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 1k4g_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.310 176.300 0.017 0.000 0.893 11 R CA 0.000 56.101 56.100 0.001 0.000 0.921 11 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 12 P HA 0.197 nan 4.420 nan 0.000 0.279 12 P C -0.243 177.107 177.300 0.084 0.000 1.276 12 P CA -0.563 62.569 63.100 0.052 0.000 0.801 12 P CB 1.026 32.758 31.700 0.054 0.000 1.127 13 R N -0.386 120.187 120.500 0.122 0.000 2.091 13 R HA -0.058 4.334 4.340 0.087 0.000 0.238 13 R C -0.246 176.227 176.300 0.288 0.000 1.136 13 R CA 1.203 57.409 56.100 0.176 0.000 0.959 13 R CB -0.127 30.283 30.300 0.182 0.000 0.856 13 R HN 0.532 nan 8.270 nan 0.000 0.437 14 F N -0.800 119.207 119.950 0.096 0.000 2.639 14 F HA 0.303 4.881 4.527 0.086 0.000 0.320 14 F C -1.659 174.209 175.800 0.114 0.000 1.128 14 F CA -0.579 57.491 58.000 0.117 0.000 1.037 14 F CB 2.068 41.154 39.000 0.143 0.000 1.288 14 F HN -0.156 nan 8.300 nan 0.000 0.463 15 S N 6.441 121.912 115.700 -0.382 0.000 2.706 15 S HA 0.482 5.004 4.470 0.087 0.000 0.270 15 S C -2.027 172.405 174.600 -0.279 0.000 1.163 15 S CA -0.362 57.728 58.200 -0.183 0.000 1.042 15 S CB 0.388 63.547 63.200 -0.068 0.000 1.079 15 S HN 0.578 nan 8.310 nan 0.000 0.474 16 F N 4.651 124.409 119.950 -0.320 0.000 2.415 16 F HA 0.751 5.329 4.527 0.086 0.000 0.348 16 F C -0.098 175.642 175.800 -0.100 0.000 1.119 16 F CA -0.482 57.383 58.000 -0.225 0.000 1.069 16 F CB 1.622 40.569 39.000 -0.088 0.000 1.124 16 F HN 0.453 nan 8.300 nan 0.000 0.472 17 S N 7.006 122.339 115.700 -0.611 0.000 2.561 17 S HA 0.649 5.170 4.470 0.087 0.000 0.303 17 S C -0.804 173.363 174.600 -0.722 0.000 1.110 17 S CA -0.670 57.199 58.200 -0.552 0.000 1.034 17 S CB 0.582 63.621 63.200 -0.268 0.000 1.010 17 S HN 0.551 nan 8.310 nan 0.000 0.482 18 I N 4.746 124.947 120.570 -0.614 0.000 2.304 18 I HA 0.351 4.573 4.170 0.087 0.000 0.291 18 I C 1.119 177.094 176.117 -0.237 0.000 1.018 18 I CA -0.479 60.559 61.300 -0.438 0.000 1.260 18 I CB 1.480 39.275 38.000 -0.342 0.000 1.390 18 I HN 0.834 nan 8.210 nan 0.000 0.475 19 A N 5.387 128.098 122.820 -0.182 0.000 1.984 19 A HA 0.606 4.977 4.320 0.087 0.000 0.214 19 A C 0.989 178.519 177.584 -0.090 0.000 1.173 19 A CA 0.873 52.838 52.037 -0.120 0.000 0.673 19 A CB 0.173 19.113 19.000 -0.101 0.000 0.830 19 A HN 0.732 nan 8.150 nan 0.000 0.453 20 A N -1.110 121.658 122.820 -0.087 0.000 2.606 20 A HA 0.776 5.148 4.320 0.087 0.000 0.293 20 A C -0.660 176.890 177.584 -0.056 0.000 1.082 20 A CA -0.748 51.252 52.037 -0.062 0.000 0.685 20 A CB 1.131 20.099 19.000 -0.054 0.000 1.284 20 A HN 0.291 nan 8.150 nan 0.000 0.408 21 R N -0.074 120.407 120.500 -0.032 0.000 2.774 21 R HA 0.701 5.093 4.340 0.087 0.000 0.272 21 R C -1.427 174.880 176.300 0.013 0.000 1.000 21 R CA -0.671 55.420 56.100 -0.014 0.000 0.906 21 R CB 2.510 32.807 30.300 -0.004 0.000 1.227 21 R HN 0.785 nan 8.270 nan 0.000 0.468 22 E N 0.869 121.092 120.200 0.039 0.000 2.448 22 E HA 0.306 4.708 4.350 0.087 0.000 0.288 22 E C -0.066 176.598 176.600 0.106 0.000 0.936 22 E CA 0.224 56.674 56.400 0.083 0.000 0.809 22 E CB 1.009 30.791 29.700 0.138 0.000 1.408 22 E HN 0.805 nan 8.360 nan 0.000 0.393 23 G N 4.506 113.353 108.800 0.079 0.000 2.561 23 G HA2 -0.394 3.618 3.960 0.087 0.000 0.289 23 G HA3 -0.394 3.618 3.960 0.087 0.000 0.289 23 G C 0.642 175.585 174.900 0.072 0.000 1.169 23 G CA 0.458 45.604 45.100 0.076 0.000 0.980 23 G HN 0.549 nan 8.290 nan 0.000 0.550 24 K N 1.423 121.872 120.400 0.081 0.000 2.418 24 K HA 0.482 4.854 4.320 0.087 0.000 0.195 24 K C 1.413 178.061 176.600 0.080 0.000 1.035 24 K CA 0.559 56.892 56.287 0.077 0.000 1.003 24 K CB 0.161 32.702 32.500 0.068 0.000 0.793 24 K HN 0.777 nan 8.250 nan 0.000 0.494 25 A N 1.915 124.784 122.820 0.082 0.000 2.425 25 A HA 0.347 4.718 4.320 0.087 0.000 0.249 25 A C -0.335 177.232 177.584 -0.029 0.000 1.084 25 A CA -0.101 51.941 52.037 0.008 0.000 0.781 25 A CB 0.294 19.257 19.000 -0.062 0.000 1.019 25 A HN 0.167 nan 8.150 nan 0.000 0.490 26 R N -0.002 120.466 120.500 -0.052 0.000 2.771 26 R HA 0.762 5.154 4.340 0.087 0.000 0.274 26 R C -0.712 175.550 176.300 -0.063 0.000 0.987 26 R CA -0.437 55.640 56.100 -0.038 0.000 0.908 26 R CB 2.133 32.447 30.300 0.023 0.000 1.213 26 R HN 0.665 nan 8.270 nan 0.000 0.468 27 T N -0.096 114.417 114.554 -0.068 0.000 2.916 27 T HA 0.797 5.199 4.350 0.087 0.000 0.298 27 T C -0.663 173.994 174.700 -0.071 0.000 1.031 27 T CA -0.022 62.040 62.100 -0.064 0.000 0.993 27 T CB 1.376 70.183 68.868 -0.101 0.000 1.045 27 T HN 0.768 nan 8.240 nan 0.000 0.454 28 G N 2.006 110.783 108.800 -0.038 0.000 2.529 28 G HA2 0.668 4.680 3.960 0.087 0.000 0.238 28 G HA3 0.668 4.680 3.960 0.087 0.000 0.238 28 G C -0.817 174.070 174.900 -0.022 0.000 1.207 28 G CA 0.077 45.116 45.100 -0.102 0.000 0.928 28 G HN 1.189 nan 8.290 nan 0.000 0.495 29 T N -1.918 112.605 114.554 -0.052 0.000 2.894 29 T HA 0.721 5.123 4.350 0.087 0.000 0.309 29 T C -1.126 173.619 174.700 0.074 0.000 1.208 29 T CA -0.576 61.536 62.100 0.021 0.000 1.016 29 T CB 1.905 70.754 68.868 -0.033 0.000 1.192 29 T HN 0.616 nan 8.240 nan 0.000 0.491 30 I N 1.682 122.288 120.570 0.060 0.000 2.382 30 I HA 0.359 4.581 4.170 0.087 0.000 0.286 30 I C -0.025 176.023 176.117 -0.114 0.000 1.002 30 I CA -0.711 60.552 61.300 -0.061 0.000 1.135 30 I CB 1.751 39.702 38.000 -0.082 0.000 1.288 30 I HN 0.660 nan 8.210 nan 0.000 0.448 31 E N 7.661 127.759 120.200 -0.170 0.000 2.174 31 E HA 0.598 5.000 4.350 0.087 0.000 0.282 31 E C -0.798 175.751 176.600 -0.084 0.000 0.992 31 E CA -0.456 55.886 56.400 -0.097 0.000 0.803 31 E CB 2.022 31.680 29.700 -0.070 0.000 1.090 31 E HN 0.475 nan 8.360 nan 0.000 0.396 32 M N 1.485 121.078 119.600 -0.012 0.000 2.691 32 M HA 0.299 4.831 4.480 0.087 0.000 0.293 32 M C 0.829 177.150 176.300 0.035 0.000 1.259 32 M CA -0.835 54.496 55.300 0.052 0.000 0.827 32 M CB 1.813 34.473 32.600 0.099 0.000 1.753 32 M HN 0.253 nan 8.290 nan 0.000 0.465 33 K N 0.337 120.764 120.400 0.045 0.000 2.063 33 K HA -0.088 4.284 4.320 0.087 0.000 0.208 33 K C 1.535 178.125 176.600 -0.016 0.000 1.048 33 K CA 1.573 57.868 56.287 0.013 0.000 0.928 33 K CB -0.014 32.494 32.500 0.014 0.000 0.713 33 K HN 0.453 nan 8.250 nan 0.000 0.442 34 R N 0.039 120.527 120.500 -0.020 0.000 2.323 34 R HA 0.054 4.446 4.340 0.087 0.000 0.198 34 R C 0.559 176.833 176.300 -0.043 0.000 0.988 34 R CA 0.355 56.423 56.100 -0.054 0.000 1.041 34 R CB 0.521 30.775 30.300 -0.077 0.000 0.926 34 R HN 0.259 nan 8.270 nan 0.000 0.476 35 G N -0.749 108.041 108.800 -0.017 0.000 2.356 35 G HA2 0.049 4.061 3.960 0.087 0.000 0.300 35 G HA3 0.049 4.061 3.960 0.087 0.000 0.300 35 G C -1.594 173.305 174.900 -0.002 0.000 1.331 35 G CA -1.031 44.057 45.100 -0.019 0.000 0.905 35 G HN -0.092 nan 8.290 nan 0.000 0.587 36 V N 0.422 120.334 119.914 -0.004 0.000 2.472 36 V HA 0.645 4.817 4.120 0.087 0.000 0.290 36 V C 0.200 176.307 176.094 0.023 0.000 1.037 36 V CA -0.506 61.794 62.300 -0.001 0.000 0.908 36 V CB 1.411 33.228 31.823 -0.011 0.000 0.985 36 V HN 0.601 nan 8.190 nan 0.000 0.454 37 I N 4.812 125.399 120.570 0.027 0.000 2.382 37 I HA 0.473 4.695 4.170 0.087 0.000 0.286 37 I C 0.219 176.366 176.117 0.051 0.000 1.002 37 I CA -0.476 60.854 61.300 0.049 0.000 1.135 37 I CB 1.322 39.351 38.000 0.048 0.000 1.288 37 I HN 0.490 nan 8.210 nan 0.000 0.448 38 R N 3.990 124.522 120.500 0.053 0.000 2.298 38 R HA 0.402 4.794 4.340 0.087 0.000 0.310 38 R C -0.023 176.317 176.300 0.067 0.000 1.068 38 R CA -0.309 55.820 56.100 0.048 0.000 0.957 38 R CB 0.980 31.300 30.300 0.033 0.000 1.003 38 R HN 0.651 nan 8.270 nan 0.000 0.454 39 T N 0.595 115.197 114.554 0.080 0.000 2.888 39 T HA 0.461 4.863 4.350 0.087 0.000 0.284 39 T C -2.588 172.144 174.700 0.053 0.000 1.017 39 T CA -2.862 59.295 62.100 0.096 0.000 1.022 39 T CB 2.109 71.074 68.868 0.162 0.000 1.013 39 T HN 0.187 nan 8.240 nan 0.000 0.465 40 P HA 0.413 nan 4.420 nan 0.000 0.268 40 P C -0.994 176.403 177.300 0.160 0.000 1.204 40 P CA -0.144 63.032 63.100 0.127 0.000 0.768 40 P CB 0.403 32.204 31.700 0.170 0.000 0.842 41 A N 3.448 126.386 122.820 0.196 0.000 2.355 41 A HA 0.710 5.082 4.320 0.087 0.000 0.324 41 A C -1.433 176.340 177.584 0.316 0.000 1.117 41 A CA -0.491 51.662 52.037 0.193 0.000 0.785 41 A CB 0.616 19.670 19.000 0.090 0.000 1.254 41 A HN 0.476 nan 8.150 nan 0.000 0.453 42 F N 1.929 121.965 119.950 0.143 0.000 2.467 42 F HA 0.679 5.255 4.527 0.082 0.000 0.336 42 F C -0.400 175.434 175.800 0.057 0.000 1.123 42 F CA -0.820 57.270 58.000 0.151 0.000 0.964 42 F CB 1.610 40.695 39.000 0.141 0.000 1.136 42 F HN 0.481 nan 8.300 nan 0.000 0.447 43 M N 8.350 127.541 119.600 -0.681 0.000 2.066 43 M HA 0.360 4.892 4.480 0.087 0.000 0.340 43 M C -2.475 173.428 176.300 -0.661 0.000 1.053 43 M CA -1.786 53.208 55.300 -0.511 0.000 0.983 43 M CB 1.325 33.689 32.600 -0.394 0.000 1.520 43 M HN 0.330 nan 8.290 nan 0.000 0.428 44 P HA 0.096 nan 4.420 nan 0.000 0.269 44 P C -0.845 176.291 177.300 -0.275 0.000 1.209 44 P CA -0.292 62.666 63.100 -0.237 0.000 0.776 44 P CB 0.636 32.253 31.700 -0.139 0.000 0.876 45 V N 2.931 122.723 119.914 -0.202 0.000 2.407 45 V HA 0.509 4.681 4.120 0.087 0.000 0.278 45 V C 0.964 176.967 176.094 -0.152 0.000 1.037 45 V CA -0.206 61.990 62.300 -0.173 0.000 0.900 45 V CB 1.106 32.856 31.823 -0.122 0.000 0.983 45 V HN 0.705 nan 8.190 nan 0.000 0.459 46 G N 2.723 111.426 108.800 -0.162 0.000 2.504 46 G HA2 0.410 4.422 3.960 0.087 0.000 0.326 46 G HA3 0.410 4.422 3.960 0.087 0.000 0.326 46 G C 0.613 175.454 174.900 -0.097 0.000 1.073 46 G CA -0.091 44.925 45.100 -0.140 0.000 1.030 46 G HN 0.673 nan 8.290 nan 0.000 0.448 47 T N 2.495 116.986 114.554 -0.105 0.000 2.542 47 T HA -0.012 4.390 4.350 0.087 0.000 0.257 47 T C 1.842 176.480 174.700 -0.103 0.000 1.111 47 T CA 1.647 63.658 62.100 -0.148 0.000 1.203 47 T CB -0.011 68.728 68.868 -0.215 0.000 0.866 47 T HN 0.623 nan 8.240 nan 0.000 0.399 48 A N 0.301 123.076 122.820 -0.075 0.000 3.249 48 A HA 0.711 5.083 4.320 0.087 0.000 0.297 48 A C 0.894 178.500 177.584 0.038 0.000 1.302 48 A CA 0.191 52.231 52.037 0.006 0.000 1.074 48 A CB -1.060 17.945 19.000 0.008 0.000 1.132 48 A HN 1.117 nan 8.150 nan 0.000 0.575 49 A N -0.266 122.577 122.820 0.038 0.000 2.869 49 A HA -0.052 4.320 4.320 0.087 0.000 0.280 49 A C 0.559 178.134 177.584 -0.014 0.000 1.458 49 A CA 1.419 53.491 52.037 0.059 0.000 0.776 49 A CB -2.162 16.979 19.000 0.234 0.000 1.028 49 A HN 2.195 nan 8.150 nan 0.000 0.547 50 T N -1.490 113.034 114.554 -0.051 0.000 3.291 50 T HA 0.460 4.862 4.350 0.087 0.000 0.344 50 T C -0.674 173.973 174.700 -0.088 0.000 1.293 50 T CA 0.300 62.359 62.100 -0.070 0.000 1.108 50 T CB 1.228 70.060 68.868 -0.060 0.000 1.231 50 T HN 1.191 nan 8.240 nan 0.000 0.474 51 V N 6.427 126.280 119.914 -0.101 0.000 2.370 51 V HA 0.312 4.484 4.120 0.087 0.000 0.257 51 V C 1.035 177.090 176.094 -0.065 0.000 1.064 51 V CA -0.516 61.720 62.300 -0.106 0.000 0.975 51 V CB 0.299 32.042 31.823 -0.134 0.000 1.067 51 V HN 0.946 nan 8.190 nan 0.000 0.485 52 K N 5.141 125.505 120.400 -0.061 0.000 2.386 52 K HA -0.155 4.217 4.320 0.087 0.000 0.255 52 K C 1.082 177.662 176.600 -0.033 0.000 1.134 52 K CA 0.899 57.159 56.287 -0.045 0.000 1.203 52 K CB -0.307 32.167 32.500 -0.043 0.000 0.768 52 K HN 1.321 nan 8.250 nan 0.000 0.501 53 A N 2.930 125.731 122.820 -0.032 0.000 2.847 53 A HA -0.194 4.178 4.320 0.087 0.000 0.263 53 A C -0.347 177.229 177.584 -0.012 0.000 1.391 53 A CA 1.378 53.399 52.037 -0.026 0.000 0.866 53 A CB -1.886 17.096 19.000 -0.031 0.000 1.057 53 A HN 0.582 nan 8.150 nan 0.000 0.673 54 L N -1.212 120.006 121.223 -0.007 0.000 2.431 54 L HA 0.445 4.837 4.340 0.087 0.000 0.266 54 L C 0.325 177.208 176.870 0.022 0.000 0.978 54 L CA -0.866 53.983 54.840 0.015 0.000 0.822 54 L CB 1.982 44.056 42.059 0.025 0.000 1.310 54 L HN 0.247 nan 8.230 nan 0.000 0.409 55 K N 2.464 122.889 120.400 0.042 0.000 2.202 55 K HA 0.186 4.558 4.320 0.087 0.000 0.264 55 K C -1.676 174.984 176.600 0.101 0.000 1.010 55 K CA -1.451 54.869 56.287 0.055 0.000 0.940 55 K CB 1.089 33.623 32.500 0.057 0.000 0.983 55 K HN 0.230 nan 8.250 nan 0.000 0.475 56 P HA -0.250 nan 4.420 nan 0.000 0.218 56 P C 0.790 178.269 177.300 0.299 0.000 1.148 56 P CA 1.308 64.581 63.100 0.289 0.000 0.822 56 P CB 0.127 32.033 31.700 0.344 0.000 0.784 57 E N -1.170 119.131 120.200 0.169 0.000 2.153 57 E HA -0.140 4.262 4.350 0.087 0.000 0.194 57 E C 1.252 177.935 176.600 0.138 0.000 0.988 57 E CA 1.496 57.970 56.400 0.123 0.000 0.811 57 E CB -1.423 28.322 29.700 0.076 0.000 0.746 57 E HN 0.147 nan 8.360 nan 0.000 0.466 58 T N 1.096 115.732 114.554 0.137 0.000 2.857 58 T HA -0.051 4.351 4.350 0.087 0.000 0.266 58 T C 2.076 176.870 174.700 0.158 0.000 1.048 58 T CA 1.112 63.291 62.100 0.132 0.000 1.139 58 T CB -0.098 68.836 68.868 0.109 0.000 0.874 58 T HN 0.034 nan 8.240 nan 0.000 