0.000 0.426 60 T N 5.408 119.985 114.554 0.039 0.000 2.886 60 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 60 T C -1.345 173.388 174.700 0.055 0.000 1.012 60 T CA -0.192 61.898 62.100 -0.017 0.000 0.982 60 T CB 1.167 70.014 68.868 -0.034 0.000 1.018 60 T HN 0.542 nan 8.240 nan 0.000 0.451 61 Y N -0.343 119.936 120.300 -0.035 0.000 2.655 61 Y HA 0.837 5.387 4.550 -0.000 0.000 0.336 61 Y C -1.201 174.690 175.900 -0.015 0.000 1.154 61 Y CA -1.604 56.471 58.100 -0.042 0.000 1.055 61 Y CB 0.946 39.355 38.460 -0.085 0.000 1.295 61 Y HN 0.096 nan 8.280 nan 0.000 0.465 62 K N 1.354 121.875 120.400 0.201 0.000 2.130 62 K HA 0.681 5.001 4.320 -0.000 0.000 0.268 62 K C -0.561 176.169 176.600 0.217 0.000 0.983 62 K CA -0.540 55.816 56.287 0.114 0.000 0.893 62 K CB 1.741 34.277 32.500 0.061 0.000 1.066 62 K HN 0.865 nan 8.250 nan 0.000 0.450 63 S N 1.185 116.972 115.700 0.145 0.000 2.911 63 S HA 0.476 4.946 4.470 -0.000 0.000 0.319 63 S C -1.036 173.653 174.600 0.148 0.000 1.154 63 S CA -0.814 57.506 58.200 0.200 0.000 0.857 63 S CB 0.097 63.465 63.200 0.278 0.000 1.279 63 S HN 0.429 nan 8.310 nan 0.000 0.593 64 F N 2.267 122.248 119.950 0.050 0.000 2.604 64 F HA 0.344 4.871 4.527 -0.000 0.000 0.390 64 F C 1.480 177.283 175.800 0.005 0.000 1.053 64 F CA 1.783 59.796 58.000 0.023 0.000 1.256 64 F CB -0.198 38.817 39.000 0.024 0.000 0.996 64 F HN 0.937 nan 8.300 nan 0.000 0.564 65 G N 5.085 113.389 108.800 -0.826 0.000 2.160 65 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.251 65 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.251 65 G C 0.418 175.169 174.900 -0.248 0.000 1.008 65 G CA 0.211 44.943 45.100 -0.614 0.000 0.724 65 G HN 1.165 nan 8.290 nan 0.000 0.514 66 N N -2.221 116.380 118.700 -0.164 0.000 2.714 66 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 66 N C 0.719 176.197 175.510 -0.053 0.000 1.117 66 N CA 1.509 54.510 53.050 -0.081 0.000 0.719 66 N CB -1.431 37.009 38.487 -0.079 0.000 1.081 66 N HN 1.899 nan 8.380 nan 0.000 0.557 67 A N 0.585 123.382 122.820 -0.040 0.000 2.388 67 A HA 0.370 4.690 4.320 -0.000 0.000 0.257 67 A C 0.846 178.400 177.584 -0.050 0.000 1.095 67 A CA -0.376 51.642 52.037 -0.031 0.000 0.791 67 A CB 0.582 19.580 19.000 -0.004 0.000 1.029 67 A HN 0.308 nan 8.150 nan 0.000 0.489 68 R N 3.117 123.575 120.500 -0.070 0.000 2.220 68 R HA 0.352 4.692 4.340 -0.000 0.000 0.340 68 R C -0.925 175.274 176.300 -0.169 0.000 1.076 68 R CA -0.335 55.699 56.100 -0.111 0.000 0.920 68 R CB -0.038 30.216 30.300 -0.077 0.000 1.062 68 R HN 0.605 nan 8.270 nan 0.000 0.469 69 I N 2.835 123.208 120.570 -0.329 0.000 2.460 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 69 I C 0.557 176.412 176.117 -0.437 0.000 0.989 69 I CA -0.491 60.564 61.300 -0.408 0.000 1.173 69 I CB 1.448 39.178 38.000 -0.452 0.000 1.338 69 I HN 0.574 nan 8.210 nan 0.000 0.456 70 T N 2.415 116.864 114.554 -0.175 0.000 2.787 70 T HA 0.883 5.233 4.350 -0.000 0.000 0.297 70 T C -0.656 174.089 174.700 0.074 0.000 1.221 70 T CA -0.208 61.872 62.100 -0.034 0.000 1.006 70 T CB 2.128 70.926 68.868 -0.117 0.000 1.328 70 T HN 1.133 nan 8.240 nan 0.000 0.509 71 G N 0.011 108.873 108.800 0.102 0.000 2.316 71 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 71 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 71 G C -2.127 172.788 174.900 0.025 0.000 1.399 71 G CA -0.943 44.085 45.100 -0.121 0.000 0.833 71 G HN 0.721 nan 8.290 nan 0.000 0.565 72 W N -0.273 121.144 121.300 0.194 0.000 2.218 72 W HA 0.562 5.222 4.660 -0.000 0.000 0.326 72 W C -0.415 176.389 176.519 0.476 0.000 1.276 72 W CA -0.301 57.200 57.345 0.260 0.000 1.210 72 W CB 0.891 30.412 29.460 0.101 0.000 1.143 72 W HN 0.474 nan 8.180 nan 0.000 0.563 73 Y N 3.111 123.776 120.300 0.608 0.000 2.338 73 Y HA 0.652 5.202 4.550 -0.000 0.000 0.328 73 Y C -0.605 175.544 175.900 0.415 0.000 0.965 73 Y CA -1.830 56.583 58.100 0.522 0.000 1.208 73 Y CB 0.510 39.239 38.460 0.450 0.000 1.132 73 Y HN 0.466 nan 8.280 nan 0.000 0.469 74 A N 5.440 128.267 122.820 0.011 0.000 2.330 74 A HA 0.862 5.182 4.320 -0.000 0.000 0.327 74 A C -1.620 175.790 177.584 -0.291 0.000 1.155 74 A CA -0.622 51.337 52.037 -0.130 0.000 0.803 74 A CB 1.091 20.044 19.000 -0.079 0.000 1.208 74 A HN 0.538 nan 8.150 nan 0.000 0.477 75 V N 3.046 122.817 119.914 -0.239 0.000 2.709 75 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 75 V C -2.584 173.400 176.094 -0.183 0.000 1.062 75 V CA -1.950 60.215 62.300 -0.224 0.000 0.901 75 V CB 1.977 33.718 31.823 -0.136 0.000 1.003 75 V HN 0.781 nan 8.190 nan 0.000 0.425 76 P HA 0.002 nan 4.420 nan 0.000 0.262 76 P C -0.432 176.781 177.300 -0.145 0.000 1.182 76 P CA 0.181 63.109 63.100 -0.287 0.000 0.761 76 P CB 0.325 31.698 31.700 -0.545 0.000 0.795 77 D N 3.901 124.263 120.400 -0.063 0.000 2.688 77 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 77 D C -0.012 176.306 176.300 0.031 0.000 1.116 77 D CA 0.068 54.067 54.000 -0.002 0.000 1.023 77 D CB -0.660 40.134 40.800 -0.009 0.000 1.100 77 D HN 0.320 nan 8.370 nan 0.000 0.487 78 K N -0.192 120.263 120.400 0.091 0.000 2.607 78 K HA 0.241 4.561 4.320 -0.000 0.000 0.287 78 K C -0.756 175.969 176.600 0.209 0.000 0.996 78 K CA -1.139 55.222 56.287 0.123 0.000 0.876 78 K CB 0.787 33.344 32.500 0.094 0.000 1.496 78 K HN 0.001 nan 8.250 nan 0.000 0.415 79 E N 1.266 121.530 120.200 0.107 0.000 2.480 79 E HA 0.167 4.517 4.350 -0.000 0.000 0.258 79 E C 0.084 176.647 176.600 -0.061 0.000 0.984 79 E CA -0.073 56.346 56.400 0.032 0.000 0.930 79 E CB 0.416 30.118 29.700 0.004 0.000 0.936 79 E HN 0.675 nan 8.360 nan 0.000 0.466 80 G N 3.849 112.454 108.800 -0.325 0.000 2.494 80 G HA2 0.363 4.323 3.960 -0.000 0.000 0.270 80 G HA3 0.363 4.323 3.960 -0.000 0.000 0.270 80 G C -2.169 172.547 174.900 -0.307 0.000 1.423 80 G CA -1.117 43.517 45.100 -0.776 0.000 1.055 80 G HN 0.611 nan 8.290 nan 0.000 0.536 81 P HA 0.357 nan 4.420 nan 0.000 0.277 81 P C -1.034 176.099 177.300 -0.278 0.000 1.240 81 P CA -0.174 62.760 63.100 -0.278 0.000 0.798 81 P CB 0.782 32.423 31.700 -0.098 0.000 0.979 82 H N 0.334 119.433 119.070 0.048 0.000 2.573 82 H HA 0.456 5.012 4.556 -0.000 0.000 0.351 82 H C -2.074 173.289 175.328 0.058 0.000 1.163 82 H CA -2.246 53.825 56.048 0.039 0.000 1.205 82 H CB 0.693 30.483 29.762 0.047 0.000 1.605 82 H HN 0.314 nan 8.280 nan 0.000 0.525 83 P HA 0.228 nan 4.420 nan 0.000 0.272 83 P C -1.083 176.368 177.300 0.251 0.000 1.223 83 P CA -0.237 62.976 63.100 0.187 0.000 0.784 83 P CB 0.847 32.656 31.700 0.180 0.000 0.923 84 A N 2.175 125.104 122.820 0.182 0.000 2.515 84 A HA 0.830 5.150 4.320 -0.000 0.000 0.296 84 A C -1.101 176.420 177.584 -0.105 0.000 1.094 84 A CA -0.725 51.380 52.037 0.114 0.000 0.718 84 A CB 1.129 20.199 19.000 0.116 0.000 1.307 84 A HN 0.439 nan 8.150 nan 0.000 0.408 85 I N 0.846 121.300 120.570 -0.192 0.000 2.569 85 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 85 I C -1.067 174.864 176.117 -0.310 0.000 1.088 85 I CA -0.897 60.124 61.300 -0.464 0.000 1.047 85 I CB 2.354 39.786 38.000 -0.946 0.000 1.237 85 I HN 0.325 nan 8.210 nan 0.000 0.421 86 V N 6.233 125.940 119.914 -0.344 0.000 2.350 86 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 86 V C 0.103 175.791 176.094 -0.677 0.000 1.028 86 V CA -0.612 61.459 62.300 -0.381 0.000 0.860 86 V CB 1.438 33.079 31.823 -0.304 0.000 0.990 86 V HN 0.547 nan 8.190 nan 0.000 0.453 87 K N 4.770 124.801 120.400 -0.615 0.000 2.235 87 K HA 0.465 4.785 4.320 -0.000 0.000 0.266 87 K C -1.762 174.562 176.600 -0.460 0.000 0.980 87 K CA -0.441 55.545 56.287 -0.503 0.000 0.849 87 K CB 1.285 33.597 32.500 -0.314 0.000 1.098 87 K HN 0.541 nan 8.250 nan 0.000 0.445 88 Y N 2.212 122.492 120.300 -0.033 0.000 2.446 88 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 88 Y C 0.511 176.438 175.900 0.045 0.000 1.055 88 Y CA -0.766 57.314 58.100 -0.033 0.000 1.101 88 Y CB 1.179 39.609 38.460 -0.051 0.000 1.221 88 Y HN 0.679 nan 8.280 nan 0.000 0.460 89 H N -0.899 118.296 119.070 0.208 0.000 2.615 89 H HA 0.796 5.352 4.556 -0.000 0.000 0.346 89 H C 0.212 175.648 175.328 0.181 0.000 1.200 89 H CA -1.245 54.901 56.048 0.163 0.000 1.264 89 H CB 0.805 30.638 29.762 0.119 0.000 1.699 89 H HN 0.812 nan 8.280 nan 0.000 0.567 90 G N -0.512 108.542 108.800 0.423 0.000 2.569 90 G HA2 0.104 4.064 3.960 -0.000 0.000 0.249 90 G HA3 0.104 4.064 3.960 -0.000 0.000 0.249 90 G C -1.062 174.081 174.900 0.405 0.000 1.216 90 G CA -0.675 44.641 45.100 0.359 0.000 0.845 90 G HN 0.736 nan 8.290 nan 0.000 0.568 91 Y N 1.126 121.529 120.300 0.171 0.000 2.677 91 Y HA -0.009 4.541 4.550 -0.000 0.000 0.335 91 Y C 1.333 177.327 175.900 0.156 0.000 1.162 91 Y CA 0.984 59.168 58.100 0.140 0.000 1.483 91 Y CB 0.217 38.718 38.460 0.068 0.000 1.209 91 Y HN 0.830 nan 8.280 nan 0.000 0.528 92 N N 2.915 121.504 118.700 -0.185 0.000 2.714 92 N HA -0.265 4.475 4.740 -0.000 0.000 0.250 92 N C -0.435 175.098 175.510 0.039 0.000 1.117 92 N CA 1.213 54.212 53.050 -0.085 0.000 0.719 92 N CB -1.137 37.385 38.487 0.057 0.000 1.081 92 N HN 0.734 nan 8.380 nan 0.000 0.557 93 A N -1.506 121.377 122.820 0.105 0.000 2.571 93 A HA 0.415 4.735 4.320 -0.000 0.000 0.274 93 A C 0.499 178.174 177.584 0.151 