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 1n2v_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.311 176.300 0.019 0.000 0.893 11 R CA 0.000 56.102 56.100 0.003 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 12 P HA 0.201 nan 4.420 nan 0.000 0.279 12 P C -0.264 177.089 177.300 0.088 0.000 1.276 12 P CA -0.556 62.576 63.100 0.054 0.000 0.801 12 P CB 1.072 32.803 31.700 0.053 0.000 1.127 13 R N -0.235 120.341 120.500 0.126 0.000 2.091 13 R HA -0.062 4.329 4.340 0.086 0.000 0.238 13 R C -0.309 176.169 176.300 0.297 0.000 1.136 13 R CA 1.207 57.415 56.100 0.180 0.000 0.959 13 R CB -0.130 30.280 30.300 0.184 0.000 0.856 13 R HN 0.523 nan 8.270 nan 0.000 0.437 14 F N -0.550 119.457 119.950 0.095 0.000 2.670 14 F HA 0.286 4.864 4.527 0.085 0.000 0.332 14 F C -1.679 174.192 175.800 0.117 0.000 1.179 14 F CA -0.569 57.501 58.000 0.116 0.000 1.076 14 F CB 1.946 41.030 39.000 0.141 0.000 1.322 14 F HN -0.146 nan 8.300 nan 0.000 0.515 15 S N 6.799 122.273 115.700 -0.378 0.000 2.737 15 S HA 0.491 5.013 4.470 0.086 0.000 0.269 15 S C -1.903 172.535 174.600 -0.271 0.000 1.150 15 S CA -0.359 57.719 58.200 -0.204 0.000 1.077 15 S CB 0.365 63.522 63.200 -0.071 0.000 1.075 15 S HN 0.560 nan 8.310 nan 0.000 0.476 16 F N 5.612 125.345 119.950 -0.360 0.000 2.405 16 F HA 0.719 5.297 4.527 0.085 0.000 0.355 16 F C -0.074 175.656 175.800 -0.116 0.000 1.121 16 F CA -0.666 57.184 58.000 -0.250 0.000 1.112 16 F CB 1.347 40.260 39.000 -0.146 0.000 1.126 16 F HN 0.486 nan 8.300 nan 0.000 0.481 17 S N 6.773 122.119 115.700 -0.590 0.000 2.594 17 S HA 0.673 5.194 4.470 0.086 0.000 0.296 17 S C -0.836 173.358 174.600 -0.676 0.000 1.124 17 S CA -0.825 57.042 58.200 -0.555 0.000 1.011 17 S CB 1.075 64.117 63.200 -0.265 0.000 1.016 17 S HN 0.566 nan 8.310 nan 0.000 0.485 18 I N 3.165 123.362 120.570 -0.621 0.000 2.325 18 I HA 0.408 4.630 4.170 0.086 0.000 0.291 18 I C 1.140 177.118 176.117 -0.233 0.000 1.019 18 I CA -0.613 60.431 61.300 -0.427 0.000 1.302 18 I CB 1.441 39.238 38.000 -0.338 0.000 1.401 18 I HN 0.949 nan 8.210 nan 0.000 0.485 19 A N 5.346 128.063 122.820 -0.171 0.000 2.063 19 A HA 0.663 5.034 4.320 0.086 0.000 0.211 19 A C 0.909 178.441 177.584 -0.086 0.000 1.177 19 A CA 0.645 52.613 52.037 -0.115 0.000 0.759 19 A CB 0.245 19.188 19.000 -0.096 0.000 0.857 19 A HN 0.732 nan 8.150 nan 0.000 0.468 20 A N -0.796 121.974 122.820 -0.083 0.000 2.594 20 A HA 0.772 5.143 4.320 0.086 0.000 0.295 20 A C -0.641 176.910 177.584 -0.055 0.000 1.071 20 A CA -0.723 51.278 52.037 -0.061 0.000 0.685 20 A CB 1.147 20.115 19.000 -0.054 0.000 1.285 20 A HN 0.281 nan 8.150 nan 0.000 0.405 21 R N -0.001 120.479 120.500 -0.033 0.000 2.836 21 R HA 0.764 5.156 4.340 0.086 0.000 0.269 21 R C -1.372 174.932 176.300 0.007 0.000 1.010 21 R CA -0.714 55.375 56.100 -0.017 0.000 0.930 21 R CB 2.494 32.791 30.300 -0.006 0.000 1.218 21 R HN 0.782 nan 8.270 nan 0.000 0.473 22 E N 0.544 120.762 120.200 0.030 0.000 2.454 22 E HA 0.277 4.678 4.350 0.086 0.000 0.315 22 E C -0.215 176.443 176.600 0.097 0.000 0.907 22 E CA 0.270 56.714 56.400 0.074 0.000 0.797 22 E CB 1.063 30.837 29.700 0.123 0.000 1.396 22 E HN 0.815 nan 8.360 nan 0.000 0.389 23 G N 4.346 113.192 108.800 0.077 0.000 2.574 23 G HA2 -0.390 3.622 3.960 0.086 0.000 0.286 23 G HA3 -0.390 3.622 3.960 0.086 0.000 0.286 23 G C 0.588 175.530 174.900 0.070 0.000 1.212 23 G CA 0.475 45.621 45.100 0.077 0.000 0.979 23 G HN 0.559 nan 8.290 nan 0.000 0.557 24 K N 1.330 121.776 120.400 0.078 0.000 2.418 24 K HA 0.470 4.842 4.320 0.086 0.000 0.195 24 K C 1.425 178.069 176.600 0.074 0.000 1.035 24 K CA 0.555 56.885 56.287 0.072 0.000 1.003 24 K CB 0.140 32.678 32.500 0.064 0.000 0.793 24 K HN 0.795 nan 8.250 nan 0.000 0.494 25 A N 1.996 124.857 122.820 0.067 0.000 2.425 25 A HA 0.310 4.681 4.320 0.086 0.000 0.249 25 A C -0.317 177.243 177.584 -0.040 0.000 1.084 25 A CA -0.064 51.964 52.037 -0.016 0.000 0.781 25 A CB 0.256 19.179 19.000 -0.128 0.000 1.019 25 A HN 0.171 nan 8.150 nan 0.000 0.490 26 R N 0.125 120.593 120.500 -0.053 0.000 2.771 26 R HA 0.775 5.166 4.340 0.086 0.000 0.274 26 R C -0.662 175.605 176.300 -0.055 0.000 0.987 26 R CA -0.441 55.638 56.100 -0.034 0.000 0.908 26 R CB 2.067 32.386 30.300 0.031 0.000 1.213 26 R HN 0.657 nan 8.270 nan 0.000 0.468 27 T N -0.177 114.341 114.554 -0.061 0.000 2.952 27 T HA 0.803 5.204 4.350 0.086 0.000 0.305 27 T C -0.636 174.029 174.700 -0.058 0.000 1.064 27 T CA 0.068 62.134 62.100 -0.056 0.000 1.008 27 T CB 1.406 70.216 68.868 -0.097 0.000 1.078 27 T HN 0.773 nan 8.240 nan 0.000 0.459 28 G N 1.969 110.755 108.800 -0.024 0.000 2.474 28 G HA2 0.636 4.647 3.960 0.086 0.000 0.234 28 G HA3 0.636 4.647 3.960 0.086 0.000 0.234 28 G C -0.800 174.097 174.900 -0.005 0.000 1.204 28 G CA 0.126 45.182 45.100 -0.074 0.000 0.939 28 G HN 1.260 nan 8.290 nan 0.000 0.491 29 T N -1.888 112.652 114.554 -0.023 0.000 2.894 29 T HA 0.707 5.109 4.350 0.086 0.000 0.309 29 T C -1.166 173.586 174.700 0.086 0.000 1.208 29 T CA -0.580 61.541 62.100 0.036 0.000 1.016 29 T CB 1.846 70.702 68.868 -0.019 0.000 1.192 29 T HN 0.662 nan 8.240 nan 0.000 0.491 30 I N 1.619 122.230 120.570 0.069 0.000 2.389 30 I HA 0.376 4.597 4.170 0.086 0.000 0.288 30 I C 0.055 176.109 176.117 -0.104 0.000 0.999 30 I CA -0.710 60.561 61.300 -0.049 0.000 1.129 30 I CB 1.746 39.702 38.000 -0.073 0.000 1.288 30 I HN 0.661 nan 8.210 nan 0.000 0.444 31 E N 7.469 127.572 120.200 -0.162 0.000 2.174 31 E HA 0.595 4.996 4.350 0.086 0.000 0.282 31 E C -0.822 175.735 176.600 -0.072 0.000 0.992 31 E CA -0.435 55.912 56.400 -0.089 0.000 0.803 31 E CB 1.885 31.545 29.700 -0.066 0.000 1.090 31 E HN 0.471 nan 8.360 nan 0.000 0.396 32 M N 1.651 121.251 119.600 0.000 0.000 2.658 32 M HA 0.289 4.820 4.480 0.086 0.000 0.295 32 M C 0.823 177.150 176.300 0.045 0.000 1.248 32 M CA -0.812 54.528 55.300 0.066 0.000 0.843 32 M CB 1.915 34.586 32.600 0.119 0.000 1.749 32 M HN 0.263 nan 8.290 nan 0.000 0.464 33 K N 0.401 120.834 120.400 0.056 0.000 2.074 33 K HA -0.132 4.240 4.320 0.086 0.000 0.209 33 K C 1.465 178.060 176.600 -0.008 0.000 1.048 33 K CA 1.696 57.995 56.287 0.021 0.000 0.926 33 K CB -0.035 32.477 32.500 0.020 0.000 0.713 33 K HN 0.466 nan 8.250 nan 0.000 0.444 34 R N -0.057 120.436 120.500 -0.011 0.000 2.313 34 R HA 0.065 4.457 4.340 0.086 0.000 0.199 34 R C 0.538 176.816 176.300 -0.036 0.000 0.958 34 R CA 0.293 56.366 56.100 -0.046 0.000 1.047 34 R CB 0.590 30.851 30.300 -0.066 0.000 0.955 34 R HN 0.256 nan 8.270 nan 0.000 0.481 35 G N -0.792 108.003 108.800 -0.010 0.000 2.356 35 G HA2 0.077 4.088 3.960 0.086 0.000 0.300 35 G HA3 0.077 4.088 3.960 0.086 0.000 0.300 35 G C -1.597 173.306 174.900 0.005 0.000 1.331 35 G CA -1.027 44.065 45.100 -0.014 0.000 0.905 35 G HN -0.095 nan 8.290 nan 0.000 0.587 36 V N 0.331 120.246 119.914 0.001 0.000 2.532 36 V HA 0.662 4.833 4.120 0.086 0.000 0.295 36 V C 0.166 176.275 176.094 0.026 0.000 1.041 36 V CA -0.518 61.784 62.300 0.004 0.000 0.926 36 V CB 1.453 33.272 31.823 -0.007 0.000 0.992 36 V HN 0.606 nan 8.190 nan 0.000 0.457 37 I N 4.529 125.118 120.570 0.031 0.000 2.389 37 I HA 0.480 4.701 4.170 0.086 0.000 0.288 37 I C 0.211 176.360 176.117 0.053 0.000 0.999 37 I CA -0.454 60.877 61.300 0.051 0.000 1.129 37 I CB 1.423 39.455 38.000 0.053 0.000 1.288 37 I HN 0.487 nan 8.210 nan 0.000 0.444 38 R N 3.841 124.375 120.500 0.055 0.000 2.340 38 R HA 0.472 4.863 4.340 0.086 0.000 0.300 38 R C -0.105 176.237 176.300 0.070 0.000 1.069 38 R CA -0.325 55.805 56.100 0.050 0.000 0.984 38 R CB 1.121 31.442 30.300 0.036 0.000 1.003 38 R HN 0.676 nan 8.270 nan 0.000 0.459 39 T N 0.426 115.028 114.554 0.081 0.000 2.887 39 T HA 0.470 4.872 4.350 0.086 0.000 0.288 39 T C -2.660 172.076 174.700 0.060 0.000 1.021 39 T CA -2.852 59.308 62.100 0.101 0.000 1.000 39 T CB 2.205 71.169 68.868 0.160 0.000 1.034 39 T HN 0.183 nan 8.240 nan 0.000 0.467 40 P HA 0.406 nan 4.420 nan 0.000 0.266 40 P C -1.029 176.371 177.300 0.167 0.000 1.195 40 P CA -0.107 63.081 63.100 0.145 0.000 0.768 40 P CB 0.353 32.154 31.700 0.168 0.000 0.838 41 A N 3.260 126.213 122.820 0.222 0.000 2.374 41 A HA 0.691 5.062 4.320 0.086 0.000 0.317 41 A C -1.483 176.286 177.584 0.308 0.000 1.094 41 A CA -0.487 51.670 52.037 0.200 0.000 0.765 41 A CB 0.653 19.712 19.000 0.097 0.000 1.268 41 A HN 0.466 nan 8.150 nan 0.000 0.438 42 F N 2.266 122.296 119.950 0.133 0.000 2.444 42 F HA 0.679 5.255 4.527 0.081 0.000 0.342 42 F C -0.344 175.483 175.800 0.045 0.000 1.121 42 F CA -0.853 57.227 58.000 0.135 0.000 0.997 42 F CB 1.506 40.580 39.000 0.122 0.000 1.130 42 F HN 0.483 nan 8.300 nan 0.000 0.454 43 M N 8.504 127.638 119.600 -0.776 0.000 2.066 43 M HA 0.358 4.889 4.480 0.086 0.000 0.340 43 M C -2.470 173.391 176.300 -0.732 0.000 1.053 43 M CA -1.801 53.155 55.300 -0.574 0.000 0.983 43 M CB 1.243 33.583 32.600 -0.432 0.000 1.520 43 M HN 0.330 nan 8.290 nan 0.000 0.428 44 P HA 0.108 nan 4.420 nan 0.000 0.269 44 P C -0.824 176.302 177.300 -0.290 0.000 1.215 44 P CA -0.302 62.647 63.100 -0.252 0.000 0.780 44 P CB 0.654 32.272 31.700 -0.137 0.000 0.898 45 V N 2.328 122.119 119.914 -0.206 0.000 2.427 45 V HA 0.568 4.739 4.120 0.086 0.000 0.286 45 V C 0.876 176.879 176.094 -0.151 0.000 1.034 45 V CA -0.250 61.945 62.300 -0.175 0.000 0.893 45 V CB 1.356 33.109 31.823 -0.118 0.000 0.982 45 V HN 0.709 nan 8.190 nan 0.000 0.452 46 G N 2.355 111.059 108.800 -0.160 0.000 2.547 46 G HA2 0.406 4.418 3.960 0.086 0.000 0.327 46 G HA3 0.406 4.418 3.960 0.086 0.000 0.327 46 G C 0.609 175.457 174.900 -0.086 0.000 1.118 46 G CA -0.077 44.941 45.100 -0.137 0.000 1.022 46 G HN 0.674 nan 8.290 nan 0.000 0.464 47 T N 2.315 116.818 114.554 -0.085 0.000 2.614 47 T HA -0.034 4.368 4.350 0.086 0.000 0.263 47 T C 1.897 176.550 174.700 -0.079 0.000 1.055 47 T CA 1.705 63.742 62.100 -0.106 0.000 1.162 47 T CB 0.056 68.805 68.868 -0.198 0.000 0.863 47 T HN 0.609 nan 8.240 nan 0.000 0.414 48 A N 0.174 122.950 122.820 -0.073 0.000 3.257 48 A HA 0.729 5.100 4.320 0.086 0.000 0.308 48 A C 0.933 178.535 177.584 0.029 0.000 1.175 48 A CA 0.233 52.265 52.037 -0.007 0.000 1.018 48 A CB -0.963 18.025 19.000 -0.019 0.000 1.088 48 A HN 1.022 nan 8.150 nan 0.000 0.567 49 A N -0.634 122.205 122.820 0.032 0.000 2.925 49 A HA -0.065 4.306 4.320 0.086 0.000 0.265 49 A C 0.539 178.108 177.584 -0.025 0.000 1.419 49 A CA 1.362 53.429 52.037 0.050 0.000 0.807 49 A CB -2.199 16.928 19.000 0.213 0.000 1.043 49 A HN 2.087 nan 8.150 nan 0.000 0.600 50 T N -1.277 113.242 114.554 -0.058 0.000 3.291 50 T HA 0.473 4.875 4.350 0.086 0.000 0.344 50 T C -0.657 173.988 174.700 -0.091 0.000 1.293 50 T CA 0.313 62.368 62.100 -0.076 0.000 1.108 50 T CB 1.275 70.104 68.868 -0.065 0.000 1.231 50 T HN 1.177 nan 8.240 nan 0.000 0.474 51 V N 6.285 126.136 119.914 -0.105 0.000 2.405 51 V HA 0.319 4.491 4.120 0.086 0.000 0.264 51 V C 0.965 177.020 176.094 -0.064 0.000 1.048 51 V CA -0.529 61.707 62.300 -0.106 0.000 0.966 51 V CB 0.580 32.323 31.823 -0.134 0.000 1.015 51 V HN 0.932 nan 8.190 nan 0.000 0.477 52 K N 5.275 125.640 120.400 -0.057 0.000 2.427 52 K HA -0.070 4.301 4.320 0.086 0.000 0.262 52 K C 1.047 177.629 176.600 -0.030 0.000 1.094 52 K CA 0.913 57.175 56.287 -0.042 0.000 1.184 52 K CB -0.312 32.166 32.500 -0.037 0.000 0.796 52 K HN 1.305 nan 8.250 nan 0.000 0.491 53 A N 3.054 125.856 122.820 -0.030 0.000 2.847 53 A HA -0.189 4.182 4.320 0.086 0.000 0.263 53 A C -0.392 177.185 177.584 -0.011 0.000 1.391 53 A CA 1.330 53.352 52.037 -0.025 0.000 0.866 53 A CB -1.974 17.009 19.000 -0.030 0.000 1.057 53 A HN 0.583 nan 8.150 nan 0.000 0.673 54 L N -1.260 119.959 121.223 -0.007 0.000 2.431 54 L HA 0.468 4.859 4.340 0.086 0.000 0.266 54 L C 0.340 177.222 176.870 0.020 0.000 0.978 54 L CA -0.864 53.985 54.840 0.015 0.000 0.822 54 L CB 1.976 44.049 42.059 0.024 0.000 1.310 54 L HN 0.245 nan 8.230 nan 0.000 0.409 55 K N 2.387 122.811 120.400 0.041 0.000 2.202 55 K HA 0.205 4.577 4.320 0.086 0.000 0.264 55 K C -1.668 174.990 176.600 0.097 0.000 1.010 55 K CA -1.476 54.843 