0.455 59 V N 1.813 121.839 119.914 0.188 0.000 2.295 59 V HA -0.153 4.019 4.120 0.087 0.000 0.246 59 V C 2.658 178.930 176.094 0.296 0.000 1.049 59 V CA 1.632 64.052 62.300 0.198 0.000 1.024 59 V CB -0.548 31.355 31.823 0.133 0.000 0.648 59 V HN 0.248 nan 8.190 nan 0.000 0.447 60 R N 1.229 121.961 120.500 0.387 0.000 2.092 60 R HA -0.048 4.344 4.340 0.087 0.000 0.231 60 R C 2.123 178.527 176.300 0.173 0.000 1.119 60 R CA 1.817 58.090 56.100 0.289 0.000 0.970 60 R CB -1.045 29.327 30.300 0.121 0.000 0.864 60 R HN 0.431 nan 8.270 nan 0.000 0.440 61 A N -0.390 122.519 122.820 0.148 0.000 1.978 61 A HA -0.169 4.203 4.320 0.087 0.000 0.220 61 A C 2.100 179.765 177.584 0.135 0.000 1.170 61 A CA 2.082 54.188 52.037 0.116 0.000 0.636 61 A CB -1.187 17.880 19.000 0.111 0.000 0.810 61 A HN 0.637 nan 8.150 nan 0.000 0.448 62 T N -4.483 110.168 114.554 0.162 0.000 3.035 62 T HA 0.332 4.734 4.350 0.087 0.000 0.268 62 T C 1.444 176.250 174.700 0.177 0.000 1.109 62 T CA 1.349 63.555 62.100 0.177 0.000 1.119 62 T CB -0.048 68.919 68.868 0.166 0.000 0.900 62 T HN 1.685 nan 8.240 nan 0.000 0.503 63 G N 0.767 109.666 108.800 0.165 0.000 2.192 63 G HA2 0.070 4.082 3.960 0.087 0.000 0.193 63 G HA3 0.070 4.082 3.960 0.087 0.000 0.193 63 G C 0.278 175.281 174.900 0.171 0.000 0.999 63 G CA -0.178 45.011 45.100 0.149 0.000 0.659 63 G HN 1.118 nan 8.290 nan 0.000 0.503 64 A N 0.439 123.388 122.820 0.215 0.000 2.520 64 A HA 0.505 4.877 4.320 0.087 0.000 0.245 64 A C 1.057 178.833 177.584 0.320 0.000 1.072 64 A CA 1.089 53.273 52.037 0.246 0.000 0.761 64 A CB 0.265 19.395 19.000 0.217 0.000 1.004 64 A HN 0.190 nan 8.150 nan 0.000 0.499 65 D N 0.646 121.199 120.400 0.255 0.000 2.388 65 D HA 0.206 4.898 4.640 0.087 0.000 0.208 65 D C 0.270 176.787 176.300 0.362 0.000 1.035 65 D CA 0.840 54.987 54.000 0.245 0.000 0.875 65 D CB 0.444 41.327 40.800 0.138 0.000 0.984 65 D HN 0.585 nan 8.370 nan 0.000 0.508 66 I N 0.528 121.284 120.570 0.310 0.000 2.841 66 I HA 0.303 4.525 4.170 0.087 0.000 0.298 66 I C -1.733 174.348 176.117 -0.060 0.000 1.304 66 I CA -0.991 60.451 61.300 0.237 0.000 1.019 66 I CB 2.353 40.407 38.000 0.089 0.000 1.282 66 I HN -0.222 nan 8.210 nan 0.000 0.432 67 I N 4.105 124.514 120.570 -0.270 0.000 3.002 67 I HA 0.587 4.809 4.170 0.087 0.000 0.310 67 I C -1.815 174.109 176.117 -0.322 0.000 1.087 67 I CA -0.936 60.092 61.300 -0.452 0.000 1.017 67 I CB 2.123 39.623 38.000 -0.834 0.000 1.226 67 I HN 0.636 nan 8.210 nan 0.000 0.443 68 L N 2.700 123.748 121.223 -0.291 0.000 2.322 68 L HA 0.827 5.219 4.340 0.087 0.000 0.279 68 L C -0.025 176.743 176.870 -0.170 0.000 1.036 68 L CA -0.196 54.521 54.840 -0.206 0.000 0.807 68 L CB 1.451 43.407 42.059 -0.173 0.000 1.226 68 L HN 0.906 nan 8.230 nan 0.000 0.433 69 G N 2.644 111.376 108.800 -0.114 0.000 2.416 69 G HA2 0.293 4.305 3.960 0.087 0.000 0.324 69 G HA3 0.293 4.305 3.960 0.087 0.000 0.324 69 G C -0.970 173.928 174.900 -0.003 0.000 1.194 69 G CA -0.631 44.425 45.100 -0.073 0.000 0.922 69 G HN 0.787 nan 8.290 nan 0.000 0.467 70 N N 2.250 120.975 118.700 0.041 0.000 2.402 70 N HA 0.116 4.907 4.740 0.087 0.000 0.259 70 N C 1.379 176.987 175.510 0.162 0.000 1.167 70 N CA -0.316 52.821 53.050 0.144 0.000 0.949 70 N CB 0.999 39.639 38.487 0.256 0.000 1.212 70 N HN 0.427 nan 8.380 nan 0.000 0.493 71 T N 1.088 115.722 114.554 0.134 0.000 2.720 71 T HA -0.238 4.164 4.350 0.087 0.000 0.268 71 T C 1.548 176.318 174.700 0.117 0.000 1.037 71 T CA 1.173 63.339 62.100 0.110 0.000 1.144 71 T CB -0.348 68.588 68.868 0.113 0.000 0.864 71 T HN 0.561 nan 8.240 nan 0.000 0.444 72 Y N 1.747 122.063 120.300 0.026 0.000 2.128 72 Y HA -0.258 4.343 4.550 0.086 0.000 0.284 72 Y C 2.547 178.403 175.900 -0.074 0.000 1.154 72 Y CA 1.596 59.654 58.100 -0.069 0.000 1.149 72 Y CB -0.515 37.834 38.460 -0.185 0.000 0.976 72 Y HN 0.404 nan 8.280 nan 0.000 0.505 73 H N -0.374 118.699 119.070 0.005 0.000 2.357 73 H HA -0.096 4.513 4.556 0.089 0.000 0.301 73 H C 2.390 177.670 175.328 -0.080 0.000 1.082 73 H CA 1.774 57.791 56.048 -0.051 0.000 1.342 73 H CB -0.329 29.486 29.762 0.088 0.000 1.389 73 H HN 0.382 nan 8.280 nan 0.000 0.511 74 L N 0.957 122.227 121.223 0.079 0.000 2.141 74 L HA -0.174 4.218 4.340 0.087 0.000 0.209 74 L C 2.824 179.660 176.870 -0.056 0.000 1.094 74 L CA 1.035 55.885 54.840 0.017 0.000 0.763 74 L CB -0.396 41.677 42.059 0.023 0.000 0.908 74 L HN 0.295 nan 8.230 nan 0.000 0.437 75 M N -1.689 117.855 119.600 -0.093 0.000 2.394 75 M HA -0.104 4.428 4.480 0.087 0.000 0.264 75 M C 1.787 177.961 176.300 -0.209 0.000 1.073 75 M CA 1.687 56.905 55.300 -0.137 0.000 1.111 75 M CB -0.197 32.329 32.600 -0.124 0.000 1.401 75 M HN 0.139 nan 8.290 nan 0.000 0.448 76 L N -0.287 120.798 121.223 -0.230 0.000 2.194 76 L HA 0.105 4.497 4.340 0.087 0.000 0.197 76 L C 2.790 179.599 176.870 -0.101 0.000 1.106 76 L CA 0.539 55.252 54.840 -0.212 0.000 0.785 76 L CB -0.647 41.253 42.059 -0.264 0.000 0.960 76 L HN 0.222 nan 8.230 nan 0.000 0.465 77 R N 1.081 121.545 120.500 -0.060 0.000 2.126 77 R HA -0.135 4.257 4.340 0.087 0.000 0.224 77 R C -0.487 175.808 176.300 -0.008 0.000 1.128 77 R CA 2.233 58.326 56.100 -0.012 0.000 0.895 77 R CB -1.670 28.651 30.300 0.034 0.000 0.817 77 R HN 0.215 nan 8.270 nan 0.000 0.435 78 P HA 0.230 nan 4.420 nan 0.000 0.222 78 P C -0.360 176.891 177.300 -0.080 0.000 1.157 78 P CA 1.218 64.302 63.100 -0.027 0.000 0.816 78 P CB 0.243 31.923 31.700 -0.033 0.000 0.813 79 G N -0.381 108.363 108.800 -0.093 0.000 2.906 79 G HA2 0.097 4.109 3.960 0.087 0.000 0.686 79 G HA3 0.097 4.109 3.960 0.087 0.000 0.686 79 G C 0.650 175.478 174.900 -0.121 0.000 1.170 79 G CA -0.320 44.721 45.100 -0.100 0.000 0.775 79 G HN 0.258 nan 8.290 nan 0.000 0.630 80 A N 1.113 123.873 122.820 -0.099 0.000 1.873 80 A HA 0.121 4.493 4.320 0.087 0.000 0.215 80 A C 2.095 179.620 177.584 -0.098 0.000 1.186 80 A CA 2.432 54.414 52.037 -0.092 0.000 0.616 80 A CB -0.383 18.582 19.000 -0.060 0.000 0.823 80 A HN 0.898 nan 8.150 nan 0.000 0.442 81 E N -0.623 119.530 120.200 -0.078 0.000 2.110 81 E HA -0.153 4.248 4.350 0.087 0.000 0.193 81 E C 2.148 178.694 176.600 -0.091 0.000 0.988 81 E CA 1.335 57.694 56.400 -0.068 0.000 0.804 81 E CB -0.205 29.467 29.700 -0.046 0.000 0.745 81 E HN 0.639 nan 8.360 nan 0.000 0.458 82 R N 0.317 120.749 120.500 -0.113 0.000 2.075 82 R HA -0.033 4.359 4.340 0.087 0.000 0.232 82 R C 2.124 178.292 176.300 -0.220 0.000 1.126 82 R CA 1.124 57.142 56.100 -0.138 0.000 0.963 82 R CB -0.238 29.983 30.300 -0.132 0.000 0.858 82 R HN 0.168 nan 8.270 nan 0.000 0.435 83 I N 0.872 121.264 120.570 -0.296 0.000 2.286 83 I HA -0.225 3.997 4.170 0.087 0.000 0.248 83 I C 2.480 178.457 176.117 -0.233 0.000 1.115 83 I CA 1.200 62.250 61.300 -0.418 0.000 1.392 83 I CB -0.324 37.430 38.000 -0.410 0.000 1.065 83 I HN 0.344 nan 8.210 nan 0.000 0.418 84 A N 0.742 123.467 122.820 -0.158 0.000 1.898 84 A HA -0.203 4.169 4.320 0.087 0.000 0.216 84 A C 2.297 179.832 177.584 -0.083 0.000 1.181 84 A CA 1.450 53.420 52.037 -0.112 0.000 0.620 84 A CB -0.396 18.545 19.000 -0.099 0.000 0.819 84 A HN 0.296 nan 8.150 nan 0.000 0.442 85 K N -0.857 119.494 120.400 -0.082 0.000 2.147 85 K HA -0.055 4.316 4.320 0.087 0.000 0.205 85 K C 1.106 177.682 176.600 -0.041 0.000 1.049 85 K CA 0.879 57.134 56.287 -0.053 0.000 0.936 85 K CB -0.208 32.263 32.500 -0.049 0.000 0.722 85 K HN 0.285 nan 8.250 nan 0.000 0.446 86 L N -0.499 120.686 121.223 -0.063 0.000 2.599 86 L HA 0.082 4.474 4.340 0.087 0.000 0.230 86 L C 1.273 178.157 176.870 0.023 0.000 1.141 86 L CA 1.180 56.011 54.840 -0.015 0.000 0.877 86 L CB -0.163 41.875 42.059 -0.034 0.000 1.009 86 L HN 0.466 nan 8.230 nan 0.000 0.447 87 G N -1.913 106.884 108.800 -0.004 0.000 2.192 87 G HA2 0.121 4.133 3.960 0.087 0.000 0.193 87 G HA3 0.121 4.133 3.960 0.087 0.000 0.193 87 G C 0.661 175.581 174.900 0.033 0.000 0.999 87 G CA -0.197 44.916 45.100 0.021 0.000 0.659 87 G HN 0.877 nan 8.290 nan 0.000 0.503 88 G N -1.662 107.140 108.800 0.003 0.000 2.663 88 G HA2 0.200 4.211 3.960 0.087 0.000 0.686 88 G HA3 0.200 4.211 3.960 0.087 0.000 0.686 88 G C 0.443 175.396 174.900 0.089 0.000 1.246 88 G CA -0.052 45.064 45.100 0.028 0.000 0.795 88 G HN 1.475 nan 8.290 nan 0.000 0.627 89 L N 0.603 121.866 121.223 0.067 0.000 2.042 89 L HA 0.031 4.423 4.340 0.087 0.000 0.210 89 L C 2.579 179.522 176.870 0.123 0.000 1.076 89 L CA 3.213 58.101 54.840 0.081 0.000 0.749 89 L CB -0.997 41.037 42.059 -0.043 0.000 0.893 89 L HN 0.774 nan 8.230 nan 0.000 0.432 90 H N -1.760 117.403 119.070 0.154 0.000 2.290 90 H HA -0.162 4.445 4.556 0.085 0.000 0.298 90 H C 2.550 177.969 175.328 0.152 0.000 1.087 90 H CA 2.055 58.206 56.048 0.172 0.000 1.291 90 H CB -0.490 29.346 29.762 0.123 0.000 1.369 90 H HN 0.406 nan 8.280 nan 0.000 0.492 91 S N -0.525 115.332 115.700 0.261 0.000 2.368 91 S HA -0.168 4.354 4.470 0.087 0.000 0.224 91 S C 2.012 176.735 174.600 0.204 0.000 1.029 91 S CA 0.914 59.225 58.200 0.185 0.000 0.988 91 S CB -0.463 62.824 63.200 0.145 0.000 0.838 91 S HN 0.349 nan 8.310 nan 0.000 0.462 92 F N 3.157 123.141 119.950 0.056 0.000 2.069 92 F HA -0.074 4.510 4.527 0.095 0.000 0.298 92 F C 2.152 177.975 175.800 0.038 0.000 1.113 92 F CA 2.218 60.238 58.000 0.034 0.000 1.214 92 F CB -0.509 38.502 39.000 0.017 0.000 0.978 92 F HN 0.388 nan 8.300 nan 0.000 0.474 93 M N -1.693 117.940 119.600 0.055 0.000 2.509 93 M HA 0.415 4.947 4.480 0.087 0.000 0.250 93 M C 1.360 177.682 176.300 0.037 0.000 1.132 93 M CA 0.998 56.267 55.300 -0.051 0.000 1.080 93 M CB 0.069 32.677 32.600 0.012 0.000 1.408 93 M HN 0.207 nan 8.290 nan 0.000 0.484 94 G N 1.308 110.170 108.800 0.102 0.000 2.149 94 G HA2 -0.236 3.776 3.960 0.087 0.000 0.235 94 G HA3 -0.236 3.776 3.960 0.087 0.000 0.235 94 G C -0.720 174.300 174.900 0.200 0.000 1.018 94 G CA 0.119 45.289 45.100 0.116 0.000 0.728 94 G HN 0.750 nan 8.290 nan 0.000 0.508 95 W N 1.939 123.269 121.300 0.050 0.000 2.318 95 W HA 0.513 5.215 4.660 0.069 0.000 0.315 95 W C 0.155 176.776 176.519 0.169 0.000 1.033 95 W CA -0.107 57.279 57.345 0.068 0.000 1.275 95 W CB 1.219 30.694 29.460 0.025 0.000 1.250 95 W HN 0.267 nan 8.180 nan 0.000 0.421 96 D N 3.666 123.923 120.400 -0.238 0.000 2.349 96 D HA 0.070 4.762 4.640 0.087 0.000 0.214 96 D C 0.398 176.548 176.300 -0.251 0.000 1.063 96 D CA 0.134 54.048 54.000 -0.143 0.000 0.847 96 D CB 0.324 41.039 40.800 -0.143 0.000 0.933 96 D HN 0.221 nan 8.370 nan 0.000 0.513 97 R N 0.151 120.290 120.500 -0.602 0.000 2.606 97 R HA 0.495 4.887 4.340 0.087 0.000 0.249 97 R C -2.417 174.066 176.300 0.305 0.000 1.127 97 R CA -1.973 53.961 56.100 -0.276 0.000 1.133 97 R CB 0.058 30.056 30.300 -0.504 0.000 1.243 97 R HN -0.035 nan 8.270 nan 0.000 0.558 98 P HA 0.023 nan 4.420 nan 0.000 0.267 98 P C -0.808 176.759 177.300 0.446 0.000 1.200 98 P CA 0.708 64.023 63.100 0.359 0.000 0.772 98 P CB 0.446 32.265 31.700 0.198 0.000 0.855 99 I N 2.398 123.151 120.570 0.304 0.000 2.534 99 I HA 0.320 4.542 4.170 0.087 0.000 0.288 99 I C -0.441 175.675 176.117 -0.001 0.000 1.077 99 I CA -0.843 60.505 61.300 0.080 0.000 1.051 99 I CB 1.844 39.806 38.000 -0.063 0.000 1.234 99 I HN 0.173 nan 8.210 nan 0.000 0.425 100 L N 6.828 127.992 121.223 -0.098 0.000 2.289 100 L HA 0.610 5.002 4.340 0.087 0.000 0.285 100 L C -0.055 176.752 176.870 -0.105 0.000 1.049 100 L CA -0.005 54.743 54.840 -0.153 0.000 0.804 100 L CB 1.438 43.329 42.059 -0.279 0.000 1.195 100 L HN 0.704 nan 8.230 nan 0.000 0.428 101 T N -0.200 114.318 114.554 -0.061 0.000 2.807 101 T HA 0.499 4.901 4.350 0.087 0.000 0.279 101 T C -0.544 174.167 174.700 0.018 0.000 0.993 101 T CA -1.011 61.081 62.100 -0.013 0.000 0.970 101 T CB 1.359 70.236 68.868 0.015 0.000 0.950 101 T HN 0.609 nan 8.240 nan 0.000 0.441 102 D N 1.617 122.042 120.400 0.042 0.000 2.377 102 D HA 0.217 4.909 4.640 0.087 0.000 0.245 102 D C 1.444 177.805 176.300 0.102 0.000 1.196 102 D CA -0.450 53.589 54.000 0.065 0.000 0.962 102 D CB 0.478 41.310 40.800 0.054 0.000 1.127 102 D HN 0.505 nan 8.370 nan 0.000 0.471 103 S N -1.297 114.479 115.700 0.125 0.000 2.461 103 S HA 0.169 4.691 4.470 0.087 0.000 0.228 103 S C 1.845 176.615 174.600 0.283 0.000 1.005 103 S CA 0.527 58.864 58.200 0.227 0.000 0.942 103 S CB -0.667 62.703 63.200 0.284 0.000 0.776 103 S HN 1.307 nan 8.310 nan 0.000 0.514 104 G N 0.262 109.182 108.800 0.201 0.000 2.217 104 G HA2 -0.212 3.800 3.960 0.087 0.000 0.246 104 G HA3 -0.212 3.800 3.960 0.087 0.000 0.246 104 G C 1.024 176.008 174.900 0.140 0.000 0.990 104 G CA 0.163 45.387 45.100 0.206 0.000 0.627 104 G HN 0.989 nan 8.290 nan 0.000 0.522 105 G N -0.070 108.801 108.800 0.118 0.000 2.418 105 G HA2 -0.036 3.976 3.960 0.087 0.000 0.217 105 G HA3 -0.036 3.976 3.960 0.087 0.000 0.217 105 G C 1.364 176.194 174.900 -0.117 0.000 1.158 105 G CA 1.758 46.806 45.100 -0.087 0.000 0.771 105 G HN 0.777 nan 8.290 nan 0.000 0.545 106 Y N 1.107 121.296 120.300 -0.185 