0.000 1.196 93 A CA 0.373 52.529 52.037 0.198 0.000 0.957 93 A CB 0.435 19.603 19.000 0.280 0.000 1.150 93 A HN 0.348 nan 8.150 nan 0.000 0.539 94 S N 0.093 115.697 115.700 -0.161 0.000 2.457 94 S HA 0.597 5.067 4.470 -0.000 0.000 0.289 94 S C -1.296 173.216 174.600 -0.147 0.000 1.163 94 S CA -0.186 57.874 58.200 -0.234 0.000 1.078 94 S CB 0.078 62.822 63.200 -0.759 0.000 0.987 94 S HN 0.285 nan 8.310 nan 0.000 0.482 95 Y N 3.228 123.503 120.300 -0.041 0.000 2.478 95 Y HA 0.281 4.831 4.550 -0.000 0.000 0.329 95 Y C 0.645 176.577 175.900 0.053 0.000 0.967 95 Y CA -0.845 57.265 58.100 0.016 0.000 1.255 95 Y CB 0.696 39.180 38.460 0.039 0.000 1.103 95 Y HN 0.731 nan 8.280 nan 0.000 0.497 96 D N 2.988 123.473 120.400 0.141 0.000 2.792 96 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 96 D C 1.349 177.857 176.300 0.347 0.000 1.160 96 D CA 1.783 55.908 54.000 0.209 0.000 0.697 96 D CB -0.810 40.120 40.800 0.217 0.000 1.070 96 D HN 1.102 nan 8.370 nan 0.000 0.426 97 G N 0.168 109.097 108.800 0.215 0.000 2.155 97 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 97 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 97 G C 0.349 175.450 174.900 0.336 0.000 0.983 97 G CA 0.767 46.021 45.100 0.258 0.000 0.676 97 G HN 0.398 nan 8.290 nan 0.000 0.528 98 E N -2.135 118.190 120.200 0.209 0.000 2.360 98 E HA -0.250 4.100 4.350 -0.000 0.000 0.238 98 E C 1.451 178.073 176.600 0.037 0.000 1.186 98 E CA 0.932 57.413 56.400 0.134 0.000 0.719 98 E CB -1.738 28.055 29.700 0.157 0.000 1.236 98 E HN 0.920 nan 8.360 nan 0.000 0.386 99 I N 0.058 120.498 120.570 -0.217 0.000 2.248 99 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 99 I C 1.946 177.798 176.117 -0.442 0.000 1.107 99 I CA 1.599 62.511 61.300 -0.647 0.000 1.373 99 I CB 0.022 37.212 38.000 -1.349 0.000 1.055 99 I HN 0.388 nan 8.210 nan 0.000 0.418 100 H N 0.083 119.114 119.070 -0.064 0.000 2.389 100 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 100 H C 2.006 177.320 175.328 -0.023 0.000 1.081 100 H CA 1.679 57.725 56.048 -0.004 0.000 1.345 100 H CB -0.450 29.343 29.762 0.051 0.000 1.393 100 H HN 0.549 nan 8.280 nan 0.000 0.520 101 E N 0.367 120.633 120.200 0.110 0.000 2.110 101 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 101 E C 1.922 178.620 176.600 0.163 0.000 0.988 101 E CA 0.710 57.166 56.400 0.094 0.000 0.804 101 E CB 0.128 29.912 29.700 0.140 0.000 0.745 101 E HN 0.097 nan 8.360 nan 0.000 0.458 102 M N 0.153 119.846 119.600 0.155 0.000 2.117 102 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 102 M C 2.153 178.514 176.300 0.101 0.000 1.065 102 M CA 0.963 56.381 55.300 0.196 0.000 1.114 102 M CB -0.300 32.394 32.600 0.157 0.000 1.361 102 M HN 0.042 nan 8.290 nan 0.000 0.408 103 V N 0.787 120.648 119.914 -0.088 0.000 2.287 103 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 103 V C 2.128 178.214 176.094 -0.013 0.000 1.053 103 V CA 1.837 64.033 62.300 -0.172 0.000 1.027 103 V CB -0.936 30.612 31.823 -0.459 0.000 0.646 103 V HN 0.462 nan 8.190 nan 0.000 0.447 104 N N -0.941 117.773 118.700 0.023 0.000 2.120 104 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 104 N C 1.568 177.158 175.510 0.133 0.000 1.024 104 N CA 1.651 54.730 53.050 0.049 0.000 0.852 104 N CB -0.467 37.997 38.487 -0.037 0.000 1.003 104 N HN 0.628 nan 8.380 nan 0.000 0.424 105 W N 1.628 122.982 121.300 0.090 0.000 2.338 105 W HA -0.104 4.556 4.660 -0.000 0.000 0.304 105 W C 2.520 179.149 176.519 0.183 0.000 1.212 105 W CA 1.329 58.743 57.345 0.116 0.000 1.264 105 W CB -0.311 29.170 29.460 0.035 0.000 1.142 105 W HN 0.069 nan 8.180 nan 0.000 0.512 106 A N -0.181 122.817 122.820 0.298 0.000 1.933 106 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 106 A C 1.882 179.507 177.584 0.068 0.000 1.175 106 A CA 1.305 53.416 52.037 0.123 0.000 0.628 106 A CB -0.940 18.056 19.000 -0.006 0.000 0.814 106 A HN 0.317 nan 8.150 nan 0.000 0.444 107 L N -1.291 119.982 121.223 0.083 0.000 2.291 107 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 107 L C 1.996 178.871 176.870 0.008 0.000 1.120 107 L CA 0.697 55.548 54.840 0.020 0.000 0.799 107 L CB -0.472 41.589 42.059 0.002 0.000 0.925 107 L HN 0.496 nan 8.230 nan 0.000 0.446 108 H N -0.378 118.722 119.070 0.050 0.000 2.547 108 H HA 0.069 4.625 4.556 -0.000 0.000 0.266 108 H C 1.469 176.748 175.328 -0.082 0.000 0.988 108 H CA 0.783 56.872 56.048 0.069 0.000 1.147 108 H CB 0.578 30.479 29.762 0.232 0.000 1.365 108 H HN 0.480 nan 8.280 nan 0.000 0.589 109 G N 0.284 109.062 108.800 -0.037 0.000 2.168 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.197 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.197 109 G C -0.636 174.069 174.900 -0.325 0.000 0.997 109 G CA -0.510 44.438 45.100 -0.252 0.000 0.658 109 G HN 0.283 nan 8.290 nan 0.000 0.513 110 Y N 0.943 121.289 120.300 0.077 0.000 2.335 110 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 110 Y C 0.706 176.608 175.900 0.005 0.000 0.977 110 Y CA -0.552 57.575 58.100 0.045 0.000 1.114 110 Y CB 1.821 40.307 38.460 0.044 0.000 1.182 110 Y HN 0.425 nan 8.280 nan 0.000 0.463 111 A N 3.028 125.943 122.820 0.157 0.000 2.476 111 A HA 0.453 4.773 4.320 -0.000 0.000 0.275 111 A C -0.104 177.611 177.584 0.217 0.000 1.133 111 A CA 0.098 52.212 52.037 0.128 0.000 0.797 111 A CB -0.490 18.675 19.000 0.275 0.000 1.081 111 A HN 0.702 nan 8.150 nan 0.000 0.510 112 T N 3.125 117.780 114.554 0.169 0.000 2.841 112 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 112 T C -1.091 173.860 174.700 0.418 0.000 0.991 112 T CA -0.129 62.087 62.100 0.194 0.000 0.966 112 T CB 0.692 69.612 68.868 0.087 0.000 0.962 112 T HN 0.474 nan 8.240 nan 0.000 0.438 113 F N 2.609 122.685 119.950 0.210 0.000 2.426 113 F HA 0.654 5.181 4.527 -0.000 0.000 0.348 113 F C 0.365 176.201 175.800 0.060 0.000 1.124 113 F CA -1.149 56.989 58.000 0.230 0.000 1.008 113 F CB 1.172 40.276 39.000 0.172 0.000 1.139 113 F HN 0.624 nan 8.300 nan 0.000 0.452 114 G N 7.724 116.247 108.800 -0.462 0.000 2.663 114 G HA2 0.253 4.213 3.960 -0.000 0.000 0.320 114 G HA3 0.253 4.213 3.960 -0.000 0.000 0.320 114 G C -0.196 174.184 174.900 -0.866 0.000 0.937 114 G CA -0.695 44.125 45.100 -0.466 0.000 1.332 114 G HN 0.774 nan 8.290 nan 0.000 0.461 115 M N 3.105 122.142 119.600 -0.939 0.000 2.269 115 M HA 0.216 4.696 4.480 -0.000 0.000 0.350 115 M C -0.555 175.678 176.300 -0.111 0.000 1.429 115 M CA 0.199 55.155 55.300 -0.573 0.000 1.063 115 M CB 0.273 32.883 32.600 0.018 0.000 1.841 115 M HN 0.190 nan 8.290 nan 0.000 0.455 116 L N 5.953 127.144 121.223 -0.052 0.000 2.289 116 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 116 L C -0.451 176.471 176.870 0.088 0.000 1.049 116 L CA -1.061 53.849 54.840 0.116 0.000 0.804 116 L CB 1.413 43.475 42.059 0.004 0.000 1.195 116 L HN 0.413 nan 8.230 nan 0.000 0.428 117 V N 3.416 123.425 119.914 0.159 0.000 2.508 117 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 117 V C 0.535 176.578 176.094 -0.085 0.000 1.041 117 V CA -0.618 61.643 62.300 -0.065 0.000 1.016 117 V CB 0.800 32.486 31.823 -0.228 0.000 0.984 117 V HN 0.799 nan 8.190 nan 0.000 0.478 118 R N 4.065 124.501 120.500 -0.107 0.000 2.504 118 R HA 0.323 4.663 4.340 -0.000 0.000 0.291 118 R C 1.095 177.370 176.300 -0.042 0.000 0.974 118 R CA 0.513 56.570 56.100 -0.072 0.000 1.077 118 R CB -0.429 29.826 30.300 -0.076 0.000 0.926 118 R HN 1.099 nan 8.270 nan 0.000 0.407 119 G N 1.964 110.768 108.800 0.006 0.000 2.234 119 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 119 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 119 G C 0.815 175.738 174.900 0.039 0.000 0.987 119 G CA 0.631 45.794 45.100 0.104 0.000 0.625 119 G HN 0.686 nan 8.290 nan 0.000 0.532 120 Q N -1.286 118.356 119.800 -0.264 0.000 2.287 120 Q HA 0.269 4.609 4.340 -0.000 0.000 0.201 120 Q C 1.069 176.997 176.000 -0.120 0.000 0.946 120 Q CA 1.364 56.931 55.803 -0.392 0.000 0.868 120 Q CB 0.373 28.739 28.738 -0.620 0.000 0.967 120 Q HN 0.450 nan 8.270 nan 0.000 0.516 121 Q N -0.970 118.782 119.800 -0.080 0.000 2.334 121 Q HA 0.243 4.583 4.340 -0.000 0.000 0.249 121 Q C -0.566 175.401 176.000 -0.056 0.000 0.909 121 Q CA 0.127 55.884 55.803 -0.077 0.000 0.823 121 Q CB 1.197 29.843 28.738 -0.153 0.000 1.353 121 Q HN 0.191 nan 8.270 nan 0.000 0.433 122 S N 1.058 116.725 115.700 -0.055 0.000 1.885 122 S HA -0.245 4.225 4.470 -0.000 0.000 0.220 122 S C 0.390 174.951 174.600 -0.064 0.000 0.988 122 S CA 1.943 60.102 58.200 -0.069 0.000 1.627 122 S CB -1.349 61.779 63.200 -0.119 0.000 2.182 122 S HN 0.722 nan 8.310 nan 0.000 0.556 123 S N 2.018 117.680 115.700 -0.062 0.000 2.576 123 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 123 S C 0.055 174.631 174.600 -0.041 0.000 1.339 123 S CA -0.297 57.863 58.200 -0.066 0.000 1.039 123 S CB 1.115 64.273 63.200 -0.070 0.000 0.902 123 S HN 0.510 nan 8.310 nan 0.000 0.516 124 E N 1.370 121.544 120.200 -0.044 0.000 2.259 124 E HA 0.106 4.456 4.350 -0.000 0.000 0.281 124 E C -1.207 175.392 176.600 -0.002 0.000 1.027 124 E CA -0.522 55.867 56.400 -0.018 0.000 0.838 124 E CB 0.669 30.353 29.700 -0.028 0.000 1.066 124 E HN 0.422 nan 8.360 nan 0.000 0.401 125 D N 3.486 123.905 120.400 0.032 0.000 2.454 125 