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 2z7k_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQXMS DATA SEQUENCE LXXXTKQSEE GVTFKXXXXX 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 0.000 176.309 176.300 0.016 0.000 0.893 11 R CA 0.000 56.100 56.100 0.000 0.000 0.921 11 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 12 P HA 0.125 nan 4.420 nan 0.000 0.274 12 P C -0.130 177.219 177.300 0.081 0.000 1.246 12 P CA -0.426 62.705 63.100 0.051 0.000 0.795 12 P CB 0.911 32.642 31.700 0.052 0.000 1.006 13 R N 0.294 120.864 120.500 0.117 0.000 2.096 13 R HA -0.107 4.282 4.340 0.083 0.000 0.240 13 R C -0.206 176.261 176.300 0.278 0.000 1.139 13 R CA 1.337 57.540 56.100 0.172 0.000 0.952 13 R CB -0.153 30.254 30.300 0.178 0.000 0.854 13 R HN 0.547 nan 8.270 nan 0.000 0.436 14 F N -0.109 119.896 119.950 0.092 0.000 2.639 14 F HA 0.240 4.816 4.527 0.082 0.000 0.326 14 F C -1.678 174.188 175.800 0.110 0.000 1.150 14 F CA -0.562 57.505 58.000 0.112 0.000 1.057 14 F CB 1.825 40.907 39.000 0.137 0.000 1.300 14 F HN 0.040 nan 8.300 nan 0.000 0.486 15 S N 5.628 121.101 115.700 -0.378 0.000 2.720 15 S HA 0.591 5.111 4.470 0.083 0.000 0.278 15 S C -1.685 172.733 174.600 -0.304 0.000 1.172 15 S CA -0.582 57.492 58.200 -0.211 0.000 1.019 15 S CB 1.195 64.352 63.200 -0.073 0.000 1.049 15 S HN 0.660 nan 8.310 nan 0.000 0.483 16 F N 4.265 123.992 119.950 -0.371 0.000 2.404 16 F HA 0.725 5.301 4.527 0.082 0.000 0.354 16 F C -0.029 175.704 175.800 -0.112 0.000 1.122 16 F CA -0.592 57.263 58.000 -0.243 0.000 1.080 16 F CB 1.588 40.512 39.000 -0.126 0.000 1.131 16 F HN 0.803 nan 8.300 nan 0.000 0.471 17 S N 6.604 122.013 115.700 -0.486 0.000 2.521 17 S HA 0.703 5.222 4.470 0.083 0.000 0.295 17 S C -0.839 173.355 174.600 -0.678 0.000 1.098 17 S CA -0.814 57.088 58.200 -0.497 0.000 0.999 17 S CB 1.294 64.352 63.200 -0.237 0.000 1.034 17 S HN 0.554 nan 8.310 nan 0.000 0.483 18 I N 3.148 123.367 120.570 -0.585 0.000 2.297 18 I HA 0.398 4.618 4.170 0.083 0.000 0.291 18 I C 1.096 177.073 176.117 -0.234 0.000 1.033 18 I CA -0.664 60.375 61.300 -0.435 0.000 1.253 18 I CB 1.428 39.206 38.000 -0.370 0.000 1.396 18 I HN 0.962 nan 8.210 nan 0.000 0.476 19 A N 5.352 128.066 122.820 -0.176 0.000 2.095 19 A HA 0.664 5.034 4.320 0.083 0.000 0.212 19 A C 0.912 178.444 177.584 -0.087 0.000 1.162 19 A CA 0.707 52.675 52.037 -0.116 0.000 0.753 19 A CB 0.205 19.147 19.000 -0.096 0.000 0.840 19 A HN 0.738 nan 8.150 nan 0.000 0.468 20 A N -1.005 121.765 122.820 -0.083 0.000 2.605 20 A HA 0.733 5.103 4.320 0.083 0.000 0.294 20 A C -0.800 176.754 177.584 -0.050 0.000 1.062 20 A CA -0.718 51.284 52.037 -0.057 0.000 0.682 20 A CB 1.021 19.991 19.000 -0.049 0.000 1.278 20 A HN 0.249 nan 8.150 nan 0.000 0.410 21 R N 0.121 120.606 120.500 -0.026 0.000 2.771 21 R HA 0.704 5.093 4.340 0.083 0.000 0.274 21 R C -1.349 174.965 176.300 0.023 0.000 0.987 21 R CA -0.634 55.463 56.100 -0.006 0.000 0.908 21 R CB 2.562 32.862 30.300 -0.000 0.000 1.213 21 R HN 0.789 nan 8.270 nan 0.000 0.468 22 E N 1.097 121.329 120.200 0.052 0.000 2.378 22 E HA 0.316 4.716 4.350 0.083 0.000 0.282 22 E C -0.065 176.604 176.600 0.116 0.000 0.910 22 E CA 0.128 56.585 56.400 0.094 0.000 0.816 22 E CB 1.173 30.962 29.700 0.148 0.000 1.359 22 E HN 0.796 nan 8.360 nan 0.000 0.397 23 G N 4.537 113.386 108.800 0.083 0.000 2.583 23 G HA2 -0.392 3.618 3.960 0.083 0.000 0.292 23 G HA3 -0.392 3.618 3.960 0.083 0.000 0.292 23 G C 0.601 175.546 174.900 0.076 0.000 1.203 23 G CA 0.485 45.633 45.100 0.078 0.000 0.987 23 G HN 0.573 nan 8.290 nan 0.000 0.554 24 K N 1.395 121.847 120.400 0.087 0.000 2.426 24 K HA 0.489 4.858 4.320 0.083 0.000 0.193 24 K C 1.351 178.009 176.600 0.096 0.000 1.028 24 K CA 0.548 56.886 56.287 0.085 0.000 1.047 24 K CB 0.216 32.761 32.500 0.074 0.000 0.821 24 K HN 0.767 nan 8.250 nan 0.000 0.513 25 A N 1.826 124.710 122.820 0.107 0.000 2.371 25 A HA 0.422 4.792 4.320 0.083 0.000 0.257 25 A C -0.363 177.222 177.584 0.002 0.000 1.089 25 A CA -0.246 51.819 52.037 0.047 0.000 0.794 25 A CB 0.357 19.358 19.000 0.002 0.000 1.029 25 A HN 0.154 nan 8.150 nan 0.000 0.488 26 R N -0.105 120.379 120.500 -0.027 0.000 2.725 26 R HA 0.735 5.124 4.340 0.083 0.000 0.277 26 R C -0.663 175.606 176.300 -0.051 0.000 0.987 26 R CA -0.410 55.675 56.100 -0.025 0.000 0.901 26 R CB 2.090 32.405 30.300 0.025 0.000 1.207 26 R HN 0.675 nan 8.270 nan 0.000 0.463 27 T N -0.114 114.401 114.554 -0.064 0.000 2.893 27 T HA 0.843 5.243 4.350 0.083 0.000 0.293 27 T C -0.561 174.099 174.700 -0.066 0.000 1.027 27 T CA 0.034 62.099 62.100 -0.058 0.000 0.988 27 T CB 1.478 70.290 68.868 -0.093 0.000 1.043 27 T HN 0.762 nan 8.240 nan 0.000 0.461 28 G N 1.684 110.465 108.800 -0.030 0.000 2.450 28 G HA2 0.585 4.595 3.960 0.083 0.000 0.273 28 G HA3 0.585 4.595 3.960 0.083 0.000 0.273 28 G C -0.946 173.959 174.900 0.007 0.000 1.221 28 G CA 0.046 45.099 45.100 -0.077 0.000 0.900 28 G HN 1.152 nan 8.290 nan 0.000 0.483 29 T N -1.566 112.985 114.554 -0.004 0.000 2.933 29 T HA 0.699 5.098 4.350 0.083 0.000 0.305 29 T C -0.915 173.858 174.700 0.122 0.000 1.092 29 T CA -0.528 61.599 62.100 0.045 0.000 1.008 29 T CB 1.808 70.666 68.868 -0.016 0.000 1.102 29 T HN 0.622 nan 8.240 nan 0.000 0.469 30 I N 2.029 122.655 120.570 0.093 0.000 2.339 30 I HA 0.353 4.573 4.170 0.083 0.000 0.290 30 I C 0.157 176.219 176.117 -0.091 0.000 0.994 30 I CA -0.694 60.583 61.300 -0.038 0.000 1.191 30 I CB 1.389 39.343 38.000 -0.077 0.000 1.343 30 I HN 0.654 nan 8.210 nan 0.000 0.458 31 E N 7.559 127.674 120.200 -0.143 0.000 2.174 31 E HA 0.589 4.989 4.350 0.083 0.000 0.282 31 E C -0.733 175.821 176.600 -0.077 0.000 0.992 31 E CA -0.387 55.961 56.400 -0.086 0.000 0.803 31 E CB 1.668 31.329 29.700 -0.066 0.000 1.090 31 E HN 0.482 nan 8.360 nan 0.000 0.396 32 M N 1.533 121.128 119.600 -0.008 0.000 2.719 32 M HA 0.316 4.845 4.480 0.083 0.000 0.291 32 M C 0.734 177.053 176.300 0.033 0.000 1.264 32 M CA -0.860 54.470 55.300 0.050 0.000 0.811 32 M CB 1.688 34.346 32.600 0.098 0.000 1.756 32 M HN 0.253 nan 8.290 nan 0.000 0.464 33 K N 0.244 120.670 120.400 0.043 0.000 2.097 33 K HA -0.056 4.313 4.320 0.083 0.000 0.206 33 K C 1.479 178.067 176.600 -0.019 0.000 1.049 33 K CA 1.474 57.768 56.287 0.011 0.000 0.933 33 K CB 0.043 32.550 32.500 0.012 0.000 0.717 33 K HN 0.428 nan 8.250 nan 0.000 0.442 34 R N -0.091 120.396 120.500 -0.022 0.000 2.310 34 R HA 0.096 4.485 4.340 0.083 0.000 0.202 34 R C 0.355 176.625 176.300 -0.049 0.000 0.933 34 R CA 0.219 56.283 56.100 -0.060 0.000 1.054 34 R CB 0.798 31.044 30.300 -0.090 0.000 0.985 34 R HN 0.228 nan 8.270 nan 0.000 0.489 35 G N -0.612 108.176 108.800 -0.021 0.000 2.356 35 G HA2 0.030 4.039 3.960 0.083 0.000 0.300 35 G HA3 0.030 4.039 3.960 0.083 0.000 0.300 35 G C -1.562 173.336 174.900 -0.004 0.000 1.331 35 G CA -1.039 44.047 45.100 -0.023 0.000 0.905 35 G HN -0.092 nan 8.290 nan 0.000 0.587 36 V N 0.412 120.322 119.914 -0.006 0.000 2.481 36 V HA 0.618 4.788 4.120 0.083 0.000 0.286 36 V C 0.265 176.371 176.094 0.020 0.000 1.042 36 V CA -0.477 61.822 62.300 -0.001 0.000 0.928 36 V CB 1.365 33.182 31.823 -0.010 0.000 0.986 36 V HN 0.596 nan 8.190 nan 0.000 0.462 37 I N 4.896 125.482 120.570 0.026 0.000 2.355 37 I HA 0.461 4.680 4.170 0.083 0.000 0.288 37 I C 0.342 176.487 176.117 0.047 0.000 0.999 37 I CA -0.421 60.905 61.300 0.044 0.000 1.163 37 I CB 1.173 39.197 38.000 0.041 0.000 1.316 37 I HN 0.492 nan 8.210 nan 0.000 0.454 38 R N 3.911 124.440 120.500 0.047 0.000 2.340 38 R HA 0.399 4.788 4.340 0.083 0.000 0.300 38 R C -0.008 176.329 176.300 0.061 0.000 1.069 38 R CA -0.258 55.867 56.100 0.043 0.000 0.984 38 R CB 0.928 31.244 30.300 0.027 0.000 1.003 38 R HN 0.665 nan 8.270 nan 0.000 0.459 39 T N 0.676 115.275 114.554 0.074 0.000 2.856 39 T HA 0.474 4.873 4.350 0.083 0.000 0.283 39 T C -2.619 172.112 174.700 0.052 0.000 1.008 39 T CA -2.832 59.324 62.100 0.093 0.000 0.997 39 T CB 2.162 71.125 68.868 0.158 0.000 0.992 39 T HN 0.194 nan 8.240 nan 0.000 0.454 40 P HA 0.434 nan 4.420 nan 0.000 0.268 40 P C -1.040 176.355 177.300 0.158 0.000 1.205 40 P CA -0.249 62.928 63.100 0.128 0.000 0.771 40 P CB 0.444 32.245 31.700 0.169 0.000 0.858 41 A N 3.384 126.328 122.820 0.207 0.000 2.342 41 A HA 0.655 5.025 4.320 0.083 0.000 0.323 41 A C -1.375 176.401 177.584 0.320 0.000 1.125 41 A CA -0.506 51.644 52.037 0.188 0.000 0.785 41 A CB 0.432 19.482 19.000 0.082 0.000 1.221 41 A HN 0.477 nan 8.150 nan 0.000 0.463 42 F N 2.667 122.708 119.950 0.152 0.000 2.427 42 F HA 0.648 5.222 4.527 0.078 0.000 0.346 42 F C -0.172 175.671 175.800 0.072 0.000 1.120 42 F CA -0.856 57.242 58.000 0.163 0.000 1.033 42 F CB 1.428 40.523 39.000 0.159 0.000 1.126 42 F HN 0.489 nan 8.300 nan 0.000 0.462 43 M N 8.617 127.734 119.600 -0.805 0.000 2.055 43 M HA 0.329 4.859 4.480 0.083 0.000 0.347 43 M C -2.433 173.358 176.300 -0.849 0.000 1.123 43 M CA -1.832 53.091 55.300 -0.628 0.000 1.035 43 M CB 0.956 33.279 32.600 -0.461 0.000 1.484 43 M HN 0.321 nan 8.290 nan 0.000 0.428 44 P HA 0.046 nan 4.420 nan 0.000 0.267 44 P C -0.651 176.466 177.300 -0.306 0.000 1.200 44 P CA -0.213 62.728 63.100 -0.266 0.000 0.772 44 P CB 0.540 32.150 31.700 -0.149 0.000 0.855 45 V N 2.923 122.705 119.914 -0.219 0.000 2.432 45 V HA 0.495 4.665 4.120 0.083 0.000 0.275 45 V C 1.234 177.211 176.094 -0.195 0.000 1.043 45 V CA 0.268 62.444 62.300 -0.205 0.000 0.925 45 V CB 1.052 32.782 31.823 -0.154 0.000 0.985 45 V HN 0.792 nan 8.190 nan 0.000 0.466 46 G N 2.114 110.786 108.800 -0.213 0.000 4.959 46 G HA2 0.182 4.192 3.960 0.083 0.000 0.297 46 G HA3 0.182 4.192 3.960 0.083 0.000 0.297 46 G C 0.824 175.626 174.900 -0.165 0.000 1.351 46 G CA 0.096 45.079 45.100 -0.194 0.000 1.016 46 G HN 0.657 nan 8.290 nan 0.000 0.592 47 T N 1.165 115.607 114.554 -0.186 0.000 2.653 47 T HA -0.210 4.189 4.350 0.083 0.000 0.268 47 T C 2.193 176.798 174.700 -0.157 0.000 1.035 47 T CA 1.975 63.929 62.100 -0.243 0.000 1.154 47 T CB 0.060 68.687 68.868 -0.402 0.000 0.862 47 T HN 0.493 nan 8.240 nan 0.000 0.441 48 A N -0.091 122.667 122.820 -0.102 0.000 2.797 48 A HA 0.714 5.084 4.320 0.083 0.000 0.287 48 A C 1.229 178.817 177.584 0.006 0.000 1.369 48 A CA 0.591 52.614 52.037 -0.023 0.000 0.968 48 A CB -0.898 18.096 19.000 -0.009 0.000 1.069 48 A HN 0.940 nan 8.150 nan 0.000 0.571 49 A N -1.273 121.543 122.820 -0.006 0.000 2.905 49 A HA -0.097 4.272 4.320 0.083 0.000 0.260 49 A C 0.625 178.184 177.584 -0.042 0.000 1.398 49 A CA 1.386 53.437 52.037 0.023 0.000 0.840 49 A CB -2.306 16.812 19.000 0.197 0.000 1.059 49 A HN 2.004 nan 8.150 nan 0.000 0.647 50 T N -1.474 113.035 114.554 -0.076 0.000 3.097 50 T HA 0.492 4.892 4.350 0.083 0.000 0.332 50 T C -0.605 174.027 174.700 -0.113 0.000 1.269 50 T CA 0.272 62.318 62.100 -0.091 0.000 1.076 50 T CB 1.379 70.203 68.868 -0.074 0.000 1.209 50 T HN 1.194 nan 8.240 nan 0.000 0.474 51 V N 6.102 125.939 119.914 -0.128 0.000 2.439 51 V HA 0.295 4.465 4.120 0.083 0.000 0.271 51 V C 0.855 176.899 176.094 -0.083 0.000 1.040 51 V CA -0.373 61.851 62.300 -0.126 0.000 1.002 51 V CB 0.395 32.125 31.823 -0.155 0.000 1.000 51 V HN 0.784 nan 8.190 nan 0.000 0.477 52 K N 4.343 124.699 120.400 -0.075 0.000 2.472 52 K HA 0.295 4.665 4.320 0.083 0.000 0.280 52 K C 1.076 177.648 176.600 -0.046 0.000 1.028 52 K CA 0.788 57.041 56.287 -0.058 0.000 1.045 52 K CB 0.307 32.774 32.500 -0.054 0.000 0.902 52 K HN 1.064 nan 8.250 nan 0.000 0.478 53 A N 2.543 125.338 122.820 -0.042 0.000 3.021 53 A HA -0.181 4.189 4.320 0.083 0.000 0.257 53 A C -0.216 177.353 177.584 -0.024 0.000 1.277 53 A CA 0.699 52.714 52.037 -0.036 0.000 1.012 53 A CB -2.046 16.930 19.000 -0.041 0.000 1.147 53 A HN 0.574 nan 8.150 nan 0.000 0.861 54 L N -0.515 120.696 121.223 -0.020 0.000 2.385 54 L HA 0.440 4.830 4.340 0.083 0.000 0.273 54 L C 0.429 177.304 176.870 0.007 0.000 0.990 54 L CA -0.905 53.936 54.840 0.001 0.000 0.821 54 L CB 1.871 43.933 42.059 0.006 0.000 1.279 54 L HN 0.255 nan 8.230 nan 0.000 0.412 55 K N 2.856 123.272 120.400 0.027 0.000 2.319 55 K HA 0.098 4.467 4.320 0.083 0.000 0.265 55 K C -1.544 175.107 176.600 0.084 0.000 1.000 55 K CA -1.336 54.977 56.287 0.043 0.000 0.943 55 K CB 0.723 33.252 32.500 0.048 0.000 0.950 55 K HN 0.275 nan 8.250 nan 0.000 0.485 56 P HA -0.250 nan 4.420 nan 0.000 0.218 56 P C 0.860 178.329 177.300 0.282 0.000 1.148 56 P CA 1.409 64.669 63.100 