0.000 2.133 106 Y HA -0.125 4.477 4.550 0.087 0.000 0.287 106 Y C 3.029 178.767 175.900 -0.269 0.000 1.134 106 Y CA 2.244 60.231 58.100 -0.188 0.000 1.133 106 Y CB -0.186 38.189 38.460 -0.142 0.000 0.987 106 Y HN 0.239 nan 8.280 nan 0.000 0.502 107 Q N -0.606 119.102 119.800 -0.153 0.000 2.364 107 Q HA -0.141 4.251 4.340 0.087 0.000 0.209 107 Q C 2.258 177.609 176.000 -1.082 0.000 0.977 107 Q CA 1.303 56.780 55.803 -0.542 0.000 0.885 107 Q CB -0.117 28.347 28.738 -0.456 0.000 0.941 107 Q HN 0.428 nan 8.270 nan 0.000 0.464 108 V N 0.511 119.927 119.914 -0.831 0.000 2.379 108 V HA -0.218 3.954 4.120 0.087 0.000 0.245 108 V C 2.051 177.832 176.094 -0.522 0.000 1.044 108 V CA 1.283 63.099 62.300 -0.807 0.000 1.036 108 V CB -0.216 31.264 31.823 -0.572 0.000 0.664 108 V HN 0.412 nan 8.190 nan 0.000 0.453 109 M N -0.673 118.670 119.600 -0.428 0.000 2.419 109 M HA -0.006 4.526 4.480 0.087 0.000 0.264 109 M C 2.164 178.242 176.300 -0.369 0.000 1.082 109 M CA 1.208 56.313 55.300 -0.324 0.000 1.119 109 M CB -1.028 31.400 32.600 -0.288 0.000 1.398 109 M HN 0.331 nan 8.290 nan 0.000 0.453 110 S N 0.133 115.523 115.700 -0.517 0.000 2.427 110 S HA 0.125 4.647 4.470 0.087 0.000 0.224 110 S C 1.727 176.121 174.600 -0.342 0.000 1.047 110 S CA 0.539 58.475 58.200 -0.441 0.000 0.953 110 S CB 0.210 63.078 63.200 -0.555 0.000 0.824 110 S HN 0.261 nan 8.310 nan 0.000 0.502 111 L N 1.411 122.352 121.223 -0.469 0.000 2.515 111 L HA 0.325 4.717 4.340 0.087 0.000 0.223 111 L C 1.183 177.884 176.870 -0.282 0.000 1.079 111 L CA 0.260 54.837 54.840 -0.440 0.000 0.857 111 L CB -0.316 41.362 42.059 -0.634 0.000 1.050 111 L HN 0.232 nan 8.230 nan 0.000 0.476 112 S N -1.614 113.965 115.700 -0.202 0.000 2.693 112 S HA 0.621 5.143 4.470 0.087 0.000 0.276 112 S C 0.298 174.965 174.600 0.112 0.000 1.192 112 S CA -0.577 57.699 58.200 0.127 0.000 0.994 112 S CB 1.534 64.896 63.200 0.269 0.000 1.012 112 S HN 0.076 nan 8.310 nan 0.000 0.550 113 S N 0.504 116.327 115.700 0.205 0.000 2.718 113 S HA 0.538 5.060 4.470 0.087 0.000 0.300 113 S C -0.040 174.651 174.600 0.152 0.000 1.117 113 S CA -1.025 57.259 58.200 0.141 0.000 1.002 113 S CB 0.356 63.634 63.200 0.130 0.000 1.092 113 S HN 0.852 nan 8.310 nan 0.000 0.542 114 L N 1.001 122.284 121.223 0.101 0.000 4.054 114 L HA -0.177 4.215 4.340 0.087 0.000 0.475 114 L C 0.609 177.552 176.870 0.122 0.000 1.166 114 L CA 0.010 54.904 54.840 0.090 0.000 0.688 114 L CB -2.250 39.851 42.059 0.070 0.000 1.512 114 L HN 0.839 nan 8.230 nan 0.000 0.799 115 T N -1.752 112.879 114.554 0.129 0.000 2.834 115 T HA 0.321 4.723 4.350 0.087 0.000 0.298 115 T C 0.057 174.833 174.700 0.125 0.000 0.966 115 T CA -0.678 61.520 62.100 0.163 0.000 1.141 115 T CB 1.963 70.902 68.868 0.119 0.000 0.905 115 T HN 0.347 nan 8.240 nan 0.000 0.535 116 K N 3.282 123.769 120.400 0.144 0.000 2.425 116 K HA 0.244 4.616 4.320 0.087 0.000 0.259 116 K C -0.301 176.386 176.600 0.145 0.000 0.978 116 K CA -0.526 55.830 56.287 0.115 0.000 0.883 116 K CB 0.946 33.501 32.500 0.090 0.000 1.110 116 K HN 0.714 nan 8.250 nan 0.000 0.436 117 Q N 1.526 121.409 119.800 0.138 0.000 2.222 117 Q HA 0.384 4.775 4.340 0.087 0.000 0.252 117 Q C -0.566 175.536 176.000 0.170 0.000 0.926 117 Q CA -0.609 55.302 55.803 0.181 0.000 0.899 117 Q CB 1.952 30.787 28.738 0.162 0.000 1.250 117 Q HN 0.779 nan 8.270 nan 0.000 0.441 118 S N -0.440 115.402 115.700 0.237 0.000 2.727 118 S HA 0.200 4.722 4.470 0.087 0.000 0.278 118 S C 0.238 175.041 174.600 0.339 0.000 1.186 118 S CA -0.746 57.581 58.200 0.212 0.000 0.836 118 S CB 1.100 64.394 63.200 0.158 0.000 1.186 118 S HN 0.612 nan 8.310 nan 0.000 0.499 119 E N 0.465 120.834 120.200 0.281 0.000 2.274 119 E HA 0.004 4.405 4.350 0.087 0.000 0.194 119 E C 1.560 178.439 176.600 0.466 0.000 0.996 119 E CA 1.558 58.191 56.400 0.389 0.000 0.840 119 E CB -0.119 29.721 29.700 0.233 0.000 0.772 119 E HN 0.636 nan 8.360 nan 0.000 0.491 120 E N -0.737 119.616 120.200 0.255 0.000 2.112 120 E HA 0.116 4.518 4.350 0.087 0.000 0.190 120 E C 0.806 177.375 176.600 -0.052 0.000 0.979 120 E CA 1.152 57.608 56.400 0.094 0.000 0.814 120 E CB 0.123 29.854 29.700 0.052 0.000 0.762 120 E HN 0.239 nan 8.360 nan 0.000 0.460 121 G N -1.545 107.300 108.800 0.074 0.000 2.512 121 G HA2 0.241 4.253 3.960 0.087 0.000 0.181 121 G HA3 0.241 4.253 3.960 0.087 0.000 0.181 121 G C -1.592 173.449 174.900 0.235 0.000 1.173 121 G CA -0.251 44.825 45.100 -0.041 0.000 0.988 121 G HN 0.419 nan 8.290 nan 0.000 0.485 122 V N 0.317 120.369 119.914 0.231 0.000 2.686 122 V HA 0.773 4.945 4.120 0.087 0.000 0.306 122 V C -0.651 175.639 176.094 0.327 0.000 1.065 122 V CA -0.016 62.467 62.300 0.305 0.000 0.894 122 V CB 1.836 33.879 31.823 0.365 0.000 1.004 122 V HN 1.019 nan 8.190 nan 0.000 0.424 123 T N 7.889 122.601 114.554 0.263 0.000 2.829 123 T HA 0.816 5.218 4.350 0.087 0.000 0.282 123 T C -0.828 174.052 174.700 0.300 0.000 0.990 123 T CA 0.010 62.224 62.100 0.190 0.000 1.028 123 T CB 0.828 69.740 68.868 0.074 0.000 0.951 123 T HN 0.822 nan 8.240 nan 0.000 0.460 124 F N -0.264 119.751 119.950 0.109 0.000 2.711 124 F HA 0.714 5.293 4.527 0.086 0.000 0.313 124 F C -1.245 174.629 175.800 0.124 0.000 1.141 124 F CA -1.460 56.614 58.000 0.123 0.000 0.941 124 F CB 1.342 40.445 39.000 0.171 0.000 1.349 124 F HN 0.169 nan 8.300 nan 0.000 0.464 125 K N 1.406 121.967 120.400 0.268 0.000 2.206 125 K HA 0.456 4.828 4.320 0.087 0.000 0.264 125 K C -0.517 176.306 176.600 0.372 0.000 0.967 125 K CA -0.938 55.444 56.287 0.158 0.000 0.844 125 K CB 1.972 34.532 32.500 0.099 0.000 1.099 125 K HN 0.799 nan 8.250 nan 0.000 0.441 126 S N 2.197 118.082 115.700 0.308 0.000 2.549 126 S HA -0.041 4.481 4.470 0.087 0.000 0.286 126 S C 1.207 175.979 174.600 0.286 0.000 1.314 126 S CA -0.474 57.949 58.200 0.371 0.000 1.062 126 S CB 0.256 63.600 63.200 0.239 0.000 0.865 126 S HN 0.720 nan 8.310 nan 0.000 0.498 127 H N 4.324 123.523 119.070 0.214 0.000 2.553 127 H HA 0.148 4.755 4.556 0.086 0.000 0.269 127 H C 0.739 176.136 175.328 0.115 0.000 1.011 127 H CA 0.053 56.195 56.048 0.156 0.000 1.150 127 H CB -0.146 29.718 29.762 0.171 0.000 1.339 127 H HN 0.451 nan 8.280 nan 0.000 0.604 128 L N 0.499 121.581 121.223 -0.235 0.000 2.630 128 L HA 0.104 4.496 4.340 0.087 0.000 0.180 128 L C 2.149 178.981 176.870 -0.064 0.000 1.221 128 L CA 1.252 55.965 54.840 -0.211 0.000 0.853 128 L CB -0.345 41.564 42.059 -0.250 0.000 1.172 128 L HN 0.172 nan 8.230 nan 0.000 0.508 129 D N -1.305 119.076 120.400 -0.030 0.000 2.367 129 D HA 0.076 4.768 4.640 0.087 0.000 0.207 129 D C 1.038 177.340 176.300 0.003 0.000 1.034 129 D CA 0.835 54.830 54.000 -0.009 0.000 0.861 129 D CB 0.751 41.548 40.800 -0.006 0.000 0.943 129 D HN 0.457 nan 8.370 nan 0.000 0.515 130 G N 1.422 110.235 108.800 0.023 0.000 2.141 130 G HA2 -0.280 3.732 3.960 0.087 0.000 0.242 130 G HA3 -0.280 3.732 3.960 0.087 0.000 0.242 130 G C 0.473 175.362 174.900 -0.018 0.000 0.982 130 G CA 0.662 45.776 45.100 0.023 0.000 0.662 130 G HN 0.463 nan 8.290 nan 0.000 0.527 131 S N -0.633 115.043 115.700 -0.041 0.000 2.641 131 S HA 0.733 5.255 4.470 0.087 0.000 0.261 131 S C 0.400 174.800 174.600 -0.334 0.000 1.257 131 S CA -0.131 57.969 58.200 -0.166 0.000 0.983 131 S CB 1.976 65.082 63.200 -0.158 0.000 0.990 131 S HN 0.715 nan 8.310 nan 0.000 0.572 132 R N 0.530 120.673 120.500 -0.595 0.000 2.686 132 R HA 0.428 4.820 4.340 0.087 0.000 0.286 132 R C -1.486 174.158 176.300 -1.092 0.000 0.969 132 R CA -0.504 55.183 56.100 -0.689 0.000 0.898 132 R CB 1.186 31.277 30.300 -0.349 0.000 1.183 132 R HN 0.972 nan 8.270 nan 0.000 0.456 133 H N 3.140 121.833 119.070 -0.629 0.000 2.980 133 H HA 0.300 4.908 4.556 0.087 0.000 0.367 133 H C -0.980 174.089 175.328 -0.431 0.000 1.206 133 H CA -0.878 54.837 56.048 -0.554 0.000 1.126 133 H CB 2.199 31.577 29.762 -0.639 0.000 1.838 133 H HN 0.390 nan 8.280 nan 0.000 0.552 134 M N 2.880 122.450 119.600 -0.051 0.000 2.065 134 M HA 0.244 4.776 4.480 0.087 0.000 0.308 134 M C -1.930 174.394 176.300 0.040 0.000 0.939 134 M CA -0.773 54.538 55.300 0.019 0.000 0.890 134 M CB -0.162 32.426 32.600 -0.020 0.000 1.383 134 M HN 0.323 nan 8.290 nan 0.000 0.381 135 L N 4.132 125.454 121.223 0.165 0.000 2.319 135 L HA 0.714 5.106 4.340 0.087 0.000 0.280 135 L C -0.158 176.483 176.870 -0.382 0.000 1.099 135 L CA 0.729 55.554 54.840 -0.024 0.000 0.828 135 L CB 0.530 42.716 42.059 0.212 0.000 1.150 135 L HN 0.915 nan 8.230 nan 0.000 0.442 136 S N 3.756 119.037 115.700 -0.697 0.000 2.697 136 S HA 0.669 5.191 4.470 0.087 0.000 0.289 136 S C -2.353 171.555 174.600 -1.153 0.000 1.149 136 S CA -1.213 56.449 58.200 -0.896 0.000 0.850 136 S CB 1.553 64.480 63.200 -0.455 0.000 1.151 136 S HN 0.346 nan 8.310 nan 0.000 0.491 137 P HA -0.072 nan 4.420 nan 0.000 0.216 137 P C 0.893 178.039 177.300 -0.256 0.000 1.153 137 P CA 1.472 64.324 63.100 -0.413 0.000 0.858 137 P CB -0.001 31.569 31.700 -0.217 0.000 0.789 138 E N -1.080 118.979 120.200 -0.235 0.000 2.047 138 E HA -0.178 4.224 4.350 0.087 0.000 0.191 138 E C 2.136 178.655 176.600 -0.135 0.000 0.987 138 E CA 0.994 57.314 56.400 -0.133 0.000 0.799 138 E CB -0.575 29.060 29.700 -0.108 0.000 0.752 138 E HN -0.004 nan 8.360 nan 0.000 0.449 139 R N 0.454 120.833 120.500 -0.201 0.000 2.092 139 R HA -0.007 4.385 4.340 0.087 0.000 0.231 139 R C 2.278 178.498 176.300 -0.133 0.000 1.119 139 R CA 1.695 57.703 56.100 -0.153 0.000 0.970 139 R CB -0.894 29.308 30.300 -0.165 0.000 0.864 139 R HN 0.153 nan 8.270 nan 0.000 0.440 140 S N -0.247 115.314 115.700 -0.230 0.000 2.356 140 S HA -0.048 4.474 4.470 0.087 0.000 0.223 140 S C 1.860 176.468 174.600 0.013 0.000 1.032 140 S CA 1.243 59.378 58.200 -0.108 0.000 1.005 140 S CB -0.237 62.879 63.200 -0.140 0.000 0.867 140 S HN 0.315 nan 8.310 nan 0.000 0.449 141 I N 1.966 122.547 120.570 0.020 0.000 2.208 141 I HA -0.124 4.098 4.170 0.087 0.000 0.245 141 I C 2.573 178.747 176.117 0.094 0.000 1.097 141 I CA 1.533 62.894 61.300 0.102 0.000 1.363 141 I CB -1.529 36.544 38.000 0.120 0.000 1.051 141 I HN 0.555 nan 8.210 nan 0.000 0.413 142 E N 1.114 121.338 120.200 0.040 0.000 2.077 142 E HA -0.197 4.205 4.350 0.087 0.000 0.193 142 E C 2.424 179.078 176.600 0.090 0.000 0.989 142 E CA 1.067 57.503 56.400 0.059 0.000 0.800 142 E CB 0.026 29.732 29.700 0.009 0.000 0.746 142 E HN 0.429 nan 8.360 nan 0.000 0.452 143 I N 0.896 121.493 120.570 0.045 0.000 2.226 143 I HA -0.300 3.922 4.170 0.087 0.000 0.245 143 I C 2.553 178.696 176.117 0.044 0.000 1.100 143 I CA 1.245 62.562 61.300 0.029 0.000 1.374 143 I CB -0.256 37.752 38.000 0.013 0.000 1.057 143 I HN 0.196 nan 8.210 nan 0.000 0.413 144 Q N -0.496 119.351 119.800 0.078 0.000 2.170 144 Q HA -0.277 4.115 4.340 0.087 0.000 0.203 144 Q C 2.085 178.145 176.000 0.100 0.000 0.976 144 Q CA 1.723 57.579 55.803 0.089 0.000 0.858 144 Q CB -0.307 28.503 28.738 0.120 0.000 0.907 144 Q HN 0.585 nan 8.270 nan 0.000 0.433 145 H N 0.695 119.785 119.070 0.034 0.000 2.357 145 H HA -0.037 4.572 4.556 0.088 0.000 0.301 145 H C 1.763 177.095 175.328 0.007 0.000 1.082 145 H CA 1.325 57.381 56.048 0.013 0.000 1.342 145 H CB -0.146 29.605 29.762 -0.019 0.000 1.389 145 H HN 0.109 nan 8.280 nan 0.000 0.511 146 L N -0.037 121.109 121.223 -0.129 0.000 2.131 146 L HA -0.144 4.248 4.340 0.087 0.000 0.210 146 L C 2.292 179.072 176.870 -0.151 0.000 1.092 146 L CA 0.862 55.594 54.840 -0.179 0.000 0.759 146 L CB -0.284 41.739 42.059 -0.059 0.000 0.903 146 L HN 0.348 nan 8.230 nan 0.000 0.435 147 L N -0.568 120.603 121.223 -0.086 0.000 2.291 147 L HA 0.026 4.418 4.340 0.087 0.000 0.214 147 L C 1.465 178.321 176.870 -0.023 0.000 1.120 147 L CA 0.728 55.534 54.840 -0.056 0.000 0.799 147 L CB -0.580 41.463 42.059 -0.026 0.000 0.925 147 L HN 0.506 nan 8.230 nan 0.000 0.446 148 G N 0.362 109.138 108.800 -0.039 0.000 2.149 148 G HA2 -0.277 3.735 3.960 0.087 0.000 0.235 148 G HA3 -0.277 3.735 3.960 0.087 0.000 0.235 148 G C 0.332 175.334 174.900 0.171 0.000 1.018 148 G CA 0.375 45.498 45.100 0.038 0.000 0.728 148 G HN 0.316 nan 8.290 nan 0.000 0.508 149 S N -0.555 115.216 115.700 0.118 0.000 2.558 149 S HA 0.278 4.800 4.470 0.087 0.000 0.288 149 S C 1.395 176.101 174.600 0.176 0.000 1.318 149 S CA 0.737 59.020 58.200 0.138 0.000 1.056 149 S CB 0.469 63.723 63.200 0.090 0.000 0.853 149 S HN 0.299 nan 8.310 nan 0.000 0.505 150 D N 2.810 123.317 120.400 0.179 0.000 2.259 150 D HA 0.148 4.839 4.640 0.087 0.000 0.216 150 D C 0.210 176.572 176.300 0.104 0.000 0.961 150 D CA 0.941 55.036 54.000 0.158 0.000 0.878 150 D CB 0.205 41.109 40.800 0.174 0.000 1.009 150 D HN 0.501 nan 8.370 nan 0.000 0.490 151 I N 2.281 122.849 120.570 -0.003 0.000 2.390 151 I HA 0.148 4.370 4.170 0.087 0.000 0.283 151 I C -0.543 175.484 176.117 -0.151 0.000 1.016 151 I CA -0.560 60.630 61.300 -0.183 0.000 1.151 151 I CB 2.302 40.019 38.000 -0.471 0.000 1.293 151 I HN -0.350 nan 8.210 nan 0.000 0.458 152 V N 6.785 