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 125 D C 0.628 176.958 176.300 0.049 0.000 1.081 125 D CA -0.418 53.616 54.000 0.056 0.000 0.864 125 D CB 1.144 42.021 40.800 0.129 0.000 1.040 125 D HN 0.484 nan 8.370 nan 0.000 0.517 126 T N -0.266 114.304 114.554 0.027 0.000 3.088 126 T HA 0.004 4.354 4.350 -0.000 0.000 0.259 126 T C 1.027 175.737 174.700 0.016 0.000 1.122 126 T CA -0.094 62.010 62.100 0.006 0.000 1.095 126 T CB -0.320 68.529 68.868 -0.031 0.000 0.930 126 T HN 0.308 nan 8.240 nan 0.000 0.508 127 S N 2.562 118.293 115.700 0.052 0.000 2.533 127 S HA 0.393 4.863 4.470 -0.000 0.000 0.282 127 S C 0.546 175.178 174.600 0.053 0.000 1.304 127 S CA -1.126 57.116 58.200 0.069 0.000 1.063 127 S CB -0.234 63.035 63.200 0.115 0.000 0.881 127 S HN 0.589 nan 8.310 nan 0.000 0.493 128 I N 0.954 121.546 120.570 0.038 0.000 3.418 128 I HA 0.454 4.624 4.170 -0.000 0.000 0.279 128 I C -0.019 176.108 176.117 0.017 0.000 1.143 128 I CA -0.831 60.485 61.300 0.026 0.000 0.983 128 I CB 0.523 38.534 38.000 0.018 0.000 1.558 128 I HN 0.538 nan 8.210 nan 0.000 0.766 129 S N 2.601 118.306 115.700 0.008 0.000 2.512 129 S HA 0.323 4.793 4.470 -0.000 0.000 0.291 129 S C -1.614 172.950 174.600 -0.061 0.000 1.151 129 S CA -0.880 57.310 58.200 -0.016 0.000 1.120 129 S CB 0.452 63.681 63.200 0.048 0.000 1.029 129 S HN 0.609 nan 8.310 nan 0.000 0.485 130 P HA -0.085 nan 4.420 nan 0.000 0.218 130 P C 0.503 177.830 177.300 0.046 0.000 1.149 130 P CA 1.379 64.467 63.100 -0.019 0.000 0.817 130 P CB -0.001 31.727 31.700 0.048 0.000 0.785 131 H N -4.231 114.907 119.070 0.113 0.000 3.540 131 H HA 0.519 5.075 4.556 -0.000 0.000 0.259 131 H C 0.615 176.025 175.328 0.137 0.000 1.197 131 H CA -0.181 55.941 56.048 0.122 0.000 1.136 131 H CB -0.159 29.695 29.762 0.153 0.000 1.605 131 H HN 0.171 nan 8.280 nan 0.000 0.657 132 G N 0.753 109.621 108.800 0.113 0.000 2.777 132 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 132 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 132 G C -0.921 174.189 174.900 0.350 0.000 1.177 132 G CA -0.369 44.800 45.100 0.116 0.000 0.775 132 G HN 1.102 nan 8.290 nan 0.000 0.613 133 H N -0.575 118.622 119.070 0.211 0.000 3.008 133 H HA 0.918 5.474 4.556 -0.000 0.000 0.354 133 H C 0.317 175.773 175.328 0.212 0.000 1.252 133 H CA -0.266 55.947 56.048 0.275 0.000 1.117 133 H CB 0.893 30.670 29.762 0.026 0.000 1.857 133 H HN 1.652 nan 8.280 nan 0.000 0.547 134 A N 1.404 124.496 122.820 0.453 0.000 2.406 134 A HA 0.335 4.654 4.320 -0.000 0.000 0.243 134 A C 0.010 177.732 177.584 0.229 0.000 1.082 134 A CA -0.479 51.713 52.037 0.259 0.000 0.786 134 A CB -0.135 19.014 19.000 0.248 0.000 1.029 134 A HN 0.823 nan 8.150 nan 0.000 0.495 135 L N 1.777 123.054 121.223 0.090 0.000 2.667 135 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 135 L C 0.762 177.643 176.870 0.019 0.000 1.217 135 L CA 2.270 57.123 54.840 0.021 0.000 0.935 135 L CB -0.902 41.154 42.059 -0.005 0.000 1.193 135 L HN 1.855 nan 8.230 nan 0.000 0.493 136 G N 4.140 112.866 108.800 -0.124 0.000 2.384 136 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.668 136 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.668 136 G C -0.118 174.521 174.900 -0.436 0.000 1.280 136 G CA -0.154 44.812 45.100 -0.222 0.000 0.992 136 G HN 0.639 nan 8.290 nan 0.000 0.512 137 W N -0.278 120.911 121.300 -0.185 0.000 3.013 137 W HA 0.148 4.808 4.660 -0.000 0.000 0.280 137 W C 2.364 178.639 176.519 -0.406 0.000 1.249 137 W CA 0.450 57.411 57.345 -0.640 0.000 1.577 137 W CB -0.248 28.502 29.460 -1.183 0.000 1.057 137 W HN 0.358 nan 8.180 nan 0.000 0.613 138 M N 0.446 120.164 119.600 0.197 0.000 2.267 138 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 138 M C 1.649 178.047 176.300 0.164 0.000 1.063 138 M CA 1.863 57.322 55.300 0.265 0.000 1.090 138 M CB -1.930 30.810 32.600 0.234 0.000 1.392 138 M HN -0.049 nan 8.290 nan 0.000 0.422 139 T N -3.829 110.698 114.554 -0.044 0.000 3.132 139 T HA 0.187 4.537 4.350 -0.000 0.000 0.274 139 T C 0.491 175.089 174.700 -0.170 0.000 1.011 139 T CA -0.449 61.538 62.100 -0.189 0.000 0.899 139 T CB 0.266 68.833 68.868 -0.502 0.000 1.089 139 T HN 0.187 nan 8.240 nan 0.000 0.543 140 K N 1.768 121.978 120.400 -0.315 0.000 2.382 140 K HA 0.373 4.693 4.320 -0.000 0.000 0.286 140 K C 1.314 177.865 176.600 -0.083 0.000 1.062 140 K CA 0.947 56.992 56.287 -0.403 0.000 1.000 140 K CB -0.579 31.540 32.500 -0.635 0.000 0.954 140 K HN 0.444 nan 8.250 nan 0.000 0.470 141 G N 4.340 113.070 108.800 -0.117 0.000 2.153 141 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 141 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 141 G C 0.530 175.682 174.900 0.420 0.000 0.994 141 G CA 0.331 45.488 45.100 0.094 0.000 0.698 141 G HN 0.778 nan 8.290 nan 0.000 0.521 142 I N -0.022 120.790 120.570 0.404 0.000 2.916 142 I HA 0.064 4.234 4.170 -0.000 0.000 0.267 142 I C 2.182 178.301 176.117 0.004 0.000 1.263 142 I CA 0.705 62.029 61.300 0.041 0.000 1.471 142 I CB 0.006 37.847 38.000 -0.265 0.000 1.089 142 I HN 0.361 nan 8.210 nan 0.000 0.468 143 L N -0.117 121.169 121.223 0.105 0.000 2.599 143 L HA 0.087 4.427 4.340 -0.000 0.000 0.230 143 L C 0.019 176.917 176.870 0.048 0.000 1.141 143 L CA 0.335 55.162 54.840 -0.022 0.000 0.877 143 L CB -0.339 41.589 42.059 -0.218 0.000 1.009 143 L HN 0.200 nan 8.230 nan 0.000 0.447 144 D N -0.293 120.162 120.400 0.091 0.000 2.977 144 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 144 D C 0.607 176.929 176.300 0.035 0.000 1.267 144 D CA -0.348 53.680 54.000 0.047 0.000 0.884 144 D CB 1.596 42.442 40.800 0.076 0.000 1.667 144 D HN 0.000 nan 8.370 nan 0.000 0.536 145 K N 2.046 122.379 120.400 -0.112 0.000 2.160 145 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 145 K C 0.429 177.046 176.600 0.029 0.000 1.047 145 K CA 1.163 57.315 56.287 -0.224 0.000 0.930 145 K CB 0.132 31.909 32.500 -1.206 0.000 0.720 145 K HN 0.161 nan 8.250 nan 0.000 0.450 146 D N 1.260 121.688 120.400 0.046 0.000 2.178 146 D HA -0.095 4.544 4.640 -0.000 0.000 0.202 146 D C 1.801 178.206 176.300 0.175 0.000 0.974 146 D CA 1.936 56.035 54.000 0.164 0.000 0.841 146 D CB -0.040 40.829 40.800 0.115 0.000 0.953 146 D HN 0.603 nan 8.370 nan 0.000 0.478 147 T N -2.918 111.729 114.554 0.154 0.000 3.040 147 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 147 T C 0.702 175.482 174.700 0.134 0.000 1.058 147 T CA -0.538 61.648 62.100 0.145 0.000 0.988 147 T CB -0.347 68.600 68.868 0.132 0.000 0.993 147 T HN -0.063 nan 8.240 nan 0.000 0.519 148 Y N 2.101 122.387 120.300 -0.023 0.000 2.497 148 Y HA 0.223 4.773 4.550 -0.000 0.000 0.334 148 Y C 1.345 177.120 175.900 -0.208 0.000 1.199 148 Y CA -2.085 55.925 58.100 -0.149 0.000 1.425 148 Y CB 0.288 38.549 38.460 -0.332 0.000 1.291 148 Y HN 0.171 nan 8.280 nan 0.000 0.562 149 Y N 4.771 124.474 120.300 -0.994 0.000 2.102 149 Y HA -0.374 4.176 4.550 -0.000 0.000 0.280 149 Y C 1.408 176.741 175.900 -0.944 0.000 1.178 149 Y CA 2.376 59.936 58.100 -0.899 0.000 1.146 149 Y CB -0.733 37.161 38.460 -0.942 0.000 0.968 149 Y HN 0.765 nan 8.280 nan 0.000 0.504 150 Y N 0.082 119.609 120.300 -1.288 0.000 2.571 150 Y HA -0.070 4.480 4.550 -0.000 0.000 0.294 150 Y C 2.662 178.130 175.900 -0.721 0.000 1.141 150 Y CA 1.170 58.671 58.100 -0.998 0.000 1.308 150 Y CB -0.492 37.454 38.460 -0.856 0.000 1.002 150 Y HN 0.108 nan 8.280 nan 0.000 0.551 151 R N 0.087 120.334 120.500 -0.421 0.000 2.082 151 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 151 R C 2.509 178.663 176.300 -0.242 0.000 1.136 151 R CA 1.682 57.787 56.100 0.008 0.000 0.935 151 R CB -0.863 29.445 30.300 0.013 0.000 0.842 151 R HN 0.437 nan 8.270 nan 0.000 0.430 152 G N -0.080 108.488 108.800 -0.386 0.000 2.418 152 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 152 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 152 G C 1.463 176.277 174.900 -0.142 0.000 1.158 152 G CA 0.867 45.809 45.100 -0.263 0.000 0.771 152 G HN 0.242 nan 8.290 nan 0.000 0.545 153 V N 0.146 119.894 119.914 -0.276 0.000 2.287 153 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 153 V C 2.489 178.665 176.094 0.136 0.000 1.053 153 V CA 1.475 63.684 62.300 -0.151 0.000 1.027 153 V CB -0.730 30.927 31.823 -0.277 0.000 0.646 153 V HN 0.369 nan 8.190 nan 0.000 0.447 154 Y N -0.030 120.285 120.300 0.024 0.000 2.224 154 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 154 Y C 2.301 178.204 175.900 0.006 0.000 1.146 154 Y CA 0.703 58.825 58.100 0.037 0.000 1.182 154 Y CB -0.919 37.650 38.460 0.181 0.000 0.983 154 Y HN 0.186 nan 8.280 nan 0.000 0.524 155 L N -0.487 120.852 121.223 0.192 0.000 2.093 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 155 L C 2.008 178.959 176.870 0.136 0.000 1.085 155 L CA 1.276 56.187 54.840 0.118 0.000 0.755 155 L CB -0.518 41.562 42.059 0.034 0.000 0.904 155 L HN 0.083 nan 8.230 nan 0.000 0.435 156 D N 0.476 120.968 120.400 0.154 0.000 2.123 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 156 D C 2.239 178.691 176.300 0.254 0.000 0.992 156 D CA 1.565 55.706 54.000 0.235 0.000 0.833 156 D CB -0.071 40.837 40.800 0.181 0.000 0.954 156 D HN 0.334 nan 8.370 nan 0.000 0.455 157 A N 0.655 123.568 122.820 0.154 0.000 