0.268 0.000 0.822 56 P CB 0.039 31.947 31.700 0.345 0.000 0.784 57 E N -0.749 119.548 120.200 0.162 0.000 2.153 57 E HA -0.129 4.271 4.350 0.083 0.000 0.194 57 E C 1.253 177.932 176.600 0.132 0.000 0.988 57 E CA 1.447 57.921 56.400 0.122 0.000 0.811 57 E CB -1.375 28.369 29.700 0.073 0.000 0.746 57 E HN 0.142 nan 8.360 nan 0.000 0.466 58 T N 1.180 115.809 114.554 0.125 0.000 2.812 58 T HA -0.056 4.343 4.350 0.083 0.000 0.264 58 T C 2.105 176.887 174.700 0.136 0.000 1.042 58 T CA 1.160 63.330 62.100 0.117 0.000 1.140 58 T CB -0.167 68.757 68.868 0.093 0.000 0.870 58 T HN 0.037 nan 8.240 nan 0.000 0.445 59 V N 1.999 122.005 119.914 0.153 0.000 2.287 59 V HA -0.203 3.967 4.120 0.083 0.000 0.248 59 V C 2.655 178.906 176.094 0.262 0.000 1.053 59 V CA 1.840 64.235 62.300 0.158 0.000 1.027 59 V CB -0.602 31.266 31.823 0.075 0.000 0.646 59 V HN 0.275 nan 8.190 nan 0.000 0.447 60 R N 1.217 121.938 120.500 0.367 0.000 2.092 60 R HA -0.029 4.360 4.340 0.083 0.000 0.231 60 R C 2.098 178.499 176.300 0.168 0.000 1.119 60 R CA 1.819 58.094 56.100 0.292 0.000 0.970 60 R CB -0.994 29.392 30.300 0.143 0.000 0.864 60 R HN 0.428 nan 8.270 nan 0.000 0.440 61 A N -0.348 122.555 122.820 0.138 0.000 2.070 61 A HA -0.128 4.242 4.320 0.083 0.000 0.220 61 A C 2.028 179.681 177.584 0.115 0.000 1.159 61 A CA 1.840 53.941 52.037 0.108 0.000 0.656 61 A CB -1.073 17.988 19.000 0.101 0.000 0.800 61 A HN 0.633 nan 8.150 nan 0.000 0.453 62 T N -4.555 110.077 114.554 0.129 0.000 3.072 62 T HA 0.344 4.743 4.350 0.083 0.000 0.266 62 T C 1.399 176.172 174.700 0.121 0.000 1.127 62 T CA 1.317 63.492 62.100 0.124 0.000 1.107 62 T CB 0.001 68.941 68.868 0.120 0.000 0.910 62 T HN 1.610 nan 8.240 nan 0.000 0.513 63 G N 0.664 109.541 108.800 0.129 0.000 2.192 63 G HA2 0.092 4.101 3.960 0.083 0.000 0.193 63 G HA3 0.092 4.101 3.960 0.083 0.000 0.193 63 G C 0.249 175.238 174.900 0.149 0.000 0.999 63 G CA -0.195 44.975 45.100 0.118 0.000 0.659 63 G HN 1.070 nan 8.290 nan 0.000 0.503 64 A N 0.328 123.264 122.820 0.194 0.000 2.477 64 A HA 0.548 4.918 4.320 0.083 0.000 0.246 64 A C 0.964 178.732 177.584 0.307 0.000 1.078 64 A CA 0.922 53.093 52.037 0.223 0.000 0.770 64 A CB 0.326 19.437 19.000 0.185 0.000 1.011 64 A HN 0.152 nan 8.150 nan 0.000 0.494 65 D N 0.308 120.857 120.400 0.248 0.000 2.392 65 D HA 0.229 4.918 4.640 0.083 0.000 0.206 65 D C 0.071 176.586 176.300 0.358 0.000 1.046 65 D CA 0.785 54.930 54.000 0.243 0.000 0.865 65 D CB 0.512 41.389 40.800 0.128 0.000 0.969 65 D HN 0.549 nan 8.370 nan 0.000 0.509 66 I N 0.642 121.403 120.570 0.320 0.000 2.842 66 I HA 0.275 4.494 4.170 0.083 0.000 0.297 66 I C -1.764 174.295 176.117 -0.097 0.000 1.380 66 I CA -0.933 60.496 61.300 0.215 0.000 1.018 66 I CB 2.161 40.202 38.000 0.068 0.000 1.311 66 I HN -0.221 nan 8.210 nan 0.000 0.439 67 I N 4.183 124.568 120.570 -0.309 0.000 2.957 67 I HA 0.608 4.828 4.170 0.083 0.000 0.310 67 I C -1.815 174.094 176.117 -0.347 0.000 1.063 67 I CA -0.963 60.043 61.300 -0.490 0.000 1.033 67 I CB 2.104 39.586 38.000 -0.863 0.000 1.230 67 I HN 0.626 nan 8.210 nan 0.000 0.447 68 L N 2.730 123.760 121.223 -0.321 0.000 2.317 68 L HA 0.861 5.250 4.340 0.083 0.000 0.281 68 L C 0.048 176.796 176.870 -0.203 0.000 1.024 68 L CA -0.018 54.681 54.840 -0.236 0.000 0.810 68 L CB 1.345 43.280 42.059 -0.207 0.000 1.240 68 L HN 0.938 nan 8.230 nan 0.000 0.427 69 G N 2.559 111.270 108.800 -0.149 0.000 2.644 69 G HA2 0.477 4.486 3.960 0.083 0.000 0.307 69 G HA3 0.477 4.486 3.960 0.083 0.000 0.307 69 G C -1.589 173.285 174.900 -0.043 0.000 1.250 69 G CA -0.763 44.273 45.100 -0.107 0.000 0.996 69 G HN 0.656 nan 8.290 nan 0.000 0.489 70 N N -0.801 117.900 118.700 0.002 0.000 2.410 70 N HA 0.354 5.143 4.740 0.083 0.000 0.287 70 N C 0.839 176.427 175.510 0.131 0.000 1.044 70 N CA -0.545 52.567 53.050 0.103 0.000 0.881 70 N CB 2.218 40.810 38.487 0.175 0.000 1.405 70 N HN 0.330 nan 8.380 nan 0.000 0.490 71 T N 0.180 114.812 114.554 0.130 0.000 2.665 71 T HA -0.247 4.152 4.350 0.083 0.000 0.268 71 T C 1.438 176.186 174.700 0.081 0.000 1.035 71 T CA 1.528 63.688 62.100 0.099 0.000 1.151 71 T CB -0.416 68.531 68.868 0.132 0.000 0.862 71 T HN 0.576 nan 8.240 nan 0.000 0.438 72 Y N 1.549 121.860 120.300 0.018 0.000 2.114 72 Y HA -0.230 4.369 4.550 0.082 0.000 0.284 72 Y C 2.579 178.353 175.900 -0.211 0.000 1.143 72 Y CA 1.613 59.622 58.100 -0.152 0.000 1.135 72 Y CB -0.550 37.779 38.460 -0.219 0.000 0.980 72 Y HN 0.418 nan 8.280 nan 0.000 0.499 73 H N -0.294 118.719 119.070 -0.094 0.000 2.353 73 H HA -0.131 4.476 4.556 0.084 0.000 0.300 73 H C 2.310 177.510 175.328 -0.214 0.000 1.090 73 H CA 1.864 57.803 56.048 -0.182 0.000 1.327 73 H CB -0.292 29.462 29.762 -0.013 0.000 1.383 73 H HN 0.375 nan 8.280 nan 0.000 0.508 74 L N 1.053 122.272 121.223 -0.008 0.000 2.217 74 L HA -0.130 4.260 4.340 0.083 0.000 0.211 74 L C 2.873 179.663 176.870 -0.133 0.000 1.107 74 L CA 0.573 55.379 54.840 -0.056 0.000 0.783 74 L CB -0.332 41.707 42.059 -0.033 0.000 0.919 74 L HN 0.310 nan 8.230 nan 0.000 0.442 75 M N -1.121 118.369 119.600 -0.184 0.000 2.229 75 M HA -0.162 4.367 4.480 0.083 0.000 0.264 75 M C 1.907 178.021 176.300 -0.309 0.000 1.063 75 M CA 1.868 57.039 55.300 -0.215 0.000 1.114 75 M CB -0.411 32.063 32.600 -0.210 0.000 1.387 75 M HN 0.158 nan 8.290 nan 0.000 0.420 76 L N -0.210 120.754 121.223 -0.432 0.000 2.127 76 L HA 0.141 4.531 4.340 0.083 0.000 0.203 76 L C 1.351 178.080 176.870 -0.235 0.000 1.080 76 L CA 0.622 55.185 54.840 -0.463 0.000 0.768 76 L CB -0.041 41.664 42.059 -0.590 0.000 0.924 76 L HN 0.356 nan 8.230 nan 0.000 0.444 77 R N -0.022 120.378 120.500 -0.168 0.000 2.518 77 R HA 0.201 4.590 4.340 0.083 0.000 0.287 77 R C -2.349 173.927 176.300 -0.040 0.000 1.135 77 R CA -0.976 55.076 56.100 -0.080 0.000 0.967 77 R CB 1.799 32.069 30.300 -0.050 0.000 1.212 77 R HN -0.267 nan 8.270 nan 0.000 0.422 78 P HA 0.199 nan 4.420 nan 0.000 0.255 78 P C -0.166 177.075 177.300 -0.098 0.000 1.248 78 P CA 0.483 63.551 63.100 -0.053 0.000 0.807 78 P CB 0.748 32.422 31.700 -0.042 0.000 1.150 79 G N -0.183 108.544 108.800 -0.121 0.000 2.906 79 G HA2 0.086 4.096 3.960 0.083 0.000 0.686 79 G HA3 0.086 4.096 3.960 0.083 0.000 0.686 79 G C 0.600 175.417 174.900 -0.138 0.000 1.170 79 G CA -0.422 44.609 45.100 -0.115 0.000 0.775 79 G HN 0.171 nan 8.290 nan 0.000 0.630 80 A N 1.143 123.896 122.820 -0.111 0.000 1.872 80 A HA 0.189 4.558 4.320 0.083 0.000 0.214 80 A C 2.072 179.590 177.584 -0.110 0.000 1.187 80 A CA 2.330 54.301 52.037 -0.109 0.000 0.614 80 A CB -0.370 18.585 19.000 -0.074 0.000 0.826 80 A HN 0.872 nan 8.150 nan 0.000 0.442 81 E N -0.373 119.777 120.200 -0.083 0.000 2.110 81 E HA -0.176 4.223 4.350 0.083 0.000 0.193 81 E C 2.111 178.653 176.600 -0.097 0.000 0.988 81 E CA 1.376 57.732 56.400 -0.074 0.000 0.804 81 E CB -0.249 29.422 29.700 -0.048 0.000 0.745 81 E HN 0.636 nan 8.360 nan 0.000 0.458 82 R N 0.492 120.922 120.500 -0.117 0.000 2.070 82 R HA -0.108 4.282 4.340 0.083 0.000 0.233 82 R C 2.193 178.360 176.300 -0.221 0.000 1.137 82 R CA 1.475 57.489 56.100 -0.143 0.000 0.945 82 R CB -0.364 29.852 30.300 -0.141 0.000 0.845 82 R HN 0.171 nan 8.270 nan 0.000 0.430 83 I N 0.921 121.306 120.570 -0.307 0.000 2.208 83 I HA -0.266 3.953 4.170 0.083 0.000 0.245 83 I C 2.566 178.547 176.117 -0.227 0.000 1.097 83 I CA 1.311 62.365 61.300 -0.410 0.000 1.363 83 I CB -0.386 37.355 38.000 -0.432 0.000 1.051 83 I HN 0.374 nan 8.210 nan 0.000 0.413 84 A N 1.044 123.767 122.820 -0.161 0.000 1.902 84 A HA -0.274 4.095 4.320 0.083 0.000 0.217 84 A C 2.616 180.148 177.584 -0.086 0.000 1.181 84 A CA 2.529 54.495 52.037 -0.118 0.000 0.623 84 A CB -0.922 18.011 19.000 -0.112 0.000 0.818 84 A HN 0.390 nan 8.150 nan 0.000 0.443 85 K N -0.078 120.272 120.400 -0.084 0.000 2.147 85 K HA 0.116 4.485 4.320 0.083 0.000 0.205 85 K C 1.704 178.279 176.600 -0.041 0.000 1.049 85 K CA 1.576 57.831 56.287 -0.054 0.000 0.936 85 K CB -1.072 31.397 32.500 -0.050 0.000 0.722 85 K HN 0.540 nan 8.250 nan 0.000 0.446 86 L N -1.049 120.138 121.223 -0.059 0.000 2.599 86 L HA 0.228 4.618 4.340 0.083 0.000 0.230 86 L C 1.669 178.553 176.870 0.022 0.000 1.141 86 L CA 0.574 55.409 54.840 -0.009 0.000 0.877 86 L CB 0.209 42.262 42.059 -0.011 0.000 1.009 86 L HN 0.620 nan 8.230 nan 0.000 0.447 87 G N -0.798 107.999 108.800 -0.004 0.000 2.168 87 G HA2 0.025 4.034 3.960 0.083 0.000 0.197 87 G HA3 0.025 4.034 3.960 0.083 0.000 0.197 87 G C 0.503 175.420 174.900 0.028 0.000 0.997 87 G CA -0.293 44.817 45.100 0.018 0.000 0.658 87 G HN 0.787 nan 8.290 nan 0.000 0.513 88 G N -1.653 107.147 108.800 0.001 0.000 2.663 88 G HA2 0.196 4.206 3.960 0.083 0.000 0.686 88 G HA3 0.196 4.206 3.960 0.083 0.000 0.686 88 G C 0.464 175.413 174.900 0.081 0.000 1.288 88 G CA 0.014 45.124 45.100 0.017 0.000 0.836 88 G HN 1.529 nan 8.290 nan 0.000 0.584 89 L N 0.153 121.414 121.223 0.064 0.000 2.083 89 L HA 0.091 4.481 4.340 0.083 0.000 0.209 89 L C 2.494 179.438 176.870 0.124 0.000 1.083 89 L CA 3.064 57.951 54.840 0.078 0.000 0.752 89 L CB -0.843 41.193 42.059 -0.039 0.000 0.899 89 L HN 0.742 nan 8.230 nan 0.000 0.433 90 H N -1.150 118.003 119.070 0.140 0.000 2.321 90 H HA -0.106 4.499 4.556 0.081 0.000 0.300 90 H C 2.485 177.896 175.328 0.138 0.000 1.087 90 H CA 1.945 58.088 56.048 0.158 0.000 1.319 90 H CB -0.384 29.444 29.762 0.110 0.000 1.379 90 H HN 0.550 nan 8.280 nan 0.000 0.501 91 S N 0.015 115.864 115.700 0.249 0.000 2.387 91 S HA -0.174 4.346 4.470 0.083 0.000 0.226 91 S C 2.076 176.790 174.600 0.190 0.000 1.026 91 S CA 0.722 59.025 58.200 0.171 0.000 0.972 91 S CB -0.644 62.630 63.200 0.123 0.000 0.814 91 S HN 0.343 nan 8.310 nan 0.000 0.477 92 F N 3.737 123.715 119.950 0.048 0.000 2.065 92 F HA -0.080 4.501 4.527 0.090 0.000 0.298 92 F C 2.335 178.153 175.800 0.030 0.000 1.112 92 F CA 2.140 60.155 58.000 0.026 0.000 1.212 92 F CB -0.447 38.558 39.000 0.008 0.000 0.975 92 F HN 0.367 nan 8.300 nan 0.000 0.476 93 M N -1.533 118.095 119.600 0.046 0.000 2.502 93 M HA 0.412 4.942 4.480 0.083 0.000 0.243 93 M C 1.318 177.636 176.300 0.030 0.000 1.130 93 M CA 0.967 56.230 55.300 -0.062 0.000 1.055 93 M CB 0.104 32.703 32.600 -0.003 0.000 1.457 93 M HN 0.227 nan 8.290 nan 0.000 0.488 94 G N 1.474 110.330 108.800 0.092 0.000 2.182 94 G HA2 -0.243 3.767 3.960 0.083 0.000 0.248 94 G HA3 -0.243 3.767 3.960 0.083 0.000 0.248 94 G C -0.738 174.275 174.900 0.188 0.000 1.042 94 G CA 0.174 45.338 45.100 0.106 0.000 0.775 94 G HN 0.762 nan 8.290 nan 0.000 0.501 95 W N 1.789 123.113 121.300 0.039 0.000 2.362 95 W HA 0.511 5.210 4.660 0.065 0.000 0.316 95 W C 0.113 176.725 176.519 0.154 0.000 1.024 95 W CA -0.121 57.257 57.345 0.055 0.000 1.270 95 W CB 1.258 30.723 29.460 0.008 0.000 1.273 95 W HN 0.272 nan 8.180 nan 0.000 0.424 96 D N 3.648 123.879 120.400 -0.281 0.000 2.369 96 D HA 0.088 4.778 4.640 0.083 0.000 0.211 96 D C 0.373 176.514 176.300 -0.264 0.000 1.077 96 D CA 0.083 53.989 54.000 -0.158 0.000 0.842 96 D CB 0.333 41.037 40.800 -0.161 0.000 0.947 96 D HN 0.213 nan 8.370 nan 0.000 0.509 97 R N 0.172 120.310 120.500 -0.603 0.000 2.606 97 R HA 0.499 4.888 4.340 0.083 0.000 0.249 97 R C -2.434 174.018 176.300 0.253 0.000 1.127 97 R CA -1.988 53.926 56.100 -0.309 0.000 1.133 97 R CB 0.191 30.135 30.300 -0.593 0.000 1.243 97 R HN -0.035 nan 8.270 nan 0.000 0.558 98 P HA 0.025 nan 4.420 nan 0.000 0.267 98 P C -0.814 176.756 177.300 0.451 0.000 1.200 98 P CA 0.673 63.984 63.100 0.352 0.000 0.772 98 P CB 0.441 32.255 31.700 0.191 0.000 0.855 99 I N 2.482 123.230 120.570 0.297 0.000 2.466 99 I HA 0.339 4.559 4.170 0.083 0.000 0.289 99 I C -0.239 175.867 176.117 -0.017 0.000 1.026 99 I CA -0.890 60.444 61.300 0.056 0.000 1.078 99 I CB 1.765 39.704 38.000 -0.103 0.000 1.249 99 I HN 0.173 nan 8.210 nan 0.000 0.429 100 L N 6.626 127.780 121.223 -0.114 0.000 2.289 100 L HA 0.570 4.959 4.340 0.083 0.000 0.285 100 L C 0.010 176.810 176.870 -0.118 0.000 1.049 100 L CA -0.028 54.712 54.840 -0.166 0.000 0.804 100 L CB 1.356 43.237 42.059 -0.298 0.000 1.195 100 L HN 0.708 nan 8.230 nan 0.000 0.428 101 T N -0.071 114.441 114.554 -0.069 0.000 2.797 101 T HA 0.334 4.733 4.350 0.083 0.000 0.279 101 T C -0.348 174.365 174.700 0.023 0.000 0.991 101 T CA -0.908 61.179 62.100 -0.020 0.000 0.979 101 T CB 1.492 70.365 68.868 0.010 0.000 0.943 101 T HN 0.501 nan 8.240 nan 0.000 0.444 102 D N 1.325 121.755 