126.666 119.914 -0.055 0.000 2.432 152 V HA 0.329 4.501 4.120 0.087 0.000 0.275 152 V C 0.464 176.540 176.094 -0.029 0.000 1.043 152 V CA -0.450 61.868 62.300 0.030 0.000 0.925 152 V CB 1.350 33.304 31.823 0.217 0.000 0.985 152 V HN 0.569 nan 8.190 nan 0.000 0.466 153 M N 3.877 123.486 119.600 0.015 0.000 2.188 153 M HA 0.489 5.021 4.480 0.087 0.000 0.357 153 M C 0.365 176.710 176.300 0.074 0.000 1.204 153 M CA -0.515 54.805 55.300 0.033 0.000 1.095 153 M CB 1.121 33.752 32.600 0.050 0.000 1.604 153 M HN 0.744 nan 8.290 nan 0.000 0.464 154 A N 3.389 126.228 122.820 0.033 0.000 2.483 154 A HA 0.243 4.615 4.320 0.087 0.000 0.238 154 A C -0.478 177.208 177.584 0.170 0.000 1.070 154 A CA -0.219 51.877 52.037 0.098 0.000 0.770 154 A CB -0.054 18.943 19.000 -0.006 0.000 1.008 154 A HN 0.736 nan 8.150 nan 0.000 0.497 155 F N 2.821 122.825 119.950 0.091 0.000 2.445 155 F HA 0.397 4.976 4.527 0.086 0.000 0.359 155 F C 0.259 176.226 175.800 0.279 0.000 1.101 155 F CA -0.058 58.012 58.000 0.117 0.000 1.177 155 F CB 0.506 39.514 39.000 0.014 0.000 1.110 155 F HN 0.762 nan 8.300 nan 0.000 0.522 156 D N 3.598 123.878 120.400 -0.200 0.000 2.614 156 D HA 0.232 4.924 4.640 0.087 0.000 0.264 156 D C -1.525 174.697 176.300 -0.131 0.000 1.092 156 D CA -0.825 53.172 54.000 -0.005 0.000 1.071 156 D CB 1.233 42.011 40.800 -0.037 0.000 1.443 156 D HN 0.571 nan 8.370 nan 0.000 0.528 157 E N -0.090 120.033 120.200 -0.129 0.000 2.149 157 E HA 0.366 4.768 4.350 0.087 0.000 0.255 157 E C -1.032 175.497 176.600 -0.119 0.000 0.888 157 E CA -0.764 55.538 56.400 -0.163 0.000 0.742 157 E CB 0.941 30.426 29.700 -0.358 0.000 1.164 157 E HN 0.495 nan 8.360 nan 0.000 0.422 158 C N 3.534 122.791 119.300 -0.071 0.000 2.676 158 C HA 0.280 4.792 4.460 0.087 0.000 0.416 158 C C 0.330 175.308 174.990 -0.020 0.000 1.299 158 C CA 0.137 59.144 59.018 -0.019 0.000 2.048 158 C CB -0.033 27.748 27.740 0.068 0.000 2.713 158 C HN 0.707 nan 8.230 nan 0.000 0.624 159 T N 6.844 121.403 114.554 0.009 0.000 2.767 159 T HA 0.408 4.810 4.350 0.087 0.000 0.284 159 T C -2.403 172.330 174.700 0.056 0.000 0.973 159 T CA -0.403 61.712 62.100 0.024 0.000 0.996 159 T CB 1.170 70.066 68.868 0.047 0.000 0.927 159 T HN 0.590 nan 8.240 nan 0.000 0.456 160 P HA 0.212 nan 4.420 nan 0.000 0.271 160 P C -1.263 176.097 177.300 0.100 0.000 1.216 160 P CA -0.482 62.652 63.100 0.056 0.000 0.776 160 P CB 0.338 32.045 31.700 0.011 0.000 0.881 161 Y N 4.380 124.681 120.300 0.002 0.000 2.330 161 Y HA 0.446 5.048 4.550 0.087 0.000 0.336 161 Y C -1.877 174.023 175.900 0.001 0.000 1.036 161 Y CA -2.123 55.977 58.100 0.000 0.000 1.125 161 Y CB 0.688 39.142 38.460 -0.010 0.000 1.194 161 Y HN 0.367 nan 8.280 nan 0.000 0.469 162 P HA 0.592 nan 4.420 nan 0.000 0.279 162 P C -1.796 175.350 177.300 -0.257 0.000 1.252 162 P CA -0.560 62.048 63.100 -0.820 0.000 0.811 162 P CB 1.744 32.990 31.700 -0.755 0.000 1.035 163 A N 0.961 123.714 122.820 -0.111 0.000 2.386 163 A HA 0.626 4.997 4.320 0.087 0.000 0.311 163 A C 0.265 177.960 177.584 0.184 0.000 1.068 163 A CA -0.542 51.531 52.037 0.060 0.000 0.743 163 A CB 1.010 20.088 19.000 0.130 0.000 1.258 163 A HN 0.665 nan 8.150 nan 0.000 0.429 164 T N 0.330 114.936 114.554 0.086 0.000 2.899 164 T HA 0.407 4.809 4.350 0.087 0.000 0.295 164 T C -1.887 172.754 174.700 -0.098 0.000 1.033 164 T CA -1.162 60.956 62.100 0.030 0.000 1.084 164 T CB 0.735 69.584 68.868 -0.031 0.000 0.979 164 T HN 0.262 nan 8.240 nan 0.000 0.532 165 P HA -0.167 nan 4.420 nan 0.000 0.216 165 P C 1.976 179.069 177.300 -0.344 0.000 1.150 165 P CA 1.609 64.260 63.100 -0.748 0.000 0.843 165 P CB -0.089 31.189 31.700 -0.704 0.000 0.787 166 S N -0.772 114.805 115.700 -0.204 0.000 2.371 166 S HA -0.099 4.423 4.470 0.087 0.000 0.224 166 S C 1.997 176.544 174.600 -0.088 0.000 1.029 166 S CA 0.716 58.839 58.200 -0.128 0.000 0.978 166 S CB -0.824 62.318 63.200 -0.096 0.000 0.833 166 S HN 0.063 nan 8.310 nan 0.000 0.466 167 R N 1.285 121.746 120.500 -0.065 0.000 2.090 167 R HA 0.170 4.562 4.340 0.087 0.000 0.228 167 R C 2.741 179.030 176.300 -0.018 0.000 1.110 167 R CA 1.123 57.201 56.100 -0.036 0.000 0.973 167 R CB -0.698 29.591 30.300 -0.019 0.000 0.869 167 R HN 0.582 nan 8.270 nan 0.000 0.440 168 A N 1.305 124.132 122.820 0.013 0.000 1.930 168 A HA -0.053 4.319 4.320 0.087 0.000 0.217 168 A C 2.346 179.942 177.584 0.020 0.000 1.175 168 A CA 1.534 53.618 52.037 0.079 0.000 0.627 168 A CB -0.448 18.720 19.000 0.280 0.000 0.815 168 A HN 0.368 nan 8.150 nan 0.000 0.443 169 A N -0.521 122.274 122.820 -0.040 0.000 1.898 169 A HA -0.039 4.333 4.320 0.087 0.000 0.216 169 A C 2.442 179.993 177.584 -0.055 0.000 1.181 169 A CA 1.971 53.977 52.037 -0.051 0.000 0.620 169 A CB -0.854 18.096 19.000 -0.084 0.000 0.819 169 A HN 0.436 nan 8.150 nan 0.000 0.442 170 S N 0.169 115.831 115.700 -0.064 0.000 2.356 170 S HA -0.129 4.393 4.470 0.087 0.000 0.223 170 S C 2.311 176.845 174.600 -0.109 0.000 1.032 170 S CA 1.592 59.746 58.200 -0.077 0.000 1.005 170 S CB -0.329 62.830 63.200 -0.069 0.000 0.867 170 S HN 0.618 nan 8.310 nan 0.000 0.449 171 S N 1.327 116.966 115.700 -0.101 0.000 2.368 171 S HA 0.005 4.527 4.470 0.087 0.000 0.224 171 S C 1.901 176.409 174.600 -0.152 0.000 1.029 171 S CA 0.947 59.059 58.200 -0.146 0.000 0.988 171 S CB -0.323 62.818 63.200 -0.098 0.000 0.838 171 S HN 0.390 nan 8.310 nan 0.000 0.462 172 M N 1.919 121.469 119.600 -0.083 0.000 2.080 172 M HA -0.132 4.400 4.480 0.087 0.000 0.260 172 M C 1.715 177.968 176.300 -0.078 0.000 1.068 172 M CA 1.770 57.035 55.300 -0.059 0.000 1.109 172 M CB -0.922 31.673 32.600 -0.009 0.000 1.342 172 M HN 0.281 nan 8.290 nan 0.000 0.405 173 E N -0.423 119.729 120.200 -0.080 0.000 2.077 173 E HA -0.240 4.162 4.350 0.087 0.000 0.193 173 E C 2.132 178.657 176.600 -0.125 0.000 0.989 173 E CA 1.537 57.892 56.400 -0.074 0.000 0.800 173 E CB -0.286 29.378 29.700 -0.060 0.000 0.746 173 E HN 0.526 nan 8.360 nan 0.000 0.452 174 R N 0.657 121.019 120.500 -0.230 0.000 2.081 174 R HA -0.103 4.289 4.340 0.087 0.000 0.235 174 R C 2.253 178.226 176.300 -0.544 0.000 1.131 174 R CA 1.682 57.517 56.100 -0.442 0.000 0.960 174 R CB -0.112 29.816 30.300 -0.622 0.000 0.856 174 R HN -0.025 nan 8.270 nan 0.000 0.436 175 S N 0.395 115.868 115.700 -0.378 0.000 2.383 175 S HA -0.115 4.407 4.470 0.087 0.000 0.229 175 S C 1.812 176.422 174.600 0.016 0.000 1.030 175 S CA 1.357 59.454 58.200 -0.172 0.000 1.002 175 S CB -0.068 63.062 63.200 -0.116 0.000 0.829 175 S HN 0.307 nan 8.310 nan 0.000 0.467 176 M N 0.979 120.579 119.600 0.000 0.000 2.254 176 M HA 0.064 4.596 4.480 0.087 0.000 0.265 176 M C 1.991 178.372 176.300 0.135 0.000 1.066 176 M CA 1.186 56.534 55.300 0.080 0.000 1.123 176 M CB -1.127 31.507 32.600 0.056 0.000 1.388 176 M HN 0.247 nan 8.290 nan 0.000 0.425 177 R N -1.182 119.380 120.500 0.103 0.000 2.092 177 R HA -0.163 4.229 4.340 0.087 0.000 0.231 177 R C 2.014 178.538 176.300 0.372 0.000 1.119 177 R CA 1.178 57.389 56.100 0.185 0.000 0.970 177 R CB -0.199 30.186 30.300 0.141 0.000 0.864 177 R HN 0.375 nan 8.270 nan 0.000 0.440 178 W N 0.395 121.764 121.300 0.116 0.000 2.519 178 W HA 0.113 4.824 4.660 0.086 0.000 0.266 178 W C 2.216 178.838 176.519 0.172 0.000 1.253 178 W CA 0.292 57.732 57.345 0.157 0.000 1.274 178 W CB -0.662 28.911 29.460 0.189 0.000 1.114 178 W HN 0.150 nan 8.180 nan 0.000 0.596 179 A N 0.186 123.233 122.820 0.379 0.000 1.929 179 A HA -0.167 4.204 4.320 0.087 0.000 0.216 179 A C 2.032 179.847 177.584 0.386 0.000 1.176 179 A CA 1.973 54.223 52.037 0.355 0.000 0.628 179 A CB -0.482 18.696 19.000 0.297 0.000 0.816 179 A HN 0.077 nan 8.150 nan 0.000 0.444 180 K N 0.280 120.850 120.400 0.283 0.000 2.062 180 K HA -0.021 4.351 4.320 0.087 0.000 0.205 180 K C 2.024 178.722 176.600 0.163 0.000 1.051 180 K CA 1.476 57.875 56.287 0.187 0.000 0.941 180 K CB -0.327 32.263 32.500 0.149 0.000 0.719 180 K HN 0.435 nan 8.250 nan 0.000 0.440 181 R N -0.275 120.339 120.500 0.190 0.000 2.092 181 R HA 0.016 4.408 4.340 0.087 0.000 0.231 181 R C 2.344 178.722 176.300 0.130 0.000 1.119 181 R CA 1.483 57.664 56.100 0.136 0.000 0.970 181 R CB -0.206 30.163 30.300 0.117 0.000 0.864 181 R HN 0.122 nan 8.270 nan 0.000 0.440 182 S N 0.511 116.324 115.700 0.189 0.000 2.368 182 S HA -0.140 4.382 4.470 0.087 0.000 0.224 182 S C 1.800 176.527 174.600 0.211 0.000 1.029 182 S CA 1.264 59.586 58.200 0.202 0.000 0.988 182 S CB -0.177 63.176 63.200 0.256 0.000 0.838 182 S HN 0.181 nan 8.310 nan 0.000 0.462 183 R N 2.183 122.799 120.500 0.194 0.000 2.083 183 R HA -0.091 4.301 4.340 0.087 0.000 0.237 183 R C 1.373 177.738 176.300 0.108 0.000 1.137 183 R CA 1.948 58.095 56.100 0.077 0.000 0.951 183 R CB -1.105 29.127 30.300 -0.114 0.000 0.851 183 R HN 0.228 nan 8.270 nan 0.000 0.434 184 D N 0.070 120.523 120.400 0.088 0.000 2.117 184 D HA -0.067 4.625 4.640 0.087 0.000 0.198 184 D C 1.715 178.061 176.300 0.078 0.000 0.982 184 D CA 1.741 55.782 54.000 0.069 0.000 0.828 184 D CB -0.418 40.413 40.800 0.051 0.000 0.967 184 D HN 0.383 nan 8.370 nan 0.000 0.464 185 A N 0.411 123.286 122.820 0.091 0.000 1.902 185 A HA -0.166 4.206 4.320 0.087 0.000 0.217 185 A C 2.128 179.761 177.584 0.083 0.000 1.181 185 A CA 1.004 53.079 52.037 0.063 0.000 0.623 185 A CB -1.027 18.006 19.000 0.056 0.000 0.818 185 A HN 0.252 nan 8.150 nan 0.000 0.443 186 F N 1.242 121.192 119.950 -0.000 0.000 2.102 186 F HA -0.198 4.380 4.527 0.086 0.000 0.298 186 F C 1.724 177.511 175.800 -0.022 0.000 1.105 186 F CA 2.203 60.202 58.000 -0.001 0.000 1.239 186 F CB -0.123 38.898 39.000 0.036 0.000 0.991 186 F HN 0.233 nan 8.300 nan 0.000 0.474 187 D N -0.456 120.063 120.400 0.199 0.000 2.178 187 D HA -0.117 4.575 4.640 0.087 0.000 0.202 187 D C 2.344 178.626 176.300 -0.030 0.000 0.974 187 D CA 1.346 55.394 54.000 0.081 0.000 0.841 187 D CB -0.327 40.533 40.800 0.101 0.000 0.953 187 D HN 0.243 nan 8.370 nan 0.000 0.478 188 S N -0.218 115.461 115.700 -0.036 0.000 2.515 188 S HA -0.033 4.489 4.470 0.087 0.000 0.231 188 S C 1.167 175.701 174.600 -0.111 0.000 0.987 188 S CA 0.022 58.188 58.200 -0.058 0.000 0.936 188 S CB 0.311 63.488 63.200 -0.040 0.000 0.766 188 S HN 0.133 nan 8.310 nan 0.000 0.528 189 R N 1.854 122.246 120.500 -0.181 0.000 2.369 189 R HA 0.223 4.615 4.340 0.087 0.000 0.310 189 R C 0.728 176.871 176.300 -0.261 0.000 1.141 189 R CA -0.197 55.748 56.100 -0.259 0.000 1.116 189 R CB 0.170 30.235 30.300 -0.391 0.000 1.135 189 R HN 0.148 nan 8.270 nan 0.000 0.529 190 K N 1.553 121.851 120.400 -0.170 0.000 2.052 190 K HA -0.304 4.068 4.320 0.087 0.000 0.215 190 K C 1.490 178.013 176.600 -0.128 0.000 1.053 190 K CA 2.176 58.388 56.287 -0.125 0.000 0.934 190 K CB 0.021 32.475 32.500 -0.076 0.000 0.717 190 K HN 0.607 nan 8.250 nan 0.000 0.450 191 E N 1.038 121.170 120.200 -0.113 0.000 2.085 191 E HA -0.284 4.118 4.350 0.087 0.000 0.194 191 E C 2.258 178.811 176.600 -0.078 0.000 0.994 191 E CA 1.381 57.750 56.400 -0.052 0.000 0.801 191 E CB 0.073 29.794 29.700 0.034 0.000 0.743 191 E HN 0.326 nan 8.360 nan 0.000 0.453 192 Q N -0.250 119.431 119.800 -0.199 0.000 2.049 192 Q HA -0.121 4.271 4.340 0.087 0.000 0.198 192 Q C 2.069 177.738 176.000 -0.553 0.000 0.971 192 Q CA 1.319 56.932 55.803 -0.317 0.000 0.833 192 Q CB -0.158 28.289 28.738 -0.486 0.000 0.896 192 Q HN 0.331 nan 8.270 nan 0.000 0.434 193 A N 0.653 123.114 122.820 -0.598 0.000 1.972 193 A HA -0.200 4.172 4.320 0.087 0.000 0.219 193 A C 1.642 179.203 177.584 -0.037 0.000 1.169 193 A CA 1.656 53.473 52.037 -0.367 0.000 0.635 193 A CB -0.351 18.537 19.000 -0.186 0.000 0.810 193 A HN 0.512 nan 8.150 nan 0.000 0.446 194 E N -0.751 119.419 120.200 -0.050 0.000 2.318 194 E HA -0.002 4.400 4.350 0.087 0.000 0.193 194 E C 0.960 177.591 176.600 0.051 0.000 0.998 194 E CA 0.509 56.921 56.400 0.019 0.000 0.859 194 E CB 0.089 29.790 29.700 0.001 0.000 0.812 194 E HN 0.563 nan 8.360 nan 0.000 0.492 195 N N -0.363 118.363 118.700 0.044 0.000 2.273 195 N HA 0.142 4.934 4.740 0.087 0.000 0.192 195 N C -0.001 175.585 175.510 0.126 0.000 1.132 195 N CA 0.203 53.297 53.050 0.072 0.000 0.887 195 N CB 1.218 39.731 38.487 0.043 0.000 1.048 195 N HN -0.030 nan 8.380 nan 0.000 0.490 196 A N 0.403 123.326 122.820 0.173 0.000 2.344 196 A HA 0.883 5.255 4.320 0.087 0.000 0.307 196 A C -0.820 177.020 177.584 0.426 0.000 1.151 196 A CA -0.474 51.730 52.037 0.280 0.000 0.842 196 A CB 1.333 20.511 19.000 0.297 0.000 1.350 196 A HN 0.098 nan 8.150 nan 0.000 0.459 197 A N -0.354 122.642 122.820 0.295 0.000 2.354 197 A HA 0.769 5.141 4.320 0.087 0.000 0.321 197 A C -1.090 176.401 177.584 -0.155 0.000 1.125 197 A CA -0.518 51.548 52.037 0.048 0.000 0.799 197 A CB 1.144 20.079 19.000 -0.108 0.000 1.293 197 A HN 0.978 nan 8.150 nan 0.000 0.452 198 L N 1.422 122.415 121.223 -0.383 0.000 2.381 198 L HA 0.609 5.001 4.340 0.087 0.000 0.274 198 L C -1.812 175.123 176.870 0.108 0.000 0.988 198 L CA -0.471 54.138 54.840 -0.385 0.000 0.824 198 L CB 1.404 42.906 42.059 -0.929 0.000 1.263 198 L HN 0.674 nan 8.230 nan 0.000 0.410 199 F N 1.809 121.599 119.950 -0.267 0.000 2.443 199 F HA 0.613 5.193 4.527 0.088 0.000 0.335 199 F C 0.903 176.317 175.800 -0.644 0.000 1.104 199 F CA -1.109 56.669 58.000 -0.369 0.000 1.013 199 F CB 2.001 40.871 39.000 -0.216 0.000 1.136 199 F HN 0.377 nan 8.300 nan 0.000 0.470 200 G N 2.995 111.142 108.800 -1.088 0.000 2.412 200 G HA2 0.647 4.659 3.960 0.087 0.000 0.318 200 G HA3 0.647 4.659 3.960 0.087 0.000 0.318 200 G C -0.974 173.589 174.900 -0.562 0.000 1.146 200 G CA -0.597 43.623 45.100 -1.468 0.000 0.882 200 G HN 0.527 nan 8.290 nan 0.000 0.501 201 I N 0.709 121.068 120.570 -0.352 0.000 2.389 201 I HA 0.240 4.462 4.170 0.087 0.000 0.288 201 I C 0.179 176.233 176.117 -0.104 0.000 0.999 201 I CA -0.558 60.638 61.300 -0.173 0.000 1.129 201 I CB 2.018 39.936 38.000 -0.137 0.000 1.288 201 I HN 0.402 nan 8.210 nan 0.000 0.444 202 Q N 5.931 125.691 119.800 -0.065 0.000 2.286 202 Q HA 0.248 4.640 4.340 0.087 0.000 0.257 202 Q C -0.896 175.084 176.000 -0.033 0.000 0.941 202 Q CA -0.284 55.502 55.803 -0.029 0.000 0.912 202 Q CB 1.136 29.863 28.738 -0.019 0.000 1.192 202 Q HN 0.524 nan 8.270 nan 0.000 0.410 203 Q N 1.146 120.939 119.800 -0.011 0.000 2.962 203 Q HA 0.586 4.978 4.340 0.087 0.000 0.282 203 Q C 0.014 176.038 176.000 0.040 0.000 1.058 203 Q CA -0.009 55.794 55.803 -0.000 0.000 0.854 203 Q CB 1.790 30.518 28.738 -0.016 0.000 1.441 203 Q HN 0.952 nan 8.270 nan 0.000 0.497 204 G N -0.466 108.376 108.800 0.070 0.000 2.200 204 G HA2 -0.153 3.859 3.960 0.087 0.000 0.145 204 G HA3 -0.153 3.859 3.960 0.087 0.000 0.145 204 G C 0.357 175.377 174.900 0.200 0.000 1.021 204 G CA 0.910 46.094 45.100 0.140 0.000 0.720 204 G HN 0.766 nan 8.290 nan 0.000 0.494 205 S N -2.107 113.666 115.700 0.121 0.000 4.054 205 S HA -0.380 4.142 4.470 0.087 0.000 0.618 205 S C 1.872 176.438 174.600 -0.058 0.000 2.026 205 S CA 3.618 61.852 58.200 0.058 0.000 4.205 205 S CB -1.243 62.031 63.200 0.122 0.000 0.233 205 S HN 2.001 nan 8.310 nan 0.000 0.612 206 V N -0.221 119.483 119.914 -0.350 0.000 3.542 206 V HA 0.546 4.718 4.120 0.087 0.000 0.296 206 V C 0.287 176.217 176.094 -0.273 0.000 1.364 206 V CA 0.264 62.393 62.300 -0.286 0.000 1.118 206 V CB -0.540 31.110 31.823 -0.288 0.000 0.972 206 V HN 0.462 nan 8.190 nan 0.000 0.430 207 F N 1.386 121.431 119.950 0.160 0.000 2.411 207 F HA 0.490 5.070 4.527 0.087 0.000 0.355 207 F C 1.614 177.406 175.800 -0.013 0.000 1.117 207 F CA -0.651 57.384 58.000 0.058 0.000 1.139 207 F CB 1.216 40.226 39.000 0.017 0.000 1.120 207 F HN 0.107 nan 8.300 nan 0.000 0.493 208 E N 2.916 123.028 120.200 -0.148 0.000 2.058 208 E HA -0.277 4.124 4.350 0.087 0.000 0.194 208 E C 1.973 178.464 176.600 -0.182 0.000 0.997 208 E CA 1.815 57.891 56.400 -0.540 0.000 0.801 208 E CB 0.046 29.128 29.700 -1.030 0.000 0.746 208 E HN 0.752 nan 8.360 nan 0.000 0.450 209 N N 0.653 119.301 118.700 -0.086 0.000 2.188 209 N HA -0.183 4.608 4.740 0.087 0.000 0.184 209 N C 1.834 177.346 175.510 0.002 0.000 1.018 209 N CA 0.946 53.969 53.050 -0.044 0.000 0.858 209 N CB -0.416 38.045 38.487 -0.042 0.000 0.989 209 N HN 0.179 nan 8.380 nan 0.000 0.426 210 L N 1.141 122.397 121.223 0.056 0.000 2.056 210 L HA 0.066 4.458 4.340 0.087 0.000 0.207 210 L C 2.651 179.566 176.870 0.075 0.000 1.078 210 L CA 1.170 56.054 54.840 0.073 0.000 0.749 210 L CB -0.772 41.373 42.059 0.145 0.000 0.901 210 L HN 0.100 nan 8.230 nan 0.000 0.433 211 R N -0.671 119.892 120.500 0.105 0.000 2.096 211 R HA -0.182 4.210 4.340 0.087 0.000 0.235 211 R C 2.172 178.511 176.300 0.064 0.000 1.127 211 R CA 1.090 57.257 56.100 0.111 0.000 0.968 211 R CB -0.495 29.941 30.300 0.227 0.000 0.861 211 R HN 0.386 nan 8.270 nan 0.000 0.440 212 Q N 1.074 120.895 119.800 0.036 0.000 2.079 212 Q HA -0.109 4.283 4.340 0.087 0.000 0.200 212 Q C 1.914 177.919 176.000 0.008 0.000 0.974 212 Q CA 1.609 57.419 55.803 0.011 0.000 0.840 212 Q CB -0.006 28.724 28.738 -0.014 0.000 0.898 212 Q HN 0.373 nan 8.270 nan 0.000 0.430 213 Q N -0.868 118.939 119.800 0.011 0.000 2.119 213 Q HA -0.115 4.277 4.340 0.087 0.000 0.201 213 Q C 2.163 178.177 176.000 0.023 0.000 0.972 213 Q CA 1.371 57.181 55.803 0.012 0.000 0.847 213 Q CB -0.184 28.558 28.738 0.007 0.000 0.903 213 Q HN 0.333 nan 8.270 nan 0.000 0.433 214 S N 0.240 115.956 115.700 0.028 0.000 2.355 214 S HA -0.135 4.387 4.470 0.087 0.000 0.222 214 S C 2.019 176.643 174.600 0.040 0.000 1.031 214 S CA 1.046 59.267 58.200 0.034 0.000 0.993 214 S CB -0.197 63.021 63.200 0.030 0.000 0.859 214 S HN 0.457 nan 8.310 nan 0.000 0.453 215 A N 1.534 124.364 122.820 0.017 0.000 1.908 215 A HA -0.137 4.235 4.320 0.087 0.000 0.218 215 A C 1.879 179.459 177.584 -0.005 0.000 1.181 215 A CA 2.020 54.047 52.037 -0.017 0.000 0.627 215 A CB -0.938 18.030 19.000 -0.055 0.000 0.818 215 A HN 0.559 nan 8.150 nan 0.000 0.445 216 D N 0.014 120.419 120.400 0.007 0.000 2.117 216 D HA -0.036 4.656 4.640 0.087 0.000 0.197 216 D C 2.242 178.572 176.300 0.050 0.000 0.987 216 D CA 1.529 55.539 54.000 0.016 0.000 0.829 216 D CB -0.480 40.327 40.800 0.011 0.000 0.961 216 D HN 0.427 nan 8.370 nan 0.000 0.460 217 A N 0.545 123.405 122.820 0.066 0.000 1.902 217 A HA -0.131 4.241 4.320 0.087 0.000 0.217 217 A C 2.119 179.803 177.584 0.168 0.000 1.181 217 A CA 0.890 52.985 52.037 0.096 0.000 0.623 217 A CB -0.570 18.481 19.000 0.085 0.000 0.818 217 A HN 0.129 nan 8.150 nan 0.000 0.443 218 L N -0.446 120.903 121.223 0.211 0.000 2.056 218 L HA -0.074 4.317 4.340 0.087 0.000 0.207 218 L C 2.934 180.092 176.870 0.481 0.000 1.078 218 L CA 1.929 57.016 54.840 0.411 0.000 0.749 218 L CB -1.064 41.214 42.059 0.366 0.000 0.901 218 L HN 0.394 nan 8.230 nan 0.000 0.433 219 A N -1.093 121.875 122.820 0.246 0.000 1.969 219 A HA -0.204 4.168 4.320 0.087 0.000 0.218 219 A C 2.253 179.913 177.584 0.127 0.000 1.169 219 A CA 1.513 53.647 52.037 0.161 0.000 0.635 219 A CB -0.444 18.552 19.000 -0.007 0.000 0.810 219 A HN 0.416 nan 8.150 nan 0.000 0.445 220 E N 0.576 120.836 120.200 0.100 0.000 2.077 220 E HA -0.147 4.255 4.350 0.087 0.000 0.193 220 E C 1.655 178.276 176.600 0.036 0.000 0.989 220 E CA 1.619 58.055 56.400 0.060 0.000 0.800 220 E CB -0.412 29.320 29.700 0.055 0.000 0.746 220 E HN 0.635 nan 8.360 nan 0.000 0.452 221 I N -0.252 120.347 120.570 0.047 0.000 2.202 221 I HA 0.007 4.229 4.170 0.087 0.000 0.242 221 I C 1.013 176.997 176.117 -0.222 0.000 1.091 221 I CA 0.887 62.139 61.300 -0.080 0.000 1.368 221 I CB -0.447 37.509 38.000 -0.073 0.000 1.058 221 I HN 0.327 nan 8.210 nan 0.000 0.410 222 G N 0.875 109.574 108.800 -0.168 0.000 3.322 222 G HA2 -0.151 3.861 3.960 0.087 0.000 0.686 222 G HA3 -0.151 3.861 3.960 0.087 0.000 0.686 222 G C -0.855 173.713 174.900 -0.552 0.000 1.015 222 G CA -0.852 44.156 45.100 -0.153 0.000 0.826 222 G HN 0.074 nan 8.290 nan 0.000 0.538 223 F N 0.454 120.322 119.950 -0.137 0.000 2.650 223 F HA 0.540 5.119 4.527 0.086 0.000 0.320 223 F C 1.002 176.516 175.800 -0.476 0.000 1.091 223 F CA -0.972 56.775 58.000 -0.421 0.000 0.962 223 F CB 1.560 40.120 39.000 -0.733 0.000 1.363 223 F HN 0.337 nan 8.300 nan 0.000 0.482 224 D N 0.329 120.523 120.400 -0.344 0.000 2.277 224 D HA 0.197 4.889 4.640 0.087 0.000 0.208 224 D C 0.623 176.462 176.300 -0.769 0.000 0.962 224 D CA 0.869 54.526 54.000 -0.572 0.000 0.865 224 D CB 0.433 40.685 40.800 -0.913 0.000 0.939 224 D HN 0.598 nan 8.370 nan 0.000 0.510 225 G N -0.767 107.297 108.800 -1.228 0.000 2.646 225 G HA2 0.476 4.488 3.960 0.087 0.000 0.291 225 G HA3 0.476 4.488 3.960 0.087 0.000 0.291 225 G C -2.065 171.966 174.900 -1.449 0.000 1.445 225 G CA -0.737 43.330 45.100 -1.721 0.000 0.814 225 G HN -0.076 nan 8.290 nan 0.000 0.495 226 Y N -0.188 119.774 120.300 -0.562 0.000 2.373 226 Y HA 0.695 5.297 4.550 0.087 0.000 0.336 226 Y C 0.500 176.324 175.900 -0.126 0.000 0.979 226 Y CA -0.661 57.280 58.100 -0.265 0.000 1.080 226 Y CB 2.392 40.761 38.460 -0.150 0.000 1.190 226 Y HN 0.824 nan 8.280 nan 0.000 0.446 227 A N 2.109 124.929 122.820 0.000 0.000 2.306 227 A HA 0.785 5.157 4.320 0.087 0.000 0.330 227 A C -1.078 176.444 177.584 -0.103 0.000 1.146 227 A CA -0.734 51.272 52.037 -0.052 0.000 0.827 227 A CB 0.859 19.768 19.000 -0.150 0.000 1.178 227 A HN 0.534 nan 8.150 nan 0.000 0.490 228 V N 2.582 122.405 119.914 -0.151 0.000 2.304 228 V HA 0.516 4.688 4.120 0.087 0.000 0.269 228 V C 0.952 176.946 176.094 -0.166 0.000 1.036 228 V CA 0.155 62.377 62.300 -0.129 0.000 0.840 228 V CB 0.541 32.296 31.823 -0.114 0.000 1.036 228 V HN 1.098 nan 8.190 nan 0.000 0.466 229 G N 2.441 111.157 108.800 -0.141 0.000 2.511 229 G HA2 0.557 4.569 3.960 0.087 0.000 0.316 229 G HA3 0.557 4.569 3.960 0.087 0.000 0.316 229 G C 0.878 175.723 174.900 -0.091 0.000 1.210 229 G CA 0.007 45.020 45.100 -0.144 0.000 0.969 229 G HN 1.475 nan 8.290 nan 0.000 0.492 230 G N -1.751 107.005 108.800 -0.074 0.000 2.159 230 G HA2 -0.217 3.795 3.960 0.087 0.000 0.256 230 G HA3 -0.217 3.795 3.960 0.087 0.000 0.256 230 G C 0.246 175.115 174.900 -0.052 0.000 0.977 230 G CA 0.649 45.731 45.100 -0.031 0.000 0.652 230 G HN 0.598 nan 8.290 nan 0.000 0.531 231 L N -1.273 119.898 121.223 -0.086 0.000 2.298 231 L HA 0.707 5.099 4.340 0.087 0.000 0.268 231 L C 1.584 178.393 176.870 -0.102 0.000 1.010 231 L CA -0.600 54.176 54.840 -0.107 0.000 0.812 231 L CB 1.610 43.613 42.059 -0.093 0.000 1.331 231 L HN 1.198 nan 8.230 nan 0.000 0.450 232 A N 0.644 123.396 122.820 -0.112 0.000 2.822 232 A HA -0.132 4.240 4.320 0.087 0.000 0.287 232 A C 0.327 177.871 177.584 -0.067 0.000 1.479 232 A CA 0.827 52.815 52.037 -0.082 0.000 0.779 232 A CB -2.256 16.720 19.000 -0.040 0.000 1.022 232 A HN 0.930 nan 8.150 nan 0.000 0.532 233 V N -4.173 115.681 119.914 -0.101 0.000 3.006 233 V HA 0.680 4.852 4.120 0.087 0.000 0.357 233 V C 1.321 177.386 176.094 -0.049 0.000 1.377 233 V CA 0.556 62.842 62.300 -0.024 0.000 1.198 233 V CB -0.280 31.567 31.823 0.040 0.000 1.216 233 V HN 2.415 nan 8.190 nan 0.000 0.520 234 G N 1.576 110.302 108.800 -0.123 0.000 2.138 234 G HA2 -0.218 3.794 3.960 0.087 0.000 0.193 234 G HA3 -0.218 3.794 3.960 0.087 0.000 0.193 234 G C 0.661 175.402 174.900 -0.265 0.000 0.998 234 G CA 0.353 45.402 45.100 -0.085 0.000 0.668 234 G HN 0.755 nan 8.290 nan 0.000 0.516 235 E N 1.016 120.853 120.200 -0.604 0.000 2.385 235 E HA 0.403 4.805 4.350 0.087 0.000 0.194 235 E C 1.185 177.607 176.600 -0.298 0.000 1.013 235 E CA 1.223 57.170 56.400 -0.756 0.000 0.866 235 E CB 0.004 29.082 29.700 -1.036 0.000 0.832 235 E HN 2.024 nan 8.360 nan 0.000 0.500 236 G N 1.746 110.410 108.800 -0.226 0.000 2.692 236 G HA2 -0.293 3.719 3.960 0.087 0.000 0.686 236 G HA3 -0.293 3.719 3.960 0.087 0.000 0.686 236 G C 0.144 174.904 174.900 -0.233 0.000 1.243 236 G CA 0.055 45.052 45.100 -0.172 0.000 0.782 236 G HN 0.196 nan 8.290 nan 0.000 0.625 237 Q N -0.216 119.415 119.800 -0.281 0.000 2.061 237 Q HA -0.167 4.225 4.340 0.087 0.000 0.204 237 Q C 2.046 177.701 176.000 -0.574 0.000 0.984 237 Q CA 2.319 57.809 55.803 -0.522 0.000 0.846 237 Q CB -0.123 28.263 28.738 -0.587 0.000 0.902 237 Q HN 0.682 nan 8.270 nan 0.000 0.421 238 D N 0.251 120.460 120.400 -0.318 0.000 2.104 238 D HA -0.195 4.497 4.640 0.087 0.000 0.194 238 D C 1.764 178.013 176.300 -0.086 0.000 0.994 238 D CA 1.498 55.405 54.000 -0.155 0.000 0.830 238 D CB -0.230 40.523 40.800 -0.077 0.000 0.959 238 D HN 0.312 nan 8.370 nan 0.000 0.452 239 E N 0.306 120.440 120.200 -0.111 0.000 2.072 239 E HA -0.116 4.285 4.350 0.087 0.000 0.191 239 E C 2.083 178.621 176.600 -0.104 0.000 0.985 239 E CA 0.677 57.026 56.400 -0.085 0.000 0.801 239 E CB -0.258 29.380 29.700 -0.103 0.000 0.750 239 E HN 0.226 nan 8.360 nan 0.000 0.452 240 M N -0.744 118.766 119.600 -0.149 0.000 2.080 240 M HA -0.162 4.370 4.480 0.087 0.000 0.260 240 M C 1.361 177.702 176.300 0.068 0.000 1.068 240 M CA 1.499 56.742 55.300 -0.095 0.000 1.109 240 M CB -0.145 32.381 32.600 -0.123 0.000 1.342 240 M HN 0.129 nan 8.290 nan 0.000 0.405 241 F N 0.331 120.228 119.950 -0.088 0.000 2.171 241 F HA -0.125 4.453 4.527 0.086 0.000 0.300 241 F C 2.668 178.389 175.800 -0.131 0.000 1.090 241 F CA 1.351 59.305 58.000 -0.077 0.000 1.293 241 F CB -1.331 37.650 39.000 -0.033 0.000 1.013 241 F HN 0.275 nan 8.300 nan 0.000 0.486 242 R N 0.306 120.844 120.500 0.064 0.000 2.081 242 R HA -0.121 4.271 4.340 0.087 0.000 0.235 242 R C 2.110 178.202 176.300 -0.347 0.000 1.131 242 R CA 1.474 57.546 56.100 -0.047 0.000 0.960 242 R CB -0.347 29.962 30.300 0.016 0.000 0.856 242 R HN 0.129 nan 8.270 nan 0.000 0.436 243 V N 1.294 120.965 119.914 -0.405 0.000 2.427 243 V HA -0.214 3.958 4.120 0.087 0.000 0.248 243 V C 2.323 177.904 176.094 -0.855 0.000 1.051 243 V CA 1.427 63.225 62.300 -0.837 0.000 1.048 243 V CB -0.333 31.281 31.823 -0.348 0.000 0.666 243 V HN 0.343 nan 8.190 nan 0.000 0.456 244 L N -0.307 120.686 