56.287 0.052 0.000 0.940 55 K CB 1.111 33.643 32.500 0.054 0.000 0.983 55 K HN 0.221 nan 8.250 nan 0.000 0.475 56 P HA -0.264 nan 4.420 nan 0.000 0.216 56 P C 0.695 178.174 177.300 0.298 0.000 1.150 56 P CA 1.431 64.702 63.100 0.284 0.000 0.843 56 P CB 0.122 32.014 31.700 0.319 0.000 0.787 57 E N -1.233 119.068 120.200 0.169 0.000 2.110 57 E HA -0.141 4.261 4.350 0.086 0.000 0.193 57 E C 1.382 178.066 176.600 0.139 0.000 0.988 57 E CA 1.513 57.988 56.400 0.125 0.000 0.804 57 E CB -1.515 28.230 29.700 0.075 0.000 0.745 57 E HN 0.163 nan 8.360 nan 0.000 0.458 58 T N 1.192 115.826 114.554 0.133 0.000 2.821 58 T HA -0.070 4.331 4.350 0.086 0.000 0.267 58 T C 2.112 176.903 174.700 0.153 0.000 1.046 58 T CA 1.142 63.319 62.100 0.128 0.000 1.139 58 T CB -0.175 68.756 68.868 0.106 0.000 0.871 58 T HN 0.025 nan 8.240 nan 0.000 0.454 59 V N 1.868 121.889 119.914 0.178 0.000 2.287 59 V HA -0.179 3.992 4.120 0.086 0.000 0.248 59 V C 2.680 178.945 176.094 0.284 0.000 1.053 59 V CA 1.748 64.158 62.300 0.184 0.000 1.027 59 V CB -0.562 31.325 31.823 0.105 0.000 0.646 59 V HN 0.266 nan 8.190 nan 0.000 0.447 60 R N 1.204 121.940 120.500 0.394 0.000 2.096 60 R HA -0.058 4.333 4.340 0.086 0.000 0.235 60 R C 2.097 178.502 176.300 0.174 0.000 1.127 60 R CA 1.862 58.144 56.100 0.304 0.000 0.968 60 R CB -1.029 29.355 30.300 0.139 0.000 0.861 60 R HN 0.435 nan 8.270 nan 0.000 0.440 61 A N -0.387 122.520 122.820 0.145 0.000 2.019 61 A HA -0.151 4.220 4.320 0.086 0.000 0.219 61 A C 2.098 179.753 177.584 0.119 0.000 1.164 61 A CA 1.986 54.087 52.037 0.108 0.000 0.644 61 A CB -1.151 17.909 19.000 0.100 0.000 0.805 61 A HN 0.639 nan 8.150 nan 0.000 0.449 62 T N -4.468 110.174 114.554 0.148 0.000 3.035 62 T HA 0.323 4.725 4.350 0.086 0.000 0.268 62 T C 1.440 176.235 174.700 0.159 0.000 1.109 62 T CA 1.428 63.622 62.100 0.157 0.000 1.119 62 T CB -0.041 68.921 68.868 0.157 0.000 0.900 62 T HN 1.639 nan 8.240 nan 0.000 0.503 63 G N 0.687 109.579 108.800 0.153 0.000 2.205 63 G HA2 0.101 4.112 3.960 0.086 0.000 0.180 63 G HA3 0.101 4.112 3.960 0.086 0.000 0.180 63 G C 0.266 175.266 174.900 0.166 0.000 1.004 63 G CA -0.181 45.004 45.100 0.142 0.000 0.670 63 G HN 1.082 nan 8.290 nan 0.000 0.496 64 A N 0.529 123.475 122.820 0.210 0.000 2.520 64 A HA 0.516 4.888 4.320 0.086 0.000 0.245 64 A C 1.005 178.777 177.584 0.313 0.000 1.072 64 A CA 1.008 53.189 52.037 0.240 0.000 0.761 64 A CB 0.267 19.392 19.000 0.207 0.000 1.004 64 A HN 0.184 nan 8.150 nan 0.000 0.499 65 D N 0.653 121.202 120.400 0.248 0.000 2.392 65 D HA 0.214 4.905 4.640 0.086 0.000 0.206 65 D C 0.236 176.747 176.300 0.351 0.000 1.046 65 D CA 0.813 54.955 54.000 0.237 0.000 0.865 65 D CB 0.457 41.337 40.800 0.133 0.000 0.969 65 D HN 0.588 nan 8.370 nan 0.000 0.509 66 I N 0.237 120.999 120.570 0.320 0.000 2.908 66 I HA 0.271 4.492 4.170 0.086 0.000 0.300 66 I C -1.945 174.133 176.117 -0.065 0.000 1.385 66 I CA -1.034 60.415 61.300 0.249 0.000 1.004 66 I CB 1.923 39.979 38.000 0.093 0.000 1.309 66 I HN -0.256 nan 8.210 nan 0.000 0.449 67 I N 4.274 124.678 120.570 -0.276 0.000 3.002 67 I HA 0.637 4.858 4.170 0.086 0.000 0.310 67 I C -1.750 174.168 176.117 -0.333 0.000 1.087 67 I CA -0.823 60.199 61.300 -0.464 0.000 1.017 67 I CB 1.756 39.247 38.000 -0.848 0.000 1.226 67 I HN 0.595 nan 8.210 nan 0.000 0.443 68 L N 2.211 123.252 121.223 -0.303 0.000 2.307 68 L HA 0.914 5.305 4.340 0.086 0.000 0.284 68 L C -0.092 176.675 176.870 -0.171 0.000 1.023 68 L CA -0.285 54.426 54.840 -0.216 0.000 0.810 68 L CB 1.314 43.259 42.059 -0.189 0.000 1.231 68 L HN 0.983 nan 8.230 nan 0.000 0.423 69 G N 2.956 111.685 108.800 -0.120 0.000 2.416 69 G HA2 0.328 4.339 3.960 0.086 0.000 0.324 69 G HA3 0.328 4.339 3.960 0.086 0.000 0.324 69 G C -1.076 173.822 174.900 -0.003 0.000 1.194 69 G CA -0.637 44.420 45.100 -0.071 0.000 0.922 69 G HN 0.782 nan 8.290 nan 0.000 0.467 70 N N 1.846 120.578 118.700 0.052 0.000 2.408 70 N HA 0.194 4.986 4.740 0.086 0.000 0.257 70 N C 1.247 176.841 175.510 0.140 0.000 1.064 70 N CA -0.390 52.742 53.050 0.136 0.000 0.952 70 N CB 1.471 40.133 38.487 0.291 0.000 1.093 70 N HN 0.402 nan 8.380 nan 0.000 0.490 71 T N 1.167 115.790 114.554 0.116 0.000 2.737 71 T HA -0.209 4.193 4.350 0.086 0.000 0.265 71 T C 1.556 176.320 174.700 0.107 0.000 1.038 71 T CA 1.081 63.240 62.100 0.099 0.000 1.144 71 T CB -0.404 68.526 68.868 0.104 0.000 0.866 71 T HN 0.553 nan 8.240 nan 0.000 0.434 72 Y N 2.192 122.484 120.300 -0.013 0.000 2.040 72 Y HA -0.325 4.276 4.550 0.085 0.000 0.275 72 Y C 2.553 178.417 175.900 -0.061 0.000 1.171 72 Y CA 1.796 59.844 58.100 -0.087 0.000 1.123 72 Y CB -0.735 37.582 38.460 -0.238 0.000 0.963 72 Y HN 0.387 nan 8.280 nan 0.000 0.493 73 H N -0.190 118.887 119.070 0.012 0.000 2.352 73 H HA -0.157 4.451 4.556 0.088 0.000 0.299 73 H C 2.476 177.751 175.328 -0.088 0.000 1.097 73 H CA 1.989 57.999 56.048 -0.064 0.000 1.311 73 H CB -0.610 29.199 29.762 0.078 0.000 1.377 73 H HN 0.397 nan 8.280 nan 0.000 0.504 74 L N 0.800 122.070 121.223 0.079 0.000 2.083 74 L HA -0.193 4.199 4.340 0.086 0.000 0.209 74 L C 2.847 179.683 176.870 -0.055 0.000 1.083 74 L CA 1.274 56.124 54.840 0.017 0.000 0.752 74 L CB -0.456 41.617 42.059 0.022 0.000 0.899 74 L HN 0.290 nan 8.230 nan 0.000 0.433 75 M N -1.714 117.834 119.600 -0.086 0.000 2.374 75 M HA -0.118 4.414 4.480 0.086 0.000 0.264 75 M C 1.754 177.930 176.300 -0.207 0.000 1.067 75 M CA 1.687 56.907 55.300 -0.133 0.000 1.103 75 M CB -0.240 32.292 32.600 -0.113 0.000 1.402 75 M HN 0.162 nan 8.290 nan 0.000 0.444 76 L N -0.248 120.845 121.223 -0.218 0.000 2.208 76 L HA 0.124 4.516 4.340 0.086 0.000 0.196 76 L C 2.759 179.565 176.870 -0.107 0.000 1.130 76 L CA 0.462 55.178 54.840 -0.206 0.000 0.791 76 L CB -0.659 41.243 42.059 -0.262 0.000 0.969 76 L HN 0.191 nan 8.230 nan 0.000 0.468 77 R N 1.035 121.493 120.500 -0.069 0.000 2.148 77 R HA -0.166 4.225 4.340 0.086 0.000 0.230 77 R C -0.495 175.795 176.300 -0.018 0.000 1.120 77 R CA 2.450 58.535 56.100 -0.025 0.000 0.902 77 R CB -1.636 28.673 30.300 0.016 0.000 0.839 77 R HN 0.258 nan 8.270 nan 0.000 0.431 78 P HA 0.236 nan 4.420 nan 0.000 0.220 78 P C -0.392 176.856 177.300 -0.088 0.000 1.154 78 P CA 1.204 64.283 63.100 -0.034 0.000 0.830 78 P CB 0.322 32.005 31.700 -0.029 0.000 0.803 79 G N -0.237 108.503 108.800 -0.100 0.000 3.067 79 G HA2 0.095 4.107 3.960 0.086 0.000 0.686 79 G HA3 0.095 4.107 3.960 0.086 0.000 0.686 79 G C 0.663 175.487 174.900 -0.127 0.000 1.119 79 G CA -0.307 44.728 45.100 -0.108 0.000 0.790 79 G HN 0.273 nan 8.290 nan 0.000 0.605 80 A N 1.494 124.251 122.820 -0.104 0.000 1.858 80 A HA 0.075 4.446 4.320 0.086 0.000 0.216 80 A C 2.154 179.677 177.584 -0.103 0.000 1.190 80 A CA 2.485 54.464 52.037 -0.096 0.000 0.617 80 A CB -0.436 18.526 19.000 -0.063 0.000 0.827 80 A HN 0.934 nan 8.150 nan 0.000 0.443 81 E N -0.557 119.594 120.200 -0.083 0.000 2.085 81 E HA -0.189 4.212 4.350 0.086 0.000 0.194 81 E C 2.136 178.678 176.600 -0.097 0.000 0.994 81 E CA 1.471 57.827 56.400 -0.073 0.000 0.801 81 E CB -0.288 29.380 29.700 -0.052 0.000 0.743 81 E HN 0.638 nan 8.360 nan 0.000 0.453 82 R N 0.363 120.792 120.500 -0.118 0.000 2.073 82 R HA -0.086 4.305 4.340 0.086 0.000 0.234 82 R C 2.222 178.389 176.300 -0.222 0.000 1.134 82 R CA 1.373 57.387 56.100 -0.143 0.000 0.952 82 R CB -0.317 29.898 30.300 -0.142 0.000 0.850 82 R HN 0.186 nan 8.270 nan 0.000 0.433 83 I N 0.789 121.176 120.570 -0.304 0.000 2.226 83 I HA -0.247 3.974 4.170 0.086 0.000 0.245 83 I C 2.559 178.539 176.117 -0.229 0.000 1.100 83 I CA 1.232 62.279 61.300 -0.422 0.000 1.374 83 I CB -0.428 37.318 38.000 -0.423 0.000 1.057 83 I HN 0.346 nan 8.210 nan 0.000 0.413 84 A N 0.993 123.718 122.820 -0.159 0.000 1.877 84 A HA -0.232 4.139 4.320 0.086 0.000 0.216 84 A C 2.294 179.827 177.584 -0.084 0.000 1.186 84 A CA 1.668 53.637 52.037 -0.113 0.000 0.620 84 A CB -0.472 18.466 19.000 -0.104 0.000 0.822 84 A HN 0.328 nan 8.150 nan 0.000 0.443 85 K N -0.940 119.411 120.400 -0.083 0.000 2.209 85 K HA -0.054 4.317 4.320 0.086 0.000 0.204 85 K C 1.127 177.701 176.600 -0.042 0.000 1.048 85 K CA 0.922 57.176 56.287 -0.054 0.000 0.940 85 K CB -0.218 32.252 32.500 -0.051 0.000 0.729 85 K HN 0.287 nan 8.250 nan 0.000 0.451 86 L N -0.478 120.706 121.223 -0.066 0.000 2.599 86 L HA 0.088 4.480 4.340 0.086 0.000 0.230 86 L C 1.218 178.103 176.870 0.024 0.000 1.141 86 L CA 1.139 55.968 54.840 -0.017 0.000 0.877 86 L CB -0.055 41.976 42.059 -0.046 0.000 1.009 86 L HN 0.457 nan 8.230 nan 0.000 0.447 87 G N -2.041 106.757 108.800 -0.003 0.000 2.168 87 G HA2 0.120 4.132 3.960 0.086 0.000 0.197 87 G HA3 0.120 4.132 3.960 0.086 0.000 0.197 87 G C 0.671 175.591 174.900 0.033 0.000 0.997 87 G CA -0.229 44.884 45.100 0.022 0.000 0.658 87 G HN 0.882 nan 8.290 nan 0.000 0.513 88 G N -1.679 107.123 108.800 0.003 0.000 2.662 88 G HA2 0.185 4.196 3.960 0.086 0.000 0.686 88 G HA3 0.185 4.196 3.960 0.086 0.000 0.686 88 G C 0.461 175.421 174.900 0.099 0.000 1.271 88 G CA -0.031 45.086 45.100 0.028 0.000 0.816 88 G HN 1.499 nan 8.290 nan 0.000 0.608 89 L N 0.456 121.734 121.223 0.090 0.000 2.046 89 L HA 0.060 4.452 4.340 0.086 0.000 0.208 89 L C 2.568 179.526 176.870 0.148 0.000 1.077 89 L CA 3.150 58.058 54.840 0.114 0.000 0.747 89 L CB -0.993 41.063 42.059 -0.005 0.000 0.896 89 L HN 0.765 nan 8.230 nan 0.000 0.432 90 H N -1.634 117.529 119.070 0.155 0.000 2.290 90 H HA -0.158 4.449 4.556 0.084 0.000 0.298 90 H C 2.561 177.979 175.328 0.152 0.000 1.087 90 H CA 2.035 58.188 56.048 0.174 0.000 1.291 90 H CB -0.549 29.286 29.762 0.122 0.000 1.369 90 H HN 0.415 nan 8.280 nan 0.000 0.492 91 S N -0.447 115.411 115.700 0.263 0.000 2.356 91 S HA -0.193 4.329 4.470 0.086 0.000 0.223 91 S C 2.054 176.777 174.600 0.205 0.000 1.032 91 S CA 1.094 59.405 58.200 0.185 0.000 1.005 91 S CB -0.529 62.758 63.200 0.145 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 F N 3.139 123.122 119.950 0.056 0.000 2.065 92 F HA -0.127 4.456 4.527 0.094 0.000 0.298 92 F C 2.204 178.026 175.800 0.037 0.000 1.112 92 F CA 2.334 60.354 58.000 0.033 0.000 1.212 92 F CB -0.549 38.461 39.000 0.017 0.000 0.975 92 F HN 0.413 nan 8.300 nan 0.000 0.476 93 M N -1.576 118.052 119.600 0.047 0.000 2.502 93 M HA 0.403 4.935 4.480 0.086 0.000 0.243 93 M C 1.293 177.613 176.300 0.033 0.000 1.130 93 M CA 0.976 56.239 55.300 -0.063 0.000 1.055 93 M CB 0.068 32.666 32.600 -0.003 0.000 1.457 93 M HN 0.222 nan 8.290 nan 0.000 0.488 94 G N 1.521 110.380 108.800 0.098 0.000 2.171 94 G HA2 -0.240 3.771 3.960 0.086 0.000 0.238 94 G HA3 -0.240 3.771 3.960 0.086 0.000 0.238 94 G C -0.782 174.236 174.900 0.197 0.000 1.039 94 G CA 0.162 45.329 45.100 0.113 0.000 0.759 94 G HN 0.762 nan 8.290 nan 0.000 0.501 95 W N 1.796 123.120 121.300 0.040 0.000 2.424 95 W HA 0.505 5.206 4.660 0.068 0.000 0.318 95 W C 0.066 176.679 176.519 0.157 0.000 1.016 95 W CA -0.172 57.205 57.345 0.054 0.000 1.268 95 W CB 1.231 30.692 29.460 0.001 0.000 1.297 95 W HN 0.283 nan 8.180 nan 0.000 0.428 96 D N 3.436 123.678 120.400 -0.262 0.000 2.340 96 D HA 0.091 4.782 4.640 0.086 0.000 0.217 96 D C 0.394 176.553 176.300 -0.236 0.000 1.081 96 D CA 0.109 54.029 54.000 -0.134 0.000 0.842 96 D CB 0.363 41.079 40.800 -0.141 0.000 0.934 96 D HN 0.192 nan 8.370 nan 0.000 0.511 97 R N 0.114 120.253 120.500 -0.601 0.000 2.602 97 R HA 0.505 4.896 4.340 0.086 0.000 0.237 97 R C -2.429 174.049 176.300 0.297 0.000 1.219 97 R CA -2.043 53.890 56.100 -0.279 0.000 1.121 97 R CB 0.078 30.068 30.300 -0.517 0.000 1.408 97 R HN -0.038 nan 8.270 nan 0.000 0.559 98 P HA 0.019 nan 4.420 nan 0.000 0.267 98 P C -0.806 176.763 177.300 0.447 0.000 1.200 98 P CA 0.715 64.032 63.100 0.361 0.000 0.772 98 P CB 0.446 32.267 31.700 0.202 0.000 0.855 99 I N 2.328 123.075 120.570 0.295 0.000 2.534 99 I HA 0.335 4.556 4.170 0.086 0.000 0.288 99 I C -0.516 175.596 176.117 -0.007 0.000 1.077 99 I CA -0.838 60.504 61.300 0.070 0.000 1.051 99 I CB 1.897 39.853 38.000 -0.074 0.000 1.234 99 I HN 0.170 nan 8.210 nan 0.000 0.425 100 L N 6.786 127.945 121.223 -0.106 0.000 2.307 100 L HA 0.630 5.021 4.340 0.086 0.000 0.284 100 L C -0.134 176.668 176.870 -0.112 0.000 1.023 100 L CA -0.048 54.697 54.840 -0.158 0.000 0.810 100 L CB 1.546 43.430 42.059 -0.292 0.000 1.231 100 L HN 0.703 nan 8.230 nan 0.000 0.423 101 T N -0.256 114.259 114.554 -0.065 0.000 2.823 101 T HA 0.500 4.901 4.350 0.086 0.000 0.279 101 T C -0.497 174.207 174.700 0.007 0.000 0.998 101 T CA -0.994 61.094 62.100 -0.021 0.000 0.994 101 T CB 1.445 70.320 68.868 0.011 0.000 0.960 101 T HN 0.613 nan 8.240 nan 0.000 0.448 102 D N 1.336 121.753 120.400 0.028 0.000 2.398 102 D HA 0.218 4.909 4.640 0.086 0.000 0.247 102 D C 1.348 177.692 176.300 0.073 0.000 1.227 102 D CA -0.551 53.475 54.000 0.042 0.000 0.980 102 D CB 0.443 41.260 40.800 0.028 0.000 1.106 102 D HN 0.511 nan 8.370 nan 0.000 0.493 103 S N -1.816 113.936 115.700 0.086 0.000 2.496 103 S HA 0.242 4.764 4.470 0.086 0.000 0.224 103 S C 1.812 176.547 174.600 0.225 0.000 0.996 103 S CA 0.365 58.667 58.200 0.171 0.000 0.927 103 S CB -0.468 62.853 63.200 0.201 0.000 0.774 103 S HN 1.208 nan 8.310 nan 0.000 0.524 104 G N 0.722 109.609 108.800 0.145 0.000 2.268 104 G HA2 -0.257 3.755 3.960 0.086 0.000 0.240 104 G HA3 -0.257 3.755 3.960 0.086 0.000 0.240 104 G C 1.126 176.058 174.900 0.054 0.000 1.010 104 G CA 0.143 45.335 45.100 0.152 0.000 0.618 104 G HN 0.966 nan 8.290 nan 0.000 0.516 105 G N 0.054 108.865 108.800 0.018 0.000 2.476 105 G HA2 -0.157 3.854 3.960 0.086 0.000 0.218 105 G HA3 -0.157 3.854 3.960 0.086 0.000 0.218 105 G C 1.394 176.178 174.900 -0.192 0.000 1.164 105 G CA 1.879 46.839 45.100 -0.233 0.000 0.768 105 G HN 0.779 nan 8.290 nan 0.000 0.560 106 Y N 1.308 121.465 120.300 -0.239 0.000 2.049 106 Y HA -0.224 4.377 4.550 0.086 0.000 0.277 106 Y C 3.232 178.957 175.900 -0.292 0.000 1.143 106 Y CA 2.523 60.493 58.100 -0.217 0.000 1.115 106 Y CB -0.335 38.028 38.460 -0.162 0.000 0.975 106 Y HN 0.219 nan 8.280 nan 0.000 0.487 107 Q N -0.161 119.545 119.800 -0.156 0.000 2.152 107 Q HA -0.167 4.225 4.340 0.086 0.000 0.206 107 Q C 2.302 177.725 176.000 -0.962 0.000 0.985 107 Q CA 1.923 57.417 55.803 -0.515 0.000 0.863 107 Q CB -0.819 27.572 28.738 -0.579 0.000 0.904 107 Q HN 0.451 nan 8.270 nan 0.000 0.422 108 V N -0.120 119.238 119.914 -0.926 0.000 2.490 108 V HA -0.207 3.965 4.120 0.086 0.000 0.250 108 V C 1.648 177.421 176.094 -0.537 0.000 1.061 108 V CA 1.308 63.058 62.300 -0.917 0.000 1.064 108 V CB -0.378 30.971 31.823 -0.790 0.000 0.670 108 V HN 0.430 nan 8.190 nan 0.000 0.461 109 M N -1.189 118.141 119.600 -0.450 0.000 2.495 109 M HA 0.131 4.662 4.480 0.086 0.000 0.237 109 M C 1.659 177.741 176.300 -0.363 0.000 1.131 109 M CA 0.641 55.740 55.300 -0.335 0.000 1.032 109 M CB -0.105 32.312 32.600 -0.306 0.000 1.513 109 M HN 0.351 nan 8.290 nan 0.000 0.488 110 S N -0.225 115.212 115.700 -0.439 0.000 2.979 110 S HA 0.193 4.715 4.470 0.086 0.000 0.243 110 S C 1.548 175.988 174.600 -0.267 0.000 1.036 110 S CA 0.037 58.026 58.200 -0.352 0.000 0.846 110 S CB 0.303 63.267 63.200 -0.393 0.000 0.806 110 S HN 0.229 nan 8.310 nan 0.000 0.568 111 L N 1.791 122.799 121.223 -0.358 0.000 2.127 111 L HA 0.286 4.677 4.340 0.086 0.000 0.203 111 L C 1.545 178.298 176.870 -0.195 0.000 1.080 111 L CA 0.739 55.386 54.840 -0.322 0.000 0.768 111 L CB -0.909 40.872 42.059 -0.464 0.000 0.924 111 L HN 0.217 nan 8.230 nan 0.000 0.444 112 S N -1.004 114.582 115.700 -0.190 0.000 2.592 112 S HA 0.208 4.729 4.470 0.086 0.000 0.256 112 S C 0.355 175.023 174.600 0.113 0.000 1.369 112 S CA -0.298 57.978 58.200 0.126 0.000 0.984 112 S CB 0.300 63.546 63.200 0.077 0.000 0.919 112 S HN 0.269 nan 8.310 nan 0.000 0.576 113 S N 1.062 116.889 115.700 0.211 0.000 2.569 113 S HA 0.572 5.093 4.470 0.086 0.000 0.280 113 S C -0.545 174.145 174.600 0.151 0.000 1.111 113 S CA -0.838 57.447 58.200 0.142 0.000 0.887 113 S CB 1.275 64.554 63.200 0.132 0.000 1.095 113 S HN 0.857 nan 8.310 nan 0.000 0.476 114 L N 0.907 122.191 121.223 0.101 0.000 3.597 114 L HA -0.168 4.223 4.340 0.086 0.000 0.440 114 L C 0.552 177.496 176.870 0.123 0.000 1.277 114 L CA 0.300 55.194 54.840 0.091 0.000 0.852 114 L CB -2.210 39.894 42.059 0.075 0.000 1.708 114 L HN 0.866 nan 8.230 nan 0.000 0.885 115 T N -2.064 112.568 114.554 0.131 0.000 2.851 115 T HA 0.360 4.762 4.350 0.086 0.000 0.298 115 T C 0.031 174.808 174.700 0.128 0.000 0.977 115 T CA -0.596 61.605 62.100 0.167 0.000 1.126 115 T CB 2.175 71.114 68.868 0.119 0.000 0.916 115 T HN 0.303 nan 8.240 nan 0.000 0.529 116 K N 3.180 123.669 120.400 0.149 0.000 2.339 116 K HA 0.252 4.623 4.320 0.086 0.000 0.264 116 K C -0.399 176.291 176.600 0.150 0.000 0.986 116 K CA -0.538 55.820 56.287 0.120 0.000 0.866 116 K CB 0.924 33.482 32.500 0.097 0.000 1.103 116 K HN 0.718 nan 8.250 nan 0.000 0.441 117 Q N 1.745 121.630 119.800 0.142 0.000 2.245 117 Q HA 0.377 4.768 4.340 0.086 0.000 0.256 117 Q C -0.727 175.379 176.000 0.177 0.000 0.942 117 Q CA -0.737 55.180 55.803 0.190 0.000 0.896 117 Q CB 2.032 30.876 28.738 0.177 0.000 1.272 117 Q HN 0.754 nan 8.270 nan 0.000 0.442 118 S N -0.261 115.585 115.700 0.243 0.000 2.688 118 S HA 0.227 4.748 4.470 0.086 0.000 0.275 118 S C 0.355 175.150 174.600 0.325 0.000 1.175 118 S CA -0.787 57.538 58.200 0.209 0.000 0.818 118 S CB 1.316 64.611 63.200 0.158 0.000 1.157 118 S HN 0.643 nan 8.310 nan 0.000 0.482 119 E N 0.452 120.802 120.200 0.250 0.000 2.265 119 E HA -0.085 4.316 4.350 0.086 0.000 0.196 119 E C 1.511 178.400 176.600 0.481 0.000 0.996 119 E CA 1.648 58.242 56.400 0.324 0.000 0.832 119 E CB -0.121 29.688 29.700 0.182 0.000 0.756 119 E HN 0.651 nan 8.360 nan 0.000 0.491 120 E N -0.864 119.517 120.200 0.302 0.000 2.158 120 E HA 0.141 4.542 4.350 0.086 0.000 0.191 120 E C 0.741 177.380 176.600 0.064 0.000 0.982 120 E CA 1.017 57.521 56.400 0.174 0.000 0.823 120 E CB 0.228 29.983 29.700 0.091 0.000 0.766 120 E HN 0.261 nan 8.360 nan 0.000 0.468 121 G N -1.527 107.374 108.800 0.169 0.000 2.513 121 G HA2 0.224 4.235 3.960 0.086 0.000 0.182 121 G HA3 0.224 4.235 