120.400 0.050 0.000 2.368 102 D HA 0.163 4.852 4.640 0.083 0.000 0.240 102 D C 1.369 177.752 176.300 0.138 0.000 1.169 102 D CA -0.203 53.855 54.000 0.097 0.000 0.906 102 D CB 1.315 42.172 40.800 0.096 0.000 1.187 102 D HN 0.639 nan 8.370 nan 0.000 0.435 103 S N 1.058 116.865 115.700 0.178 0.000 2.528 103 S HA 0.240 4.760 4.470 0.083 0.000 0.219 103 S C 1.517 176.351 174.600 0.389 0.000 0.985 103 S CA 0.531 58.894 58.200 0.271 0.000 0.914 103 S CB 0.322 63.705 63.200 0.305 0.000 0.776 103 S HN 0.857 nan 8.310 nan 0.000 0.526 104 G N 0.408 109.405 108.800 0.328 0.000 2.194 104 G HA2 -0.182 3.827 3.960 0.083 0.000 0.236 104 G HA3 -0.182 3.827 3.960 0.083 0.000 0.236 104 G C 0.933 176.033 174.900 0.333 0.000 0.987 104 G CA 0.024 45.354 45.100 0.384 0.000 0.635 104 G HN 0.956 nan 8.290 nan 0.000 0.520 105 G N -0.594 108.298 108.800 0.153 0.000 2.559 105 G HA2 0.131 4.140 3.960 0.083 0.000 0.216 105 G HA3 0.131 4.140 3.960 0.083 0.000 0.216 105 G C 1.177 176.121 174.900 0.073 0.000 1.126 105 G CA 1.755 46.828 45.100 -0.045 0.000 0.778 105 G HN 0.705 nan 8.290 nan 0.000 0.543 106 Y N -0.057 120.252 120.300 0.014 0.000 2.353 106 Y HA 0.291 4.891 4.550 0.083 0.000 0.294 106 Y C 1.642 177.532 175.900 -0.016 0.000 1.135 106 Y CA 0.194 58.296 58.100 0.003 0.000 1.176 106 Y CB 0.270 38.732 38.460 0.002 0.000 1.124 106 Y HN 0.034 nan 8.280 nan 0.000 0.537 110 S N 0.728 116.266 115.700 -0.270 0.000 2.383 110 S HA 0.191 4.710 4.470 0.083 0.000 0.227 110 S C 0.554 175.086 174.600 -0.113 0.000 1.026 110 S CA 1.037 59.088 58.200 -0.249 0.000 0.981 110 S CB -0.076 62.911 63.200 -0.356 0.000 0.818 110 S HN 0.377 nan 8.310 nan 0.000 0.472 116 K N 2.034 122.384 120.400 -0.084 0.000 2.425 116 K HA 0.717 5.086 4.320 0.083 0.000 0.259 116 K C -0.196 176.375 176.600 -0.048 0.000 0.978 116 K CA -0.837 55.423 56.287 -0.045 0.000 0.883 116 K CB 1.160 33.648 32.500 -0.020 0.000 1.110 116 K HN 0.837 nan 8.250 nan 0.000 0.436 117 Q N 0.926 120.716 119.800 -0.016 0.000 2.230 117 Q HA 0.661 5.051 4.340 0.083 0.000 0.253 117 Q C -0.008 176.040 176.000 0.080 0.000 0.919 117 Q CA -0.823 55.005 55.803 0.043 0.000 0.908 117 Q CB 1.811 30.576 28.738 0.046 0.000 1.245 117 Q HN 0.867 nan 8.270 nan 0.000 0.437 118 S N -0.289 115.502 115.700 0.152 0.000 2.705 118 S HA 0.207 4.726 4.470 0.083 0.000 0.280 118 S C 0.443 175.213 174.600 0.285 0.000 1.174 118 S CA -0.745 57.547 58.200 0.153 0.000 0.823 118 S CB 1.388 64.651 63.200 0.105 0.000 1.162 118 S HN 0.662 nan 8.310 nan 0.000 0.487 119 E N 0.477 120.818 120.200 0.234 0.000 2.209 119 E HA -0.108 4.291 4.350 0.083 0.000 0.196 119 E C 1.385 178.268 176.600 0.472 0.000 0.993 119 E CA 1.649 58.253 56.400 0.340 0.000 0.819 119 E CB -0.119 29.695 29.700 0.191 0.000 0.745 119 E HN 0.561 nan 8.360 nan 0.000 0.477 120 E N -0.557 119.797 120.200 0.257 0.000 2.158 120 E HA 0.157 4.556 4.350 0.083 0.000 0.191 120 E C 0.948 177.544 176.600 -0.007 0.000 0.982 120 E CA 1.012 57.484 56.400 0.121 0.000 0.823 120 E CB 0.337 30.071 29.700 0.056 0.000 0.766 120 E HN 0.294 nan 8.360 nan 0.000 0.468 121 G N -0.834 108.005 108.800 0.064 0.000 2.398 121 G HA2 0.164 4.174 3.960 0.083 0.000 0.251 121 G HA3 0.164 4.174 3.960 0.083 0.000 0.251 121 G C -1.695 173.250 174.900 0.074 0.000 1.277 121 G CA -0.184 44.859 45.100 -0.094 0.000 0.927 121 G HN 0.110 nan 8.290 nan 0.000 0.477 122 V N 0.341 120.261 119.914 0.009 0.000 2.638 122 V HA 0.804 4.974 4.120 0.083 0.000 0.306 122 V C -0.472 175.536 176.094 -0.144 0.000 1.052 122 V CA 0.095 62.345 62.300 -0.083 0.000 0.885 122 V CB 1.809 33.513 31.823 -0.199 0.000 0.999 122 V HN 1.141 nan 8.190 nan 0.000 0.424 123 T N 7.252 121.724 114.554 -0.137 0.000 2.859 123 T HA 0.708 5.108 4.350 0.083 0.000 0.281 123 T C -1.006 173.654 174.700 -0.066 0.000 1.005 123 T CA -0.008 62.073 62.100 -0.031 0.000 1.025 123 T CB 1.127 70.001 68.868 0.011 0.000 0.977 123 T HN 0.472 nan 8.240 nan 0.000 0.458 124 F N 0.713 120.731 119.950 0.113 0.000 2.565 124 F HA 0.623 5.200 4.527 0.084 0.000 0.313 124 F C 0.616 176.498 175.800 0.137 0.000 1.091 124 F CA -1.110 56.973 58.000 0.139 0.000 0.915 124 F CB 1.403 40.529 39.000 0.210 0.000 1.208 124 F HN 0.600 nan 8.300 nan 0.000 0.453 132 R N 0.296 120.739 120.500 -0.095 0.000 2.474 132 R HA 0.893 5.283 4.340 0.083 0.000 0.295 132 R C -0.783 175.332 176.300 -0.308 0.000 0.980 132 R CA -0.528 55.541 56.100 -0.052 0.000 0.934 132 R CB 0.047 30.325 30.300 -0.036 0.000 1.101 132 R HN 0.888 nan 8.270 nan 0.000 0.469 133 H N 0.153 119.286 119.070 0.105 0.000 2.949 133 H HA 0.752 5.358 4.556 0.083 0.000 0.356 133 H C -0.590 174.834 175.328 0.159 0.000 1.212 133 H CA -0.713 55.394 56.048 0.098 0.000 1.136 133 H CB 2.082 31.882 29.762 0.062 0.000 1.869 133 H HN 0.631 nan 8.280 nan 0.000 0.556 134 M N 2.333 122.077 119.600 0.240 0.000 2.457 134 M HA 0.488 5.018 4.480 0.083 0.000 0.300 134 M C -2.090 174.277 176.300 0.112 0.000 1.141 134 M CA -0.550 54.840 55.300 0.149 0.000 0.901 134 M CB 1.650 34.271 32.600 0.035 0.000 1.687 134 M HN 0.618 nan 8.290 nan 0.000 0.449 135 L N 2.774 124.036 121.223 0.065 0.000 2.388 135 L HA 0.792 5.182 4.340 0.083 0.000 0.264 135 L C -0.442 176.124 176.870 -0.506 0.000 0.998 135 L CA -0.414 54.322 54.840 -0.172 0.000 0.817 135 L CB 2.491 44.549 42.059 -0.002 0.000 1.338 135 L HN 0.979 nan 8.230 nan 0.000 0.414 136 S N 0.383 115.558 115.700 -0.876 0.000 2.615 136 S HA 0.531 5.051 4.470 0.083 0.000 0.269 136 S C -2.662 171.298 174.600 -1.067 0.000 1.161 136 S CA -1.136 56.512 58.200 -0.921 0.000 0.817 136 S CB 1.983 64.914 63.200 -0.449 0.000 1.131 136 S HN 0.265 nan 8.310 nan 0.000 0.467 137 P HA -0.098 nan 4.420 nan 0.000 0.216 137 P C 0.924 178.110 177.300 -0.189 0.000 1.153 137 P CA 1.616 64.552 63.100 -0.274 0.000 0.858 137 P CB -0.003 31.640 31.700 -0.096 0.000 0.789 138 E N -1.184 118.905 120.200 -0.184 0.000 2.072 138 E HA -0.168 4.231 4.350 0.083 0.000 0.191 138 E C 2.154 178.685 176.600 -0.115 0.000 0.985 138 E CA 0.986 57.324 56.400 -0.102 0.000 0.801 138 E CB -0.555 29.096 29.700 -0.082 0.000 0.750 138 E HN 0.001 nan 8.360 nan 0.000 0.452 139 R N 0.385 120.777 120.500 -0.180 0.000 2.073 139 R HA 0.039 4.428 4.340 0.083 0.000 0.229 139 R C 2.290 178.506 176.300 -0.140 0.000 1.120 139 R CA 1.594 57.605 56.100 -0.148 0.000 0.967 139 R CB -0.890 29.310 30.300 -0.165 0.000 0.862 139 R HN 0.151 nan 8.270 nan 0.000 0.436 140 S N -0.139 115.420 115.700 -0.234 0.000 2.356 140 S HA -0.064 4.456 4.470 0.083 0.000 0.223 140 S C 1.842 176.449 174.600 0.012 0.000 1.032 140 S CA 1.323 59.454 58.200 -0.114 0.000 1.005 140 S CB -0.240 62.868 63.200 -0.153 0.000 0.867 140 S HN 0.309 nan 8.310 nan 0.000 0.449 141 I N 1.914 122.503 120.570 0.031 0.000 2.286 141 I HA -0.090 4.129 4.170 0.083 0.000 0.248 141 I C 2.562 178.738 176.117 0.099 0.000 1.115 141 I CA 1.392 62.759 61.300 0.111 0.000 1.392 141 I CB -1.554 36.532 38.000 0.142 0.000 1.065 141 I HN 0.551 nan 8.210 nan 0.000 0.418 142 E N 1.236 121.463 120.200 0.046 0.000 2.077 142 E HA -0.208 4.191 4.350 0.083 0.000 0.193 142 E C 2.419 179.068 176.600 0.082 0.000 0.989 142 E CA 1.185 57.624 56.400 0.064 0.000 0.800 142 E CB 0.001 29.712 29.700 0.017 0.000 0.746 142 E HN 0.423 nan 8.360 nan 0.000 0.452 143 I N 0.930 121.522 120.570 0.035 0.000 2.226 143 I HA -0.315 3.904 4.170 0.083 0.000 0.245 143 I C 2.608 178.745 176.117 0.032 0.000 1.100 143 I CA 1.333 62.643 61.300 0.017 0.000 1.374 143 I CB -0.251 37.746 38.000 -0.004 0.000 1.057 143 I HN 0.199 nan 8.210 nan 0.000 0.413 144 Q N -0.556 119.286 119.800 0.070 0.000 2.124 144 Q HA -0.259 4.130 4.340 0.083 0.000 0.202 144 Q C 2.199 178.258 176.000 0.099 0.000 0.977 144 Q CA 1.441 57.295 55.803 0.085 0.000 0.850 144 Q CB -0.360 28.450 28.738 0.121 0.000 0.901 144 Q HN 0.625 nan 8.270 nan 0.000 0.429 145 H N 0.945 120.032 119.070 0.030 0.000 2.353 145 H HA -0.106 4.500 4.556 0.083 0.000 0.300 145 H C 1.988 177.316 175.328 0.000 0.000 1.090 145 H CA 1.211 57.263 56.048 0.006 0.000 1.327 145 H CB 0.053 29.800 29.762 -0.025 0.000 1.383 145 H HN 0.210 nan 8.280 nan 0.000 0.508 146 L N 0.585 121.699 121.223 -0.182 0.000 2.079 146 L HA -0.208 4.182 4.340 0.083 0.000 0.210 146 L C 2.830 179.594 176.870 -0.177 0.000 1.081 146 L CA 0.806 55.514 54.840 -0.221 0.000 0.752 146 L CB -0.311 41.693 42.059 -0.091 0.000 0.896 146 L HN 0.278 nan 8.230 nan 0.000 0.433 147 L N -0.433 120.728 121.223 -0.103 0.000 2.291 147 L HA -0.007 4.382 4.340 0.083 0.000 0.214 147 L C 1.470 178.322 176.870 -0.030 0.000 1.120 147 L CA 0.743 55.541 54.840 -0.070 0.000 0.799 147 L CB -0.744 41.290 42.059 -0.042 0.000 0.925 147 L HN 0.530 nan 8.230 nan 0.000 0.446 148 G N 0.500 109.277 108.800 -0.038 0.000 2.182 148 G HA2 -0.286 3.724 3.960 0.083 0.000 0.248 148 G HA3 -0.286 3.724 3.960 0.083 0.000 0.248 148 G C 0.337 175.342 174.900 0.175 0.000 1.042 148 G CA 0.399 45.527 45.100 0.047 0.000 0.775 148 G HN 0.323 nan 8.290 nan 0.000 0.501 149 S N -0.577 115.195 115.700 0.120 0.000 2.558 149 S HA 0.214 4.734 4.470 0.083 0.000 0.291 149 S C 1.477 176.183 174.600 0.177 0.000 1.306 149 S CA 0.761 59.041 58.200 0.133 0.000 1.056 149 S CB 0.384 63.638 63.200 0.089 0.000 0.836 149 S HN 0.329 nan 8.310 nan 0.000 0.504 150 D N 2.905 123.415 120.400 0.183 0.000 2.201 150 D HA 0.116 4.806 4.640 0.083 0.000 0.209 150 D C 0.237 176.596 176.300 0.098 0.000 0.961 150 D CA 0.973 55.067 54.000 0.156 0.000 0.861 150 D CB 0.183 41.085 40.800 0.171 0.000 0.997 150 D HN 0.503 nan 8.370 nan 0.000 0.486 151 I N 2.181 122.746 120.570 -0.007 0.000 2.382 151 I HA 0.154 4.374 4.170 0.083 0.000 0.285 151 I C -0.533 175.499 176.117 -0.141 0.000 1.007 151 I CA -0.595 60.595 61.300 -0.183 0.000 1.142 151 I CB 2.342 40.056 38.000 -0.478 0.000 1.289 151 I HN -0.353 nan 8.210 nan 0.000 0.453 152 V N 6.780 126.660 119.914 -0.057 0.000 2.407 152 V HA 0.349 4.518 4.120 0.083 0.000 0.278 152 V C 0.457 176.534 176.094 -0.029 0.000 1.037 152 V CA -0.551 61.767 62.300 0.030 0.000 0.900 152 V CB 1.413 33.361 31.823 0.209 0.000 0.983 152 V HN 0.576 nan 8.190 nan 0.000 0.459 153 M N 3.759 123.367 119.600 0.015 0.000 2.216 153 M HA 0.472 5.001 4.480 0.083 0.000 0.356 153 M C 0.453 176.805 176.300 0.087 0.000 1.205 153 M CA -0.428 54.898 55.300 0.043 0.000 1.122 153 M CB 0.972 33.616 32.600 0.074 0.000 1.571 153 M HN 0.735 nan 8.290 nan 0.000 0.464 154 A N 3.201 126.050 122.820 0.049 0.000 2.520 154 A HA 0.169 4.538 4.320 0.083 0.000 0.235 154 A C -0.405 177.292 177.584 0.188 0.000 1.065 154 A CA -0.180 51.923 52.037 0.111 0.000 0.764 154 A CB -0.115 18.891 19.000 0.009 0.000 1.002 154 A HN 0.745 nan 8.150 nan 0.000 0.502 155 F N 2.832 122.845 119.950 0.105 0.000 2.471 155 F HA 0.352 4.928 4.527 0.082 0.000 0.365 155 F C 0.380 176.352 175.800 0.287 0.000 1.095 155 F CA 0.021 58.096 58.000 0.124 0.000 1.174 155 F CB 0.393 39.392 39.000 -0.002 0.000 1.105 155 F HN 0.776 nan 8.300 nan 0.000 0.535 156 D N 4.251 124.496 120.400 -0.259 0.000 2.714 156 D HA 0.275 4.965 4.640 0.083 0.000 0.278 156 D C -1.433 174.790 176.300 -0.128 0.000 1.102 156 D CA -0.770 53.206 54.000 -0.041 0.000 1.108 156 D CB 1.034 41.815 40.800 -0.031 0.000 1.444 156 D HN 0.495 nan 8.370 nan 0.000 0.568 157 E N -0.205 119.951 120.200 -0.074 0.000 2.141 157 E HA 0.293 4.693 4.350 0.083 0.000 0.259 157 E C -0.782 175.786 176.600 -0.053 0.000 0.883 157 E CA -0.710 55.642 56.400 -0.081 0.000 0.744 157 E CB 1.668 31.267 29.700 -0.167 0.000 1.150 157 E HN 0.412 nan 8.360 nan 0.000 0.420 158 C N 4.304 123.593 119.300 -0.018 0.000 2.610 158 C HA 0.076 4.585 4.460 0.083 0.000 0.382 158 C C 0.741 175.732 174.990 0.001 0.000 1.287 158 C CA -0.025 59.006 59.018 0.021 0.000 1.640 158 C CB -1.494 26.310 27.740 0.107 0.000 2.335 158 C HN 0.577 nan 8.230 nan 0.000 0.577 159 T N 9.899 124.460 114.554 0.011 0.000 2.867 159 T HA 0.173 4.573 4.350 0.083 0.000 0.297 159 T C -2.012 172.715 174.700 0.045 0.000 0.989 159 T CA -0.060 62.050 62.100 0.018 0.000 1.159 159 T CB 0.376 69.267 68.868 0.039 0.000 0.928 159 T HN 0.619 nan 8.240 nan 0.000 0.538 160 P HA 0.116 nan 4.420 nan 0.000 0.268 160 P C -1.171 176.192 177.300 0.104 0.000 1.208 160 P CA -0.274 62.855 63.100 0.047 0.000 0.777 160 P CB 0.304 32.008 31.700 0.007 0.000 0.875 161 Y N 2.920 123.222 120.300 0.002 0.000 2.376 161 Y HA 0.486 5.086 4.550 0.083 0.000 0.340 161 Y C -2.158 173.746 175.900 0.006 0.000 0.965 161 Y CA -2.376 55.726 