121.223 -0.383 0.000 2.141 244 L HA -0.163 4.229 4.340 0.087 0.000 0.209 244 L C 2.385 179.102 176.870 -0.255 0.000 1.094 244 L CA 1.312 56.006 54.840 -0.242 0.000 0.763 244 L CB -0.736 41.279 42.059 -0.074 0.000 0.908 244 L HN 0.340 nan 8.230 nan 0.000 0.437 245 D N 0.466 120.706 120.400 -0.266 0.000 2.116 245 D HA -0.223 4.469 4.640 0.087 0.000 0.193 245 D C 1.886 178.144 176.300 -0.070 0.000 0.998 245 D CA 1.794 55.712 54.000 -0.137 0.000 0.836 245 D CB -0.164 40.598 40.800 -0.064 0.000 0.951 245 D HN 0.474 nan 8.370 nan 0.000 0.449 246 F N -0.395 119.555 119.950 -0.000 0.000 2.619 246 F HA 0.342 4.922 4.527 0.087 0.000 0.293 246 F C 2.158 177.941 175.800 -0.027 0.000 1.119 246 F CA -0.047 57.947 58.000 -0.009 0.000 1.445 246 F CB -0.605 38.395 39.000 0.000 0.000 1.119 246 F HN -0.249 nan 8.300 nan 0.000 0.573 247 S N 1.214 116.913 115.700 -0.002 0.000 2.357 247 S HA -0.080 4.442 4.470 0.087 0.000 0.221 247 S C 2.210 176.775 174.600 -0.058 0.000 1.031 247 S CA 1.309 59.537 58.200 0.047 0.000 0.982 247 S CB -0.598 62.560 63.200 -0.068 0.000 0.853 247 S HN 0.260 nan 8.310 nan 0.000 0.458 248 V N 2.790 122.632 119.914 -0.120 0.000 2.343 248 V HA -0.100 4.072 4.120 0.087 0.000 0.247 248 V C -0.862 175.117 176.094 -0.192 0.000 1.051 248 V CA 1.640 63.821 62.300 -0.198 0.000 1.036 248 V CB -1.887 29.848 31.823 -0.148 0.000 0.654 248 V HN 0.329 nan 8.190 nan 0.000 0.451 249 P HA -0.105 nan 4.420 nan 0.000 0.225 249 P C 1.749 179.015 177.300 -0.056 0.000 1.148 249 P CA 1.335 64.412 63.100 -0.039 0.000 0.779 249 P CB -0.119 31.587 31.700 0.012 0.000 0.780 250 M N -1.936 117.626 119.600 -0.064 0.000 2.394 250 M HA -0.020 4.512 4.480 0.087 0.000 0.264 250 M C 0.726 176.936 176.300 -0.151 0.000 1.073 250 M CA 0.857 56.115 55.300 -0.069 0.000 1.111 250 M CB -0.484 32.100 32.600 -0.026 0.000 1.401 250 M HN -0.097 nan 8.290 nan 0.000 0.448 251 L N 0.469 121.545 121.223 -0.244 0.000 2.418 251 L HA 0.268 4.660 4.340 0.087 0.000 0.265 251 L C -2.090 174.611 176.870 -0.282 0.000 1.143 251 L CA -2.188 52.420 54.840 -0.387 0.000 0.809 251 L CB -0.328 41.415 42.059 -0.527 0.000 1.124 251 L HN -0.246 nan 8.230 nan 0.000 0.456 252 P HA -0.035 nan 4.420 nan 0.000 0.264 252 P C -0.122 177.253 177.300 0.124 0.000 1.193 252 P CA 0.204 63.234 63.100 -0.116 0.000 0.763 252 P CB 0.609 32.214 31.700 -0.159 0.000 0.810 253 D N 2.525 123.001 120.400 0.127 0.000 2.144 253 D HA -0.187 4.505 4.640 0.087 0.000 0.200 253 D C 1.075 177.487 176.300 0.187 0.000 0.978 253 D CA 1.198 55.313 54.000 0.191 0.000 0.833 253 D CB -0.067 40.802 40.800 0.114 0.000 0.961 253 D HN 0.394 nan 8.370 nan 0.000 0.470 254 D N -0.672 119.831 120.400 0.171 0.000 2.352 254 D HA -0.048 4.644 4.640 0.087 0.000 0.232 254 D C -0.072 176.455 176.300 0.378 0.000 1.055 254 D CA 0.364 54.491 54.000 0.212 0.000 0.891 254 D CB 0.007 40.894 40.800 0.144 0.000 0.897 254 D HN 0.047 nan 8.370 nan 0.000 0.529 255 K N 0.414 120.996 120.400 0.304 0.000 2.395 255 K HA 0.481 4.853 4.320 0.087 0.000 0.247 255 K C -2.824 173.609 176.600 -0.278 0.000 0.973 255 K CA -2.410 53.991 56.287 0.191 0.000 0.828 255 K CB 1.422 34.092 32.500 0.285 0.000 1.272 255 K HN -0.130 nan 8.250 nan 0.000 0.439 256 P HA 0.072 nan 4.420 nan 0.000 0.269 256 P C -0.857 176.258 177.300 -0.307 0.000 1.209 256 P CA 0.195 62.786 63.100 -0.848 0.000 0.776 256 P CB 0.336 31.663 31.700 -0.621 0.000 0.876 257 H N 1.885 120.849 119.070 -0.177 0.000 2.587 257 H HA 0.302 4.910 4.556 0.087 0.000 0.325 257 H C -0.945 174.363 175.328 -0.033 0.000 1.012 257 H CA -0.392 55.612 56.048 -0.073 0.000 1.213 257 H CB 0.364 30.089 29.762 -0.061 0.000 1.431 257 H HN 0.371 nan 8.280 nan 0.000 0.492 258 Y N 4.299 124.586 120.300 -0.022 0.000 2.328 258 Y HA 0.335 4.937 4.550 0.087 0.000 0.333 258 Y C -1.394 174.429 175.900 -0.130 0.000 0.958 258 Y CA -1.674 56.370 58.100 -0.093 0.000 1.167 258 Y CB 0.794 39.291 38.460 0.062 0.000 1.151 258 Y HN 0.485 nan 8.280 nan 0.000 0.470 259 L N 7.802 128.947 121.223 -0.130 0.000 2.259 259 L HA 0.450 4.842 4.340 0.087 0.000 0.288 259 L C -0.661 176.041 176.870 -0.279 0.000 1.051 259 L CA -0.330 54.380 54.840 -0.217 0.000 0.824 259 L CB 0.234 42.236 42.059 -0.095 0.000 1.206 259 L HN 0.696 nan 8.230 nan 0.000 0.429 260 M N 4.801 124.078 119.600 -0.539 0.000 2.228 260 M HA 0.272 4.804 4.480 0.087 0.000 0.351 260 M C 1.375 177.548 176.300 -0.211 0.000 1.233 260 M CA 0.545 55.535 55.300 -0.517 0.000 1.129 260 M CB 0.448 32.686 32.600 -0.604 0.000 1.604 260 M HN 0.869 nan 8.290 nan 0.000 0.457 261 G N 2.355 111.084 108.800 -0.118 0.000 2.249 261 G HA2 -0.181 3.831 3.960 0.087 0.000 0.273 261 G HA3 -0.181 3.831 3.960 0.087 0.000 0.273 261 G C -0.353 174.568 174.900 0.035 0.000 1.036 261 G CA -0.174 44.881 45.100 -0.075 0.000 0.824 261 G HN 0.589 nan 8.290 nan 0.000 0.504 262 V N -0.187 119.819 119.914 0.154 0.000 2.378 262 V HA 0.726 4.898 4.120 0.087 0.000 0.288 262 V C 1.110 177.406 176.094 0.336 0.000 1.016 262 V CA 0.509 62.953 62.300 0.239 0.000 0.840 262 V CB 1.325 33.333 31.823 0.308 0.000 0.994 262 V HN 0.567 nan 8.190 nan 0.000 0.431 263 G N 3.837 112.802 108.800 0.275 0.000 2.695 263 G HA2 0.102 4.114 3.960 0.087 0.000 0.205 263 G HA3 0.102 4.114 3.960 0.087 0.000 0.205 263 G C 0.481 175.549 174.900 0.281 0.000 1.068 263 G CA -0.296 45.016 45.100 0.355 0.000 0.842 263 G HN 0.519 nan 8.290 nan 0.000 0.628 264 K N 1.391 121.916 120.400 0.208 0.000 2.511 264 K HA 0.069 4.441 4.320 0.087 0.000 0.280 264 K C -1.672 174.931 176.600 0.005 0.000 1.008 264 K CA -0.940 55.450 56.287 0.171 0.000 1.050 264 K CB 1.395 34.019 32.500 0.207 0.000 0.889 264 K HN -0.066 nan 8.250 nan 0.000 0.484 265 P HA -0.228 nan 4.420 nan 0.000 0.216 265 P C 0.736 177.926 177.300 -0.184 0.000 1.157 265 P CA 1.391 64.254 63.100 -0.395 0.000 0.880 265 P CB 0.210 31.605 31.700 -0.510 0.000 0.791 266 D N -1.360 119.108 120.400 0.114 0.000 2.178 266 D HA -0.148 4.544 4.640 0.087 0.000 0.202 266 D C 1.374 177.854 176.300 0.300 0.000 0.974 266 D CA 1.087 55.297 54.000 0.350 0.000 0.841 266 D CB -0.531 40.645 40.800 0.628 0.000 0.953 266 D HN 0.008 nan 8.370 nan 0.000 0.478 267 D N -0.371 120.169 120.400 0.233 0.000 2.144 267 D HA -0.074 4.618 4.640 0.087 0.000 0.200 267 D C 2.192 178.631 176.300 0.232 0.000 0.978 267 D CA 0.482 54.671 54.000 0.315 0.000 0.833 267 D CB -0.138 40.784 40.800 0.203 0.000 0.961 267 D HN 0.356 nan 8.370 nan 0.000 0.470 268 I N 0.337 120.872 120.570 -0.059 0.000 2.179 268 I HA -0.224 3.998 4.170 0.087 0.000 0.242 268 I C 2.353 178.370 176.117 -0.166 0.000 1.088 268 I CA 0.608 61.639 61.300 -0.449 0.000 1.357 268 I CB -0.140 37.417 38.000 -0.738 0.000 1.051 268 I HN -0.109 nan 8.210 nan 0.000 0.409 269 V N 1.051 120.917 119.914 -0.082 0.000 2.287 269 V HA -0.252 3.920 4.120 0.087 0.000 0.248 269 V C 2.583 178.763 176.094 0.144 0.000 1.053 269 V CA 2.300 64.642 62.300 0.070 0.000 1.027 269 V CB -1.489 30.309 31.823 -0.043 0.000 0.646 269 V HN 0.590 nan 8.190 nan 0.000 0.447 270 G N -0.666 108.185 108.800 0.085 0.000 2.422 270 G HA2 -0.173 3.839 3.960 0.087 0.000 0.218 270 G HA3 -0.173 3.839 3.960 0.087 0.000 0.218 270 G C 1.737 176.449 174.900 -0.313 0.000 1.146 270 G CA 1.010 45.951 45.100 -0.264 0.000 0.769 270 G HN 0.620 nan 8.290 nan 0.000 0.547 271 A N 0.080 122.920 122.820 0.034 0.000 1.930 271 A HA 0.143 4.515 4.320 0.087 0.000 0.217 271 A C 2.567 180.300 177.584 0.248 0.000 1.175 271 A CA 1.609 53.765 52.037 0.198 0.000 0.627 271 A CB -0.498 18.834 19.000 0.552 0.000 0.815 271 A HN 0.233 nan 8.150 nan 0.000 0.443 272 V N 0.285 120.400 119.914 0.335 0.000 2.427 272 V HA -0.249 3.923 4.120 0.087 0.000 0.248 272 V C 2.263 178.483 176.094 0.211 0.000 1.051 272 V CA 2.167 64.624 62.300 0.260 0.000 1.048 272 V CB -0.809 31.117 31.823 0.172 0.000 0.666 272 V HN 0.637 nan 8.190 nan 0.000 0.456 273 E N -0.206 120.175 120.200 0.302 0.000 2.333 273 E HA -0.164 4.238 4.350 0.087 0.000 0.198 273 E C 1.975 178.634 176.600 0.099 0.000 1.007 273 E CA 0.699 57.268 56.400 0.282 0.000 0.845 273 E CB -0.068 29.707 29.700 0.125 0.000 0.766 273 E HN 0.542 nan 8.360 nan 0.000 0.507 274 R N -0.900 119.621 120.500 0.035 0.000 2.393 274 R HA 0.144 4.536 4.340 0.087 0.000 0.244 274 R C 0.753 177.079 176.300 0.043 0.000 0.920 274 R CA 0.439 56.537 56.100 -0.003 0.000 1.076 274 R CB 1.082 31.329 30.300 -0.087 0.000 1.119 274 R HN 0.179 nan 8.270 nan 0.000 0.524 275 G N 0.799 109.654 108.800 0.091 0.000 2.148 275 G HA2 -0.181 3.831 3.960 0.087 0.000 0.203 275 G HA3 -0.181 3.831 3.960 0.087 0.000 0.203 275 G C 0.011 175.025 174.900 0.189 0.000 0.993 275 G CA -0.642 44.545 45.100 0.146 0.000 0.661 275 G HN 0.089 nan 8.290 nan 0.000 0.518 276 I N 1.591 122.229 120.570 0.114 0.000 2.428 276 I HA 0.306 4.528 4.170 0.087 0.000 0.289 276 I C 0.475 176.569 176.117 -0.038 0.000 1.019 276 I CA -0.227 61.081 61.300 0.012 0.000 1.351 276 I CB 1.217 39.142 38.000 -0.126 0.000 1.412 276 I HN 0.041 nan 8.210 nan 0.000 0.513 277 D N 5.077 125.409 120.400 -0.113 0.000 2.423 277 D HA 0.194 4.886 4.640 0.087 0.000 0.212 277 D C 0.304 176.534 176.300 -0.117 0.000 1.060 277 D CA 0.738 54.689 54.000 -0.082 0.000 0.872 277 D CB 0.987 41.709 40.800 -0.131 0.000 1.012 277 D HN 0.407 nan 8.370 nan 0.000 0.503 278 M N 0.096 119.516 119.600 -0.300 0.000 2.501 278 M HA 0.450 4.982 4.480 0.087 0.000 0.293 278 M C -1.424 174.620 176.300 -0.426 0.000 1.192 278 M CA -0.581 54.573 55.300 -0.243 0.000 0.886 278 M CB 2.932 35.384 32.600 -0.248 0.000 1.710 278 M HN -0.304 nan 8.290 nan 0.000 0.457 279 F N -0.108 119.904 119.950 0.102 0.000 2.643 279 F HA 0.675 5.253 4.527 0.086 0.000 0.314 279 F C -0.882 174.835 175.800 -0.139 0.000 1.096 279 F CA -0.683 57.415 58.000 0.163 0.000 0.953 279 F CB 2.062 41.243 39.000 0.303 0.000 1.345 279 F HN 0.673 nan 8.300 nan 0.000 0.468 280 D N -0.844 119.598 120.400 0.070 0.000 2.623 280 D HA 0.627 5.319 4.640 0.087 0.000 0.241 280 D C -1.709 174.514 176.300 -0.127 0.000 1.241 280 D CA -0.433 53.367 54.000 -0.334 0.000 0.788 280 D CB 2.144 42.872 40.800 -0.120 0.000 1.413 280 D HN 0.829 nan 8.370 nan 0.000 0.429 281 C N 1.413 120.597 119.300 -0.193 0.000 3.276 281 C HA 0.405 4.916 4.460 0.087 0.000 0.394 281 C C 0.549 175.554 174.990 0.025 0.000 1.065 281 C CA -0.143 58.901 59.018 0.042 0.000 1.159 281 C CB 0.945 28.828 27.740 0.238 0.000 1.527 281 C HN 0.987 nan 8.230 nan 0.000 0.571 282 V N 3.938 123.867 119.914 0.025 0.000 3.623 282 V HA 0.155 4.327 4.120 0.087 0.000 0.271 282 V C 1.627 177.749 176.094 0.046 0.000 1.248 282 V CA 1.265 63.575 62.300 0.016 0.000 1.156 282 V CB -0.604 31.226 31.823 0.012 0.000 0.870 282 V HN 0.865 nan 8.190 nan 0.000 0.453 283 L N 0.533 121.807 121.223 0.086 0.000 2.013 283 L HA -0.072 4.320 4.340 0.087 0.000 0.212 283 L C 0.135 177.107 176.870 0.169 0.000 1.073 283 L CA 2.465 57.396 54.840 0.152 0.000 0.753 283 L CB -1.057 41.149 42.059 0.246 0.000 0.890 283 L HN 0.374 nan 8.230 nan 0.000 0.432 284 P HA -0.125 nan 4.420 nan 0.000 0.216 284 P C 1.533 178.875 177.300 0.071 0.000 1.153 284 P CA 2.043 65.188 63.100 0.074 0.000 0.848 284 P CB -0.140 31.415 31.700 -0.242 0.000 0.787 285 T N -1.570 112.999 114.554 0.025 0.000 2.904 285 T HA -0.113 4.289 4.350 0.087 0.000 0.267 285 T C 1.757 176.463 174.700 0.009 0.000 1.059 285 T CA 0.909 63.015 62.100 0.010 0.000 1.137 285 T CB -0.695 68.165 68.868 -0.014 0.000 0.879 285 T HN 0.218 nan 8.240 nan 0.000 0.467 286 R N 1.059 121.572 120.500 0.023 0.000 2.210 286 R HA 0.344 4.736 4.340 0.087 0.000 0.203 286 R C 2.369 178.671 176.300 0.004 0.000 1.010 286 R CA 0.772 56.880 56.100 0.014 0.000 1.008 286 R CB -0.589 29.726 30.300 0.025 0.000 0.923 286 R HN 0.199 nan 8.270 nan 0.000 0.469 287 S N 0.809 116.520 115.700 0.019 0.000 2.368 287 S HA -0.062 4.459 4.470 0.087 0.000 0.225 287 S C 1.623 176.188 174.600 -0.059 0.000 1.030 287 S CA 1.372 59.548 58.200 -0.039 0.000 0.999 287 S CB -0.397 62.772 63.200 -0.050 0.000 0.844 287 S HN 0.687 nan 8.310 nan 0.000 0.459 288 G N 0.291 109.076 108.800 -0.026 0.000 3.374 288 G HA2 0.075 4.087 3.960 0.087 0.000 0.252 288 G HA3 0.075 4.087 3.960 0.087 0.000 0.252 288 G C 1.068 175.938 174.900 -0.049 0.000 1.326 288 G CA -0.203 44.873 45.100 -0.040 0.000 1.133 288 G HN 0.126 nan 8.290 nan 0.000 0.528 289 R N 0.098 120.570 120.500 -0.047 0.000 2.350 289 R HA 0.041 4.433 4.340 0.087 0.000 0.199 289 R C 1.636 177.904 176.300 -0.053 0.000 0.876 289 R CA 1.113 57.186 56.100 -0.046 0.000 1.062 289 R CB -0.011 30.272 30.300 -0.029 0.000 1.263 289 R HN 0.540 nan 8.270 nan 0.000 0.641 290 N N -1.512 117.156 118.700 -0.054 0.000 2.254 290 N HA 0.113 4.905 4.740 0.087 0.000 0.190 290 N C 0.820 176.288 175.510 -0.071 0.000 1.107 290 N CA 0.800 53.817 53.050 -0.055 0.000 0.869 290 N CB 0.849 39.311 38.487 -0.043 0.000 0.983 290 N HN 0.163 nan 8.380 nan 0.000 0.487 291 G N -0.305 108.442 108.800 -0.088 0.000 2.138 291 G HA2 -0.282 3.730 3.960 