3.960 0.086 0.000 0.182 121 G C -1.600 173.434 174.900 0.223 0.000 1.190 121 G CA -0.242 44.845 45.100 -0.021 0.000 0.987 121 G HN 0.373 nan 8.290 nan 0.000 0.479 122 V N 0.365 120.392 119.914 0.190 0.000 2.760 122 V HA 0.796 4.967 4.120 0.086 0.000 0.309 122 V C -0.664 175.630 176.094 0.334 0.000 1.077 122 V CA 0.047 62.519 62.300 0.286 0.000 0.910 122 V CB 1.864 33.880 31.823 0.322 0.000 1.008 122 V HN 1.059 nan 8.190 nan 0.000 0.424 123 T N 7.673 122.407 114.554 0.300 0.000 2.859 123 T HA 0.862 5.264 4.350 0.086 0.000 0.281 123 T C -0.904 174.030 174.700 0.390 0.000 1.005 123 T CA -0.072 62.185 62.100 0.261 0.000 1.025 123 T CB 1.065 70.002 68.868 0.115 0.000 0.977 123 T HN 0.900 nan 8.240 nan 0.000 0.458 124 F N -0.740 119.276 119.950 0.110 0.000 2.741 124 F HA 0.677 5.255 4.527 0.085 0.000 0.311 124 F C -1.467 174.404 175.800 0.118 0.000 1.149 124 F CA -1.494 56.580 58.000 0.123 0.000 0.930 124 F CB 1.240 40.343 39.000 0.171 0.000 1.312 124 F HN 0.213 nan 8.300 nan 0.000 0.450 125 K N 1.512 122.035 120.400 0.205 0.000 2.235 125 K HA 0.472 4.843 4.320 0.086 0.000 0.266 125 K C -0.339 176.437 176.600 0.294 0.000 0.980 125 K CA -0.925 55.415 56.287 0.088 0.000 0.849 125 K CB 1.879 34.420 32.500 0.068 0.000 1.098 125 K HN 0.781 nan 8.250 nan 0.000 0.445 126 S N 2.453 118.293 115.700 0.233 0.000 2.552 126 S HA -0.069 4.452 4.470 0.086 0.000 0.289 126 S C 1.260 176.011 174.600 0.252 0.000 1.304 126 S CA -0.489 57.905 58.200 0.322 0.000 1.063 126 S CB 0.230 63.534 63.200 0.174 0.000 0.848 126 S HN 0.724 nan 8.310 nan 0.000 0.499 127 H N 4.327 123.544 119.070 0.244 0.000 2.562 127 H HA 0.110 4.717 4.556 0.085 0.000 0.272 127 H C 0.590 175.995 175.328 0.128 0.000 1.019 127 H CA 0.212 56.368 56.048 0.179 0.000 1.160 127 H CB -0.232 29.652 29.762 0.204 0.000 1.334 127 H HN 0.456 nan 8.280 nan 0.000 0.611 128 L N 0.430 121.541 121.223 -0.187 0.000 2.783 128 L HA 0.138 4.529 4.340 0.086 0.000 0.174 128 L C 1.519 178.361 176.870 -0.047 0.000 1.235 128 L CA 0.942 55.687 54.840 -0.158 0.000 0.862 128 L CB -0.267 41.660 42.059 -0.221 0.000 1.249 128 L HN 0.017 nan 8.230 nan 0.000 0.518 129 D N -0.257 120.123 120.400 -0.033 0.000 2.349 129 D HA 0.225 4.916 4.640 0.086 0.000 0.215 129 D C 1.516 177.809 176.300 -0.011 0.000 1.016 129 D CA 0.975 54.965 54.000 -0.016 0.000 0.870 129 D CB 0.255 41.046 40.800 -0.015 0.000 0.917 129 D HN 0.442 nan 8.370 nan 0.000 0.524 130 G N 0.662 109.468 108.800 0.009 0.000 2.189 130 G HA2 -0.331 3.680 3.960 0.086 0.000 0.267 130 G HA3 -0.331 3.680 3.960 0.086 0.000 0.267 130 G C 0.596 175.468 174.900 -0.047 0.000 0.975 130 G CA 0.635 45.741 45.100 0.010 0.000 0.644 130 G HN 0.501 nan 8.290 nan 0.000 0.537 131 S N -0.388 115.258 115.700 -0.092 0.000 2.576 131 S HA 0.517 5.038 4.470 0.086 0.000 0.272 131 S C 0.528 174.862 174.600 -0.443 0.000 1.352 131 S CA 0.130 58.190 58.200 -0.233 0.000 1.021 131 S CB 1.870 64.930 63.200 -0.233 0.000 0.887 131 S HN 0.758 nan 8.310 nan 0.000 0.542 132 R N 1.006 121.180 120.500 -0.544 0.000 2.532 132 R HA 0.415 4.806 4.340 0.086 0.000 0.272 132 R C -0.949 174.733 176.300 -1.029 0.000 1.032 132 R CA -0.485 55.256 56.100 -0.599 0.000 1.089 132 R CB 0.475 30.587 30.300 -0.313 0.000 1.098 132 R HN 0.876 nan 8.270 nan 0.000 0.526 133 H N 2.438 121.168 119.070 -0.566 0.000 3.046 133 H HA 0.201 4.809 4.556 0.086 0.000 0.363 133 H C -1.310 173.782 175.328 -0.394 0.000 1.203 133 H CA -0.778 54.925 56.048 -0.574 0.000 1.169 133 H CB 1.821 31.043 29.762 -0.900 0.000 1.851 133 H HN 0.447 nan 8.280 nan 0.000 0.546 134 M N 3.431 123.024 119.600 -0.012 0.000 2.027 134 M HA 0.297 4.828 4.480 0.086 0.000 0.329 134 M C -1.973 174.373 176.300 0.077 0.000 0.971 134 M CA -0.760 54.575 55.300 0.060 0.000 0.933 134 M CB 0.155 32.759 32.600 0.006 0.000 1.392 134 M HN 0.343 nan 8.290 nan 0.000 0.394 135 L N 4.831 126.170 121.223 0.193 0.000 2.292 135 L HA 0.838 5.230 4.340 0.086 0.000 0.284 135 L C -0.363 176.256 176.870 -0.418 0.000 1.065 135 L CA 0.571 55.403 54.840 -0.013 0.000 0.806 135 L CB 1.068 43.257 42.059 0.215 0.000 1.175 135 L HN 0.940 nan 8.230 nan 0.000 0.431 136 S N 3.645 118.910 115.700 -0.726 0.000 2.697 136 S HA 0.681 5.203 4.470 0.086 0.000 0.289 136 S C -2.413 171.438 174.600 -1.248 0.000 1.149 136 S CA -1.205 56.401 58.200 -0.990 0.000 0.850 136 S CB 1.535 64.449 63.200 -0.477 0.000 1.151 136 S HN 0.369 nan 8.310 nan 0.000 0.491 137 P HA -0.042 nan 4.420 nan 0.000 0.215 137 P C 0.894 178.033 177.300 -0.268 0.000 1.153 137 P CA 1.387 64.198 63.100 -0.482 0.000 0.853 137 P CB -0.012 31.556 31.700 -0.220 0.000 0.788 138 E N -0.914 119.146 120.200 -0.233 0.000 2.077 138 E HA -0.188 4.214 4.350 0.086 0.000 0.193 138 E C 2.133 178.656 176.600 -0.128 0.000 0.989 138 E CA 1.041 57.365 56.400 -0.127 0.000 0.800 138 E CB -0.587 29.053 29.700 -0.100 0.000 0.746 138 E HN 0.006 nan 8.360 nan 0.000 0.452 139 R N 0.352 120.736 120.500 -0.194 0.000 2.115 139 R HA 0.036 4.427 4.340 0.086 0.000 0.226 139 R C 2.212 178.440 176.300 -0.120 0.000 1.100 139 R CA 1.526 57.539 56.100 -0.144 0.000 0.980 139 R CB -0.758 29.448 30.300 -0.156 0.000 0.875 139 R HN 0.143 nan 8.270 nan 0.000 0.445 140 S N -0.261 115.321 115.700 -0.196 0.000 2.355 140 S HA -0.020 4.502 4.470 0.086 0.000 0.222 140 S C 1.818 176.435 174.600 0.028 0.000 1.031 140 S CA 1.119 59.276 58.200 -0.071 0.000 0.993 140 S CB -0.194 62.974 63.200 -0.054 0.000 0.859 140 S HN 0.304 nan 8.310 nan 0.000 0.453 141 I N 2.017 122.605 120.570 0.031 0.000 2.226 141 I HA -0.121 4.100 4.170 0.086 0.000 0.245 141 I C 2.582 178.754 176.117 0.091 0.000 1.100 141 I CA 1.565 62.926 61.300 0.103 0.000 1.374 141 I CB -1.551 36.519 38.000 0.118 0.000 1.057 141 I HN 0.557 nan 8.210 nan 0.000 0.413 142 E N 1.269 121.493 120.200 0.040 0.000 2.077 142 E HA -0.210 4.191 4.350 0.086 0.000 0.193 142 E C 2.414 179.068 176.600 0.089 0.000 0.989 142 E CA 1.229 57.663 56.400 0.057 0.000 0.800 142 E CB -0.012 29.694 29.700 0.009 0.000 0.746 142 E HN 0.431 nan 8.360 nan 0.000 0.452 143 I N 