58.100 0.004 0.000 1.078 161 Y CB 0.922 39.381 38.460 -0.002 0.000 1.193 161 Y HN 0.342 nan 8.280 nan 0.000 0.452 162 P HA 0.595 nan 4.420 nan 0.000 0.276 162 P C -1.665 175.492 177.300 -0.239 0.000 1.244 162 P CA -0.493 62.096 63.100 -0.851 0.000 0.801 162 P CB 1.562 32.812 31.700 -0.750 0.000 1.006 163 A N 0.733 123.510 122.820 -0.073 0.000 2.435 163 A HA 0.629 4.998 4.320 0.083 0.000 0.304 163 A C 0.239 177.927 177.584 0.174 0.000 1.064 163 A CA -0.522 51.553 52.037 0.062 0.000 0.727 163 A CB 0.999 20.072 19.000 0.122 0.000 1.284 163 A HN 0.677 nan 8.150 nan 0.000 0.415 164 T N 0.072 114.675 114.554 0.082 0.000 2.860 164 T HA 0.365 4.765 4.350 0.083 0.000 0.299 164 T C -1.842 172.838 174.700 -0.033 0.000 1.045 164 T CA -0.880 61.250 62.100 0.051 0.000 1.071 164 T CB 0.555 69.413 68.868 -0.017 0.000 0.985 164 T HN 0.273 nan 8.240 nan 0.000 0.537 165 P HA -0.128 nan 4.420 nan 0.000 0.215 165 P C 1.975 179.110 177.300 -0.275 0.000 1.153 165 P CA 1.250 63.970 63.100 -0.634 0.000 0.853 165 P CB -0.098 31.147 31.700 -0.759 0.000 0.788 166 S N -0.651 114.945 115.700 -0.174 0.000 2.356 166 S HA -0.252 4.268 4.470 0.083 0.000 0.223 166 S C 2.313 176.869 174.600 -0.073 0.000 1.032 166 S CA 1.978 60.113 58.200 -0.109 0.000 1.005 166 S CB -0.846 62.304 63.200 -0.082 0.000 0.867 166 S HN 0.020 nan 8.310 nan 0.000 0.449 167 R N 0.753 121.224 120.500 -0.048 0.000 2.075 167 R HA 0.356 4.746 4.340 0.083 0.000 0.232 167 R C 2.651 178.946 176.300 -0.009 0.000 1.126 167 R CA 1.827 57.911 56.100 -0.028 0.000 0.963 167 R CB -1.790 28.501 30.300 -0.015 0.000 0.858 167 R HN 0.721 nan 8.270 nan 0.000 0.435 168 A N 0.779 123.617 122.820 0.031 0.000 1.930 168 A HA 0.265 4.634 4.320 0.083 0.000 0.217 168 A C 2.796 180.400 177.584 0.034 0.000 1.175 168 A CA 1.827 53.918 52.037 0.089 0.000 0.627 168 A CB -0.761 18.405 19.000 0.277 0.000 0.815 168 A HN 0.885 nan 8.150 nan 0.000 0.443 169 A N -0.588 122.222 122.820 -0.016 0.000 1.873 169 A HA -0.043 4.327 4.320 0.083 0.000 0.215 169 A C 2.446 179.999 177.584 -0.051 0.000 1.186 169 A CA 1.973 53.989 52.037 -0.036 0.000 0.616 169 A CB -0.938 18.022 19.000 -0.066 0.000 0.823 169 A HN 0.436 nan 8.150 nan 0.000 0.442 170 S N -0.340 115.323 115.700 -0.061 0.000 2.370 170 S HA -0.168 4.352 4.470 0.083 0.000 0.226 170 S C 2.348 176.881 174.600 -0.111 0.000 1.033 170 S CA 1.613 59.766 58.200 -0.079 0.000 1.011 170 S CB -0.379 62.778 63.200 -0.071 0.000 0.852 170 S HN 0.698 nan 8.310 nan 0.000 0.457 171 S N 1.022 116.662 115.700 -0.099 0.000 2.355 171 S HA -0.036 4.484 4.470 0.083 0.000 0.222 171 S C 1.977 176.486 174.600 -0.150 0.000 1.031 171 S CA 1.105 59.223 58.200 -0.137 0.000 0.993 171 S CB -0.374 62.776 63.200 -0.083 0.000 0.859 171 S HN 0.428 nan 8.310 nan 0.000 0.453 172 M N 1.308 120.859 119.600 -0.082 0.000 2.117 172 M HA -0.102 4.428 4.480 0.083 0.000 0.262 172 M C 1.750 177.998 176.300 -0.088 0.000 1.065 172 M CA 1.869 57.131 55.300 -0.064 0.000 1.114 172 M CB -1.026 31.568 32.600 -0.010 0.000 1.361 172 M HN 0.402 nan 8.290 nan 0.000 0.408 173 E N -0.289 119.856 120.200 -0.092 0.000 2.077 173 E HA -0.240 4.159 4.350 0.083 0.000 0.193 173 E C 2.135 178.645 176.600 -0.150 0.000 0.989 173 E CA 1.549 57.895 56.400 -0.089 0.000 0.800 173 E CB -0.272 29.384 29.700 -0.073 0.000 0.746 173 E HN 0.522 nan 8.360 nan 0.000 0.452 174 R N 0.628 120.974 120.500 -0.257 0.000 2.073 174 R HA -0.122 4.267 4.340 0.083 0.000 0.234 174 R C 2.305 178.258 176.300 -0.580 0.000 1.134 174 R CA 1.764 57.571 56.100 -0.488 0.000 0.952 174 R CB -0.157 29.743 30.300 -0.666 0.000 0.850 174 R HN -0.014 nan 8.270 nan 0.000 0.433 175 S N 0.313 115.767 115.700 -0.411 0.000 2.383 175 S HA -0.127 4.392 4.470 0.083 0.000 0.229 175 S C 1.820 176.412 174.600 -0.012 0.000 1.030 175 S CA 1.385 59.470 58.200 -0.191 0.000 1.002 175 S CB -0.079 63.051 63.200 -0.116 0.000 0.829 175 S HN 0.307 nan 8.310 nan 0.000 0.467 176 M N 1.007 120.593 119.600 -0.022 0.000 2.200 176 M HA 0.049 4.579 4.480 0.083 0.000 0.265 176 M C 1.993 178.359 176.300 0.111 0.000 1.066 176 M CA 1.213 56.549 55.300 0.061 0.000 1.127 176 M CB -1.166 31.460 32.600 0.044 0.000 1.379 176 M HN 0.257 nan 8.290 nan 0.000 0.420 177 R N -1.044 119.495 120.500 0.064 0.000 2.096 177 R HA -0.177 4.213 4.340 0.083 0.000 0.235 177 R C 2.065 178.560 176.300 0.325 0.000 1.127 177 R CA 1.308 57.495 56.100 0.145 0.000 0.968 177 R CB -0.299 30.055 30.300 0.090 0.000 0.861 177 R HN 0.372 nan 8.270 nan 0.000 0.440 178 W N 0.624 121.988 121.300 0.107 0.000 2.402 178 W HA 0.037 4.747 4.660 0.082 0.000 0.286 178 W C 2.341 178.960 176.519 0.166 0.000 1.221 178 W CA 0.490 57.925 57.345 0.152 0.000 1.257 178 W CB -0.813 28.747 29.460 0.167 0.000 1.120 178 W HN 0.176 nan 8.180 nan 0.000 0.551 179 A N 0.254 123.293 122.820 0.365 0.000 1.898 179 A HA -0.193 4.177 4.320 0.083 0.000 0.216 179 A C 2.041 179.852 177.584 0.378 0.000 1.181 179 A CA 2.130 54.373 52.037 0.342 0.000 0.620 179 A CB -0.606 18.560 19.000 0.278 0.000 0.819 179 A HN 0.117 nan 8.150 nan 0.000 0.442 180 K N 0.224 120.793 120.400 0.282 0.000 2.057 180 K HA -0.069 4.300 4.320 0.083 0.000 0.207 180 K C 2.051 178.755 176.600 0.172 0.000 1.049 180 K CA 1.654 58.058 56.287 0.194 0.000 0.931 180 K CB -0.337 32.252 32.500 0.147 0.000 0.714 180 K HN 0.430 nan 8.250 nan 0.000 0.440 181 R N -0.135 120.487 120.500 0.202 0.000 2.096 181 R HA -0.022 4.367 4.340 0.083 0.000 0.235 181 R C 2.371 178.763 176.300 0.152 0.000 1.127 181 R CA 1.534 57.729 56.100 0.158 0.000 0.968 181 R CB -0.247 30.149 30.300 0.161 0.000 0.861 181 R HN 0.155 nan 8.270 nan 0.000 0.440 182 S N 0.499 116.324 115.700 0.208 0.000 2.356 182 S HA -0.166 4.354 4.470 0.083 0.000 0.223 182 S C 1.803 176.531 174.600 0.213 0.000 1.032 182 S CA 1.380 59.710 58.200 0.216 0.000 1.005 182 S CB -0.203 63.156 63.200 0.265 0.000 0.867 182 S HN 0.226 nan 8.310 nan 0.000 0.449 183 R N 1.806 122.421 120.500 0.192 0.000 2.083 183 R HA -0.121 4.268 4.340 0.083 0.000 0.237 183 R C 1.463 177.829 176.300 0.111 0.000 1.137 183 R CA 1.996 58.141 56.100 0.075 0.000 0.951 183 R CB -0.690 29.556 30.300 -0.089 0.000 0.851 183 R HN 0.230 nan 8.270 nan 0.000 0.434 184 D N -0.173 120.284 120.400 0.095 0.000 2.144 184 D HA -0.053 4.637 4.640 0.083 0.000 0.200 184 D C 1.715 178.066 176.300 0.085 0.000 0.978 184 D CA 1.577 55.623 54.000 0.076 0.000 0.833 184 D CB -0.386 40.449 40.800 0.059 0.000 0.961 184 D HN 0.402 nan 8.370 nan 0.000 0.470 185 A N 0.301 123.181 122.820 0.101 0.000 1.902 185 A HA -0.160 4.210 4.320 0.083 0.000 0.217 185 A C 2.094 179.739 177.584 0.102 0.000 1.181 185 A CA 0.959 53.042 52.037 0.077 0.000 0.623 185 A CB -0.944 18.098 19.000 0.070 0.000 0.818 185 A HN 0.262 nan 8.150 nan 0.000 0.443 186 F N 1.147 121.102 119.950 0.008 0.000 2.113 186 F HA -0.143 4.433 4.527 0.082 0.000 0.297 186 F C 1.632 177.420 175.800 -0.020 0.000 1.103 186 F CA 2.025 60.026 58.000 0.002 0.000 1.248 186 F CB -0.107 38.915 39.000 0.038 0.000 0.999 186 F HN 0.215 nan 8.300 nan 0.000 0.475 187 D N -0.440 120.089 120.400 0.215 0.000 2.219 187 D HA -0.105 4.585 4.640 0.083 0.000 0.205 187 D C 2.273 178.560 176.300 -0.021 0.000 0.970 187 D CA 1.167 55.223 54.000 0.093 0.000 0.851 187 D CB -0.238 40.626 40.800 0.106 0.000 0.943 187 D HN 0.234 nan 8.370 nan 0.000 0.488 188 S N -0.209 115.476 115.700 -0.026 0.000 2.561 188 S HA -0.025 4.495 4.470 0.083 0.000 0.225 188 S C 1.104 175.641 174.600 -0.105 0.000 0.977 188 S CA -0.049 58.120 58.200 -0.051 0.000 0.926 188 S CB 0.345 63.528 63.200 -0.029 0.000 0.769 188 S HN 0.139 nan 8.310 nan 0.000 0.533 189 R N 2.047 122.442 120.500 -0.176 0.000 2.278 189 R HA 0.220 4.610 4.340 0.083 0.000 0.322 189 R C 1.336 177.479 176.300 -0.261 0.000 1.058 189 R CA -0.308 55.640 56.100 -0.253 0.000 0.991 189 R CB 0.316 30.394 30.300 -0.371 0.000 1.140 189 R HN 0.101 nan 8.270 nan 0.000 0.518 190 K N 3.326 123.621 120.400 -0.174 0.000 2.063 190 K HA -0.243 4.127 4.320 0.083 0.000 0.208 190 K C 1.638 178.155 176.600 -0.139 0.000 1.048 190 K CA 2.247 58.455 56.287 -0.131 0.000 0.928 190 K CB 0.053 32.505 32.500 -0.080 0.000 0.713 190 K HN 0.604 nan 8.250 nan 0.000 0.442 191 E N 1.425 121.546 120.200 -0.132 0.000 2.077 191 E HA -0.264 4.136 4.350 0.083 0.000 0.193 191 E C 1.843 178.381 176.600 -0.102 0.000 0.989 191 E CA 1.619 57.976 56.400 -0.072 0.000 0.800 191 E CB -0.729 28.973 29.700 0.004 0.000 0.746 191 E HN 0.696 nan 8.360 nan 0.000 0.452 192 Q N -0.743 118.919 119.800 -0.230 0.000 2.046 192 Q HA 0.013 4.403 4.340 0.083 0.000 0.200 192 Q C 2.508 178.185 176.000 -0.539 0.000 0.975 192 Q CA 1.468 57.072 55.803 -0.331 0.000 0.836 192 Q CB -0.294 28.153 28.738 -0.485 0.000 0.896 192 Q HN 0.540 nan 8.270 nan 0.000 0.428 193 A N 0.694 123.161 122.820 -0.588 0.000 1.972 193 A HA -0.209 4.161 4.320 0.083 0.000 0.219 193 A C 1.676 179.219 177.584 -0.070 0.000 1.169 193 A CA 1.690 53.496 52.037 -0.385 0.000 0.635 193 A CB -0.410 18.471 19.000 -0.198 0.000 0.810 193 A HN 0.535 nan 8.150 nan 0.000 0.446 194 E N -0.812 119.347 120.200 -0.068 0.000 2.299 194 E HA -0.011 4.389 4.350 0.083 0.000 0.193 194 E C 0.915 177.539 176.600 0.040 0.000 0.998 194 E CA 0.545 56.949 56.400 0.005 0.000 0.851 194 E CB 0.060 29.756 29.700 -0.007 0.000 0.795 194 E HN 0.587 nan 8.360 nan 0.000 0.492 195 N N -0.536 118.184 118.700 0.034 0.000 2.257 195 N HA 0.143 4.933 4.740 0.083 0.000 0.200 195 N C -0.094 175.485 175.510 0.115 0.000 1.163 195 N CA 0.144 53.232 53.050 0.063 0.000 0.891 195 N CB 1.355 39.864 38.487 0.036 0.000 1.067 195 N HN -0.046 nan 8.380 nan 0.000 0.497 196 A N 0.479 123.393 122.820 0.158 0.000 2.344 196 A HA 0.883 5.252 4.320 0.083 0.000 0.307 196 A C -0.874 176.948 177.584 0.396 0.000 1.151 196 A CA -0.473 51.721 52.037 0.262 0.000 0.842 196 A CB 1.409 20.578 19.000 0.282 0.000 1.350 196 A HN 0.083 nan 8.150 nan 0.000 0.459 197 A N -0.581 122.409 122.820 0.284 0.000 2.354 197 A HA 0.742 5.112 4.320 0.083 0.000 0.321 197 A C -1.304 176.196 177.584 -0.141 0.000 1.125 197 A CA -0.447 51.621 52.037 0.052 0.000 0.799 197 A CB 1.206 20.134 19.000 -0.121 0.000 1.293 197 A HN 1.519 nan 8.150 nan 0.000 0.452 198 L N 1.315 122.308 121.223 -0.383 0.000 2.356 198 L HA 0.774 5.163 4.340 0.083 0.000 0.277 198 L C -1.843 175.075 176.870 0.080 0.000 0.996 198 L CA -0.290 54.307 54.840 -0.405 0.000 0.822 198 L CB 1.076 42.543 42.059 -0.987 0.000 1.256 198 L HN 0.522 nan 8.230 nan 0.000 0.413 199 F N 2.639 122.438 119.950 -0.251 0.000 2.450 199 F HA 0.748 5.325 4.527 0.084 0.000 0.332 199 F C 0.970 176.409 175.800 -0.600 0.000 1.093 199 F CA -1.095 56.697 58.000 -0.347 0.000 1.003 199 F CB 1.852 40.725 39.000 -0.211 0.000 1.151 199 F HN 0.563 nan 8.300 nan 0.000 0.474 200 G N 2.646 110.823 108.800 -1.039 0.000 2.451 200 G HA2 0.617 4.627 3.960 0.083 0.000 0.303 200 G HA3 0.617 4.627 3.960 0.083 0.000 0.303 200 G C -0.923 173.681 174.900 -0.494 0.000 1.166 200 G CA -0.573 43.734 45.100 -1.322 0.000 0.884 200 G HN 0.530 nan 8.290 nan 0.000 0.514 201 I N 0.759 121.147 120.570 -0.304 0.000 2.410 201 I HA 0.219 4.439 4.170 0.083 0.000 0.286 201 I C 0.201 176.269 176.117 -0.082 0.000 1.009 201 I CA -0.522 60.696 61.300 -0.138 0.000 1.111 201 I CB 1.925 39.867 38.000 -0.097 0.000 1.262 201 I HN 0.416 nan 8.210 nan 0.000 0.443 202 Q N 5.842 125.616 119.800 -0.045 0.000 2.332 202 Q HA 0.201 4.591 4.340 0.083 0.000 0.263 202 Q C -0.763 175.227 176.000 -0.017 0.000 0.979 202 Q CA -0.167 55.628 55.803 -0.014 0.000 0.885 202 Q CB 1.090 29.825 28.738 -0.006 0.000 1.218 202 Q HN 0.524 nan 8.270 nan 0.000 0.405 203 Q N 1.075 120.874 119.800 -0.001 0.000 2.852 203 Q HA 0.552 4.941 4.340 0.083 0.000 0.262 203 Q C 0.180 176.207 176.000 0.046 0.000 1.051 203 Q CA 0.016 55.826 55.803 0.012 0.000 0.894 203 Q CB 1.604 30.338 28.738 -0.007 0.000 1.381 203 Q HN 0.971 nan 8.270 nan 0.000 0.501 204 G N -0.389 108.454 108.800 0.072 0.000 2.183 204 G HA2 -0.197 3.813 3.960 0.083 0.000 0.168 204 G HA3 -0.197 3.813 3.960 0.083 0.000 0.168 204 G C 0.353 175.363 174.900 0.184 0.000 1.008 204 G CA 0.956 46.138 45.100 0.137 0.000 0.677 204 G HN 0.809 nan 8.290 nan 0.000 0.498 205 S N -2.177 113.592 115.700 0.115 0.000 3.949 205 S HA -0.362 4.158 4.470 0.083 0.000 0.626 205 S C 1.808 176.375 174.600 -0.055 0.000 2.168 205 S CA 3.469 61.703 58.200 0.056 0.000 4.124 205 S CB -1.246 62.032 63.200 0.130 0.000 0.220 205 S HN 2.036 nan 