1.933 157 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 157 A C 2.546 180.212 177.584 0.137 0.000 1.175 157 A CA 1.084 53.208 52.037 0.145 0.000 0.628 157 A CB -0.670 18.190 19.000 -0.234 0.000 0.814 157 A HN 0.147 nan 8.150 nan 0.000 0.444 158 V N 0.086 120.027 119.914 0.045 0.000 2.358 158 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 158 V C 2.674 178.755 176.094 -0.022 0.000 1.047 158 V CA 2.299 64.600 62.300 0.002 0.000 1.035 158 V CB -0.767 31.043 31.823 -0.020 0.000 0.658 158 V HN 0.644 nan 8.190 nan 0.000 0.452 159 R N 1.202 121.700 120.500 -0.004 0.000 2.120 159 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 159 R C 2.100 178.170 176.300 -0.383 0.000 1.123 159 R CA 1.784 57.806 56.100 -0.130 0.000 0.975 159 R CB -0.978 29.323 30.300 0.002 0.000 0.866 159 R HN 0.437 nan 8.270 nan 0.000 0.446 160 A N 0.537 123.245 122.820 -0.188 0.000 1.908 160 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 160 A C 2.242 179.672 177.584 -0.256 0.000 1.181 160 A CA 1.706 53.626 52.037 -0.195 0.000 0.627 160 A CB -0.658 18.558 19.000 0.360 0.000 0.818 160 A HN 0.366 nan 8.150 nan 0.000 0.445 161 L N -0.798 120.346 121.223 -0.132 0.000 2.056 161 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 161 L C 2.605 179.326 176.870 -0.248 0.000 1.078 161 L CA 1.647 56.394 54.840 -0.156 0.000 0.749 161 L CB -0.608 41.407 42.059 -0.074 0.000 0.901 161 L HN 0.459 nan 8.230 nan 0.000 0.433 162 E N -0.415 119.634 120.200 -0.251 0.000 2.085 162 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 162 E C 2.266 178.630 176.600 -0.394 0.000 0.994 162 E CA 1.503 57.743 56.400 -0.266 0.000 0.801 162 E CB -0.173 29.398 29.700 -0.216 0.000 0.743 162 E HN 0.271 nan 8.360 nan 0.000 0.453 163 V N 1.472 121.055 119.914 -0.552 0.000 2.270 163 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 163 V C 2.297 177.711 176.094 -1.134 0.000 1.043 163 V CA 1.469 63.317 62.300 -0.753 0.000 1.014 163 V CB -0.312 30.981 31.823 -0.884 0.000 0.645 163 V HN 0.289 nan 8.190 nan 0.000 0.447 164 I N 0.844 120.823 120.570 -0.985 0.000 2.286 164 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 164 I C 2.543 178.264 176.117 -0.660 0.000 1.115 164 I CA 1.889 62.592 61.300 -0.995 0.000 1.392 164 I CB -0.061 37.669 38.000 -0.451 0.000 1.065 164 I HN 0.538 nan 8.210 nan 0.000 0.418 165 S N -0.587 114.854 115.700 -0.433 0.000 2.481 165 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 165 S C 1.902 176.369 174.600 -0.223 0.000 0.996 165 S CA 0.819 58.873 58.200 -0.243 0.000 0.942 165 S CB -0.530 62.566 63.200 -0.174 0.000 0.768 165 S HN 0.593 nan 8.310 nan 0.000 0.520 166 S N 0.211 115.703 115.700 -0.347 0.000 2.562 166 S HA 0.262 4.732 4.470 -0.000 0.000 0.221 166 S C 0.111 174.698 174.600 -0.023 0.000 0.975 166 S CA -0.593 57.485 58.200 -0.203 0.000 0.918 166 S CB -0.658 62.408 63.200 -0.223 0.000 0.772 166 S HN 0.311 nan 8.310 nan 0.000 0.531 167 F N 3.059 122.947 119.950 -0.103 0.000 2.429 167 F HA 0.387 4.914 4.527 -0.000 0.000 0.348 167 F C 1.282 177.059 175.800 -0.039 0.000 1.109 167 F CA -1.898 56.056 58.000 -0.077 0.000 1.232 167 F CB 0.214 39.172 39.000 -0.071 0.000 1.157 167 F HN -0.001 nan 8.300 nan 0.000 0.564 168 D N 0.931 121.427 120.400 0.160 0.000 2.144 168 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 168 D C 1.940 178.270 176.300 0.050 0.000 0.984 168 D CA 1.424 55.464 54.000 0.066 0.000 0.834 168 D CB -0.110 40.704 40.800 0.024 0.000 0.955 168 D HN 0.745 nan 8.370 nan 0.000 0.465 169 E N 0.756 121.004 120.200 0.081 0.000 2.502 169 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 169 E C 0.573 177.226 176.600 0.088 0.000 1.062 169 E CA 0.017 56.441 56.400 0.040 0.000 0.867 169 E CB 0.184 29.946 29.700 0.104 0.000 0.888 169 E HN 0.141 nan 8.360 nan 0.000 0.510 170 V N 0.651 120.660 119.914 0.158 0.000 2.483 170 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 170 V C -0.748 175.385 176.094 0.065 0.000 1.035 170 V CA -0.929 61.462 62.300 0.151 0.000 0.896 170 V CB 1.729 33.675 31.823 0.206 0.000 0.986 170 V HN 0.006 nan 8.190 nan 0.000 0.447 171 D N 4.207 124.641 120.400 0.057 0.000 2.374 171 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 171 D C 1.293 177.607 176.300 0.024 0.000 1.229 171 D CA 0.186 54.204 54.000 0.029 0.000 0.895 171 D CB 1.186 42.005 40.800 0.032 0.000 1.046 171 D HN 0.836 nan 8.370 nan 0.000 0.498 172 E N 1.085 121.286 120.200 0.003 0.000 2.219 172 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 172 E C 1.468 178.060 176.600 -0.014 0.000 0.998 172 E CA 1.337 57.726 56.400 -0.019 0.000 0.818 172 E CB -0.375 29.305 29.700 -0.033 0.000 0.741 172 E HN 0.514 nan 8.360 nan 0.000 0.477 173 T N -1.216 113.338 114.554 -0.001 0.000 3.113 173 T HA 0.051 4.401 4.350 -0.000 0.000 0.256 173 T C 1.127 175.838 174.700 0.018 0.000 1.131 173 T CA -0.084 62.018 62.100 0.004 0.000 1.074 173 T CB 0.029 68.900 68.868 0.006 0.000 0.944 173 T HN 0.040 nan 8.240 nan 0.000 0.516 174 R N 0.780 121.297 120.500 0.029 0.000 2.738 174 R HA 0.499 4.839 4.340 -0.000 0.000 0.280 174 R C -1.075 175.253 176.300 0.047 0.000 1.456 174 R CA -0.268 55.865 56.100 0.055 0.000 1.612 174 R CB 0.477 30.824 30.300 0.078 0.000 1.286 174 R HN 0.393 nan 8.270 nan 0.000 0.660 175 I N 0.489 121.065 120.570 0.010 0.000 2.378 175 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 175 I C 0.627 176.707 176.117 -0.061 0.000 0.992 175 I CA -0.746 60.533 61.300 -0.035 0.000 1.154 175 I CB 2.082 40.055 38.000 -0.045 0.000 1.315 175 I HN 0.266 nan 8.210 nan 0.000 0.448 176 G N 4.961 113.648 108.800 -0.189 0.000 2.441 176 G HA2 0.700 4.660 3.960 -0.000 0.000 0.334 176 G HA3 0.700 4.660 3.960 -0.000 0.000 0.334 176 G C -0.780 173.991 174.900 -0.216 0.000 1.161 176 G CA -0.495 44.477 45.100 -0.213 0.000 0.935 176 G HN 0.490 nan 8.290 nan 0.000 0.488 177 V N -1.766 118.142 119.914 -0.009 0.000 2.735 177 V HA 0.937 5.057 4.120 -0.000 0.000 0.310 177 V C -0.234 175.932 176.094 0.120 0.000 1.061 177 V CA -0.678 61.615 62.300 -0.012 0.000 0.913 177 V CB 1.418 33.318 31.823 0.128 0.000 1.005 177 V HN 0.952 nan 8.190 nan 0.000 0.428 178 T N 1.426 115.984 114.554 0.006 0.000 2.853 178 T HA 0.897 5.247 4.350 -0.000 0.000 0.311 178 T C -0.410 174.349 174.700 0.099 0.000 1.307 178 T CA 0.315 62.476 62.100 0.100 0.000 1.019 178 T CB 1.607 70.562 68.868 0.145 0.000 1.264 178 T HN 2.259 nan 8.240 nan 0.000 0.497 179 G N -0.025 108.851 108.800 0.126 0.000 2.328 179 G HA2 0.500 4.460 3.960 -0.000 0.000 0.299 179 G HA3 0.500 4.460 3.960 -0.000 0.000 0.299 179 G C -0.721 174.211 174.900 0.054 0.000 1.435 179 G CA -0.059 45.121 45.100 0.134 0.000 0.865 179 G HN 0.962 nan 8.290 nan 0.000 0.601 180 G N -0.803 108.023 108.800 0.042 0.000 2.420 180 G HA2 0.718 4.678 3.960 -0.000 0.000 0.331 180 G HA3 0.718 4.678 3.960 -0.000 0.000 0.331 180 G C 0.605 175.561 174.900 0.094 0.000 1.168 180 G CA 1.099 46.136 45.100 -0.106 0.000 0.936 180 G HN 2.127 nan 8.290 nan 0.000 0.479 181 S N 0.088 115.879 115.700 0.152 0.000 4.139 181 S HA -0.389 4.081 4.470 -0.000 0.000 0.603 181 S C 2.025 176.809 174.600 0.307 0.000 1.897 181 S CA 2.000 60.430 58.200 0.383 0.000 4.241 181 S CB -1.597 61.903 63.200 0.500 0.000 0.221 181 S HN 1.068 nan 8.310 nan 0.000 0.488 182 Q N 1.076 121.050 119.800 0.290 0.000 2.152 182 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 182 Q C 2.135 178.250 176.000 0.192 0.000 0.985 182 Q CA 2.329 58.334 55.803 0.336 0.000 0.863 182 Q CB -1.124 27.846 28.738 0.387 0.000 0.904 182 Q HN 0.807 nan 8.270 nan 0.000 0.422 183 G N -0.402 108.502 108.800 0.173 0.000 2.432 183 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 183 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 183 G C 1.268 176.238 174.900 0.118 0.000 1.135 183 G CA 0.668 45.863 45.100 0.159 0.000 0.767 183 G HN 0.530 nan 8.290 nan 0.000 0.550 184 G N 0.627 109.476 108.800 0.081 0.000 2.403 184 G HA2 0.133 4.093 3.960 -0.000 0.000 0.216 184 G HA3 0.133 4.093 3.960 -0.000 0.000 0.216 184 G C 1.729 176.632 174.900 0.004 0.000 1.154 184 G CA 1.225 46.343 45.100 0.029 0.000 0.784 184 G HN 0.527 nan 8.290 nan 0.000 0.538 185 G N 1.060 109.876 108.800 0.026 0.000 2.418 185 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G C 1.775 176.552 174.900 -0.206 0.000 1.158 185 G CA 0.647 45.721 45.100 -0.044 0.000 0.771 185 G HN 0.398 nan 8.290 nan 0.000 0.545 186 L N 0.464 121.543 121.223 -0.240 0.000 2.083 186 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 186 L C 3.162 179.714 176.870 -0.530 0.000 1.083 186 L CA 1.505 56.027 54.840 -0.530 0.000 0.752 186 L CB -0.905 40.729 42.059 -0.709 0.000 0.899 186 L HN 0.191 nan 8.230 nan 0.000 0.433 187 T N 0.285 114.721 114.554 -0.196 0.000 2.684 187 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 187 T C 1.945 176.595 174.700 -0.082 0.000 1.036 187 T CA 1.216 63.325 62.100 0.015 0.000 1.148 187 T CB -0.032 68.901 68.868 0.109 0.000 0.863 187 T HN 0.086 nan 8.240 nan 0.000 0.436 188 I N 1.448 121.943 120.570 -0.126 0.000 2.252 188 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 188 I C 2.879 178.860 176.117 -0.226 0.000 1.102 188 I CA 0.871 62.091 61.300 -0.133 0.000 1.385 188 I CB -1.630 36.312 38.000 -0.097 