0.087 0.000 0.193 291 G HA3 -0.282 3.730 3.960 0.087 0.000 0.193 291 G C -0.544 174.273 174.900 -0.139 0.000 0.998 291 G CA -0.088 44.948 45.100 -0.106 0.000 0.668 291 G HN 0.570 nan 8.290 nan 0.000 0.516 292 Q N 0.386 120.086 119.800 -0.167 0.000 2.294 292 Q HA 0.678 5.070 4.340 0.087 0.000 0.257 292 Q C -0.002 175.789 176.000 -0.348 0.000 0.955 292 Q CA 0.153 55.794 55.803 -0.269 0.000 0.936 292 Q CB 0.973 29.526 28.738 -0.309 0.000 1.188 292 Q HN 0.905 nan 8.270 nan 0.000 0.420 293 A N 4.552 127.146 122.820 -0.377 0.000 2.318 293 A HA 0.577 4.949 4.320 0.087 0.000 0.317 293 A C -1.290 176.034 177.584 -0.434 0.000 1.159 293 A CA -0.628 51.229 52.037 -0.300 0.000 0.799 293 A CB 0.542 19.396 19.000 -0.242 0.000 1.194 293 A HN 0.740 nan 8.150 nan 0.000 0.479 294 F N 1.772 121.551 119.950 -0.285 0.000 2.443 294 F HA 0.496 5.072 4.527 0.083 0.000 0.353 294 F C 1.417 176.699 175.800 -0.863 0.000 1.101 294 F CA 0.845 58.407 58.000 -0.730 0.000 1.226 294 F CB 1.612 39.835 39.000 -1.295 0.000 1.140 294 F HN 0.653 nan 8.300 nan 0.000 0.557 295 T N -1.357 112.867 114.554 -0.551 0.000 2.865 295 T HA 0.271 4.673 4.350 0.087 0.000 0.294 295 T C 0.096 174.731 174.700 -0.109 0.000 1.119 295 T CA -0.868 61.049 62.100 -0.305 0.000 1.007 295 T CB 0.768 69.565 68.868 -0.118 0.000 1.225 295 T HN 0.582 nan 8.240 nan 0.000 0.515 296 W N 0.208 121.724 121.300 0.360 0.000 2.699 296 W HA 0.170 4.881 4.660 0.085 0.000 0.249 296 W C 1.025 177.627 176.519 0.138 0.000 1.280 296 W CA -0.094 57.483 57.345 0.387 0.000 1.345 296 W CB 0.223 29.860 29.460 0.295 0.000 1.128 296 W HN 0.651 nan 8.180 nan 0.000 0.642 297 D N -0.318 120.163 120.400 0.135 0.000 2.388 297 D HA 0.272 4.964 4.640 0.087 0.000 0.221 297 D C 1.031 177.137 176.300 -0.323 0.000 1.133 297 D CA 0.753 54.722 54.000 -0.052 0.000 0.831 297 D CB 0.246 41.044 40.800 -0.003 0.000 0.962 297 D HN 0.095 nan 8.370 nan 0.000 0.502 298 G N 2.435 110.844 108.800 -0.652 0.000 2.612 298 G HA2 -0.140 3.872 3.960 0.087 0.000 0.686 298 G HA3 -0.140 3.872 3.960 0.087 0.000 0.686 298 G C -3.047 171.492 174.900 -0.603 0.000 1.274 298 G CA -1.135 43.292 45.100 -1.122 0.000 0.849 298 G HN -0.120 nan 8.290 nan 0.000 0.595 299 P HA 0.590 nan 4.420 nan 0.000 0.274 299 P C 0.058 177.191 177.300 -0.278 0.000 1.237 299 P CA -0.236 62.629 63.100 -0.392 0.000 0.793 299 P CB 1.040 32.489 31.700 -0.418 0.000 0.977 300 I N -1.881 118.526 120.570 -0.272 0.000 2.730 300 I HA 0.527 4.749 4.170 0.087 0.000 0.298 300 I C -0.571 175.446 176.117 -0.166 0.000 1.089 300 I CA -1.090 60.120 61.300 -0.150 0.000 1.041 300 I CB 2.355 40.245 38.000 -0.184 0.000 1.235 300 I HN 0.085 nan 8.210 nan 0.000 0.423 301 N N 4.248 122.945 118.700 -0.005 0.000 2.500 301 N HA 0.197 4.989 4.740 0.087 0.000 0.236 301 N C 0.536 176.088 175.510 0.070 0.000 1.022 301 N CA -0.320 52.723 53.050 -0.011 0.000 0.935 301 N CB 1.356 39.858 38.487 0.026 0.000 1.147 301 N HN 0.855 nan 8.380 nan 0.000 0.512 302 I N 4.370 124.861 120.570 -0.133 0.000 2.502 302 I HA -0.186 4.036 4.170 0.087 0.000 0.258 302 I C 1.968 178.227 176.117 0.236 0.000 1.172 302 I CA 1.257 62.464 61.300 -0.155 0.000 1.430 302 I CB 0.063 37.929 38.000 -0.224 0.000 1.086 302 I HN 0.492 nan 8.210 nan 0.000 0.440 303 R N 0.175 120.756 120.500 0.135 0.000 2.189 303 R HA -0.062 4.330 4.340 0.087 0.000 0.218 303 R C 1.048 177.504 176.300 0.259 0.000 1.074 303 R CA 0.075 56.226 56.100 0.084 0.000 0.991 303 R CB -0.632 29.649 30.300 -0.032 0.000 0.883 303 R HN 0.410 nan 8.270 nan 0.000 0.457 304 N N 1.122 120.019 118.700 0.330 0.000 2.407 304 N HA -0.083 4.709 4.740 0.087 0.000 0.250 304 N C 0.823 176.452 175.510 0.198 0.000 1.236 304 N CA 0.431 53.606 53.050 0.208 0.000 0.879 304 N CB 1.075 39.627 38.487 0.109 0.000 1.088 304 N HN 0.100 nan 8.380 nan 0.000 0.450 305 A N 4.823 127.696 122.820 0.088 0.000 2.032 305 A HA -0.224 4.148 4.320 0.087 0.000 0.221 305 A C 1.973 179.455 177.584 -0.170 0.000 1.165 305 A CA 1.721 53.773 52.037 0.025 0.000 0.645 305 A CB -0.419 18.582 19.000 0.003 0.000 0.807 305 A HN 0.913 nan 8.150 nan 0.000 0.453 306 R N -1.999 118.306 120.500 -0.325 0.000 2.285 306 R HA -0.010 4.382 4.340 0.087 0.000 0.213 306 R C 0.503 176.448 176.300 -0.591 0.000 1.068 306 R CA 1.362 57.168 56.100 -0.491 0.000 1.004 306 R CB -0.465 29.465 30.300 -0.617 0.000 0.873 306 R HN 0.416 nan 8.270 nan 0.000 0.467 307 F N 1.271 121.101 119.950 -0.200 0.000 2.695 307 F HA 0.204 4.785 4.527 0.090 0.000 0.303 307 F C 2.134 177.645 175.800 -0.482 0.000 1.091 307 F CA -0.050 57.801 58.000 -0.248 0.000 1.300 307 F CB 0.483 39.407 39.000 -0.127 0.000 1.071 307 F HN 0.097 nan 8.300 nan 0.000 0.578 308 S N 0.071 115.439 115.700 -0.553 0.000 2.400 308 S HA -0.180 4.342 4.470 0.087 0.000 0.232 308 S C 1.137 175.652 174.600 -0.142 0.000 1.025 308 S CA 1.473 59.363 58.200 -0.517 0.000 0.993 308 S CB -0.334 62.708 63.200 -0.264 0.000 0.808 308 S HN 0.548 nan 8.310 nan 0.000 0.478 309 E N 0.539 120.687 120.200 -0.086 0.000 2.887 309 E HA 0.203 4.605 4.350 0.087 0.000 0.206 309 E C -1.165 175.441 176.600 0.010 0.000 0.983 309 E CA -0.259 56.130 56.400 -0.017 0.000 1.141 309 E CB 0.431 30.119 29.700 -0.020 0.000 1.061 309 E HN 0.310 nan 8.360 nan 0.000 0.468 310 D N 1.603 122.023 120.400 0.035 0.000 2.365 310 D HA 0.035 4.727 4.640 0.087 0.000 0.237 310 D C 0.842 177.193 176.300 0.085 0.000 1.190 310 D CA -0.239 53.808 54.000 0.079 0.000 0.867 310 D CB 0.903 41.812 40.800 0.181 0.000 1.050 310 D HN 0.051 nan 8.370 nan 0.000 0.491 311 L N 3.102 124.363 121.223 0.064 0.000 2.552 311 L HA 0.037 4.429 4.340 0.087 0.000 0.227 311 L C 1.145 178.053 176.870 0.063 0.000 1.146 311 L CA 0.856 55.734 54.840 0.063 0.000 0.858 311 L CB -0.802 41.282 42.059 0.042 0.000 0.969 311 L HN 0.268 nan 8.230 nan 0.000 0.451 312 K N 1.124 121.562 120.400 0.064 0.000 2.219 312 K HA 0.164 4.536 4.320 0.087 0.000 0.258 312 K C -2.045 174.586 176.600 0.051 0.000 1.008 312 K CA -1.529 54.792 56.287 0.057 0.000 0.928 312 K CB 0.177 32.714 32.500 0.061 0.000 0.983 312 K HN -0.041 nan 8.250 nan 0.000 0.484 313 P HA -0.021 nan 4.420 nan 0.000 0.274 313 P C 0.645 177.922 177.300 -0.038 0.000 1.256 313 P CA -0.445 62.675 63.100 0.032 0.000 0.795 313 P CB 0.548 32.281 31.700 0.055 0.000 1.038 314 L N 0.109 121.250 121.223 -0.136 0.000 1.997 314 L HA -0.130 4.262 4.340 0.087 0.000 0.216 314 L C 1.054 177.799 176.870 -0.209 0.000 1.074 314 L CA 2.097 56.748 54.840 -0.314 0.000 0.763 314 L CB -1.537 40.099 42.059 -0.706 0.000 0.890 314 L HN 0.567 nan 8.230 nan 0.000 0.434 315 D N -3.156 117.197 120.400 -0.080 0.000 2.646 315 D HA 0.203 4.895 4.640 0.087 0.000 0.245 315 D C 0.999 177.393 176.300 0.156 0.000 1.099 315 D CA 0.381 54.439 54.000 0.097 0.000 0.849 315 D CB 1.526 42.481 40.800 0.258 0.000 1.448 315 D HN 0.046 nan 8.370 nan 0.000 0.489 316 S N 2.678 118.482 115.700 0.173 0.000 2.419 316 S HA -0.199 4.323 4.470 0.087 0.000 0.233 316 S C 1.089 175.798 174.600 0.182 0.000 1.016 316 S CA 1.255 59.549 58.200 0.156 0.000 0.974 316 S CB -0.324 62.957 63.200 0.134 0.000 0.786 316 S HN 0.725 nan 8.310 nan 0.000 0.492 317 E N -0.659 119.700 120.200 0.265 0.000 2.539 317 E HA 0.226 4.628 4.350 0.087 0.000 0.215 317 E C 0.403 177.164 176.600 0.269 0.000 0.965 317 E CA -0.359 56.184 56.400 0.238 0.000 1.019 317 E CB -0.377 29.435 29.700 0.188 0.000 1.059 317 E HN 0.388 nan 8.360 nan 0.000 0.496 318 C N 4.057 123.561 119.300 0.339 0.000 2.563 318 C HA -0.030 4.482 4.460 0.087 0.000 0.411 318 C C 1.625 176.750 174.990 0.225 0.000 1.386 318 C CA 0.215 59.403 59.018 0.283 0.000 1.703 318 C CB -0.566 27.409 27.740 0.392 0.000 2.596 318 C HN 0.609 nan 8.230 nan 0.000 0.605 319 H N 3.696 122.895 119.070 0.215 0.000 2.529 319 H HA 0.185 4.791 4.556 0.084 0.000 0.277 319 H C 1.024 176.443 175.328 0.151 0.000 1.004 319 H CA 0.025 56.166 56.048 0.154 0.000 1.167 319 H CB -0.844 28.987 29.762 0.115 0.000 1.445 319 H HN 0.838 nan 8.280 nan 0.000 0.554 320 C N 0.555 120.093 119.300 0.397 0.000 2.700 320 C HA 0.548 5.060 4.460 0.087 0.000 0.397 320 C C 2.248 177.402 174.990 0.273 0.000 1.301 320 C CA 0.113 59.341 59.018 0.349 0.000 2.219 320 C CB 0.578 28.510 27.740 0.320 0.000 2.699 320 C HN 0.564 nan 8.230 nan 0.000 0.669 321 A N 2.229 125.195 122.820 0.244 0.000 1.972 321 A HA -0.022 4.349 4.320 0.087 0.000 0.219 321 A C 2.093 179.846 177.584 0.281 0.000 1.169 321 A CA 2.147 54.311 52.037 0.211 0.000 0.635 321 A CB -0.890 18.242 19.000 0.219 0.000 0.810 321 A HN 1.062 nan 8.150 nan 0.000 0.446 322 V N -1.028 119.121 119.914 0.392 0.000 2.343 322 V HA -0.310 3.862 4.120 0.087 0.000 0.247 322 V C 2.513 178.832 176.094 0.376 0.000 1.051 322 V CA 2.052 64.672 62.300 0.533 0.000 1.036 322 V CB -1.130 30.927 31.823 0.391 0.000 0.654 322 V HN 0.691 nan 8.190 nan 0.000 0.451 323 C N -0.547 118.908 119.300 0.258 0.000 2.456 323 C HA -0.082 4.430 4.460 0.087 0.000 0.279 323 C C 2.742 177.798 174.990 0.109 0.000 1.427 323 C CA 0.500 59.620 59.018 0.170 0.000 1.778 323 C CB -1.094 26.759 27.740 0.189 0.000 1.842 323 C HN 0.605 nan 8.230 nan 0.000 0.531 324 Q N 0.362 120.212 119.800 0.083 0.000 2.163 324 Q HA -0.055 4.337 4.340 0.087 0.000 0.198 324 Q C 2.036 177.955 176.000 -0.135 0.000 0.954 324 Q CA 1.057 56.858 55.803 -0.003 0.000 0.851 324 Q CB 0.101 28.839 28.738 0.000 0.000 0.928 324 Q HN 0.672 nan 8.270 nan 0.000 0.459 325 K N -1.472 118.761 120.400 -0.279 0.000 2.335 325 K HA 0.079 4.450 4.320 0.087 0.000 0.195 325 K C 0.212 176.328 176.600 -0.807 0.000 1.058 325 K CA 0.199 56.044 56.287 -0.737 0.000 0.988 325 K CB 0.756 32.370 32.500 -1.476 0.000 0.880 325 K HN 0.034 nan 8.250 nan 0.000 0.513 326 W N 1.607 122.939 121.300 0.054 0.000 2.799 326 W HA 0.316 5.000 4.660 0.041 0.000 0.349 326 W C 0.226 176.792 176.519 0.077 0.000 1.100 326 W CA -0.987 56.403 57.345 0.074 0.000 1.174 326 W CB 1.372 30.941 29.460 0.181 0.000 1.427 326 W HN -0.128 nan 8.180 nan 0.000 0.547 327 S N 0.440 116.342 115.700 0.337 0.000 2.713 327 S HA 0.439 4.961 4.470 0.087 0.000 0.283 327 S C 0.914 175.635 174.600 0.201 0.000 1.161 327 S CA -0.581 57.745 58.200 0.211 0.000 0.999 327 S CB 2.198 65.500 63.200 0.170 0.000 1.039 327 S HN 0.483 nan 8.310 nan 0.000 0.548 328 R N 0.488 121.051 120.500 0.105 0.000 2.081 328 R HA -0.061 4.330 4.340 0.087 0.000 0.235 328 R C 2.600 178.976 176.300 0.128 0.000 1.131 328 R CA 1.454 57.576 56.100 0.037 0.000 0.960 328 R CB -1.057 29.236 30.300 -0.012 0.000 0.856 328 R HN 0.828 nan 8.270 nan 0.000 0.436 329 A N 0.517 123.432 122.820 0.158 0.000 1.892 329 A HA -0.259 4.113 4.320 0.087 0.000 0.218 329 A C 2.012 179.768 177.584 0.286 0.000 1.188 329 A CA 1.547 53.687 52.037 0.172 0.000 0.631 329 A CB -0.826 18.255 19.000 0.134 0.000 0.822 329 A HN 0.463 nan 8.150 nan 0.000 0.447 330 Y N 0.442 120.846 120.300 0.174 0.000 2.163 330 Y HA -0.140 4.457 4.550 0.078 0.000 0.288 330 Y C 2.036 178.037 175.900 0.169 0.000 1.136 330 Y CA 1.586 59.810 58.100 0.206 0.000 1.147 330 Y CB -0.320 38.272 38.460 0.220 0.000 0.987 330 Y HN 0.273 nan 8.280 nan 0.000 0.509 331 I N -0.525 120.063 120.570 0.031 0.000 2.394 331 I HA -0.312 3.910 4.170 0.087 0.000 0.251 331 I C 2.400 178.458 176.117 -0.098 0.000 1.136 331 I CA 1.754 62.971 61.300 -0.139 0.000 1.425 331 I CB -0.601 37.359 38.000 -0.065 0.000 1.079 331 I HN 0.333 nan 8.210 nan 0.000 0.425 332 H N 0.486 119.518 119.070 -0.063 0.000 2.321 332 H HA -0.293 4.314 4.556 0.085 0.000 0.300 332 H C 2.417 177.727 175.328 -0.030 0.000 1.087 332 H CA 2.415 58.452 56.048 -0.017 0.000 1.319 332 H CB -0.180 29.635 29.762 0.089 0.000 1.379 332 H HN 0.416 nan 8.280 nan 0.000 0.501 333 H N -0.318 118.759 119.070 0.011 0.000 2.321 333 H HA -0.108 4.500 4.556 0.085 0.000 0.300 333 H C 1.990 177.198 175.328 -0.200 0.000 1.087 333 H CA 1.873 57.876 56.048 -0.076 0.000 1.319 333 H CB -0.522 29.248 29.762 0.014 0.000 1.379 333 H HN 0.350 nan 8.280 nan 0.000 0.501 334 L N 0.336 121.132 121.223 -0.712 0.000 2.012 334 L HA -0.168 4.224 4.340 0.087 0.000 0.210 334 L C 2.432 179.035 176.870 -0.444 0.000 1.073 334 L CA 1.276 55.694 54.840 -0.702 0.000 0.748 334 L CB -0.914 40.767 42.059 -0.631 0.000 0.891 334 L HN 0.438 nan 8.230 nan 0.000 0.431 335 I N -0.674 119.694 120.570 -0.337 0.000 2.179 335 I HA -0.259 3.963 4.170 0.087 0.000 0.242 335 I C 2.575 178.548 176.117 -0.239 0.000 1.088 335 I CA 1.259 62.411 61.300 -0.248 0.000 1.357 335 I CB -1.026 36.854 38.000 -0.200 0.000 1.051 335 I HN 0.322 nan 8.210 nan 0.000 0.409 336 R N 0.670 120.999 120.500 -0.284 0.000 2.148 336 R HA -0.043 4.349 4.340 0.087 0.000 0.227 336 R C 2.081 178.268 176.300 -0.188 0.000 1.103 336 R CA 1.242 57.201 56.100 -0.235 0.000 0.983 336 R CB -0.259 29.865 30.300 -0.292 0.000 0.874 336 R HN 0.334 nan 8.270 nan 0.000 0.451 337 A N 0.123 122.792 122.820 -0.251 0.000 2.208 337 A HA 0.195 4.567 4.320 0.087 0.000 0.209 337 A C 1.454 178.937 177.584 -0.169 0.000 1.161 337 A CA 