8.310 nan 0.000 0.750 206 V N -0.180 119.519 119.914 -0.358 0.000 3.444 206 V HA 0.568 4.737 4.120 0.083 0.000 0.308 206 V C 0.162 176.095 176.094 -0.268 0.000 1.371 206 V CA 0.252 62.369 62.300 -0.305 0.000 1.141 206 V CB -0.646 30.991 31.823 -0.310 0.000 1.037 206 V HN 0.470 nan 8.190 nan 0.000 0.433 207 F N 1.146 121.208 119.950 0.187 0.000 2.404 207 F HA 0.517 5.094 4.527 0.083 0.000 0.354 207 F C 1.535 177.324 175.800 -0.019 0.000 1.122 207 F CA -0.893 57.151 58.000 0.073 0.000 1.080 207 F CB 1.516 40.532 39.000 0.027 0.000 1.131 207 F HN 0.099 nan 8.300 nan 0.000 0.471 208 E N 2.764 122.850 120.200 -0.190 0.000 2.058 208 E HA -0.272 4.127 4.350 0.083 0.000 0.194 208 E C 1.872 178.360 176.600 -0.187 0.000 0.997 208 E CA 1.907 57.942 56.400 -0.608 0.000 0.801 208 E CB 0.083 29.119 29.700 -1.108 0.000 0.746 208 E HN 0.741 nan 8.360 nan 0.000 0.450 209 N N 0.989 119.634 118.700 -0.091 0.000 2.188 209 N HA -0.191 4.599 4.740 0.083 0.000 0.184 209 N C 2.010 177.522 175.510 0.003 0.000 1.018 209 N CA 1.237 54.258 53.050 -0.047 0.000 0.858 209 N CB -0.665 37.794 38.487 -0.047 0.000 0.989 209 N HN 0.310 nan 8.380 nan 0.000 0.426 210 L N -0.166 121.091 121.223 0.057 0.000 2.109 210 L HA 0.070 4.460 4.340 0.083 0.000 0.207 210 L C 2.721 179.639 176.870 0.080 0.000 1.086 210 L CA 0.617 55.500 54.840 0.073 0.000 0.760 210 L CB -0.295 41.840 42.059 0.127 0.000 0.910 210 L HN 0.049 nan 8.230 nan 0.000 0.437 211 R N 0.215 120.783 120.500 0.113 0.000 2.096 211 R HA -0.197 4.192 4.340 0.083 0.000 0.235 211 R C 2.203 178.545 176.300 0.070 0.000 1.127 211 R CA 1.364 57.534 56.100 0.117 0.000 0.968 211 R CB -0.431 30.006 30.300 0.229 0.000 0.861 211 R HN 0.344 nan 8.270 nan 0.000 0.440 212 Q N 1.198 121.024 119.800 0.043 0.000 2.046 212 Q HA -0.143 4.247 4.340 0.083 0.000 0.200 212 Q C 1.973 177.980 176.000 0.013 0.000 0.975 212 Q CA 1.713 57.526 55.803 0.017 0.000 0.836 212 Q CB -0.049 28.684 28.738 -0.008 0.000 0.896 212 Q HN 0.375 nan 8.270 nan 0.000 0.428 213 Q N -0.763 119.046 119.800 0.014 0.000 2.084 213 Q HA -0.149 4.241 4.340 0.083 0.000 0.202 213 Q C 2.224 178.239 176.000 0.024 0.000 0.978 213 Q CA 1.522 57.334 55.803 0.014 0.000 0.844 213 Q CB -0.292 28.451 28.738 0.008 0.000 0.898 213 Q HN 0.345 nan 8.270 nan 0.000 0.426 214 S N 0.100 115.818 115.700 0.030 0.000 2.368 214 S HA -0.133 4.387 4.470 0.083 0.000 0.224 214 S C 2.015 176.640 174.600 0.042 0.000 1.029 214 S CA 0.987 59.209 58.200 0.036 0.000 0.988 214 S CB -0.231 62.990 63.200 0.034 0.000 0.838 214 S HN 0.457 nan 8.310 nan 0.000 0.462 215 A N 1.598 124.432 122.820 0.023 0.000 1.908 215 A HA -0.151 4.218 4.320 0.083 0.000 0.218 215 A C 1.880 179.468 177.584 0.006 0.000 1.181 215 A CA 2.076 54.110 52.037 -0.005 0.000 0.627 215 A CB -0.998 17.977 19.000 -0.042 0.000 0.818 215 A HN 0.563 nan 8.150 nan 0.000 0.445 216 D N 0.017 120.425 120.400 0.014 0.000 2.117 216 D HA -0.051 4.639 4.640 0.083 0.000 0.197 216 D C 2.264 178.598 176.300 0.056 0.000 0.987 216 D CA 1.563 55.576 54.000 0.021 0.000 0.829 216 D CB -0.543 40.266 40.800 0.015 0.000 0.961 216 D HN 0.427 nan 8.370 nan 0.000 0.460 217 A N 0.754 123.615 122.820 0.069 0.000 1.883 217 A HA -0.142 4.227 4.320 0.083 0.000 0.217 217 A C 2.410 180.097 177.584 0.171 0.000 1.186 217 A CA 1.047 53.143 52.037 0.098 0.000 0.624 217 A CB -0.826 18.225 19.000 0.085 0.000 0.822 217 A HN 0.212 nan 8.150 nan 0.000 0.444 218 L N -0.979 120.372 121.223 0.213 0.000 2.056 218 L HA -0.163 4.226 4.340 0.083 0.000 0.207 218 L C 3.064 180.226 176.870 0.487 0.000 1.078 218 L CA 1.028 56.118 54.840 0.417 0.000 0.749 218 L CB -0.526 41.757 42.059 0.374 0.000 0.901 218 L HN 0.439 nan 8.230 nan 0.000 0.433 219 A N 0.135 123.108 122.820 0.255 0.000 1.969 219 A HA -0.173 4.197 4.320 0.083 0.000 0.218 219 A C 2.403 180.067 177.584 0.134 0.000 1.169 219 A CA 1.720 53.859 52.037 0.171 0.000 0.635 219 A CB -0.699 18.297 19.000 -0.007 0.000 0.810 219 A HN 0.435 nan 8.150 nan 0.000 0.445 220 E N 0.276 120.539 120.200 0.105 0.000 2.077 220 E HA -0.130 4.269 4.350 0.083 0.000 0.193 220 E C 1.808 178.435 176.600 0.045 0.000 0.989 220 E CA 1.447 57.886 56.400 0.065 0.000 0.800 220 E CB -0.817 28.917 29.700 0.057 0.000 0.746 220 E HN 0.715 nan 8.360 nan 0.000 0.452 221 I N -0.492 120.114 120.570 0.061 0.000 2.202 221 I HA 0.184 4.404 4.170 0.083 0.000 0.242 221 I C 1.538 177.528 176.117 -0.212 0.000 1.091 221 I CA 1.093 62.354 61.300 -0.065 0.000 1.368 221 I CB -0.312 37.668 38.000 -0.033 0.000 1.058 221 I HN 0.513 nan 8.210 nan 0.000 0.410 222 G N 0.839 109.555 108.800 -0.141 0.000 3.307 222 G HA2 -0.177 3.832 3.960 0.083 0.000 0.686 222 G HA3 -0.177 3.832 3.960 0.083 0.000 0.686 222 G C -0.794 173.786 174.900 -0.534 0.000 0.983 222 G CA -0.808 44.217 45.100 -0.125 0.000 0.804 222 G HN 0.085 nan 8.290 nan 0.000 0.531 223 F N 0.407 120.286 119.950 -0.119 0.000 2.640 223 F HA 0.553 5.130 4.527 0.082 0.000 0.324 223 F C 1.077 176.615 175.800 -0.438 0.000 1.077 223 F CA -0.941 56.821 58.000 -0.397 0.000 0.965 223 F CB 1.450 40.024 39.000 -0.709 0.000 1.351 223 F HN 0.339 nan 8.300 nan 0.000 0.487 224 D N 0.142 120.354 120.400 -0.314 0.000 2.289 224 D HA 0.210 4.900 4.640 0.083 0.000 0.207 224 D C 0.600 176.481 176.300 -0.698 0.000 0.966 224 D CA 0.863 54.541 54.000 -0.536 0.000 0.868 224 D CB 0.464 40.726 40.800 -0.896 0.000 0.943 224 D HN 0.593 nan 8.370 nan 0.000 0.514 225 G N -0.745 107.371 108.800 -1.140 0.000 2.623 225 G HA2 0.468 4.478 3.960 0.083 0.000 0.290 225 G HA3 0.468 4.478 3.960 0.083 0.000 0.290 225 G C -2.097 171.946 174.900 -1.428 0.000 1.437 225 G CA -0.745 43.359 45.100 -1.659 0.000 0.798 225 G HN -0.065 nan 8.290 nan 0.000 0.488 226 Y N -0.029 119.926 120.300 -0.575 0.000 2.346 226 Y HA 0.666 5.265 4.550 0.083 0.000 0.332 226 Y C 0.517 176.354 175.900 -0.104 0.000 0.985 226 Y CA -0.629 57.325 58.100 -0.243 0.000 1.112 226 Y CB 2.300 40.689 38.460 -0.119 0.000 1.170 226 Y HN 0.824 nan 8.280 nan 0.000 0.447 227 A N 2.371 125.210 122.820 0.032 0.000 2.304 227 A HA 0.712 5.081 4.320 0.083 0.000 0.301 227 A C -0.810 176.730 177.584 -0.073 0.000 1.132 227 A CA -0.684 51.341 52.037 -0.019 0.000 0.819 227 A CB 0.626 19.558 19.000 -0.115 0.000 1.094 227 A HN 0.541 nan 8.150 nan 0.000 0.492 228 V N 2.966 122.807 119.914 -0.122 0.000 2.353 228 V HA 0.469 4.638 4.120 0.083 0.000 0.264 228 V C 1.089 177.096 176.094 -0.145 0.000 1.049 228 V CA 0.269 62.502 62.300 -0.112 0.000 0.896 228 V CB 0.346 32.108 31.823 -0.101 0.000 1.025 228 V HN 1.071 nan 8.190 nan 0.000 0.475 229 G N 2.740 111.476 108.800 -0.107 0.000 2.522 229 G HA2 0.540 4.550 3.960 0.083 0.000 0.304 229 G HA3 0.540 4.550 3.960 0.083 0.000 0.304 229 G C 0.914 175.785 174.900 -0.047 0.000 1.210 229 G CA 0.004 45.050 45.100 -0.090 0.000 0.960 229 G HN 1.504 nan 8.290 nan 0.000 0.497 230 G N -1.847 106.946 108.800 -0.011 0.000 2.148 230 G HA2 -0.221 3.789 3.960 0.083 0.000 0.254 230 G HA3 -0.221 3.789 3.960 0.083 0.000 0.254 230 G C 0.241 175.136 174.900 -0.007 0.000 0.981 230 G CA 0.793 45.903 45.100 0.017 0.000 0.670 230 G HN 0.611 nan 8.290 nan 0.000 0.528 231 L N -1.572 119.630 121.223 -0.035 0.000 2.260 231 L HA 0.748 5.138 4.340 0.083 0.000 0.265 231 L C 1.585 178.429 176.870 -0.044 0.000 1.015 231 L CA -0.746 54.053 54.840 -0.069 0.000 0.826 231 L CB 1.477 43.491 42.059 -0.076 0.000 1.373 231 L HN 1.160 nan 8.230 nan 0.000 0.450 232 A N 0.525 123.309 122.820 -0.059 0.000 2.687 232 A HA -0.117 4.252 4.320 0.083 0.000 0.299 232 A C 0.277 177.872 177.584 0.018 0.000 1.497 232 A CA 0.884 52.905 52.037 -0.027 0.000 0.751 232 A CB -2.115 16.880 19.000 -0.009 0.000 1.048 232 A HN 0.999 nan 8.150 nan 0.000 0.464 233 V N -4.310 115.603 119.914 -0.002 0.000 2.991 233 V HA 0.694 4.863 4.120 0.083 0.000 0.355 233 V C 1.300 177.427 176.094 0.054 0.000 1.384 233 V CA 0.559 62.907 62.300 0.081 0.000 1.171 233 V CB -0.235 31.665 31.823 0.128 0.000 1.190 233 V HN 2.410 nan 8.190 nan 0.000 0.540 234 G N 1.547 110.338 108.800 -0.014 0.000 2.192 234 G HA2 -0.233 3.777 3.960 0.083 0.000 0.193 234 G HA3 -0.233 3.777 3.960 0.083 0.000 0.193 234 G C 0.803 175.651 174.900 -0.087 0.000 0.999 234 G CA 0.350 45.462 45.100 0.022 0.000 0.659 234 G HN 0.719 nan 8.290 nan 0.000 0.503 235 E N 1.488 121.447 120.200 -0.402 0.000 2.358 235 E HA 0.360 4.759 4.350 0.083 0.000 0.195 235 E C 1.248 177.701 176.600 -0.245 0.000 1.010 235 E CA 1.359 57.399 56.400 -0.600 0.000 0.856 235 E CB -0.325 28.784 29.700 -0.986 0.000 0.795 235 E HN 2.049 nan 8.360 nan 0.000 0.504 236 G N 1.570 110.265 108.800 -0.175 0.000 2.721 236 G HA2 -0.296 3.714 3.960 0.083 0.000 0.686 236 G HA3 -0.296 3.714 3.960 0.083 0.000 0.686 236 G C 0.085 174.864 174.900 -0.201 0.000 1.236 236 G CA 0.088 45.105 45.100 -0.137 0.000 0.786 236 G HN 0.226 nan 8.290 nan 0.000 0.616 237 Q N -0.119 119.536 119.800 -0.242 0.000 2.079 237 Q HA -0.125 4.265 4.340 0.083 0.000 0.200 237 Q C 2.050 177.744 176.000 -0.510 0.000 0.974 237 Q CA 2.045 57.565 55.803 -0.470 0.000 0.840 237 Q CB -0.082 28.343 28.738 -0.522 0.000 0.898 237 Q HN 0.682 nan 8.270 nan 0.000 0.430 238 D N 0.271 120.508 120.400 -0.272 0.000 2.104 238 D HA -0.197 4.493 4.640 0.083 0.000 0.194 238 D C 1.735 177.995 176.300 -0.067 0.000 0.994 238 D CA 1.485 55.408 54.000 -0.128 0.000 0.830 238 D CB -0.161 40.605 40.800 -0.057 0.000 0.959 238 D HN 0.295 nan 8.370 nan 0.000 0.452 239 E N 0.052 120.196 120.200 -0.094 0.000 2.072 239 E HA -0.123 4.277 4.350 0.083 0.000 0.191 239 E C 1.956 178.493 176.600 -0.105 0.000 0.985 239 E CA 0.682 57.034 56.400 -0.080 0.000 0.801 239 E CB -0.235 29.405 29.700 -0.099 0.000 0.750 239 E HN 0.078 nan 8.360 nan 0.000 0.452 240 M N -0.382 119.130 119.600 -0.146 0.000 2.108 240 M HA -0.148 4.381 4.480 0.083 0.000 0.261 240 M C 1.429 177.766 176.300 0.062 0.000 1.066 240 M CA 1.436 56.678 55.300 -0.096 0.000 1.107 240 M CB -0.420 32.107 32.600 -0.121 0.000 1.356 240 M HN 0.178 nan 8.290 nan 0.000 0.406 241 F N 0.245 120.145 119.950 -0.082 0.000 2.186 241 F HA -0.123 4.453 4.527 0.082 0.000 0.299 241 F C 2.692 178.416 175.800 -0.126 0.000 1.090 241 F CA 1.255 59.212 58.000 -0.072 0.000 1.307 241 F CB -1.410 37.576 39.000 -0.024 0.000 1.019 241 F HN 0.293 nan 8.300 nan 0.000 0.489 242 R N 0.415 120.950 120.500 0.060 0.000 2.091 242 R HA -0.134 4.256 4.340 0.083 0.000 0.238 242 R C 2.073 178.147 176.300 -0.376 0.000 1.136 242 R CA 1.589 57.654 56.100 -0.059 0.000 0.959 242 R CB -0.387 29.920 30.300 0.011 0.000 0.856 242 R HN 0.136 nan 8.270 nan 0.000 0.437 243 V N 1.362 121.019 119.914 -0.429 0.000 2.358 243 V HA -0.226 3.943 4.120 0.083 0.000 0.246 243 V C 2.367 177.979 176.094 -0.802 0.000 1.047 243 V CA 1.572 63.365 62.300 -0.845 0.000 1.035 243 V CB -0.378 31.222 31.823 -0.371 0.000 0.658 243 V HN 0.340 nan 8.190 nan 0.000 0.452 244 L N -0.210 120.801 121.223 -0.352 0.000 2.131 244 L HA -0.188 4.202 4.340 0.083 0.000 0.210 244 L C 2.386 179.113 176.870 -0.238 0.000 1.092 244 L CA 1.406 56.112 54.840 -0.225 0.000 0.759 244 L CB -0.802 41.218 42.059 -0.065 0.000 0.903 244 L HN 0.345 nan 8.230 nan 0.000 0.435 245 D N 0.396 120.646 120.400 -0.250 0.000 2.123 245 D HA -0.211 4.479 4.640 0.083 0.000 0.196 245 D C 1.903 178.168 176.300 -0.058 0.000 0.992 245 D CA 1.714 55.639 54.000 -0.125 0.000 0.833 245 D CB -0.131 40.636 40.800 -0.056 0.000 0.954 245 D HN 0.494 nan 8.370 nan 0.000 0.455 246 F N -0.516 119.436 119.950 0.003 0.000 2.656 246 F HA 0.347 4.924 4.527 0.083 0.000 0.291 246 F C 2.144 177.930 175.800 -0.023 0.000 1.122 246 F CA -0.084 57.913 58.000 -0.005 0.000 1.427 246 F CB -0.501 38.502 39.000 0.005 0.000 1.125 246 F HN -0.251 nan 8.300 nan 0.000 0.583 247 S N 1.012 116.701 115.700 -0.017 0.000 2.388 247 S HA -0.035 4.484 4.470 0.083 0.000 0.223 247 S C 2.162 176.730 174.600 -0.054 0.000 1.034 247 S CA 1.090 59.320 58.200 0.050 0.000 0.963 247 S CB -0.449 62.721 63.200 -0.051 0.000 0.827 247 S HN 0.244 nan 8.310 nan 0.000 0.481 248 V N 2.791 122.638 119.914 -0.113 0.000 2.343 248 V HA -0.080 4.089 4.120 0.083 0.000 0.247 248 V C -0.948 175.028 176.094 -0.196 0.000 1.051 248 V CA 1.535 63.716 62.300 -0.199 0.000 1.036 248 V CB -1.905 29.823 31.823 -0.158 0.000 0.654 248 V HN 0.323 nan 8.190 nan 0.000 0.451 249 P HA -0.095 nan 4.420 nan 0.000 0.225 249 P C 1.699 178.966 177.300 -0.055 0.000 1.148 249 P CA 1.280 64.353 63.100 -0.045 0.000 0.779 249 P CB -0.141 31.564 