0.000 1.064 188 I HN 0.175 nan 8.210 nan 0.000 0.414 189 A N 0.957 123.555 122.820 -0.370 0.000 1.902 189 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 189 A C 2.588 179.908 177.584 -0.441 0.000 1.181 189 A CA 1.902 53.611 52.037 -0.547 0.000 0.623 189 A CB -0.731 17.603 19.000 -1.110 0.000 0.818 189 A HN 0.396 nan 8.150 nan 0.000 0.443 190 A N -0.043 122.563 122.820 -0.356 0.000 1.877 190 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 190 A C 2.501 179.996 177.584 -0.147 0.000 1.186 190 A CA 2.182 54.094 52.037 -0.208 0.000 0.620 190 A CB -1.068 17.890 19.000 -0.070 0.000 0.822 190 A HN 1.116 nan 8.150 nan 0.000 0.443 191 A N -0.580 122.167 122.820 -0.121 0.000 2.015 191 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 191 A C 2.344 179.843 177.584 -0.142 0.000 1.163 191 A CA 1.854 53.833 52.037 -0.097 0.000 0.646 191 A CB -0.685 18.277 19.000 -0.062 0.000 0.806 191 A HN 1.010 nan 8.150 nan 0.000 0.448 192 A N -0.860 121.841 122.820 -0.198 0.000 2.021 192 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 192 A C 1.816 179.245 177.584 -0.259 0.000 1.163 192 A CA 0.935 52.828 52.037 -0.242 0.000 0.676 192 A CB -0.234 18.603 19.000 -0.271 0.000 0.818 192 A HN 0.425 nan 8.150 nan 0.000 0.453 193 L N -1.033 120.031 121.223 -0.266 0.000 2.640 193 L HA 0.226 4.566 4.340 -0.000 0.000 0.230 193 L C 0.627 177.406 176.870 -0.151 0.000 1.123 193 L CA 0.157 54.849 54.840 -0.246 0.000 0.900 193 L CB 0.494 42.362 42.059 -0.319 0.000 1.146 193 L HN 0.288 nan 8.230 nan 0.000 0.484 194 S N -1.233 114.390 115.700 -0.129 0.000 2.540 194 S HA 0.265 4.735 4.470 -0.000 0.000 0.275 194 S C -0.237 174.314 174.600 -0.081 0.000 1.123 194 S CA -0.621 57.524 58.200 -0.091 0.000 0.907 194 S CB 1.544 64.696 63.200 -0.079 0.000 1.081 194 S HN 0.030 nan 8.310 nan 0.000 0.476 195 D N 3.236 123.595 120.400 -0.067 0.000 2.363 195 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 195 D C 1.543 177.813 176.300 -0.051 0.000 1.020 195 D CA 0.433 54.399 54.000 -0.057 0.000 0.892 195 D CB 0.059 40.830 40.800 -0.048 0.000 0.900 195 D HN 0.578 nan 8.370 nan 0.000 0.531 196 I N 0.830 121.367 120.570 -0.055 0.000 2.286 196 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 196 I C -1.310 174.783 176.117 -0.040 0.000 1.104 196 I CA 0.333 61.601 61.300 -0.053 0.000 1.397 196 I CB -1.133 36.825 38.000 -0.069 0.000 1.072 196 I HN -0.099 nan 8.210 nan 0.000 0.417 197 P HA 0.002 nan 4.420 nan 0.000 0.271 197 P C 0.228 177.524 177.300 -0.007 0.000 1.216 197 P CA 0.385 63.477 63.100 -0.013 0.000 0.771 197 P CB 0.722 32.423 31.700 0.003 0.000 0.864 198 K N 1.906 122.312 120.400 0.009 0.000 2.262 198 K HA 0.294 4.614 4.320 -0.000 0.000 0.200 198 K C 0.171 176.770 176.600 -0.002 0.000 1.049 198 K CA 0.429 56.719 56.287 0.004 0.000 0.979 198 K CB 0.277 32.792 32.500 0.024 0.000 0.773 198 K HN 0.580 nan 8.250 nan 0.000 0.474 199 A N -0.141 122.728 122.820 0.082 0.000 2.612 199 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 199 A C -1.816 175.965 177.584 0.329 0.000 1.075 199 A CA -0.571 51.564 52.037 0.163 0.000 0.680 199 A CB 1.685 20.777 19.000 0.154 0.000 1.279 199 A HN 0.121 nan 8.150 nan 0.000 0.411 200 A N 0.290 123.314 122.820 0.341 0.000 2.455 200 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 200 A C -1.408 176.170 177.584 -0.010 0.000 1.040 200 A CA -0.455 51.710 52.037 0.213 0.000 0.697 200 A CB 1.564 20.624 19.000 0.099 0.000 1.265 200 A HN 1.631 nan 8.150 nan 0.000 0.407 201 V N 1.470 121.358 119.914 -0.044 0.000 2.443 201 V HA 0.708 4.828 4.120 -0.000 0.000 0.293 201 V C 0.191 176.270 176.094 -0.025 0.000 1.021 201 V CA -0.189 61.977 62.300 -0.223 0.000 0.848 201 V CB 1.358 32.927 31.823 -0.423 0.000 0.998 201 V HN 1.362 nan 8.190 nan 0.000 0.424 202 A N 3.355 126.150 122.820 -0.041 0.000 2.285 202 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 202 A C -0.555 176.928 177.584 -0.168 0.000 1.266 202 A CA -0.648 51.356 52.037 -0.054 0.000 0.832 202 A CB 0.362 19.336 19.000 -0.045 0.000 1.163 202 A HN 0.850 nan 8.150 nan 0.000 0.499 203 D N 2.231 122.459 120.400 -0.288 0.000 2.390 203 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 203 D C -0.217 175.600 176.300 -0.805 0.000 1.144 203 D CA 0.351 53.896 54.000 -0.759 0.000 0.880 203 D CB -0.037 40.103 40.800 -1.099 0.000 1.182 203 D HN 0.606 nan 8.370 nan 0.000 0.451 204 Y N -0.307 119.902 120.300 -0.153 0.000 3.027 204 Y HA -0.192 4.358 4.550 -0.000 0.000 0.213 204 Y C -2.257 173.694 175.900 0.086 0.000 1.196 204 Y CA -1.370 56.710 58.100 -0.033 0.000 0.780 204 Y CB -2.126 36.328 38.460 -0.011 0.000 1.183 204 Y HN 0.273 nan 8.280 nan 0.000 0.395 205 P HA -0.007 nan 4.420 nan 0.000 0.268 205 P C -0.095 177.374 177.300 0.282 0.000 1.204 205 P CA 0.274 63.471 63.100 0.161 0.000 0.768 205 P CB 0.891 32.631 31.700 0.067 0.000 0.842 206 Y N 4.514 124.885 120.300 0.118 0.000 2.408 206 Y HA 0.311 4.861 4.550 -0.000 0.000 0.324 206 Y C 1.196 177.103 175.900 0.011 0.000 1.302 206 Y CA -0.699 57.436 58.100 0.059 0.000 1.384 206 Y CB 0.494 38.950 38.460 -0.007 0.000 1.367 206 Y HN 0.306 nan 8.280 nan 0.000 0.525 207 L N 2.005 122.863 121.223 -0.608 0.000 3.598 207 L HA -0.212 4.128 4.340 -0.000 0.000 0.422 207 L C -0.436 176.120 176.870 -0.523 0.000 1.262 207 L CA 0.812 55.322 54.840 -0.550 0.000 0.889 207 L CB -2.074 39.860 42.059 -0.209 0.000 1.857 207 L HN 0.486 nan 8.230 nan 0.000 0.858 208 S N 0.370 115.787 115.700 -0.473 0.000 2.538 208 S HA 0.646 5.116 4.470 -0.000 0.000 0.288 208 S C 0.468 174.840 174.600 -0.382 0.000 1.108 208 S CA 0.021 58.031 58.200 -0.316 0.000 0.971 208 S CB 1.659 64.826 63.200 -0.056 0.000 1.041 208 S HN 0.487 nan 8.310 nan 0.000 0.483 209 N N 2.824 121.370 118.700 -0.256 0.000 2.714 209 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 209 N C 0.045 175.470 175.510 -0.140 0.000 1.024 209 N CA 0.725 53.708 53.050 -0.112 0.000 0.726 209 N CB -1.819 36.678 38.487 0.017 0.000 0.908 209 N HN 0.602 nan 8.380 nan 0.000 0.542 210 F N 0.228 120.158 119.950 -0.034 0.000 2.192 210 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 210 F C 2.266 178.032 175.800 -0.056 0.000 1.079 210 F CA 1.810 59.767 58.000 -0.070 0.000 1.303 210 F CB -0.190 38.828 39.000 0.030 0.000 1.024 210 F HN 0.429 nan 8.300 nan 0.000 0.494 211 E N -0.235 120.066 120.200 0.168 0.000 2.077 211 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 211 E C 2.435 179.079 176.600 0.073 0.000 0.989 211 E CA 1.058 57.530 56.400 0.119 0.000 0.800 211 E CB -0.075 29.680 29.700 0.093 0.000 0.746 211 E HN 0.295 nan 8.360 nan 0.000 0.452 212 R N -0.083 120.446 120.500 0.048 0.000 2.093 212 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 212 R C 2.217 178.488 176.300 -0.048 0.000 1.101 212 R CA 1.004 57.119 56.100 0.025 0.000 0.979 212 R CB -0.125 30.216 30.300 0.069 0.000 0.877 212 R HN 0.108 nan 8.270 nan 0.000 0.441 213 A N 1.967 124.680 122.820 -0.178 0.000 1.892 213 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 213 A C 2.129 179.593 177.584 -0.201 0.000 1.188 213 A CA 1.833 53.611 52.037 -0.431 0.000 0.631 213 A CB -0.802 17.427 19.000 -1.285 0.000 0.822 213 A HN 0.601 nan 8.150 nan 0.000 0.447 214 I N -3.825 116.711 120.570 -0.056 0.000 2.830 214 I HA -0.060 4.110 4.170 -0.000 0.000 0.263 214 I C 0.819 176.992 176.117 0.092 0.000 1.230 214 I CA 1.720 63.070 61.300 0.083 0.000 1.480 214 I CB -0.318 37.784 38.000 0.170 0.000 1.095 214 I HN -0.011 nan 8.210 nan 0.000 0.455 215 D N 0.795 121.233 120.400 0.062 0.000 2.346 215 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 215 D C 2.121 178.461 176.300 0.067 0.000 1.001 215 D CA 0.722 54.761 54.000 0.066 0.000 0.871 215 D CB 0.778 41.609 40.800 0.052 0.000 0.943 215 D HN 0.324 nan 8.370 nan 0.000 0.518 216 V N 0.269 120.224 119.914 0.068 0.000 3.307 216 V HA 0.297 4.417 4.120 -0.000 0.000 0.244 216 V C 0.987 177.193 176.094 0.187 0.000 1.196 216 V CA 0.128 62.501 62.300 0.121 0.000 1.132 216 V CB 0.195 32.067 31.823 0.082 0.000 0.875 216 V HN 0.087 nan 8.190 nan 0.000 0.468 217 A N 0.385 123.294 122.820 0.149 0.000 2.531 217 A HA 0.343 4.663 4.320 -0.000 0.000 0.236 217 A C 0.699 178.343 177.584 0.100 0.000 1.062 217 A CA 0.469 52.612 52.037 0.177 0.000 0.760 217 A CB 0.086 19.242 19.000 0.260 0.000 0.995 217 A HN 0.451 nan 8.150 nan 0.000 0.501 218 L N 0.693 121.926 121.223 0.016 0.000 2.766 218 L HA 0.240 4.580 4.340 -0.000 0.000 0.242 218 L C 0.447 177.301 176.870 -0.028 0.000 1.136 218 L CA 0.223 55.037 54.840 -0.043 0.000 0.933 218 L CB -0.150 41.803 42.059 -0.177 0.000 1.241 218 L HN 0.728 nan 8.230 nan 0.000 0.522 219 E N -0.215 119.982 120.200 -0.005 0.000 2.410 219 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 219 E C -0.787 175.826 176.600 0.022 0.000 0.937 219 E CA -0.923 55.472 56.400 -0.009 0.000 0.793 219 E CB 1.683 31.352 29.700 -0.051 0.000 1.314 219 E HN -0.096 nan 8.360 nan 0.000 0.447 220 E N 1.396 121.604 120.200 0.013 0.000 2.425 220 E HA 0.058 4.407 4.350 -0.000 0.000 0.258 220 E C -1.751 174.794 176.600 -0.092 0.000 1.151 220 E CA -1.333 55.074 56.400 0.011 0.000 0.958 220 E CB 0.179 29.904 29.700 0.042 0.000 0.968 220 E HN 0.278 nan 8.360 nan 0.000 0.451 221 P HA 0.127 nan 