0.870 121.466 120.570 0.044 0.000 2.179 143 I HA -0.310 3.911 4.170 0.086 0.000 0.242 143 I C 2.602 178.745 176.117 0.044 0.000 1.088 143 I CA 1.356 62.673 61.300 0.029 0.000 1.357 143 I CB -0.343 37.666 38.000 0.014 0.000 1.051 143 I HN 0.231 nan 8.210 nan 0.000 0.409 144 Q N -0.463 119.383 119.800 0.077 0.000 2.170 144 Q HA -0.280 4.111 4.340 0.086 0.000 0.203 144 Q C 2.098 178.157 176.000 0.097 0.000 0.976 144 Q CA 1.785 57.640 55.803 0.087 0.000 0.858 144 Q CB -0.341 28.468 28.738 0.117 0.000 0.907 144 Q HN 0.592 nan 8.270 nan 0.000 0.433 145 H N 0.765 119.850 119.070 0.026 0.000 2.326 145 H HA -0.045 4.563 4.556 0.087 0.000 0.301 145 H C 1.803 177.131 175.328 0.000 0.000 1.081 145 H CA 1.348 57.397 56.048 0.002 0.000 1.334 145 H CB -0.192 29.550 29.762 -0.033 0.000 1.385 145 H HN 0.108 nan 8.280 nan 0.000 0.504 146 L N -0.053 121.092 121.223 -0.131 0.000 2.079 146 L HA -0.175 4.217 4.340 0.086 0.000 0.210 146 L C 2.352 179.127 176.870 -0.159 0.000 1.081 146 L CA 1.076 55.806 54.840 -0.184 0.000 0.752 146 L CB -0.326 41.697 42.059 -0.060 0.000 0.896 146 L HN 0.354 nan 8.230 nan 0.000 0.433 147 L N -0.671 120.499 121.223 -0.088 0.000 2.291 147 L HA 0.023 4.415 4.340 0.086 0.000 0.214 147 L C 1.435 178.298 176.870 -0.011 0.000 1.120 147 L CA 0.699 55.508 54.840 -0.052 0.000 0.799 147 L CB -0.576 41.471 42.059 -0.022 0.000 0.925 147 L HN 0.509 nan 8.230 nan 0.000 0.446 148 G N 0.404 109.183 108.800 -0.035 0.000 2.171 148 G HA2 -0.274 3.737 3.960 0.086 0.000 0.238 148 G HA3 -0.274 3.737 3.960 0.086 0.000 0.238 148 G C 0.312 175.318 174.900 0.177 0.000 1.039 148 G CA 0.361 45.486 45.100 0.042 0.000 0.759 148 G HN 0.318 nan 8.290 nan 0.000 0.501 149 S N -0.559 115.214 115.700 0.122 0.000 2.560 149 S HA 0.300 4.821 4.470 0.086 0.000 0.284 149 S C 1.390 176.092 174.600 0.170 0.000 1.327 149 S CA 0.677 58.961 58.200 0.140 0.000 1.055 149 S CB 0.498 63.750 63.200 0.087 0.000 0.868 149 S HN 0.296 nan 8.310 nan 0.000 0.506 150 D N 2.517 123.023 120.400 0.176 0.000 2.201 150 D HA 0.089 4.781 4.640 0.086 0.000 0.209 150 D C -0.120 176.237 176.300 0.094 0.000 0.961 150 D CA 0.962 55.053 54.000 0.153 0.000 0.861 150 D CB 0.144 41.047 40.800 0.173 0.000 0.997 150 D HN 0.412 nan 8.370 nan 0.000 0.486 151 I N 1.700 122.262 120.570 -0.012 0.000 2.382 151 I HA 0.102 4.323 4.170 0.086 0.000 0.285 151 I C -0.349 175.674 176.117 -0.156 0.000 1.007 151 I CA -0.554 60.629 61.300 -0.196 0.000 1.142 151 I CB 2.023 39.726 38.000 -0.496 0.000 1.289 151 I HN -0.348 nan 8.210 nan 0.000 0.453 152 V N 6.423 126.304 119.914 -0.056 0.000 2.465 152 V HA 0.429 4.600 4.120 0.086 0.000 0.279 152 V C 0.354 176.433 176.094 -0.026 0.000 1.045 152 V CA -0.578 61.741 62.300 0.031 0.000 0.938 152 V CB 1.275 33.235 31.823 0.228 0.000 0.986 152 V HN 0.511 nan 8.190 nan 0.000 0.467 153 M N 3.771 123.378 119.600 0.010 0.000 2.233 153 M HA 0.498 5.030 4.480 0.086 0.000 0.355 153 M C 0.364 176.697 176.300 0.056 0.000 1.191 153 M CA -0.494 54.820 55.300 0.023 0.000 1.101 153 M CB 1.126 33.746 32.600 0.034 0.000 1.592 153 M HN 0.739 nan 8.290 nan 0.000 0.461 154 A N 3.198 126.025 122.820 0.011 0.000 2.445 154 A HA 0.261 4.633 4.320 0.086 0.000 0.242 154 A C -0.468 177.198 177.584 0.136 0.000 1.075 154 A CA -0.259 51.825 52.037 0.079 0.000 0.777 154 A CB -0.061 18.930 19.000 -0.015 0.000 1.013 154 A HN 0.725 nan 8.150 nan 0.000 0.493 155 F N 3.059 123.043 119.950 0.056 0.000 2.445 155 F HA 0.420 4.997 4.527 0.085 0.000 0.359 155 F C 0.270 176.191 175.800 0.202 0.000 1.101 155 F CA -0.006 58.024 58.000 0.050 0.000 1.177 155 F CB 0.492 39.447 39.000 -0.075 0.000 1.110 155 F HN 0.766 nan 8.300 nan 0.000 0.522 156 D N 3.595 123.816 120.400 -0.298 0.000 2.781 156 D HA 0.238 4.929 4.640 0.086 0.000 0.295 156 D C -1.604 174.641 176.300 -0.091 0.000 1.143 156 D CA -0.761 53.245 54.000 0.010 0.000 1.076 156 D CB 1.200 41.995 40.800 -0.009 0.000 1.444 156 D HN 0.580 nan 8.370 nan 0.000 0.567 157 E N -0.259 119.937 120.200 -0.007 0.000 2.186 157 E HA 0.362 4.763 4.350 0.086 0.000 0.255 157 E C -1.230 175.339 176.600 -0.051 0.000 0.881 157 E CA -0.820 55.557 56.400 -0.039 0.000 0.752 157 E CB 1.031 30.659 29.700 -0.120 0.000 1.176 157 E HN 0.524 nan 8.360 nan 0.000 0.421 158 C N 4.985 124.267 119.300 -0.029 0.000 2.663 158 C HA 0.190 4.702 4.460 0.086 0.000 0.398 158 C C 0.463 175.452 174.990 -0.002 0.000 1.356 158 C CA -0.017 59.016 59.018 0.025 0.000 1.629 158 C CB -1.140 26.705 27.740 0.175 0.000 2.402 158 C HN 0.692 nan 8.230 nan 0.000 0.598 159 T N 9.754 124.316 114.554 0.013 0.000 2.799 159 T HA 0.197 4.598 4.350 0.086 0.000 0.296 159 T C -2.063 172.670 174.700 0.054 0.000 0.947 159 T CA -0.149 61.966 62.100 0.025 0.000 1.141 159 T CB 0.363 69.260 68.868 0.048 0.000 0.891 159 T HN 0.624 nan 8.240 nan 0.000 0.533 160 P HA 0.131 nan 4.420 nan 0.000 0.269 160 P C -1.150 176.224 177.300 0.123 0.000 1.209 160 P CA -0.338 62.794 63.100 0.055 0.000 0.776 160 P CB 0.306 32.011 31.700 0.008 0.000 0.876 161 Y N 4.113 124.411 120.300 -0.003 0.000 2.352 161 Y HA 0.468 5.069 4.550 0.086 0.000 0.339 161 Y C -2.002 173.898 175.900 0.000 0.000 0.992 161 Y CA -2.421 55.678 58.100 -0.002 0.000 1.100 161 Y CB 0.744 39.197 38.460 -0.011 0.000 1.192 161 Y HN 0.368 nan 8.280 nan 0.000 0.458 162 P HA 0.607 nan 4.420 nan 0.000 0.276 162 P C -1.783 175.430 177.300 -0.145 0.000 1.252 162 P CA -0.533 62.163 63.100 -0.674 0.000 0.802 162 P CB 1.551 32.872 31.700 -0.632 0.000 1.035 163 A N 0.636 123.468 122.820 0.020 0.000 2.427 163 A HA 0.584 4.955 4.320 0.086 0.000 0.298 163 A C 0.175 177.907 177.584 0.247 0.000 1.036 163 A CA -0.549 51.566 52.037 0.131 0.000 0.701 163 A CB 0.974 20.084 19.000 0.184 0.000 1.250 163 A HN 0.681 nan 8.150 nan 0.000 0.412 164 T N 0.681 115.306 114.554 0.119 0.000 2.898 164 T HA 0.389 4.790 4.350 0.086 0.000 0.301 164 T C -1.773 172.886 174.700 -0.067 0.000 1.049 164 T CA -0.967 61.163 62.100 0.049 0.000 1.095 164 T CB 0.614 69.472 68.868 -0.016 0.000 0.976 164 T HN 0.258 nan 8.240 nan 0.000 0.539 