31.700 0.009 0.000 0.780 250 M N -1.921 117.642 119.600 -0.062 0.000 2.394 250 M HA -0.017 4.513 4.480 0.083 0.000 0.264 250 M C 0.728 176.946 176.300 -0.137 0.000 1.073 250 M CA 0.858 56.120 55.300 -0.064 0.000 1.111 250 M CB -0.455 32.130 32.600 -0.024 0.000 1.401 250 M HN -0.094 nan 8.290 nan 0.000 0.448 251 L N 0.525 121.614 121.223 -0.224 0.000 2.418 251 L HA 0.300 4.690 4.340 0.083 0.000 0.265 251 L C -2.075 174.641 176.870 -0.257 0.000 1.143 251 L CA -2.249 52.382 54.840 -0.349 0.000 0.809 251 L CB -0.244 41.536 42.059 -0.464 0.000 1.124 251 L HN -0.239 nan 8.230 nan 0.000 0.456 252 P HA -0.052 nan 4.420 nan 0.000 0.262 252 P C -0.125 177.255 177.300 0.134 0.000 1.182 252 P CA 0.263 63.298 63.100 -0.108 0.000 0.761 252 P CB 0.550 32.156 31.700 -0.157 0.000 0.795 253 D N 2.329 122.810 120.400 0.136 0.000 2.183 253 D HA -0.170 4.519 4.640 0.083 0.000 0.203 253 D C 1.028 177.435 176.300 0.179 0.000 0.969 253 D CA 1.043 55.162 54.000 0.199 0.000 0.842 253 D CB -0.040 40.829 40.800 0.115 0.000 0.957 253 D HN 0.379 nan 8.370 nan 0.000 0.484 254 D N -0.733 119.766 120.400 0.164 0.000 2.319 254 D HA -0.021 4.669 4.640 0.083 0.000 0.230 254 D C -0.076 176.435 176.300 0.351 0.000 1.094 254 D CA 0.160 54.275 54.000 0.192 0.000 0.856 254 D CB 0.070 40.947 40.800 0.129 0.000 0.915 254 D HN 0.011 nan 8.370 nan 0.000 0.517 255 K N 0.678 121.256 120.400 0.296 0.000 2.340 255 K HA 0.482 4.851 4.320 0.083 0.000 0.244 255 K C -2.825 173.641 176.600 -0.224 0.000 0.973 255 K CA -2.323 54.090 56.287 0.210 0.000 0.828 255 K CB 1.583 34.250 32.500 0.278 0.000 1.226 255 K HN -0.114 nan 8.250 nan 0.000 0.437 256 P HA 0.091 nan 4.420 nan 0.000 0.269 256 P C -0.837 176.274 177.300 -0.315 0.000 1.209 256 P CA 0.128 62.732 63.100 -0.827 0.000 0.776 256 P CB 0.343 31.639 31.700 -0.673 0.000 0.876 257 H N 1.582 120.564 119.070 -0.147 0.000 2.587 257 H HA 0.290 4.895 4.556 0.083 0.000 0.325 257 H C -0.952 174.366 175.328 -0.018 0.000 1.012 257 H CA -0.378 55.638 56.048 -0.054 0.000 1.213 257 H CB 0.387 30.125 29.762 -0.040 0.000 1.431 257 H HN 0.378 nan 8.280 nan 0.000 0.492 258 Y N 4.361 124.660 120.300 -0.002 0.000 2.334 258 Y HA 0.337 4.937 4.550 0.083 0.000 0.336 258 Y C -1.404 174.429 175.900 -0.111 0.000 0.960 258 Y CA -1.656 56.401 58.100 -0.071 0.000 1.164 258 Y CB 0.754 39.265 38.460 0.084 0.000 1.155 258 Y HN 0.482 nan 8.280 nan 0.000 0.478 259 L N 7.768 128.891 121.223 -0.167 0.000 2.259 259 L HA 0.450 4.839 4.340 0.083 0.000 0.288 259 L C -0.677 176.022 176.870 -0.285 0.000 1.051 259 L CA -0.365 54.336 54.840 -0.232 0.000 0.824 259 L CB 0.298 42.291 42.059 -0.112 0.000 1.206 259 L HN 0.688 nan 8.230 nan 0.000 0.429 260 M N 5.341 124.634 119.600 -0.512 0.000 2.217 260 M HA 0.275 4.805 4.480 0.083 0.000 0.352 260 M C 1.359 177.548 176.300 -0.185 0.000 1.376 260 M CA 0.720 55.714 55.300 -0.511 0.000 1.107 260 M CB 0.336 32.621 32.600 -0.524 0.000 1.723 260 M HN 0.889 nan 8.290 nan 0.000 0.461 261 G N 2.510 111.266 108.800 -0.073 0.000 2.179 261 G HA2 -0.187 3.822 3.960 0.083 0.000 0.260 261 G HA3 -0.187 3.822 3.960 0.083 0.000 0.260 261 G C -0.146 174.802 174.900 0.079 0.000 0.977 261 G CA -0.246 44.826 45.100 -0.047 0.000 0.641 261 G HN 0.569 nan 8.290 nan 0.000 0.533 262 V N 0.459 120.490 119.914 0.195 0.000 2.427 262 V HA 0.882 5.051 4.120 0.083 0.000 0.286 262 V C 0.873 177.229 176.094 0.437 0.000 1.034 262 V CA 0.796 63.273 62.300 0.294 0.000 0.893 262 V CB 1.138 33.169 31.823 0.346 0.000 0.982 262 V HN 1.503 nan 8.190 nan 0.000 0.452 263 G N 4.307 113.304 108.800 0.329 0.000 2.399 263 G HA2 0.213 4.222 3.960 0.083 0.000 0.256 263 G HA3 0.213 4.222 3.960 0.083 0.000 0.256 263 G C -1.163 173.829 174.900 0.154 0.000 1.236 263 G CA -0.970 44.251 45.100 0.203 0.000 0.914 263 G HN 0.517 nan 8.290 nan 0.000 0.482 264 K N 1.000 121.467 120.400 0.112 0.000 2.276 264 K HA 0.258 4.627 4.320 0.083 0.000 0.259 264 K C -1.631 174.902 176.600 -0.112 0.000 1.001 264 K CA -0.993 55.341 56.287 0.080 0.000 0.927 264 K CB 1.209 33.815 32.500 0.177 0.000 0.969 264 K HN 0.029 nan 8.250 nan 0.000 0.490 265 P HA -0.219 nan 4.420 nan 0.000 0.216 265 P C 0.571 177.682 177.300 -0.314 0.000 1.153 265 P CA 1.444 64.236 63.100 -0.514 0.000 0.858 265 P CB 0.185 31.585 31.700 -0.501 0.000 0.789 266 D N -1.324 119.042 120.400 -0.057 0.000 2.224 266 D HA -0.139 4.550 4.640 0.083 0.000 0.205 266 D C 1.397 177.841 176.300 0.239 0.000 0.965 266 D CA 0.933 55.054 54.000 0.201 0.000 0.852 266 D CB -0.485 40.606 40.800 0.485 0.000 0.947 266 D HN 0.019 nan 8.370 nan 0.000 0.494 267 D N -0.046 120.457 120.400 0.171 0.000 2.117 267 D HA -0.122 4.568 4.640 0.083 0.000 0.197 267 D C 2.262 178.684 176.300 0.204 0.000 0.987 267 D CA 0.608 54.762 54.000 0.257 0.000 0.829 267 D CB -0.154 40.740 40.800 0.155 0.000 0.961 267 D HN 0.373 nan 8.370 nan 0.000 0.460 268 I N 0.718 121.223 120.570 -0.108 0.000 2.179 268 I HA -0.235 3.985 4.170 0.083 0.000 0.242 268 I C 2.502 178.490 176.117 -0.216 0.000 1.088 268 I CA 0.668 61.677 61.300 -0.485 0.000 1.357 268 I CB -0.215 37.288 38.000 -0.829 0.000 1.051 268 I HN -0.120 nan 8.210 nan 0.000 0.409 269 V N 1.054 120.886 119.914 -0.137 0.000 2.287 269 V HA -0.246 3.923 4.120 0.083 0.000 0.248 269 V C 2.567 178.737 176.094 0.127 0.000 1.053 269 V CA 2.306 64.622 62.300 0.028 0.000 1.027 269 V CB -1.425 30.337 31.823 -0.103 0.000 0.646 269 V HN 0.592 nan 8.190 nan 0.000 0.447 270 G N -0.808 108.041 108.800 0.081 0.000 2.422 270 G HA2 -0.128 3.882 3.960 0.083 0.000 0.218 270 G HA3 -0.128 3.882 3.960 0.083 0.000 0.218 270 G C 1.710 176.410 174.900 -0.333 0.000 1.140 270 G CA 0.937 45.878 45.100 -0.265 0.000 0.775 270 G HN 0.612 nan 8.290 nan 0.000 0.545 271 A N 0.190 123.033 122.820 0.038 0.000 1.930 271 A HA 0.144 4.514 4.320 0.083 0.000 0.217 271 A C 2.555 180.285 177.584 0.243 0.000 1.175 271 A CA 1.551 53.704 52.037 0.193 0.000 0.627 271 A CB -0.463 18.847 19.000 0.516 0.000 0.815 271 A HN 0.219 nan 8.150 nan 0.000 0.443 272 V N 0.361 120.469 119.914 0.324 0.000 2.343 272 V HA -0.262 3.907 4.120 0.083 0.000 0.247 272 V C 2.255 178.486 176.094 0.227 0.000 1.051 272 V CA 2.175 64.626 62.300 0.253 0.000 1.036 272 V CB -0.880 31.029 31.823 0.142 0.000 0.654 272 V HN 0.638 nan 8.190 nan 0.000 0.451 273 E N -0.148 120.238 120.200 0.309 0.000 2.331 273 E HA -0.198 4.201 4.350 0.083 0.000 0.199 273 E C 2.009 178.664 176.600 0.092 0.000 1.008 273 E CA 0.831 57.387 56.400 0.261 0.000 0.843 273 E CB -0.107 29.640 29.700 0.078 0.000 0.761 273 E HN 0.550 nan 8.360 nan 0.000 0.507 274 R N -0.957 119.562 120.500 0.032 0.000 2.393 274 R HA 0.140 4.529 4.340 0.083 0.000 0.244 274 R C 0.750 177.079 176.300 0.048 0.000 0.920 274 R CA 0.439 56.538 56.100 -0.002 0.000 1.076 274 R CB 1.099 31.348 30.300 -0.085 0.000 1.119 274 R HN 0.181 nan 8.270 nan 0.000 0.524 275 G N 0.848 109.709 108.800 0.102 0.000 2.148 275 G HA2 -0.175 3.834 3.960 0.083 0.000 0.203 275 G HA3 -0.175 3.834 3.960 0.083 0.000 0.203 275 G C -0.032 174.997 174.900 0.216 0.000 0.993 275 G CA -0.660 44.535 45.100 0.159 0.000 0.661 275 G HN 0.075 nan 8.290 nan 0.000 0.518 276 I N 1.438 122.090 120.570 0.136 0.000 2.428 276 I HA 0.325 4.545 4.170 0.083 0.000 0.289 276 I C 0.494 176.611 176.117 0.001 0.000 1.019 276 I CA -0.341 60.982 61.300 0.038 0.000 1.351 276 I CB 1.268 39.210 38.000 -0.096 0.000 1.412 276 I HN 0.027 nan 8.210 nan 0.000 0.513 277 D N 4.979 125.330 120.400 -0.081 0.000 2.423 277 D HA 0.205 4.894 4.640 0.083 0.000 0.212 277 D C 0.271 176.515 176.300 -0.094 0.000 1.060 277 D CA 0.785 54.756 54.000 -0.048 0.000 0.872 277 D CB 0.957 41.699 40.800 -0.096 0.000 1.012 277 D HN 0.406 nan 8.370 nan 0.000 0.503 278 M N 0.041 119.458 119.600 -0.306 0.000 2.433 278 M HA 0.438 4.967 4.480 0.083 0.000 0.290 278 M C -1.533 174.522 176.300 -0.409 0.000 1.173 278 M CA -0.562 54.612 55.300 -0.211 0.000 0.905 278 M CB 3.032 35.520 32.600 -0.186 0.000 1.692 278 M HN -0.309 nan 8.290 nan 0.000 0.462 279 F N 0.288 120.325 119.950 0.146 0.000 2.613 279 F HA 0.630 5.206 4.527 0.082 0.000 0.310 279 F C -0.806 174.975 175.800 -0.033 0.000 1.085 279 F CA -0.700 57.429 58.000 0.215 0.000 0.945 279 F CB 2.007 41.210 39.000 0.339 0.000 1.298 279 F HN 0.565 nan 8.300 nan 0.000 0.455 280 D N 0.318 120.851 120.400 0.223 0.000 2.753 280 D HA 0.616 5.306 4.640 0.083 0.000 0.224 280 D C -1.446 174.923 176.300 0.114 0.000 1.213 280 D CA -0.507 53.407 54.000 -0.143 0.000 0.833 280 D CB 2.152 42.887 40.800 -0.109 0.000 1.607 280 D HN 0.812 nan 8.370 nan 0.000 0.463 281 C N -0.753 118.614 119.300 0.112 0.000 3.275 281 C HA 0.504 5.014 4.460 0.083 0.000 0.345 281 C C 1.064 176.106 174.990 0.086 0.000 1.257 281 C CA -0.234 58.865 59.018 0.136 0.000 1.203 281 C CB 0.519 28.376 27.740 0.195 0.000 1.492 281 C HN 0.651 nan 8.230 nan 0.000 0.484 282 V N 0.312 120.239 119.914 0.022 0.000 3.461 282 V HA 0.070 4.239 4.120 0.083 0.000 0.267 282 V C 1.758 177.851 176.094 -0.003 0.000 1.186 282 V CA 1.469 63.765 62.300 -0.007 0.000 1.154 282 V CB -0.724 31.088 31.823 -0.017 0.000 0.802 282 V HN 1.006 nan 8.190 nan 0.000 0.474 283 L N 2.140 123.369 121.223 0.010 0.000 2.012 283 L HA 0.010 4.399 4.340 0.083 0.000 0.210 283 L C 0.295 177.173 176.870 0.013 0.000 1.073 283 L CA 2.813 57.679 54.840 0.043 0.000 0.748 283 L CB -1.514 40.601 42.059 0.094 0.000 0.891 283 L HN 0.307 nan 8.230 nan 0.000 0.431 284 P HA -0.126 nan 4.420 nan 0.000 0.217 284 P C 1.414 178.687 177.300 -0.045 0.000 1.150 284 P CA 2.306 65.283 63.100 -0.205 0.000 0.832 284 P CB -0.333 30.909 31.700 -0.765 0.000 0.787 285 T N -1.784 112.734 114.554 -0.060 0.000 2.735 285 T HA -0.037 4.362 4.350 0.083 0.000 0.256 285 T C 2.179 176.870 174.700 -0.014 0.000 1.042 285 T CA 0.584 62.664 62.100 -0.033 0.000 1.147 285 T CB -0.758 68.083 68.868 -0.045 0.000 0.865 285 T HN 0.007 nan 8.240 nan 0.000 0.421 286 R N 1.348 121.844 120.500 -0.007 0.000 2.073 286 R HA -0.088 4.302 4.340 0.083 0.000 0.234 286 R C 2.855 179.160 176.300 0.009 0.000 1.134 286 R CA 1.837 57.936 56.100 -0.000 0.000 0.952 286 R CB -0.456 29.849 30.300 0.008 0.000 0.850 286 R HN 0.574 nan 8.270 nan 0.000 0.433 287 S N -0.914 114.809 115.700 0.038 0.000 2.453 287 S HA -0.004 4.516 4.470 0.083 0.000 0.231 287 S C 2.028 176.625 174.600 -0.005 0.000 1.005 287 S CA 0.786 59.003 58.200 0.028 0.000 0.949 287 S CB -0.081 63.164 63.200 0.075 0.000 0.774 287 S HN 0.490 nan 8.310 nan 0.000 0.510 288 G N 2.229 111.038 108.800 0.016 0.000 2.421 288 G HA2 -0.163 3.847 3.960 0.083 0.000 0.216 288 G HA3 -0.163 3.847 3.960 0.083 0.000 0.216 288 G C 1.710 176.586 174.900 -0.039 0.000 1.171 288 G CA 0.489 45.584 45.100 -0.008 0.000 0.775 288 G HN 0.573 nan 8.290 nan 0.000 0.543 289 R N 0.296 120.775 120.500 -0.035 0.000 2.152 289 R HA -0.017 4.373 4.340 0.083 0.000 0.232 289 R C 1.514 177.779 176.300 -0.058 0.000 1.117 289 R CA 1.045 57.115 56.100 -0.051 0.000 0.981 289 R CB -0.178 30.096 30.300 -0.044 0.000 0.870 289 R HN 0.249 nan 8.270 nan 0.000 0.451 290 N N -0.473 118.198 118.700 -0.050 0.000 2.398 290 N HA 0.026 4.816 4.740 0.083 0.000 0.188 290 N C 0.898 176.367 175.510 -0.067 0.000 1.122 290 N CA 0.969 53.988 53.050 -0.052 0.000 0.866 290 N CB 1.344 39.811 38.487 -0.033 0.000 0.970 290 N HN 0.464 nan 8.380 nan 0.000 0.462 291 G N 0.744 109.494 108.800 -0.084 0.000 2.201 291 G HA2 -0.252 3.757 3.960 0.083 0.000 0.212 291 G HA3 -0.252 3.757 3.960 0.083 0.000 0.212 291 G C 0.019 174.839 174.900 -0.133 0.000 0.994 291 G CA -0.197 44.842 45.100 -0.102 0.000 0.644 291 G HN 0.452 nan 8.290 nan 0.000 0.508 292 Q N 0.783 120.493 119.800 -0.150 0.000 2.294 292 Q HA 0.680 5.070 4.340 0.083 0.000 0.257 292 Q C 0.035 175.840 176.000 -0.326 0.000 0.955 292 Q CA 0.197 55.847 55.803 -0.254 0.000 0.936 292 Q CB 0.946 29.522 28.738 -0.270 0.000 1.188 292 Q HN 0.873 nan 8.270 nan 0.000 0.420 293 A N 4.516 127.103 122.820 -0.389 0.000 2.318 293 A HA 0.570 4.940 4.320 0.083 0.000 0.324 293 A C -1.240 176.024 177.584 -0.534 0.000 1.170 293 A CA -0.624 51.221 52.037 -0.319 0.000 0.810 293 A CB 0.482 19.314 19.000 -0.280 0.000 1.198 293 A HN 0.758 nan 8.150 nan 0.000 0.484 294 F N 1.765 121.572 119.950 -0.238 0.000 2.443 294 F HA 0.484 5.058 4.527 0.079 0.000 0.353 294 F C 1.407 176.712 175.800 -0.826 0.000 1.101 294 F CA 0.803 58.435 58.000 -0.613 0.000 1.226 294 F CB 1.650 40.094 39.000 -0.926 0.000 1.140 294 F HN 0.657 nan 