4.420 nan 0.000 0.282 221 P C 0.557 177.893 177.300 0.060 0.000 1.373 221 P CA 0.073 63.100 63.100 -0.122 0.000 1.001 221 P CB 0.127 31.522 31.700 -0.509 0.000 1.489 222 Y N 0.843 121.263 120.300 0.201 0.000 2.256 222 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 222 Y C 2.048 178.031 175.900 0.138 0.000 1.155 222 Y CA 1.197 59.437 58.100 0.233 0.000 1.203 222 Y CB -1.215 37.387 38.460 0.236 0.000 0.980 222 Y HN -0.100 nan 8.280 nan 0.000 0.530 223 L N -0.272 121.102 121.223 0.251 0.000 2.549 223 L HA -0.148 4.192 4.340 -0.000 0.000 0.229 223 L C 1.854 178.793 176.870 0.115 0.000 1.158 223 L CA 0.809 55.746 54.840 0.162 0.000 0.842 223 L CB -0.491 41.643 42.059 0.125 0.000 0.952 223 L HN 0.304 nan 8.230 nan 0.000 0.452 224 E N 0.639 120.908 120.200 0.116 0.000 2.153 224 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 224 E C 2.222 178.848 176.600 0.043 0.000 0.988 224 E CA 1.064 57.521 56.400 0.094 0.000 0.811 224 E CB -0.043 29.724 29.700 0.113 0.000 0.746 224 E HN 0.548 nan 8.360 nan 0.000 0.466 225 I N 1.544 122.116 120.570 0.003 0.000 2.202 225 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 225 I C 1.715 177.601 176.117 -0.384 0.000 1.091 225 I CA 1.037 62.205 61.300 -0.219 0.000 1.368 225 I CB -0.285 37.636 38.000 -0.133 0.000 1.058 225 I HN 0.053 nan 8.210 nan 0.000 0.410 226 N N 0.566 119.215 118.700 -0.086 0.000 2.104 226 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 226 N C 1.915 177.459 175.510 0.057 0.000 1.024 226 N CA 1.631 54.712 53.050 0.051 0.000 0.853 226 N CB -0.441 38.119 38.487 0.122 0.000 1.008 226 N HN 0.163 nan 8.380 nan 0.000 0.424 227 S N 0.103 115.835 115.700 0.054 0.000 2.368 227 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 227 S C 1.608 176.262 174.600 0.089 0.000 1.030 227 S CA 0.713 58.958 58.200 0.075 0.000 0.999 227 S CB -0.442 62.807 63.200 0.082 0.000 0.844 227 S HN 0.384 nan 8.310 nan 0.000 0.459 228 F N 1.831 121.722 119.950 -0.097 0.000 2.134 228 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 228 F C 1.626 177.447 175.800 0.035 0.000 1.097 228 F CA 1.245 59.199 58.000 -0.076 0.000 1.264 228 F CB -0.391 38.505 39.000 -0.174 0.000 1.001 228 F HN 0.113 nan 8.300 nan 0.000 0.479 229 F N 0.775 120.768 119.950 0.072 0.000 2.216 229 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 229 F C 2.468 178.221 175.800 -0.078 0.000 1.085 229 F CA 1.099 59.076 58.000 -0.039 0.000 1.326 229 F CB -1.336 37.703 39.000 0.064 0.000 1.027 229 F HN -0.064 nan 8.300 nan 0.000 0.497 230 R N -0.048 120.529 120.500 0.129 0.000 2.092 230 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 230 R C 2.150 178.446 176.300 -0.007 0.000 1.119 230 R CA 1.195 57.331 56.100 0.060 0.000 0.970 230 R CB -0.252 30.082 30.300 0.057 0.000 0.864 230 R HN 0.205 nan 8.270 nan 0.000 0.440 231 R N -0.168 120.298 120.500 -0.056 0.000 2.246 231 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 231 R C -0.008 176.190 176.300 -0.170 0.000 0.984 231 R CA 0.499 56.541 56.100 -0.096 0.000 1.015 231 R CB 0.307 30.559 30.300 -0.080 0.000 0.930 231 R HN 0.183 nan 8.270 nan 0.000 0.475 232 N N -0.074 118.474 118.700 -0.254 0.000 2.707 232 N HA 0.086 4.826 4.740 -0.000 0.000 0.249 232 N C -0.353 175.063 175.510 -0.155 0.000 1.299 232 N CA -0.062 52.816 53.050 -0.286 0.000 0.769 232 N CB 1.926 40.036 38.487 -0.627 0.000 1.236 232 N HN 0.123 nan 8.380 nan 0.000 0.524 233 G N 0.308 109.055 108.800 -0.088 0.000 3.141 233 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 233 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 233 G C 0.717 175.580 174.900 -0.062 0.000 1.170 233 G CA -0.013 45.056 45.100 -0.053 0.000 0.769 233 G HN 0.383 nan 8.290 nan 0.000 0.546 234 S N 0.810 116.471 115.700 -0.066 0.000 2.533 234 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 234 S C -0.870 173.683 174.600 -0.078 0.000 1.304 234 S CA -0.887 57.278 58.200 -0.059 0.000 1.063 234 S CB 1.902 65.075 63.200 -0.046 0.000 0.881 234 S HN -0.038 nan 8.310 nan 0.000 0.493 235 P HA -0.079 nan 4.420 nan 0.000 0.216 235 P C 1.025 178.268 177.300 -0.095 0.000 1.150 235 P CA 1.118 64.159 63.100 -0.099 0.000 0.837 235 P CB 0.068 31.724 31.700 -0.073 0.000 0.786 236 E N -1.163 119.000 120.200 -0.062 0.000 2.110 236 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 236 E C 2.007 178.585 176.600 -0.035 0.000 0.988 236 E CA 1.396 57.770 56.400 -0.044 0.000 0.804 236 E CB -1.592 28.092 29.700 -0.027 0.000 0.745 236 E HN 0.221 nan 8.360 nan 0.000 0.458 237 T N 0.468 115.003 114.554 -0.031 0.000 2.746 237 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 237 T C 1.785 176.510 174.700 0.041 0.000 1.039 237 T CA 1.490 63.606 62.100 0.027 0.000 1.142 237 T CB -0.157 68.729 68.868 0.029 0.000 0.866 237 T HN 0.286 nan 8.240 nan 0.000 0.444 238 E N 0.387 120.488 120.200 -0.167 0.000 2.051 238 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 238 E C 2.222 178.699 176.600 -0.205 0.000 0.991 238 E CA 1.007 57.109 56.400 -0.497 0.000 0.799 238 E CB -0.050 29.145 29.700 -0.841 0.000 0.748 238 E HN 0.255 nan 8.360 nan 0.000 0.449 239 V N 1.057 120.894 119.914 -0.129 0.000 2.295 239 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 239 V C 2.558 178.644 176.094 -0.013 0.000 1.049 239 V CA 2.132 64.395 62.300 -0.062 0.000 1.024 239 V CB -0.731 31.062 31.823 -0.051 0.000 0.648 239 V HN 0.305 nan 8.190 nan 0.000 0.447 240 Q N 0.712 120.515 119.800 0.005 0.000 2.096 240 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 240 Q C 2.113 178.139 176.000 0.045 0.000 0.982 240 Q CA 2.349 58.168 55.803 0.027 0.000 0.850 240 Q CB -0.701 28.053 28.738 0.027 0.000 0.901 240 Q HN 0.592 nan 8.270 nan 0.000 0.422 241 A N -0.091 122.793 122.820 0.106 0.000 1.902 241 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 241 A C 1.962 179.572 177.584 0.043 0.000 1.181 241 A CA 1.878 53.984 52.037 0.116 0.000 0.623 241 A CB -0.522 18.715 19.000 0.396 0.000 0.818 241 A HN 0.431 nan 8.150 nan 0.000 0.443 242 M N -0.101 119.555 119.600 0.092 0.000 2.159 242 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 242 M C 2.047 178.342 176.300 -0.008 0.000 1.063 242 M CA 1.914 57.240 55.300 0.044 0.000 1.110 242 M CB -1.240 31.396 32.600 0.060 0.000 1.374 242 M HN 0.599 nan 8.290 nan 0.000 0.411 243 K N -0.109 120.290 120.400 -0.003 0.000 2.057 243 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 243 K C 1.840 178.466 176.600 0.044 0.000 1.049 243 K CA 1.782 58.060 56.287 -0.015 0.000 0.931 243 K CB -0.030 32.477 32.500 0.011 0.000 0.714 243 K HN 0.225 nan 8.250 nan 0.000 0.440 244 T N 2.363 116.958 114.554 0.068 0.000 2.635 244 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 244 T C 1.825 176.603 174.700 0.130 0.000 1.040 244 T CA 1.791 63.955 62.100 0.107 0.000 1.156 244 T CB -0.276 68.533 68.868 -0.098 0.000 0.863 244 T HN 0.196 nan 8.240 nan 0.000 0.430 245 L N 1.526 122.668 121.223 -0.134 0.000 2.127 245 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 245 L C 2.861 179.814 176.870 0.138 0.000 1.089 245 L CA 1.523 56.219 54.840 -0.241 0.000 0.757 245 L CB -0.795 40.830 42.059 -0.724 0.000 0.899 245 L HN 0.420 nan 8.230 nan 0.000 0.434 246 S N -1.244 114.503 115.700 0.078 0.000 2.442 246 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 246 S C 1.787 176.448 174.600 0.103 0.000 1.007 246 S CA 0.796 59.036 58.200 0.067 0.000 0.965 246 S CB -0.682 62.449 63.200 -0.115 0.000 0.773 246 S HN 0.425 nan 8.310 nan 0.000 0.504 247 Y N 0.578 120.934 120.300 0.093 0.000 2.439 247 Y HA 0.182 4.731 4.550 -0.000 0.000 0.292 247 Y C 1.310 177.228 175.900 0.030 0.000 1.130 247 Y CA 0.614 58.673 58.100 -0.068 0.000 1.254 247 Y CB -0.376 37.500 38.460 -0.974 0.000 1.000 247 Y HN 0.342 nan 8.280 nan 0.000 0.554 248 F N -1.657 118.690 119.950 0.660 0.000 2.706 248 F HA 0.143 4.670 4.527 -0.000 0.000 0.308 248 F C 0.618 176.825 175.800 0.677 0.000 1.095 248 F CA -0.656 57.768 58.000 0.706 0.000 1.244 248 F CB 0.213 39.472 39.000 0.432 0.000 1.063 248 F HN -0.231 nan 8.300 nan 0.000 0.582 249 D N 2.569 123.393 120.400 0.708 0.000 2.382 249 D HA 0.009 4.649 4.640 -0.000 0.000 0.259 249 D C 1.558 178.012 176.300 0.256 0.000 1.224 249 D CA 0.212 54.479 54.000 0.445 0.000 0.894 249 D CB 0.803 41.808 40.800 0.342 0.000 1.127 249 D HN 0.434 nan 8.370 nan 0.000 0.487 250 I N 2.244 122.894 120.570 0.135 0.000 2.756 250 I HA -0.203 3.967 4.170 -0.000 0.000 0.262 250 I C 2.111 178.231 176.117 0.006 0.000 1.225 250 I CA 0.687 62.023 61.300 0.060 0.000 1.472 250 I CB -0.418 37.578 38.000 -0.007 0.000 1.094 250 I HN 0.389 nan 8.210 nan 0.000 0.454 251 M N 0.773 120.348 119.600 -0.042 0.000 2.374 251 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 251 M C 1.055 177.189 176.300 -0.278 0.000 1.067 251 M CA 1.628 56.839 55.300 -0.148 0.000 1.103 251 M CB -0.517 31.972 32.600 -0.185 0.000 1.402 251 M HN 0.146 nan 8.290 nan 0.000 0.444 252 N N 1.047 119.648 118.700 -0.165 0.000 2.415 252 N HA 0.146 4.886 4.740 -0.000 0.000 0.176 252 N C 1.638 177.140 175.510 -0.014 0.000 1.042 252 N CA 0.910 53.811 53.050 -0.247 0.000 0.902 252 N CB 0.017 38.284 38.487 -0.367 0.000 0.986 252 N HN 0.434 nan 8.380 nan 0.000 0.447 253 L N 0.186 121.497 121.223 