0.694 52.607 52.037 -0.208 0.000 0.782 337 A CB -0.101 18.703 19.000 -0.327 0.000 0.816 337 A HN 0.416 nan 8.150 nan 0.000 0.477 338 G N -0.354 108.340 108.800 -0.177 0.000 2.160 338 G HA2 -0.223 3.789 3.960 0.087 0.000 0.251 338 G HA3 -0.223 3.789 3.960 0.087 0.000 0.251 338 G C -0.175 174.642 174.900 -0.138 0.000 1.008 338 G CA 0.315 45.333 45.100 -0.136 0.000 0.724 338 G HN 0.495 nan 8.290 nan 0.000 0.514 339 E N -0.490 119.597 120.200 -0.188 0.000 2.360 339 E HA 0.309 4.711 4.350 0.087 0.000 0.269 339 E C 1.839 178.348 176.600 -0.153 0.000 1.022 339 E CA -0.493 55.804 56.400 -0.172 0.000 0.887 339 E CB 0.662 30.225 29.700 -0.229 0.000 0.990 339 E HN 0.314 nan 8.360 nan 0.000 0.426 340 I N 2.195 122.697 120.570 -0.112 0.000 2.264 340 I HA -0.310 3.912 4.170 0.087 0.000 0.248 340 I C 2.218 178.265 176.117 -0.117 0.000 1.111 340 I CA 0.723 61.965 61.300 -0.097 0.000 1.382 340 I CB -0.190 37.769 38.000 -0.068 0.000 1.060 340 I HN 0.411 nan 8.210 nan 0.000 0.418 341 L N 1.180 122.321 121.223 -0.137 0.000 2.127 341 L HA -0.118 4.274 4.340 0.087 0.000 0.211 341 L C 2.301 179.037 176.870 -0.224 0.000 1.089 341 L CA 2.036 56.772 54.840 -0.173 0.000 0.757 341 L CB -1.133 40.821 42.059 -0.174 0.000 0.899 341 L HN 0.198 nan 8.230 nan 0.000 0.434 342 G N -1.192 107.462 108.800 -0.242 0.000 2.421 342 G HA2 -0.260 3.752 3.960 0.087 0.000 0.216 342 G HA3 -0.260 3.752 3.960 0.087 0.000 0.216 342 G C 1.601 176.401 174.900 -0.168 0.000 1.171 342 G CA 0.777 45.728 45.100 -0.247 0.000 0.775 342 G HN 0.604 nan 8.290 nan 0.000 0.543 343 A N 0.500 123.239 122.820 -0.134 0.000 1.898 343 A HA 0.076 4.448 4.320 0.087 0.000 0.216 343 A C 2.474 180.016 177.584 -0.071 0.000 1.181 343 A CA 1.760 53.743 52.037 -0.091 0.000 0.620 343 A CB -0.350 18.604 19.000 -0.077 0.000 0.819 343 A HN 0.380 nan 8.150 nan 0.000 0.442 344 M N -1.133 118.417 119.600 -0.083 0.000 2.080 344 M HA -0.159 4.373 4.480 0.087 0.000 0.260 344 M C 2.015 178.285 176.300 -0.050 0.000 1.068 344 M CA 1.351 56.614 55.300 -0.061 0.000 1.109 344 M CB -0.467 32.086 32.600 -0.078 0.000 1.342 344 M HN 0.329 nan 8.290 nan 0.000 0.405 345 L N -0.323 120.837 121.223 -0.104 0.000 2.017 345 L HA -0.158 4.234 4.340 0.087 0.000 0.208 345 L C 2.474 179.354 176.870 0.017 0.000 1.073 345 L CA 1.767 56.559 54.840 -0.079 0.000 0.745 345 L CB -0.846 41.091 42.059 -0.203 0.000 0.894 345 L HN 0.340 nan 8.230 nan 0.000 0.432 346 M N -1.360 118.230 119.600 -0.017 0.000 2.117 346 M HA -0.157 4.375 4.480 0.087 0.000 0.262 346 M C 2.217 178.567 176.300 0.083 0.000 1.065 346 M CA 1.706 57.020 55.300 0.025 0.000 1.114 346 M CB -1.405 31.174 32.600 -0.036 0.000 1.361 346 M HN 0.243 nan 8.290 nan 0.000 0.408 347 T N -0.035 114.546 114.554 0.045 0.000 2.708 347 T HA -0.178 4.224 4.350 0.087 0.000 0.266 347 T C 1.758 176.509 174.700 0.086 0.000 1.037 347 T CA 1.637 63.770 62.100 0.054 0.000 1.146 347 T CB -0.204 68.676 68.868 0.020 0.000 0.865 347 T HN 0.472 nan 8.240 nan 0.000 0.435 348 E N 0.121 120.379 120.200 0.097 0.000 2.051 348 E HA -0.259 4.143 4.350 0.087 0.000 0.192 348 E C 2.098 178.798 176.600 0.167 0.000 0.991 348 E CA 1.422 57.899 56.400 0.128 0.000 0.799 348 E CB -0.130 29.653 29.700 0.139 0.000 0.748 348 E HN 0.675 nan 8.360 nan 0.000 0.449 349 H N 0.630 119.775 119.070 0.125 0.000 2.293 349 H HA -0.084 4.521 4.556 0.082 0.000 0.300 349 H C 1.894 177.338 175.328 0.194 0.000 1.082 349 H CA 2.345 58.483 56.048 0.150 0.000 1.308 349 H CB -0.179 29.649 29.762 0.110 0.000 1.375 349 H HN 0.134 nan 8.280 nan 0.000 0.495 350 N N 0.371 119.075 118.700 0.006 0.000 2.104 350 N HA -0.136 4.656 4.740 0.087 0.000 0.190 350 N C 2.154 177.761 175.510 0.163 0.000 1.024 350 N CA 1.584 54.700 53.050 0.110 0.000 0.853 350 N CB -0.258 38.390 38.487 0.269 0.000 1.008 350 N HN 0.472 nan 8.380 nan 0.000 0.424 351 I N 0.746 121.376 120.570 0.100 0.000 2.315 351 I HA -0.194 4.028 4.170 0.087 0.000 0.248 351 I C 2.186 178.372 176.117 0.114 0.000 1.117 351 I CA 0.762 62.120 61.300 0.097 0.000 1.404 351 I CB -0.221 37.835 38.000 0.093 0.000 1.071 351 I HN 0.066 nan 8.210 nan 0.000 0.419 352 A N 0.623 123.497 122.820 0.090 0.000 1.898 352 A HA -0.251 4.121 4.320 0.087 0.000 0.216 352 A C 2.215 179.802 177.584 0.005 0.000 1.181 352 A CA 1.268 53.356 52.037 0.086 0.000 0.620 352 A CB -0.920 18.155 19.000 0.125 0.000 0.819 352 A HN 0.446 nan 8.150 nan 0.000 0.442 353 F N -0.753 119.060 119.950 -0.228 0.000 2.095 353 F HA -0.208 4.368 4.527 0.082 0.000 0.298 353 F C 2.103 177.710 175.800 -0.321 0.000 1.104 353 F CA 1.865 59.659 58.000 -0.343 0.000 1.232 353 F CB -0.375 38.315 39.000 -0.516 0.000 0.987 353 F HN 0.297 nan 8.300 nan 0.000 0.475 354 Y N 0.620 120.746 120.300 -0.290 0.000 2.181 354 Y HA -0.250 4.351 4.550 0.085 0.000 0.288 354 Y C 2.615 178.298 175.900 -0.362 0.000 1.146 354 Y CA 1.765 59.555 58.100 -0.517 0.000 1.164 354 Y CB -0.698 37.255 38.460 -0.845 0.000 0.982 354 Y HN 0.110 nan 8.280 nan 0.000 0.515 355 Q N 0.052 119.844 119.800 -0.013 0.000 2.119 355 Q HA -0.206 4.186 4.340 0.087 0.000 0.201 355 Q C 2.101 178.083 176.000 -0.030 0.000 0.972 355 Q CA 1.415 57.242 55.803 0.040 0.000 0.847 355 Q CB -0.444 28.364 28.738 0.117 0.000 0.903 355 Q HN 0.625 nan 8.270 nan 0.000 0.433 356 Q N 0.049 119.788 119.800 -0.103 0.000 2.167 356 Q HA -0.114 4.278 4.340 0.087 0.000 0.202 356 Q C 2.066 178.007 176.000 -0.099 0.000 0.970 356 Q CA 0.714 56.460 55.803 -0.095 0.000 0.855 356 Q CB -0.084 28.569 28.738 -0.142 0.000 0.911 356 Q HN 0.190 nan 8.270 nan 0.000 0.438 357 L N -0.010 121.070 121.223 -0.238 0.000 2.027 357 L HA -0.166 4.226 4.340 0.087 0.000 0.206 357 L C 1.931 178.689 176.870 -0.187 0.000 1.074 357 L CA 1.682 56.405 54.840 -0.195 0.000 0.745 357 L CB -0.288 41.450 42.059 -0.534 0.000 0.898 357 L HN 0.197 nan 8.230 nan 0.000 0.433 358 M N -0.940 118.565 119.600 -0.159 0.000 2.175 358 M HA -0.154 4.378 4.480 0.087 0.000 0.264 358 M C 2.315 178.550 176.300 -0.108 0.000 1.063 358 M CA 1.484 56.730 55.300 -0.090 0.000 1.119 358 M CB -1.475 31.141 32.600 0.026 0.000 1.377 358 M HN 0.390 nan 8.290 nan 0.000 0.415 359 Q N 1.030 120.774 119.800 -0.092 0.000 2.084 359 Q HA -0.101 4.291 4.340 0.087 0.000 0.202 359 Q C 1.869 177.757 176.000 -0.187 0.000 0.978 359 Q CA 1.812 57.560 55.803 -0.092 0.000 0.844 359 Q CB -0.120 28.600 28.738 -0.030 0.000 0.898 359 Q HN 0.470 nan 8.270 nan 0.000 0.426 360 K N -0.389 119.847 120.400 -0.274 0.000 2.148 360 K HA -0.057 4.315 4.320 0.087 0.000 0.204 360 K C 2.048 178.190 176.600 -0.763 0.000 1.050 360 K CA 1.292 57.269 56.287 -0.518 0.000 0.942 360 K CB -0.112 32.032 32.500 -0.593 0.000 0.724 360 K HN 0.271 nan 8.250 nan 0.000 0.446 361 I N 0.695 120.920 120.570 -0.576 0.000 2.202 361 I HA -0.255 3.967 4.170 0.087 0.000 0.242 361 I C 2.370 178.274 176.117 -0.355 0.000 1.091 361 I CA 1.179 62.216 61.300 -0.438 0.000 1.368 361 I CB -0.178 37.678 38.000 -0.239 0.000 1.058 361 I HN 0.130 nan 8.210 nan 0.000 0.410 362 R N 0.609 120.957 120.500 -0.254 0.000 2.081 362 R HA -0.168 4.224 4.340 0.087 0.000 0.235 362 R C 1.923 178.124 176.300 -0.164 0.000 1.131 362 R CA 1.588 57.579 56.100 -0.183 0.000 0.960 362 R CB -0.383 29.850 30.300 -0.111 0.000 0.856 362 R HN 0.371 nan 8.270 nan 0.000 0.436 363 D N 0.217 120.514 120.400 -0.173 0.000 2.117 363 D HA -0.123 4.569 4.640 0.087 0.000 0.197 363 D C 2.078 178.309 176.300 -0.116 0.000 0.987 363 D CA 1.871 55.791 54.000 -0.133 0.000 0.829 363 D CB -0.224 40.495 40.800 -0.135 0.000 0.961 363 D HN 0.212 nan 8.370 nan 0.000 0.460 364 S N 0.337 115.943 115.700 -0.157 0.000 2.382 364 S HA -0.103 4.419 4.470 0.087 0.000 0.228 364 S C 2.278 176.900 174.600 0.038 0.000 1.027 364 S CA 0.553 58.733 58.200 -0.034 0.000 0.991 364 S CB -0.581 62.626 63.200 0.012 0.000 0.823 364 S HN 0.243 nan 8.310 nan 0.000 0.469 365 I N 1.869 122.406 120.570 -0.055 0.000 2.202 365 I HA -0.124 4.098 4.170 0.087 0.000 0.242 365 I C 2.709 178.802 176.117 -0.040 0.000 1.091 365 I CA 1.231 62.492 61.300 -0.065 0.000 1.368 365 I CB -0.603 37.259 38.000 -0.230 0.000 1.058 365 I HN 0.291 nan 8.210 nan 0.000 0.410 366 S N 0.357 116.018 115.700 -0.064 0.000 2.400 366 S HA -0.202 4.320 4.470 0.087 0.000 0.232 366 S C 1.607 176.192 174.600 -0.026 0.000 1.025 366 S CA 1.358 59.529 58.200 -0.048 0.000 0.993 366 S CB -0.336 62.830 63.200 -0.056 0.000 0.808 366 S HN 0.495 nan 8.310 nan 0.000 0.478 367 E N 0.107 120.297 120.200 -0.016 0.000 2.479 367 E HA 0.252 4.654 4.350 0.087 0.000 0.193 367 E C 0.988 177.600 176.600 0.020 0.000 1.049 367 E CA 0.120 56.519 56.400 -0.001 0.000 0.870 367 E CB 0.109 29.806 29.700 -0.005 0.000 0.944 367 E HN 0.494 nan 8.360 nan 0.000 0.492 368 G N 2.964 111.785 108.800 0.035 0.000 2.249 368 G HA2 -0.343 3.669 3.960 0.087 0.000 0.273 368 G HA3 -0.343 3.669 3.960 0.087 0.000 0.273 368 G C 0.499 175.444 174.900 0.074 0.000 1.036 368 G CA 0.769 45.901 45.100 0.054 0.000 0.824 368 G HN 0.439 nan 8.290 nan 0.000 0.504 369 R N -1.776 118.785 120.500 0.102 0.000 2.615 369 R HA 0.450 4.842 4.340 0.087 0.000 0.448 369 R C 1.212 177.624 176.300 0.187 0.000 1.009 369 R CA -0.257 55.909 56.100 0.111 0.000 1.111 369 R CB -0.230 30.117 30.300 0.080 0.000 1.461 369 R HN 0.212 nan 8.270 nan 0.000 0.587 370 F N 1.715 121.701 119.950 0.060 0.000 2.146 370 F HA -0.052 4.526 4.527 0.086 0.000 0.298 370 F C 2.272 178.161 175.800 0.149 0.000 1.096 370 F CA 1.647 59.709 58.000 0.103 0.000 1.275 370 F CB -0.122 38.910 39.000 0.053 0.000 1.008 370 F HN 0.190 nan 8.300 nan 0.000 0.480 371 S N -0.366 115.270 115.700 -0.106 0.000 2.370 371 S HA -0.286 4.235 4.470 0.087 0.000 0.226 371 S C 2.118 176.634 174.600 -0.139 0.000 1.033 371 S CA 1.660 59.741 58.200 -0.199 0.000 1.011 371 S CB -0.528 62.636 63.200 -0.059 0.000 0.852 371 S HN 0.568 nan 8.310 nan 0.000 0.457 372 Q N 0.237 120.017 119.800 -0.034 0.000 2.079 372 Q HA -0.045 4.347 4.340 0.087 0.000 0.200 372 Q C 1.758 177.753 176.000 -0.009 0.000 0.974 372 Q CA 1.943 57.740 55.803 -0.009 0.000 0.840 372 Q CB -0.860 27.897 28.738 0.031 0.000 0.898 372 Q HN 0.664 nan 8.270 nan 0.000 0.430 373 F N 0.368 120.267 119.950 -0.085 0.000 2.095 373 F HA -0.141 4.438 4.527 0.086 0.000 0.298 373 F C 1.907 177.668 175.800 -0.065 0.000 1.104 373 F CA 1.782 59.748 58.000 -0.057 0.000 1.232 373 F CB -0.777 38.223 39.000 -0.001 0.000 0.987 373 F HN 0.129 nan 8.300 nan 0.000 0.475 374 A N -0.033 122.592 122.820 -0.326 0.000 1.908 374 A HA -0.292 4.080 4.320 0.087 0.000 0.218 374 A C 2.282 179.765 177.584 -0.167 0.000 1.181 374 A CA 1.942 53.777 52.037 -0.335 0.000 0.627 374 A CB -1.119 17.610 19.000 -0.451 0.000 0.818 374 A HN 0.657 nan 8.150 nan 0.000 0.445 375 Q N -0.657 119.054 119.800 -0.149 0.000 2.046 375 Q HA -0.211 4.181 4.340 0.087 0.000 0.200 375 Q C 1.298 177.249 176.000 -0.083 0.000 0.975 375 Q CA 1.746 57.502 55.803 -0.078 0.000 0.836 375 Q CB -0.136 28.565 28.738 -0.061 0.000 0.896 375 Q HN 0.604 nan 8.270 nan 0.000 0.428 376 D N -0.018 120.304 120.400 -0.129 0.000 2.117 376 D HA -0.150 4.541 4.640 0.087 0.000 0.198 376 D C 1.550 177.754 176.300 -0.161 0.000 0.982 376 D CA 0.859 54.783 54.000 -0.127 0.000 0.828 376 D CB -0.421 40.307 40.800 -0.120 0.000 0.967 376 D HN 0.286 nan 8.370 nan 0.000 0.464 377 F N 2.061 121.747 119.950 -0.440 0.000 2.095 377 F HA -0.162 4.417 4.527 0.086 0.000 0.298 377 F C 2.237 177.963 175.800 -0.123 0.000 1.104 377 F CA 1.531 59.300 58.000 -0.385 0.000 1.232 377 F CB -0.064 38.514 39.000 -0.704 0.000 0.987 377 F HN -0.210 nan 8.300 nan 0.000 0.475 378 R N 0.295 120.645 120.500 -0.250 0.000 2.075 378 R HA -0.075 4.317 4.340 0.087 0.000 0.232 378 R C 2.521 178.817 176.300 -0.006 0.000 1.126 378 R CA 1.131 57.171 56.100 -0.099 0.000 0.963 378 R CB -0.895 29.528 30.300 0.204 0.000 0.858 378 R HN 0.426 nan 8.270 nan 0.000 0.435 379 A N 1.155 123.957 122.820 -0.030 0.000 1.908 379 A HA -0.181 4.191 4.320 0.087 0.000 0.218 379 A C 2.152 179.719 177.584 -0.027 0.000 1.181 379 A CA 1.228 53.264 52.037 -0.002 0.000 0.627 379 A CB -0.386 18.604 19.000 -0.017 0.000 0.818 379 A HN 0.141 nan 8.150 nan 0.000 0.445 380 R N -2.432 118.017 120.500 -0.085 0.000 2.075 380 R HA -0.062 4.330 4.340 0.087 0.000 0.226 380 R C 2.049 178.277 176.300 -0.120 0.000 1.114 380 R CA 1.403 57.463 56.100 -0.066 0.000 0.972 380 R CB -0.446 29.840 30.300 -0.023 0.000 0.869 380 R HN 0.634 nan 8.270 nan 0.000 0.437 381 Y N -0.101 119.907 120.300 -0.487 0.000 2.274 381 Y HA -0.113 4.488 4.550 0.085 0.000 0.290 381 Y C 0.117 175.587 175.900 -0.715 0.000 1.145 381 Y CA 1.185 58.845 58.100 -0.733 0.000 1.203 381 Y CB 0.149 37.755 38.460 -1.424 0.000 0.984 381 Y HN -0.132 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.918 119.950 -0.054 0.000 2.286 382 F HA 0.000 4.580 4.527 0.088 0.000 0.279 382 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 382 F CB 0.000 39.000 39.000 0.000 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574