8.300 nan 0.000 0.557 295 T N -1.571 112.631 114.554 -0.585 0.000 2.887 295 T HA 0.267 4.666 4.350 0.083 0.000 0.292 295 T C 0.187 174.838 174.700 -0.081 0.000 1.087 295 T CA -0.888 61.003 62.100 -0.348 0.000 1.009 295 T CB 0.832 69.622 68.868 -0.130 0.000 1.203 295 T HN 0.602 nan 8.240 nan 0.000 0.518 296 W N 0.189 121.731 121.300 0.402 0.000 2.595 296 W HA 0.131 4.840 4.660 0.082 0.000 0.257 296 W C 1.068 177.676 176.519 0.150 0.000 1.267 296 W CA -0.034 57.563 57.345 0.420 0.000 1.300 296 W CB 0.140 29.796 29.460 0.328 0.000 1.120 296 W HN 0.652 nan 8.180 nan 0.000 0.618 297 D N -0.087 120.421 120.400 0.180 0.000 2.336 297 D HA 0.252 4.942 4.640 0.083 0.000 0.228 297 D C 1.121 177.251 176.300 -0.283 0.000 1.120 297 D CA 0.937 54.917 54.000 -0.033 0.000 0.839 297 D CB -0.026 40.780 40.800 0.009 0.000 0.932 297 D HN 0.116 nan 8.370 nan 0.000 0.509 298 G N 2.211 110.665 108.800 -0.577 0.000 2.661 298 G HA2 -0.156 3.854 3.960 0.083 0.000 0.685 298 G HA3 -0.156 3.854 3.960 0.083 0.000 0.685 298 G C -3.006 171.561 174.900 -0.555 0.000 1.298 298 G CA -1.170 43.317 45.100 -1.021 0.000 0.855 298 G HN -0.098 nan 8.290 nan 0.000 0.560 299 P HA 0.555 nan 4.420 nan 0.000 0.275 299 P C 0.172 177.283 177.300 -0.315 0.000 1.228 299 P CA -0.147 62.676 63.100 -0.461 0.000 0.786 299 P CB 0.830 32.235 31.700 -0.491 0.000 0.927 300 I N -1.420 118.962 120.570 -0.313 0.000 2.740 300 I HA 0.562 4.782 4.170 0.083 0.000 0.303 300 I C -0.506 175.497 176.117 -0.190 0.000 1.044 300 I CA -1.069 60.124 61.300 -0.178 0.000 1.064 300 I CB 2.385 40.260 38.000 -0.208 0.000 1.249 300 I HN 0.090 nan 8.210 nan 0.000 0.433 301 N N 3.659 122.341 118.700 -0.029 0.000 2.501 301 N HA 0.234 5.024 4.740 0.083 0.000 0.245 301 N C 0.351 175.895 175.510 0.057 0.000 0.974 301 N CA -0.381 52.653 53.050 -0.027 0.000 0.941 301 N CB 1.635 40.127 38.487 0.009 0.000 1.122 301 N HN 0.838 nan 8.380 nan 0.000 0.507 302 I N 4.258 124.756 120.570 -0.119 0.000 2.700 302 I HA -0.101 4.119 4.170 0.083 0.000 0.261 302 I C 1.995 178.243 176.117 0.219 0.000 1.219 302 I CA 1.061 62.286 61.300 -0.126 0.000 1.463 302 I CB 0.028 37.895 38.000 -0.222 0.000 1.092 302 I HN 0.484 nan 8.210 nan 0.000 0.452 303 R N 0.280 120.859 120.500 0.133 0.000 2.189 303 R HA -0.072 4.318 4.340 0.083 0.000 0.223 303 R C 1.000 177.484 176.300 0.307 0.000 1.092 303 R CA 0.106 56.272 56.100 0.111 0.000 0.989 303 R CB -0.527 29.772 30.300 -0.003 0.000 0.876 303 R HN 0.373 nan 8.270 nan 0.000 0.457 304 N N 0.958 119.865 118.700 0.347 0.000 2.412 304 N HA -0.079 4.711 4.740 0.083 0.000 0.254 304 N C 0.685 176.301 175.510 0.176 0.000 1.232 304 N CA 0.377 53.551 53.050 0.207 0.000 0.880 304 N CB 1.144 39.696 38.487 0.109 0.000 1.076 304 N HN 0.121 nan 8.380 nan 0.000 0.458 305 A N 4.779 127.642 122.820 0.073 0.000 2.076 305 A HA -0.193 4.176 4.320 0.083 0.000 0.220 305 A C 2.035 179.488 177.584 -0.217 0.000 1.160 305 A CA 1.405 53.433 52.037 -0.014 0.000 0.653 305 A CB -0.360 18.642 19.000 0.002 0.000 0.801 305 A HN 0.901 nan 8.150 nan 0.000 0.455 306 R N -1.665 118.630 120.500 -0.341 0.000 2.237 306 R HA -0.039 4.350 4.340 0.083 0.000 0.219 306 R C 0.584 176.547 176.300 -0.563 0.000 1.080 306 R CA 1.411 57.224 56.100 -0.478 0.000 0.995 306 R CB -0.472 29.463 30.300 -0.608 0.000 0.875 306 R HN 0.389 nan 8.270 nan 0.000 0.462 307 F N 1.568 121.384 119.950 -0.223 0.000 2.765 307 F HA 0.166 4.745 4.527 0.086 0.000 0.302 307 F C 2.209 177.758 175.800 -0.418 0.000 1.111 307 F CA 0.295 58.148 58.000 -0.244 0.000 1.359 307 F CB 0.409 39.328 39.000 -0.136 0.000 1.097 307 F HN 0.127 nan 8.300 nan 0.000 0.577 308 S N -0.223 115.174 115.700 -0.505 0.000 2.447 308 S HA -0.129 4.391 4.470 0.083 0.000 0.233 308 S C 1.083 175.618 174.600 -0.109 0.000 1.006 308 S CA 1.155 59.072 58.200 -0.471 0.000 0.957 308 S CB -0.337 62.687 63.200 -0.293 0.000 0.773 308 S HN 0.544 nan 8.310 nan 0.000 0.507 309 E N 0.604 120.762 120.200 -0.071 0.000 2.887 309 E HA 0.193 4.593 4.350 0.083 0.000 0.206 309 E C -1.153 175.456 176.600 0.014 0.000 0.983 309 E CA -0.272 56.123 56.400 -0.010 0.000 1.141 309 E CB 0.400 30.090 29.700 -0.017 0.000 1.061 309 E HN 0.299 nan 8.360 nan 0.000 0.468 310 D N 1.365 121.789 120.400 0.041 0.000 2.365 310 D HA 0.092 4.781 4.640 0.083 0.000 0.237 310 D C 0.712 177.063 176.300 0.085 0.000 1.190 310 D CA -0.076 53.972 54.000 0.080 0.000 0.867 310 D CB 0.905 41.809 40.800 0.174 0.000 1.050 310 D HN 0.184 nan 8.370 nan 0.000 0.491 311 L N 3.005 124.266 121.223 0.063 0.000 2.599 311 L HA 0.065 4.455 4.340 0.083 0.000 0.230 311 L C 1.313 178.218 176.870 0.058 0.000 1.141 311 L CA 0.265 55.141 54.840 0.061 0.000 0.877 311 L CB -0.061 42.023 42.059 0.040 0.000 1.009 311 L HN 0.137 nan 8.230 nan 0.000 0.447 312 K N 1.263 121.698 120.400 0.058 0.000 2.219 312 K HA 0.163 4.532 4.320 0.083 0.000 0.258 312 K C -2.126 174.497 176.600 0.039 0.000 1.008 312 K CA -1.638 54.677 56.287 0.047 0.000 0.928 312 K CB 0.141 32.671 32.500 0.050 0.000 0.983 312 K HN -0.157 nan 8.250 nan 0.000 0.484 313 P HA -0.005 nan 4.420 nan 0.000 0.273 313 P C 0.751 178.016 177.300 -0.060 0.000 1.250 313 P CA -0.098 63.009 63.100 0.011 0.000 0.793 313 P CB 0.545 32.262 31.700 0.028 0.000 1.011 314 L N -1.023 120.107 121.223 -0.156 0.000 2.021 314 L HA -0.136 4.254 4.340 0.083 0.000 0.215 314 L C 1.448 178.183 176.870 -0.225 0.000 1.074 314 L CA 1.778 56.423 54.840 -0.325 0.000 0.760 314 L CB -0.473 41.185 42.059 -0.669 0.000 0.889 314 L HN 0.519 nan 8.230 nan 0.000 0.433 315 D N -1.672 118.663 120.400 -0.108 0.000 2.819 315 D HA 0.099 4.788 4.640 0.083 0.000 0.232 315 D C 0.658 177.026 176.300 0.113 0.000 1.160 315 D CA 0.277 54.315 54.000 0.062 0.000 0.858 315 D CB 2.008 42.934 40.800 0.209 0.000 1.610 315 D HN -0.020 nan 8.370 nan 0.000 0.481 316 S N 2.437 118.219 115.700 0.136 0.000 2.447 316 S HA -0.104 4.415 4.470 0.083 0.000 0.233 316 S C 1.058 175.723 174.600 0.108 0.000 1.006 316 S CA 0.933 59.200 58.200 0.111 0.000 0.957 316 S CB 0.022 63.286 63.200 0.107 0.000 0.773 316 S HN 0.609 nan 8.310 nan 0.000 0.507 317 E N -0.444 119.857 120.200 0.169 0.000 2.465 317 E HA 0.219 4.619 4.350 0.083 0.000 0.209 317 E C 0.349 176.885 176.600 -0.106 0.000 0.951 317 E CA -0.306 56.134 56.400 0.066 0.000 0.997 317 E CB 0.631 30.407 29.700 0.126 0.000 1.025 317 E HN 0.495 nan 8.360 nan 0.000 0.500 318 C N 2.674 122.042 119.300 0.113 0.000 2.538 318 C HA -0.054 4.455 4.460 0.083 0.000 0.408 318 C C 1.402 176.328 174.990 -0.108 0.000 1.421 318 C CA -0.067 59.014 59.018 0.105 0.000 1.642 318 C CB -0.329 27.620 27.740 0.348 0.000 2.553 318 C HN 0.443 nan 8.230 nan 0.000 0.604 319 H N 4.104 123.307 119.070 0.223 0.000 2.524 319 H HA 0.106 4.709 4.556 0.079 0.000 0.280 319 H C 1.351 176.771 175.328 0.154 0.000 1.018 319 H CA 0.530 56.672 56.048 0.158 0.000 1.165 319 H CB -0.772 29.063 29.762 0.121 0.000 1.411 319 H HN 0.882 nan 8.280 nan 0.000 0.569 320 C N -0.109 119.343 119.300 0.253 0.000 2.580 320 C HA 0.585 5.095 4.460 0.083 0.000 0.371 320 C C 2.234 177.351 174.990 0.212 0.000 1.308 320 C CA -0.034 59.126 59.018 0.236 0.000 2.428 320 C CB 0.790 28.685 27.740 0.258 0.000 2.529 320 C HN 0.431 nan 8.230 nan 0.000 0.657 321 A N 1.761 124.702 122.820 0.201 0.000 2.019 321 A HA 0.014 4.383 4.320 0.083 0.000 0.219 321 A C 2.015 179.749 177.584 0.250 0.000 1.164 321 A CA 1.991 54.138 52.037 0.183 0.000 0.644 321 A CB -0.792 18.323 19.000 0.192 0.000 0.805 321 A HN 1.006 nan 8.150 nan 0.000 0.449 322 V N -1.096 119.026 119.914 0.345 0.000 2.307 322 V HA -0.287 3.883 4.120 0.083 0.000 0.245 322 V C 2.517 178.811 176.094 0.334 0.000 1.045 322 V CA 2.035 64.624 62.300 0.482 0.000 1.024 322 V CB -1.086 30.961 31.823 0.373 0.000 0.651 322 V HN 0.682 nan 8.190 nan 0.000 0.449 323 C N -0.045 119.391 119.300 0.227 0.000 2.448 323 C HA -0.051 4.459 4.460 0.083 0.000 0.280 323 C C 3.266 178.306 174.990 0.084 0.000 1.398 323 C CA 1.010 60.111 59.018 0.139 0.000 1.774 323 C CB -1.382 26.444 27.740 0.144 0.000 1.888 323 C HN 0.728 nan 8.230 nan 0.000 0.519 324 Q N 0.426 120.266 119.800 0.067 0.000 2.297 324 Q HA -0.110 4.280 4.340 0.083 0.000 0.204 324 Q C 1.889 177.818 176.000 -0.119 0.000 0.962 324 Q CA 2.027 57.826 55.803 -0.007 0.000 0.879 324 Q CB -0.222 28.516 28.738 0.001 0.000 0.947 324 Q HN 0.642 nan 8.270 nan 0.000 0.462 325 K N -1.962 118.304 120.400 -0.225 0.000 2.511 325 K HA 0.171 4.541 4.320 0.083 0.000 0.209 325 K C -0.768 175.450 176.600 -0.637 0.000 1.301 325 K CA -0.043 55.888 56.287 -0.593 0.000 0.967 325 K CB 0.802 32.566 32.500 -1.227 0.000 1.109 325 K HN 0.519 nan 8.250 nan 0.000 0.561 326 W N 1.557 122.887 121.300 0.050 0.000 2.864 326 W HA 0.417 5.099 4.660 0.038 0.000 0.343 326 W C -0.058 176.505 176.519 0.074 0.000 1.109 326 W CA -0.967 56.424 57.345 0.077 0.000 1.192 326 W CB 1.343 30.916 29.460 0.187 0.000 1.426 326 W HN -0.034 nan 8.180 nan 0.000 0.529 327 S N 0.785 116.680 115.700 0.326 0.000 2.652 327 S HA 0.384 4.904 4.470 0.083 0.000 0.270 327 S C 1.028 175.744 174.600 0.193 0.000 1.243 327 S CA -0.510 57.812 58.200 0.204 0.000 0.999 327 S CB 1.977 65.279 63.200 0.170 0.000 0.973 327 S HN 0.490 nan 8.310 nan 0.000 0.544 328 R N 0.835 121.392 120.500 0.094 0.000 2.103 328 R HA -0.144 4.245 4.340 0.083 0.000 0.242 328 R C 2.565 178.944 176.300 0.132 0.000 1.142 328 R CA 1.637 57.758 56.100 0.035 0.000 0.960 328 R CB -1.092 29.199 30.300 -0.015 0.000 0.858 328 R HN 0.839 nan 8.270 nan 0.000 0.439 329 A N 0.283 123.202 122.820 0.166 0.000 1.908 329 A HA -0.233 4.136 4.320 0.083 0.000 0.218 329 A C 2.000 179.757 177.584 0.289 0.000 1.181 329 A CA 1.378 53.531 52.037 0.192 0.000 0.627 329 A CB -0.712 18.375 19.000 0.144 0.000 0.818 329 A HN 0.465 nan 8.150 nan 0.000 0.445 330 Y N 0.426 120.823 120.300 0.161 0.000 2.200 330 Y HA -0.112 4.482 4.550 0.074 0.000 0.290 330 Y C 1.970 177.960 175.900 0.150 0.000 1.137 330 Y CA 1.501 59.707 58.100 0.177 0.000 1.163 330 Y CB -0.296 38.279 38.460 0.191 0.000 0.988 330 Y HN 0.265 nan 8.280 nan 0.000 0.518 331 I N -0.587 119.990 120.570 0.012 0.000 2.315 331 I HA -0.301 3.919 4.170 0.083 0.000 0.248 331 I C 2.413 178.465 176.117 -0.108 0.000 1.117 331 I CA 1.668 62.874 61.300 -0.157 0.000 1.404 331 I CB -0.620 37.328 38.000 -0.087 0.000 1.071 331 I HN 0.297 nan 8.210 nan 0.000 0.419 332 H N 0.592 119.624 119.070 -0.064 0.000 2.289 332 H HA -0.331 4.274 4.556 0.082 0.000 0.296 332 H C 2.392 177.704 175.328 -0.028 0.000 1.091 332 H CA 2.582 58.620 56.048 -0.016 0.000 1.274 332 H CB -0.257 29.557 29.762 0.086 0.000 1.364 332 H HN 0.413 nan 8.280 nan 0.000 0.490 333 H N -0.115 118.933 119.070 -0.036 0.000 2.319 333 H HA -0.117 4.487 4.556 0.081 0.000 0.299 333 H C 2.277 177.470 175.328 -0.225 0.000 1.092 333 H CA 2.242 58.224 56.048 -0.110 0.000 1.302 333 H CB -0.491 29.273 29.762 0.003 0.000 1.373 333 H HN 0.424 nan 8.280 nan 0.000 0.497 334 L N -0.220 120.682 121.223 -0.534 0.000 2.046 334 L HA -0.168 4.221 4.340 0.083 0.000 0.208 334 L C 2.424 179.040 176.870 -0.422 0.000 1.077 334 L CA 0.884 55.373 54.840 -0.586 0.000 0.747 334 L CB -0.372 41.357 42.059 -0.551 0.000 0.896 334 L HN 0.373 nan 8.230 nan 0.000 0.432 335 I N -0.378 119.991 120.570 -0.335 0.000 2.252 335 I HA -0.213 4.006 4.170 0.083 0.000 0.245 335 I C 2.721 178.680 176.117 -0.264 0.000 1.102 335 I CA 1.365 62.510 61.300 -0.258 0.000 1.385 335 I CB -1.011 36.864 38.000 -0.208 0.000 1.064 335 I HN 0.311 nan 8.210 nan 0.000 0.414 336 R N 0.762 121.064 120.500 -0.329 0.000 2.120 336 R HA -0.086 4.304 4.340 0.083 0.000 0.234 336 R C 2.032 178.190 176.300 -0.236 0.000 1.123 336 R CA 1.442 57.373 56.100 -0.283 0.000 0.975 336 R CB -0.289 29.805 30.300 -0.344 0.000 0.866 336 R HN 0.325 nan 8.270 nan 0.000 0.446 337 A N -0.050 122.581 122.820 -0.314 0.000 2.208 337 A HA 0.179 4.549 4.320 0.083 0.000 0.209 337 A C 1.335 178.798 177.584 -0.201 0.000 1.161 337 A CA 0.814 52.691 52.037 -0.266 0.000 0.782 337 A CB -0.042 18.707 19.000 -0.419 0.000 0.816 337 A HN 0.440 nan 8.150 nan 0.000 0.477 338 G N -0.367 108.316 108.800 -0.195 0.000 2.176 338 G HA2 -0.213 3.797 3.960 0.083 0.000 0.252 338 G HA3 -0.213 3.797 3.960 0.083 0.000 0.252 338 G C -0.207 174.605 174.900 -0.146 0.000 1.024 338 G CA 0.296 45.308 45.100 -0.147 0.000 0.755 338 G HN 0.492 nan 8.290 nan 0.000 0.507 339 E N -0.636 119.448 120.200 -0.193 0.000 2.313 339 E HA 0.363 4.763 4.350 0.083 0.000 