0.148 0.000 2.375 253 L HA 0.197 4.537 4.340 -0.000 0.000 0.215 253 L C 2.116 178.976 176.870 -0.017 0.000 1.108 253 L CA 0.156 55.083 54.840 0.145 0.000 0.830 253 L CB -0.144 41.936 42.059 0.034 0.000 0.959 253 L HN 0.016 nan 8.230 nan 0.000 0.457 254 A N 0.328 123.162 122.820 0.023 0.000 2.070 254 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 254 A C 2.058 179.635 177.584 -0.011 0.000 1.159 254 A CA 1.381 53.413 52.037 -0.009 0.000 0.656 254 A CB -0.827 18.192 19.000 0.032 0.000 0.800 254 A HN 0.651 nan 8.150 nan 0.000 0.453 255 Y N -1.225 119.059 120.300 -0.028 0.000 2.639 255 Y HA 0.110 4.660 4.550 -0.000 0.000 0.297 255 Y C 1.865 177.756 175.900 -0.015 0.000 1.151 255 Y CA 0.966 59.055 58.100 -0.018 0.000 1.335 255 Y CB -0.283 38.166 38.460 -0.018 0.000 0.994 255 Y HN 0.170 nan 8.280 nan 0.000 0.548 256 R N 0.281 120.355 120.500 -0.710 0.000 2.254 256 R HA 0.192 4.532 4.340 -0.000 0.000 0.195 256 R C -0.106 176.030 176.300 -0.273 0.000 0.957 256 R CA 0.153 55.898 56.100 -0.591 0.000 1.024 256 R CB 0.349 30.297 30.300 -0.587 0.000 0.952 256 R HN 0.134 nan 8.270 nan 0.000 0.484 257 V N 2.348 122.144 119.914 -0.197 0.000 2.508 257 V HA 0.049 4.169 4.120 -0.000 0.000 0.281 257 V C 0.675 176.715 176.094 -0.089 0.000 1.041 257 V CA 0.493 62.718 62.300 -0.125 0.000 1.016 257 V CB 1.323 33.089 31.823 -0.096 0.000 0.984 257 V HN 0.130 nan 8.190 nan 0.000 0.478 258 K N 3.413 123.768 120.400 -0.075 0.000 2.706 258 K HA 0.272 4.592 4.320 -0.000 0.000 0.203 258 K C -0.418 176.153 176.600 -0.049 0.000 1.102 258 K CA 0.024 56.278 56.287 -0.055 0.000 1.058 258 K CB 1.241 33.711 32.500 -0.051 0.000 0.779 258 K HN 0.624 nan 8.250 nan 0.000 0.483 259 V N -1.760 118.125 119.914 -0.048 0.000 3.019 259 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 259 V C -2.803 173.263 176.094 -0.047 0.000 1.094 259 V CA -3.019 59.247 62.300 -0.056 0.000 1.000 259 V CB 1.725 33.521 31.823 -0.044 0.000 1.060 259 V HN -0.143 nan 8.190 nan 0.000 0.443 260 P HA 0.277 nan 4.420 nan 0.000 0.265 260 P C -0.840 176.578 177.300 0.196 0.000 1.193 260 P CA 0.217 63.302 63.100 -0.025 0.000 0.765 260 P CB 0.637 32.072 31.700 -0.443 0.000 0.823 261 V N 4.379 124.407 119.914 0.189 0.000 2.588 261 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 261 V C -0.386 175.650 176.094 -0.097 0.000 1.042 261 V CA -0.638 61.696 62.300 0.057 0.000 0.877 261 V CB 1.934 33.772 31.823 0.024 0.000 0.996 261 V HN 0.330 nan 8.190 nan 0.000 0.425 262 L N 5.303 126.236 121.223 -0.482 0.000 2.362 262 L HA 0.831 5.170 4.340 -0.000 0.000 0.275 262 L C -0.700 176.066 176.870 -0.174 0.000 0.998 262 L CA -0.157 54.389 54.840 -0.490 0.000 0.820 262 L CB 1.564 42.919 42.059 -1.172 0.000 1.270 262 L HN 0.821 nan 8.230 nan 0.000 0.415 263 M N 3.500 123.069 119.600 -0.051 0.000 2.550 263 M HA 0.716 5.196 4.480 -0.000 0.000 0.292 263 M C -1.173 174.926 176.300 -0.336 0.000 1.221 263 M CA -0.324 54.895 55.300 -0.135 0.000 0.873 263 M CB 2.380 34.906 32.600 -0.123 0.000 1.727 263 M HN 0.778 nan 8.290 nan 0.000 0.459 264 S N 2.888 118.219 115.700 -0.615 0.000 2.566 264 S HA 0.898 5.368 4.470 -0.000 0.000 0.298 264 S C -1.166 173.246 174.600 -0.312 0.000 1.083 264 S CA -0.715 57.048 58.200 -0.728 0.000 0.978 264 S CB 2.138 64.425 63.200 -1.523 0.000 1.073 264 S HN 0.734 nan 8.310 nan 0.000 0.491 265 I N 0.921 121.408 120.570 -0.137 0.000 2.722 265 I HA 0.675 4.845 4.170 -0.000 0.000 0.292 265 I C -0.206 176.005 176.117 0.157 0.000 1.267 265 I CA -0.111 61.213 61.300 0.039 0.000 1.036 265 I CB 1.729 39.709 38.000 -0.034 0.000 1.281 265 I HN 1.019 nan 8.210 nan 0.000 0.423 266 G N 6.536 115.454 108.800 0.197 0.000 2.332 266 G HA2 0.484 4.444 3.960 -0.000 0.000 0.310 266 G HA3 0.484 4.444 3.960 -0.000 0.000 0.310 266 G C 0.443 175.458 174.900 0.192 0.000 1.123 266 G CA -0.528 44.713 45.100 0.235 0.000 0.873 266 G HN 0.737 nan 8.290 nan 0.000 0.460 267 L N 2.386 123.702 121.223 0.155 0.000 2.465 267 L HA 0.081 4.421 4.340 -0.000 0.000 0.224 267 L C 2.004 178.967 176.870 0.156 0.000 1.145 267 L CA 0.696 55.596 54.840 0.101 0.000 0.834 267 L CB -0.178 41.890 42.059 0.015 0.000 0.944 267 L HN 0.751 nan 8.230 nan 0.000 0.451 268 I N -4.238 116.453 120.570 0.202 0.000 3.891 268 I HA 0.204 4.374 4.170 -0.000 0.000 0.331 268 I C 0.231 176.524 176.117 0.294 0.000 1.406 268 I CA -0.407 61.058 61.300 0.276 0.000 1.139 268 I CB -0.113 37.980 38.000 0.154 0.000 1.056 268 I HN -0.087 nan 8.210 nan 0.000 0.399 269 D N 2.987 123.579 120.400 0.320 0.000 2.346 269 D HA 0.053 4.693 4.640 -0.000 0.000 0.260 269 D C 0.525 177.008 176.300 0.305 0.000 1.252 269 D CA 0.288 54.439 54.000 0.251 0.000 0.895 269 D CB 1.183 42.118 40.800 0.225 0.000 1.097 269 D HN 0.347 nan 8.370 nan 0.000 0.489 270 K N 2.200 122.633 120.400 0.055 0.000 2.367 270 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 270 K C 1.537 178.127 176.600 -0.017 0.000 1.027 270 K CA -0.083 56.138 56.287 -0.111 0.000 1.075 270 K CB 0.927 33.237 32.500 -0.316 0.000 0.845 270 K HN 0.206 nan 8.250 nan 0.000 0.529 271 V N 0.749 120.615 119.914 -0.080 0.000 2.403 271 V HA -0.067 4.053 4.120 -0.000 0.000 0.239 271 V C 1.015 177.121 176.094 0.019 0.000 1.041 271 V CA 1.266 63.431 62.300 -0.227 0.000 1.051 271 V CB 0.260 31.547 31.823 -0.894 0.000 0.704 271 V HN 0.313 nan 8.190 nan 0.000 0.472 272 T N -0.425 114.174 114.554 0.076 0.000 3.149 272 T HA 0.460 4.810 4.350 -0.000 0.000 0.373 272 T C -2.807 172.093 174.700 0.333 0.000 1.364 272 T CA -2.067 60.252 62.100 0.365 0.000 1.110 272 T CB 0.917 70.055 68.868 0.450 0.000 1.127 272 T HN 0.099 nan 8.240 nan 0.000 0.576 273 P HA 0.163 nan 4.420 nan 0.000 0.268 273 P C -1.807 175.606 177.300 0.188 0.000 1.205 273 P CA -1.301 61.978 63.100 0.299 0.000 0.771 273 P CB 0.302 32.157 31.700 0.259 0.000 0.858 274 P HA -0.265 nan 4.420 nan 0.000 0.216 274 P C 1.655 179.119 177.300 0.274 0.000 1.154 274 P CA 2.120 65.342 63.100 0.203 0.000 0.865 274 P CB -0.374 31.392 31.700 0.109 0.000 0.789 275 S N -0.859 114.873 115.700 0.054 0.000 2.387 275 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 275 S C 1.999 176.767 174.600 0.279 0.000 1.035 275 S CA 2.343 60.559 58.200 0.026 0.000 1.014 275 S CB -2.234 60.756 63.200 -0.350 0.000 0.836 275 S HN 0.350 nan 8.310 nan 0.000 0.466 276 T N -0.275 114.398 114.554 0.198 0.000 2.821 276 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 276 T C 1.773 176.601 174.700 0.213 0.000 1.046 276 T CA 1.096 63.311 62.100 0.191 0.000 1.139 276 T CB -0.879 68.043 68.868 0.090 0.000 0.871 276 T HN 0.264 nan 8.240 nan 0.000 0.454 277 V N 0.254 120.304 119.914 0.227 0.000 2.379 277 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 277 V C 2.336 178.508 176.094 0.131 0.000 1.044 277 V CA 1.300 63.690 62.300 0.151 0.000 1.036 277 V CB -0.887 30.995 31.823 0.099 0.000 0.664 277 V HN 0.374 nan 8.190 nan 0.000 0.453 278 F N 0.822 120.863 119.950 0.152 0.000 2.216 278 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 278 F C 2.396 178.328 175.800 0.219 0.000 1.085 278 F CA 1.384 59.498 58.000 0.190 0.000 1.326 278 F CB -0.641 38.465 39.000 0.176 0.000 1.027 278 F HN 0.097 nan 8.300 nan 0.000 0.497 279 A N -0.078 122.976 122.820 0.390 0.000 1.877 279 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 279 A C 2.414 180.133 177.584 0.224 0.000 1.186 279 A CA 1.770 53.928 52.037 0.202 0.000 0.620 279 A CB -1.300 17.787 19.000 0.145 0.000 0.822 279 A HN 0.308 nan 8.150 nan 0.000 0.443 280 A N -1.507 121.419 122.820 0.177 0.000 1.877 280 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 280 A C 2.165 179.834 177.584 0.142 0.000 1.186 280 A CA 1.697 53.813 52.037 0.132 0.000 0.620 280 A CB -0.879 18.169 19.000 0.080 0.000 0.822 280 A HN 0.735 nan 8.150 nan 0.000 0.443 281 Y N 1.386 121.691 120.300 0.009 0.000 2.128 281 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 281 Y C 1.959 177.855 175.900 -0.007 0.000 1.154 281 Y CA 2.188 60.264 58.100 -0.040 0.000 1.149 281 Y CB -0.239 38.132 38.460 -0.149 0.000 0.976 281 Y HN 0.313 nan 8.280 nan 0.000 0.505 282 N N -0.725 118.001 118.700 0.043 0.000 2.512 282 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 282 N C 0.880 176.244 175.510 -0.244 0.000 1.073 282 N CA 1.170 54.156 53.050 -0.107 0.000 0.911 282 N CB -0.384 38.093 38.487 -0.017 0.000 0.964 282 N HN 0.581 nan 8.380 nan 0.000 0.447 283 H N -0.689 118.326 119.070 -0.091 0.000 2.553 283 H HA 0.274 4.830 4.556 -0.000 0.000 0.265 283 H C 0.182 175.463 175.328 -0.078 0.000 0.964 283 H CA -0.184 55.818 56.048 -0.076 0.000 1.156 283 H CB 0.415 30.145 29.762 -0.053 0.000 1.411 283 H HN 0.010 nan 8.280 nan 0.000 0.558 284 L N 1.423 122.609 121.223 -0.061 0.000 2.410 284 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 284 L C 0.417 177.212 176.870 -0.124 0.000 1.152 284 L CA 0.415 55.190 54.840 -0.108 0.000 0.855 284 L CB 0.686 42.624 42.059 -0.200 0.000 1.129 284 L HN 0.285 nan 8.230 nan 0.000 0.463 285 E N 2.914 123.076 120.200 -0.062 0.000 2.683 285 E HA 0.320 4.670 4.350 -0.000 0.000 0.224 285 E C -0.939 175.633 176.600 -0.048 0.000 1.046 285 E CA -0.056 56.311 56.400 -0.056 0.000 0.811 285 E CB 1.123 30.815 29.700 -0.015 0.000 1.296 285 E HN 0.648 nan 8.360 