0.276 339 E C 1.809 178.318 176.600 -0.152 0.000 1.031 339 E CA -0.609 55.689 56.400 -0.170 0.000 0.857 339 E CB 0.797 30.367 29.700 -0.216 0.000 1.040 339 E HN 0.282 nan 8.360 nan 0.000 0.408 340 I N 2.146 122.648 120.570 -0.113 0.000 2.264 340 I HA -0.305 3.915 4.170 0.083 0.000 0.248 340 I C 2.227 178.273 176.117 -0.119 0.000 1.111 340 I CA 0.760 62.001 61.300 -0.099 0.000 1.382 340 I CB -0.173 37.785 38.000 -0.070 0.000 1.060 340 I HN 0.411 nan 8.210 nan 0.000 0.418 341 L N 1.107 122.247 121.223 -0.138 0.000 2.191 341 L HA -0.096 4.294 4.340 0.083 0.000 0.212 341 L C 2.271 179.004 176.870 -0.229 0.000 1.103 341 L CA 1.972 56.707 54.840 -0.175 0.000 0.769 341 L CB -1.062 40.890 42.059 -0.178 0.000 0.908 341 L HN 0.188 nan 8.230 nan 0.000 0.438 342 G N -1.091 107.563 108.800 -0.244 0.000 2.418 342 G HA2 -0.256 3.753 3.960 0.083 0.000 0.217 342 G HA3 -0.256 3.753 3.960 0.083 0.000 0.217 342 G C 1.617 176.416 174.900 -0.169 0.000 1.158 342 G CA 0.738 45.691 45.100 -0.244 0.000 0.771 342 G HN 0.604 nan 8.290 nan 0.000 0.545 343 A N 0.600 123.338 122.820 -0.136 0.000 1.902 343 A HA 0.007 4.376 4.320 0.083 0.000 0.217 343 A C 2.473 180.010 177.584 -0.080 0.000 1.181 343 A CA 1.882 53.861 52.037 -0.096 0.000 0.623 343 A CB -0.369 18.582 19.000 -0.081 0.000 0.818 343 A HN 0.391 nan 8.150 nan 0.000 0.443 344 M N -0.626 118.919 119.600 -0.091 0.000 2.086 344 M HA -0.120 4.410 4.480 0.083 0.000 0.261 344 M C 2.123 178.387 176.300 -0.059 0.000 1.067 344 M CA 1.517 56.776 55.300 -0.069 0.000 1.116 344 M CB -0.502 32.048 32.600 -0.083 0.000 1.348 344 M HN 0.368 nan 8.290 nan 0.000 0.407 345 L N -0.765 120.392 121.223 -0.110 0.000 2.056 345 L HA -0.186 4.204 4.340 0.083 0.000 0.207 345 L C 2.687 179.562 176.870 0.008 0.000 1.078 345 L CA 0.780 55.571 54.840 -0.081 0.000 0.749 345 L CB -0.596 41.340 42.059 -0.204 0.000 0.901 345 L HN 0.379 nan 8.230 nan 0.000 0.433 346 M N -0.627 118.956 119.600 -0.029 0.000 2.117 346 M HA -0.153 4.376 4.480 0.083 0.000 0.262 346 M C 2.323 178.664 176.300 0.067 0.000 1.065 346 M CA 1.824 57.133 55.300 0.014 0.000 1.114 346 M CB -1.289 31.286 32.600 -0.041 0.000 1.361 346 M HN 0.248 nan 8.290 nan 0.000 0.408 347 T N -0.145 114.426 114.554 0.028 0.000 2.777 347 T HA -0.155 4.244 4.350 0.083 0.000 0.266 347 T C 1.755 176.485 174.700 0.050 0.000 1.040 347 T CA 1.520 63.635 62.100 0.026 0.000 1.141 347 T CB -0.160 68.706 68.868 -0.004 0.000 0.868 347 T HN 0.474 nan 8.240 nan 0.000 0.444 348 E N 0.278 120.520 120.200 0.070 0.000 2.051 348 E HA -0.263 4.137 4.350 0.083 0.000 0.192 348 E C 2.094 178.771 176.600 0.129 0.000 0.991 348 E CA 1.433 57.891 56.400 0.097 0.000 0.799 348 E CB -0.145 29.624 29.700 0.115 0.000 0.748 348 E HN 0.669 nan 8.360 nan 0.000 0.449 349 H N 0.467 119.594 119.070 0.095 0.000 2.319 349 H HA -0.083 4.520 4.556 0.078 0.000 0.299 349 H C 1.868 177.286 175.328 0.150 0.000 1.092 349 H CA 2.355 58.476 56.048 0.121 0.000 1.302 349 H CB -0.115 29.699 29.762 0.086 0.000 1.373 349 H HN 0.133 nan 8.280 nan 0.000 0.497 350 N N 0.200 118.885 118.700 -0.024 0.000 2.188 350 N HA -0.101 4.688 4.740 0.083 0.000 0.184 350 N C 1.883 177.387 175.510 -0.011 0.000 1.018 350 N CA 1.142 54.191 53.050 -0.002 0.000 0.858 350 N CB -0.093 38.484 38.487 0.151 0.000 0.989 350 N HN 0.381 nan 8.380 nan 0.000 0.426 351 I N 1.007 121.566 120.570 -0.019 0.000 2.252 351 I HA -0.111 4.108 4.170 0.083 0.000 0.245 351 I C 2.174 178.324 176.117 0.055 0.000 1.102 351 I CA 0.605 61.907 61.300 0.003 0.000 1.385 351 I CB -1.328 36.691 38.000 0.032 0.000 1.064 351 I HN 0.004 nan 8.210 nan 0.000 0.414 352 A N 0.543 123.390 122.820 0.044 0.000 1.933 352 A HA -0.256 4.114 4.320 0.083 0.000 0.218 352 A C 2.302 179.909 177.584 0.038 0.000 1.175 352 A CA 1.248 53.323 52.037 0.064 0.000 0.628 352 A CB -1.037 18.018 19.000 0.091 0.000 0.814 352 A HN 0.375 nan 8.150 nan 0.000 0.444 353 F N -0.741 119.087 119.950 -0.204 0.000 2.069 353 F HA -0.230 4.344 4.527 0.078 0.000 0.298 353 F C 2.145 177.834 175.800 -0.186 0.000 1.113 353 F CA 2.014 59.865 58.000 -0.247 0.000 1.214 353 F CB -0.428 38.324 39.000 -0.412 0.000 0.978 353 F HN 0.295 nan 8.300 nan 0.000 0.474 354 Y N 0.802 120.980 120.300 -0.204 0.000 2.165 354 Y HA -0.275 4.324 4.550 0.082 0.000 0.286 354 Y C 2.630 178.359 175.900 -0.284 0.000 1.155 354 Y CA 1.872 59.725 58.100 -0.412 0.000 1.164 354 Y CB -0.850 37.183 38.460 -0.711 0.000 0.978 354 Y HN 0.161 nan 8.280 nan 0.000 0.513 355 Q N -0.048 119.763 119.800 0.018 0.000 2.119 355 Q HA -0.191 4.199 4.340 0.083 0.000 0.201 355 Q C 2.139 178.132 176.000 -0.010 0.000 0.972 355 Q CA 1.341 57.173 55.803 0.048 0.000 0.847 355 Q CB -0.437 28.361 28.738 0.100 0.000 0.903 355 Q HN 0.630 nan 8.270 nan 0.000 0.433 356 Q N 0.162 119.942 119.800 -0.033 0.000 2.124 356 Q HA -0.134 4.255 4.340 0.083 0.000 0.202 356 Q C 2.113 178.105 176.000 -0.012 0.000 0.977 356 Q CA 0.872 56.687 55.803 0.020 0.000 0.850 356 Q CB -0.142 28.672 28.738 0.128 0.000 0.901 356 Q HN 0.198 nan 8.270 nan 0.000 0.429 357 L N 0.094 121.220 121.223 -0.162 0.000 2.017 357 L HA -0.201 4.189 4.340 0.083 0.000 0.208 357 L C 1.991 178.758 176.870 -0.172 0.000 1.073 357 L CA 1.731 56.486 54.840 -0.141 0.000 0.745 357 L CB -0.314 41.456 42.059 -0.481 0.000 0.894 357 L HN 0.214 nan 8.230 nan 0.000 0.432 358 M N -0.992 118.513 119.600 -0.157 0.000 2.159 358 M HA -0.166 4.363 4.480 0.083 0.000 0.263 358 M C 2.333 178.567 176.300 -0.111 0.000 1.063 358 M CA 1.560 56.797 55.300 -0.104 0.000 1.110 358 M CB -1.476 31.127 32.600 0.005 0.000 1.374 358 M HN 0.408 nan 8.290 nan 0.000 0.411 359 Q N 0.958 120.705 119.800 -0.089 0.000 2.079 359 Q HA -0.097 4.293 4.340 0.083 0.000 0.200 359 Q C 1.868 177.761 176.000 -0.179 0.000 0.974 359 Q CA 1.762 57.508 55.803 -0.096 0.000 0.840 359 Q CB -0.074 28.635 28.738 -0.048 0.000 0.898 359 Q HN 0.468 nan 8.270 nan 0.000 0.430 360 K N -0.372 119.878 120.400 -0.250 0.000 2.097 360 K HA -0.052 4.318 4.320 0.083 0.000 0.205 360 K C 2.056 178.247 176.600 -0.683 0.000 1.050 360 K CA 1.285 57.288 56.287 -0.474 0.000 0.938 360 K CB -0.112 32.038 32.500 -0.583 0.000 0.718 360 K HN 0.263 nan 8.250 nan 0.000 0.442 361 I N 0.859 121.104 120.570 -0.542 0.000 2.142 361 I HA -0.290 3.929 4.170 0.083 0.000 0.240 361 I C 2.422 178.326 176.117 -0.356 0.000 1.078 361 I CA 1.298 62.339 61.300 -0.431 0.000 1.343 361 I CB -0.217 37.615 38.000 -0.281 0.000 1.046 361 I HN 0.130 nan 8.210 nan 0.000 0.405 362 R N 0.636 120.985 120.500 -0.252 0.000 2.083 362 R HA -0.191 4.199 4.340 0.083 0.000 0.237 362 R C 1.958 178.160 176.300 -0.164 0.000 1.137 362 R CA 1.849 57.839 56.100 -0.183 0.000 0.951 362 R CB -0.500 29.732 30.300 -0.114 0.000 0.851 362 R HN 0.375 nan 8.270 nan 0.000 0.434 363 D N 0.100 120.399 120.400 -0.169 0.000 2.117 363 D HA -0.125 4.564 4.640 0.083 0.000 0.197 363 D C 2.080 178.309 176.300 -0.118 0.000 0.987 363 D CA 1.817 55.739 54.000 -0.131 0.000 0.829 363 D CB -0.275 40.446 40.800 -0.132 0.000 0.961 363 D HN 0.229 nan 8.370 nan 0.000 0.460 364 S N 0.254 115.860 115.700 -0.156 0.000 2.383 364 S HA -0.093 4.426 4.470 0.083 0.000 0.227 364 S C 2.246 176.863 174.600 0.028 0.000 1.026 364 S CA 0.487 58.661 58.200 -0.042 0.000 0.981 364 S CB -0.594 62.594 63.200 -0.018 0.000 0.818 364 S HN 0.236 nan 8.310 nan 0.000 0.472 365 I N 1.961 122.499 120.570 -0.053 0.000 2.252 365 I HA -0.134 4.086 4.170 0.083 0.000 0.245 365 I C 2.704 178.802 176.117 -0.031 0.000 1.102 365 I CA 1.252 62.524 61.300 -0.046 0.000 1.385 365 I CB -0.576 37.305 38.000 -0.199 0.000 1.064 365 I HN 0.294 nan 8.210 nan 0.000 0.414 366 S N 0.202 115.867 115.700 -0.057 0.000 2.400 366 S HA -0.189 4.331 4.470 0.083 0.000 0.232 366 S C 1.614 176.200 174.600 -0.024 0.000 1.025 366 S CA 1.304 59.477 58.200 -0.045 0.000 0.993 366 S CB -0.289 62.878 63.200 -0.056 0.000 0.808 366 S HN 0.498 nan 8.310 nan 0.000 0.478 367 E N -0.142 120.050 120.200 -0.014 0.000 2.474 367 E HA 0.260 4.659 4.350 0.083 0.000 0.195 367 E C 1.010 177.622 176.600 0.021 0.000 1.039 367 E CA 0.141 56.541 56.400 0.000 0.000 0.881 367 E CB 0.269 29.967 29.700 -0.004 0.000 0.970 367 E HN 0.484 nan 8.360 nan 0.000 0.486 368 G N 2.981 111.802 108.800 0.036 0.000 2.176 368 G HA2 -0.343 3.666 3.960 0.083 0.000 0.252 368 G HA3 -0.343 3.666 3.960 0.083 0.000 0.252 368 G C 0.571 175.517 174.900 0.076 0.000 1.024 368 G CA 0.686 45.818 45.100 0.054 0.000 0.755 368 G HN 0.421 nan 8.290 nan 0.000 0.507 369 R N -1.529 119.033 120.500 0.103 0.000 2.668 369 R HA 0.461 4.850 4.340 0.083 0.000 0.435 369 R C 1.228 177.641 176.300 0.188 0.000 1.059 369 R CA -0.198 55.970 56.100 0.113 0.000 1.073 369 R CB -0.253 30.098 30.300 0.083 0.000 1.401 369 R HN 0.240 nan 8.270 nan 0.000 0.590 370 F N 1.489 121.477 119.950 0.065 0.000 2.206 370 F HA 0.009 4.586 4.527 0.082 0.000 0.298 370 F C 2.180 178.070 175.800 0.150 0.000 1.090 370 F CA 1.498 59.567 58.000 0.114 0.000 1.323 370 F CB 0.008 39.043 39.000 0.059 0.000 1.028 370 F HN 0.168 nan 8.300 nan 0.000 0.492 371 S N -0.371 115.258 115.700 -0.119 0.000 2.382 371 S HA -0.250 4.269 4.470 0.083 0.000 0.228 371 S C 2.071 176.585 174.600 -0.144 0.000 1.027 371 S CA 1.490 59.552 58.200 -0.230 0.000 0.991 371 S CB -0.451 62.696 63.200 -0.088 0.000 0.823 371 S HN 0.571 nan 8.310 nan 0.000 0.469 372 Q N 0.283 120.063 119.800 -0.034 0.000 2.084 372 Q HA -0.066 4.323 4.340 0.083 0.000 0.202 372 Q C 1.728 177.728 176.000 -0.001 0.000 0.978 372 Q CA 1.913 57.712 55.803 -0.007 0.000 0.844 372 Q CB -0.753 28.004 28.738 0.031 0.000 0.898 372 Q HN 0.648 nan 8.270 nan 0.000 0.426 373 F N 0.276 120.185 119.950 -0.068 0.000 2.126 373 F HA -0.151 4.426 4.527 0.082 0.000 0.299 373 F C 1.879 177.657 175.800 -0.038 0.000 1.096 373 F CA 1.740 59.723 58.000 -0.029 0.000 1.255 373 F CB -0.729 38.295 39.000 0.041 0.000 0.997 373 F HN 0.135 nan 8.300 nan 0.000 0.479 374 A N -0.025 122.606 122.820 -0.315 0.000 1.902 374 A HA -0.261 4.108 4.320 0.083 0.000 0.217 374 A C 2.282 179.760 177.584 -0.176 0.000 1.181 374 A CA 1.764 53.595 52.037 -0.343 0.000 0.623 374 A CB -1.101 17.619 19.000 -0.466 0.000 0.818 374 A HN 0.640 nan 8.150 nan 0.000 0.443 375 Q N -0.480 119.231 119.800 -0.148 0.000 2.084 375 Q HA -0.228 4.161 4.340 0.083 0.000 0.202 375 Q C 1.270 177.226 176.000 -0.074 0.000 0.978 375 Q CA 1.823 57.583 55.803 -0.070 0.000 0.844 375 Q CB -0.181 28.524 28.738 -0.056 0.000 0.898 375 Q HN 0.598 nan 8.270 nan 0.000 0.426 376 D N 0.053 120.381 120.400 -0.120 0.000 2.117 376 D HA -0.166 4.523 4.640 0.083 0.000 0.197 376 D C 1.558 177.760 176.300 -0.163 0.000 0.987 376 D CA 0.991 54.919 54.000 -0.121 0.000 0.829 376 D CB -0.475 40.261 40.800 -0.108 0.000 0.961 376 D HN 0.299 nan 8.370 nan 0.000 0.460 377 F N 1.984 121.675 119.950 -0.432 0.000 2.069 377 F HA -0.172 4.404 4.527 0.082 0.000 0.298 377 F C 2.342 178.070 175.800 -0.120 0.000 1.113 377 F CA 1.576 59.348 58.000 -0.379 0.000 1.214 377 F CB -0.106 38.459 39.000 -0.725 0.000 0.978 377 F HN -0.220 nan 8.300 nan 0.000 0.474 378 R N 0.256 120.647 120.500 -0.182 0.000 2.081 378 R HA -0.129 4.261 4.340 0.083 0.000 0.235 378 R C 2.482 178.789 176.300 0.012 0.000 1.131 378 R CA 1.243 57.308 56.100 -0.057 0.000 0.960 378 R CB -0.935 29.513 30.300 0.246 0.000 0.856 378 R HN 0.450 nan 8.270 nan 0.000 0.436 379 A N 1.008 123.822 122.820 -0.009 0.000 1.940 379 A HA -0.210 4.160 4.320 0.083 0.000 0.219 379 A C 2.125 179.704 177.584 -0.008 0.000 1.176 379 A CA 1.555 53.605 52.037 0.021 0.000 0.631 379 A CB -0.393 18.606 19.000 -0.001 0.000 0.814 379 A HN 0.246 nan 8.150 nan 0.000 0.446 380 R N -2.677 117.774 120.500 -0.081 0.000 2.100 380 R HA -0.034 4.355 4.340 0.083 0.000 0.220 380 R C 1.982 178.220 176.300 -0.103 0.000 1.091 380 R CA 1.066 57.129 56.100 -0.062 0.000 0.986 380 R CB -0.378 29.900 30.300 -0.037 0.000 0.888 380 R HN 0.551 nan 8.270 nan 0.000 0.444 381 Y N -0.129 119.895 120.300 -0.459 0.000 2.352 381 Y HA 0.011 4.609 4.550 0.081 0.000 0.292 381 Y C -0.193 175.401 175.900 -0.510 0.000 1.136 381 Y CA 0.841 58.570 58.100 -0.620 0.000 1.227 381 Y CB 0.183 37.901 38.460 -1.237 0.000 0.991 381 Y HN -0.103 nan 8.280 nan 0.000 0.545 382 F N 0.000 119.927 119.950 -0.038 0.000 2.286 382 F HA 0.000 4.577 4.527 0.084 0.000 0.279 382 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 382 F CB 0.000 39.011 39.000 0.019 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574