nan 0.000 0.421 286 T N 1.362 115.877 114.554 -0.064 0.000 2.700 286 T HA 0.137 4.487 4.350 -0.000 0.000 0.307 286 T C -1.486 173.195 174.700 -0.032 0.000 1.580 286 T CA -0.783 61.291 62.100 -0.043 0.000 0.992 286 T CB 1.234 70.076 68.868 -0.044 0.000 1.577 286 T HN 0.283 nan 8.240 nan 0.000 0.496 287 K N 2.094 122.491 120.400 -0.005 0.000 2.453 287 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 287 K C -0.365 176.271 176.600 0.059 0.000 1.045 287 K CA 0.350 56.656 56.287 0.032 0.000 1.059 287 K CB -0.003 32.524 32.500 0.045 0.000 0.901 287 K HN 0.604 nan 8.250 nan 0.000 0.475 288 K N 2.314 122.760 120.400 0.077 0.000 2.556 288 K HA 0.369 4.689 4.320 -0.000 0.000 0.274 288 K C -1.589 175.149 176.600 0.229 0.000 0.966 288 K CA -1.080 55.282 56.287 0.126 0.000 0.865 288 K CB 1.897 34.391 32.500 -0.010 0.000 1.444 288 K HN 0.489 nan 8.250 nan 0.000 0.433 289 E N 1.753 122.119 120.200 0.277 0.000 2.321 289 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 289 E C -2.057 174.554 176.600 0.018 0.000 0.902 289 E CA -0.997 55.517 56.400 0.190 0.000 0.758 289 E CB 1.928 31.696 29.700 0.112 0.000 1.213 289 E HN 0.513 nan 8.360 nan 0.000 0.426 290 L N 4.227 125.264 121.223 -0.309 0.000 2.319 290 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 290 L C -1.357 175.284 176.870 -0.382 0.000 1.005 290 L CA -0.573 53.892 54.840 -0.625 0.000 0.828 290 L CB 1.094 42.256 42.059 -1.495 0.000 1.227 290 L HN 0.336 nan 8.230 nan 0.000 0.415 291 K N 4.780 125.022 120.400 -0.264 0.000 2.248 291 K HA 0.476 4.796 4.320 -0.000 0.000 0.281 291 K C -1.007 175.319 176.600 -0.457 0.000 1.054 291 K CA -0.434 55.687 56.287 -0.277 0.000 0.903 291 K CB 1.832 34.353 32.500 0.036 0.000 1.077 291 K HN 0.402 nan 8.250 nan 0.000 0.474 292 V N 4.665 124.261 119.914 -0.529 0.000 2.398 292 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 292 V C -0.976 174.800 176.094 -0.530 0.000 1.026 292 V CA -0.814 61.273 62.300 -0.356 0.000 0.868 292 V CB 0.681 32.427 31.823 -0.127 0.000 0.982 292 V HN 0.520 nan 8.190 nan 0.000 0.443 293 Y N 4.216 124.527 120.300 0.020 0.000 2.376 293 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 293 Y C 1.064 177.019 175.900 0.092 0.000 0.970 293 Y CA -0.856 57.301 58.100 0.095 0.000 1.248 293 Y CB 1.324 39.846 38.460 0.104 0.000 1.117 293 Y HN 0.606 nan 8.280 nan 0.000 0.476 294 R N 1.588 122.122 120.500 0.058 0.000 2.096 294 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 294 R C 0.332 176.462 176.300 -0.283 0.000 1.139 294 R CA 2.098 58.047 56.100 -0.253 0.000 0.952 294 R CB -0.500 29.414 30.300 -0.645 0.000 0.854 294 R HN 0.721 nan 8.270 nan 0.000 0.436 295 Y N -1.595 118.829 120.300 0.206 0.000 2.457 295 Y HA 0.318 4.868 4.550 -0.000 0.000 0.263 295 Y C -0.256 175.554 175.900 -0.149 0.000 1.164 295 Y CA -0.553 57.553 58.100 0.010 0.000 1.274 295 Y CB 0.184 38.597 38.460 -0.080 0.000 1.097 295 Y HN -0.134 nan 8.280 nan 0.000 0.523 296 F N -0.711 119.338 119.950 0.165 0.000 2.507 296 F HA 0.661 5.188 4.527 -0.000 0.000 0.327 296 F C 1.008 176.853 175.800 0.076 0.000 1.068 296 F CA -0.901 57.162 58.000 0.105 0.000 0.965 296 F CB 1.301 40.335 39.000 0.056 0.000 1.192 296 F HN -0.088 nan 8.300 nan 0.000 0.476 297 G N -0.717 108.213 108.800 0.217 0.000 3.194 297 G HA2 0.124 4.084 3.960 -0.000 0.000 0.160 297 G HA3 0.124 4.084 3.960 -0.000 0.000 0.160 297 G C -1.219 173.685 174.900 0.006 0.000 1.267 297 G CA -0.345 44.832 45.100 0.128 0.000 0.962 297 G HN 0.589 nan 8.290 nan 0.000 0.612 298 H N 1.319 120.296 119.070 -0.155 0.000 2.982 298 H HA 0.417 4.973 4.556 -0.000 0.000 0.261 298 H C 0.075 175.236 175.328 -0.279 0.000 1.603 298 H CA 0.176 55.981 56.048 -0.405 0.000 1.398 298 H CB -0.585 29.023 29.762 -0.256 0.000 1.693 298 H HN 0.557 nan 8.280 nan 0.000 0.535 299 E N 1.924 121.906 120.200 -0.364 0.000 2.432 299 E HA 0.033 4.383 4.350 -0.000 0.000 0.279 299 E C -1.342 175.356 176.600 0.163 0.000 1.099 299 E CA -1.219 55.187 56.400 0.011 0.000 0.859 299 E CB 0.594 30.378 29.700 0.141 0.000 1.402 299 E HN 0.223 nan 8.360 nan 0.000 0.451 300 Y N 1.699 122.061 120.300 0.103 0.000 2.721 300 Y HA 0.232 4.782 4.550 -0.000 0.000 0.329 300 Y C -0.419 175.466 175.900 -0.025 0.000 1.211 300 Y CA 0.474 58.619 58.100 0.074 0.000 1.512 300 Y CB 0.320 38.816 38.460 0.061 0.000 1.249 300 Y HN 0.348 nan 8.280 nan 0.000 0.549 301 I N 10.194 130.391 120.570 -0.622 0.000 2.359 301 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 301 I C -1.830 173.667 176.117 -1.034 0.000 1.018 301 I CA -2.073 58.625 61.300 -1.003 0.000 1.173 301 I CB 1.548 38.877 38.000 -1.119 0.000 1.326 301 I HN 0.545 nan 8.210 nan 0.000 0.462 302 P HA -0.211 nan 4.420 nan 0.000 0.215 302 P C 1.545 178.623 177.300 -0.369 0.000 1.157 302 P CA 1.304 64.082 63.100 -0.536 0.000 0.874 302 P CB 0.337 31.957 31.700 -0.132 0.000 0.790 303 A N -1.568 121.038 122.820 -0.357 0.000 1.972 303 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 303 A C 2.061 179.573 177.584 -0.120 0.000 1.169 303 A CA 1.247 53.188 52.037 -0.161 0.000 0.635 303 A CB -1.794 17.191 19.000 -0.025 0.000 0.810 303 A HN 0.139 nan 8.150 nan 0.000 0.446 304 F N 0.176 119.869 119.950 -0.427 0.000 2.259 304 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 304 F C 2.291 177.967 175.800 -0.205 0.000 1.088 304 F CA 1.736 59.579 58.000 -0.263 0.000 1.358 304 F CB -0.185 38.599 39.000 -0.361 0.000 1.040 304 F HN 0.243 nan 8.300 nan 0.000 0.505 305 Q N 0.164 119.800 119.800 -0.275 0.000 2.096 305 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 305 Q C 2.142 178.018 176.000 -0.206 0.000 0.982 305 Q CA 2.521 58.188 55.803 -0.227 0.000 0.850 305 Q CB -0.877 27.781 28.738 -0.133 0.000 0.901 305 Q HN 0.366 nan 8.270 nan 0.000 0.422 306 T N 0.981 115.439 114.554 -0.161 0.000 2.684 306 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 306 T C 1.388 176.008 174.700 -0.134 0.000 1.036 306 T CA 1.457 63.499 62.100 -0.096 0.000 1.148 306 T CB -0.173 68.665 68.868 -0.050 0.000 0.863 306 T HN 0.361 nan 8.240 nan 0.000 0.436 307 E N 1.167 121.222 120.200 -0.241 0.000 2.077 307 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 307 E C 2.219 178.601 176.600 -0.363 0.000 0.989 307 E CA 0.890 57.120 56.400 -0.283 0.000 0.800 307 E CB -0.247 29.225 29.700 -0.379 0.000 0.746 307 E HN 0.505 nan 8.360 nan 0.000 0.452 308 K N 1.191 121.242 120.400 -0.582 0.000 2.026 308 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 308 K C 2.362 178.915 176.600 -0.078 0.000 1.048 308 K CA 0.936 56.952 56.287 -0.451 0.000 0.929 308 K CB -0.131 32.143 32.500 -0.377 0.000 0.713 308 K HN 0.047 nan 8.250 nan 0.000 0.439 309 L N 0.474 121.708 121.223 0.018 0.000 2.046 309 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 309 L C 2.683 179.670 176.870 0.195 0.000 1.077 309 L CA 1.254 56.202 54.840 0.180 0.000 0.747 309 L CB -0.545 41.578 42.059 0.107 0.000 0.896 309 L HN 0.327 nan 8.230 nan 0.000 0.432 310 A N -0.414 122.461 122.820 0.092 0.000 1.930 310 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 310 A C 2.152 179.789 177.584 0.088 0.000 1.175 310 A CA 1.213 53.299 52.037 0.081 0.000 0.627 310 A CB -0.700 18.321 19.000 0.036 0.000 0.815 310 A HN 0.399 nan 8.150 nan 0.000 0.443 311 F N -0.562 119.331 119.950 -0.095 0.000 2.113 311 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 311 F C 1.820 177.611 175.800 -0.015 0.000 1.103 311 F CA 1.540 59.467 58.000 -0.122 0.000 1.248 311 F CB -0.211 38.638 39.000 -0.252 0.000 0.999 311 F HN 0.202 nan 8.300 nan 0.000 0.475 312 F N 1.114 121.223 119.950 0.265 0.000 2.186 312 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 312 F C 2.503 178.417 175.800 0.190 0.000 1.090 312 F CA 1.322 59.426 58.000 0.174 0.000 1.307 312 F CB -1.143 37.920 39.000 0.105 0.000 1.019 312 F HN -0.055 nan 8.300 nan 0.000 0.489 313 K N 0.569 121.195 120.400 0.376 0.000 2.044 313 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 313 K C 2.178 178.824 176.600 0.077 0.000 1.049 313 K CA 1.927 58.358 56.287 0.239 0.000 0.927 313 K CB -0.421 32.181 32.500 0.169 0.000 0.713 313 K HN 0.349 nan 8.250 nan 0.000 0.443 314 Q N -0.697 119.060 119.800 -0.072 0.000 2.050 314 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 314 Q C 1.802 177.614 176.000 -0.313 0.000 0.980 314 Q CA 1.420 57.059 55.803 -0.272 0.000 0.840 314 Q CB 0.042 28.468 28.738 -0.520 0.000 0.898 314 Q HN 0.520 nan 8.270 nan 0.000 0.424 315 H N -0.886 118.118 119.070 -0.111 0.000 2.547 315 H HA 0.120 4.676 4.556 -0.000 0.000 0.272 315 H C 1.606 176.949 175.328 0.024 0.000 0.971 315 H CA 0.628 56.613 56.048 -0.106 0.000 1.245 315 H CB 0.590 30.186 29.762 -0.277 0.000 1.440 315 H HN 0.259 nan 8.280 nan 0.000 0.540 316 L N -0.322 121.032 121.223 0.218 0.000 2.638 316 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 316 L C 0.498 177.467 176.870 0.165 0.000 1.099 316 L CA 0.323 55.295 54.840 0.220 0.000 0.883 316 L CB 0.489 42.753 42.059 0.340 0.000 1.136 316 L HN -0.060 nan 8.230 nan 0.000 0.492 317 K N 0.000 120.477 120.400 0.128 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.329 56.287 0.070 0.000 0.838 317 K CB 0.000 32.536 32.500 0.060 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543