165 P HA -0.177 nan 4.420 nan 0.000 0.216 165 P C 1.995 179.117 177.300 -0.295 0.000 1.153 165 P CA 1.681 64.378 63.100 -0.672 0.000 0.858 165 P CB -0.109 31.189 31.700 -0.669 0.000 0.789 166 S N -0.593 115.000 115.700 -0.178 0.000 2.355 166 S HA -0.121 4.400 4.470 0.086 0.000 0.222 166 S C 1.991 176.549 174.600 -0.070 0.000 1.031 166 S CA 0.777 58.911 58.200 -0.109 0.000 0.993 166 S CB -0.963 62.187 63.200 -0.083 0.000 0.859 166 S HN 0.063 nan 8.310 nan 0.000 0.453 167 R N 1.649 122.121 120.500 -0.046 0.000 2.081 167 R HA 0.090 4.481 4.340 0.086 0.000 0.235 167 R C 2.773 179.072 176.300 -0.001 0.000 1.131 167 R CA 1.276 57.364 56.100 -0.020 0.000 0.960 167 R CB -0.843 29.455 30.300 -0.002 0.000 0.856 167 R HN 0.582 nan 8.270 nan 0.000 0.436 168 A N 1.328 124.171 122.820 0.039 0.000 1.933 168 A HA -0.080 4.291 4.320 0.086 0.000 0.218 168 A C 2.359 179.969 177.584 0.042 0.000 1.175 168 A CA 1.604 53.701 52.037 0.101 0.000 0.628 168 A CB -0.485 18.695 19.000 0.300 0.000 0.814 168 A HN 0.396 nan 8.150 nan 0.000 0.444 169 A N -0.617 122.195 122.820 -0.013 0.000 1.873 169 A HA -0.032 4.339 4.320 0.086 0.000 0.215 169 A C 2.454 180.012 177.584 -0.043 0.000 1.186 169 A CA 1.949 53.968 52.037 -0.032 0.000 0.616 169 A CB -0.884 18.078 19.000 -0.064 0.000 0.823 169 A HN 0.435 nan 8.150 nan 0.000 0.442 170 S N 0.340 116.009 115.700 -0.053 0.000 2.356 170 S HA -0.135 4.386 4.470 0.086 0.000 0.223 170 S C 2.325 176.864 174.600 -0.102 0.000 1.032 170 S CA 1.602 59.760 58.200 -0.071 0.000 1.005 170 S CB -0.355 62.806 63.200 -0.065 0.000 0.867 170 S HN 0.641 nan 8.310 nan 0.000 0.449 171 S N 1.638 117.284 115.700 -0.090 0.000 2.356 171 S HA -0.063 4.458 4.470 0.086 0.000 0.223 171 S C 1.908 176.429 174.600 -0.133 0.000 1.032 171 S CA 1.204 59.328 58.200 -0.128 0.000 1.005 171 S CB -0.390 62.764 63.200 -0.077 0.000 0.867 171 S HN 0.412 nan 8.310 nan 0.000 0.449 172 M N 1.967 121.526 119.600 -0.068 0.000 2.080 172 M HA -0.142 4.390 4.480 0.086 0.000 0.260 172 M C 1.756 178.017 176.300 -0.065 0.000 1.068 172 M CA 1.760 57.033 55.300 -0.045 0.000 1.109 172 M CB -0.932 31.669 32.600 0.001 0.000 1.342 172 M HN 0.308 nan 8.290 nan 0.000 0.405 173 E N -0.378 119.780 120.200 -0.070 0.000 2.110 173 E HA -0.249 4.153 4.350 0.086 0.000 0.193 173 E C 2.146 178.674 176.600 -0.119 0.000 0.988 173 E CA 1.526 57.885 56.400 -0.068 0.000 0.804 173 E CB -0.324 29.339 29.700 -0.060 0.000 0.745 173 E HN 0.555 nan 8.360 nan 0.000 0.458 174 R N 0.710 121.080 120.500 -0.215 0.000 2.075 174 R HA -0.072 4.319 4.340 0.086 0.000 0.232 174 R C 2.271 178.285 176.300 -0.476 0.000 1.126 174 R CA 1.550 57.402 56.100 -0.412 0.000 0.963 174 R CB -0.072 29.877 30.300 -0.584 0.000 0.858 174 R HN -0.043 nan 8.270 nan 0.000 0.435 175 S N 0.511 116.024 115.700 -0.312 0.000 2.382 175 S HA -0.105 4.416 4.470 0.086 0.000 0.228 175 S C 1.830 176.454 174.600 0.040 0.000 1.027 175 S CA 1.307 59.443 58.200 -0.107 0.000 0.991 175 S CB -0.070 63.094 63.200 -0.061 0.000 0.823 175 S HN 0.292 nan 8.310 nan 0.000 0.469 176 M N 1.161 120.766 119.600 0.007 0.000 2.159 176 M HA 0.014 4.545 4.480 0.086 0.000 0.263 176 M C 1.999 178.370 176.300 0.118 0.000 1.063 176 M CA 1.297 56.642 55.300 0.074 0.000 1.110 176 M CB -1.187 31.442 32.600 0.049 0.000 1.374 176 M HN 0.258 nan 8.290 nan 0.000 0.411 177 R N -1.333 119.209 120.500 0.070 0.000 2.075 177 R HA -0.167 4.224 4.340 0.086 0.000 0.232 177 R C 2.109 178.595 176.300 0.310 0.000 1.126 177 R CA 1.211 57.390 56.100 0.132 0.000 0.963 177 R CB -0.274 30.061 30.300 0.059 0.000 0.858 177 R HN 0.375 nan 8.270 nan 0.000 0.435 178 W N 0.732 122.103 121.300 0.118 0.000 2.402 178 W HA 0.035 4.746 4.660 0.086 0.000 0.286 178 W C 2.345 178.967 176.519 0.172 0.000 1.221 178 W CA 0.546 57.988 57.345 0.163 0.000 1.257 178 W CB -0.817 28.768 29.460 0.209 0.000 1.120 178 W HN 0.170 nan 8.180 nan 0.000 0.551 179 A N 0.356 123.403 122.820 0.378 0.000 1.902 179 A HA -0.231 4.140 4.320 0.086 0.000 0.217 179 A C 2.047 179.850 177.584 0.365 0.000 1.181 179 A CA 2.330 54.574 52.037 0.345 0.000 0.623 179 A CB -0.685 18.492 19.000 0.296 0.000 0.818 179 A HN 0.105 nan 8.150 nan 0.000 0.443 180 K N 0.243 120.807 120.400 0.274 0.000 2.057 180 K HA -0.102 4.269 4.320 0.086 0.000 0.207 180 K C 2.058 178.757 176.600 0.165 0.000 1.049 180 K CA 1.808 58.205 56.287 0.183 0.000 0.931 180 K CB -0.385 32.200 32.500 0.141 0.000 0.714 180 K HN 0.469 nan 8.250 nan 0.000 0.440 181 R N -0.163 120.454 120.500 0.196 0.000 2.081 181 R HA -0.027 4.364 4.340 0.086 0.000 0.235 181 R C 2.451 178.835 176.300 0.140 0.000 1.131 181 R CA 1.620 57.810 56.100 0.150 0.000 0.960 181 R CB -0.350 30.042 30.300 0.153 0.000 0.856 181 R HN 0.148 nan 8.270 nan 0.000 0.436 182 S N 0.558 116.374 115.700 0.192 0.000 2.356 182 S HA -0.177 4.344 4.470 0.086 0.000 0.223 182 S C 1.818 176.542 174.600 0.208 0.000 1.032 182 S CA 1.492 59.812 58.200 0.199 0.000 1.005 182 S CB -0.239 63.109 63.200 0.246 0.000 0.867 182 S HN 0.207 nan 8.310 nan 0.000 0.449 183 R N 2.198 122.813 120.500 0.193 0.000 2.083 183 R HA -0.117 4.275 4.340 0.086 0.000 0.237 183 R C 1.414 177.778 176.300 0.107 0.000 1.137 183 R CA 2.084 58.231 56.100 0.079 0.000 0.951 183 R CB -1.127 29.115 30.300 -0.097 0.000 0.851 183 R HN 0.272 nan 8.270 nan 0.000 0.434 184 D N 0.050 120.503 120.400 0.090 0.000 2.144 184 D HA -0.070 4.622 4.640 0.086 0.000 0.200 184 D C 1.726 178.075 176.300 0.083 0.000 0.978 184 D CA 1.662 55.706 54.000 0.073 0.000 0.833 184 D CB -0.371 40.462 40.800 0.054 0.000 0.961 184 D HN 0.402 nan 8.370 nan 0.000 0.470 185 A N 0.661 123.539 122.820 0.097 0.000 1.877 185 A HA -0.170 4.201 4.320 0.086 0.000 0.216 185 A C 2.111 179.749 177.584 0.090 0.000 1.186 185 A CA 0.992 53.070 52.037 0.068 0.000 0.620 185 A CB -1.032 18.003 19.000 0.059 0.000 0.822 185 A HN 0.237 nan 8.150 nan 0.000 0.443 186 F N 1.356 121.306 119.950 0.001 0.000 2.095 186 F HA -0.201 4.377 4.527 0.085 0.000 0.298 186 F C 1.688 177.473 175.800 -0.024 0.000 1.104 186 F CA 2.213 60.211 58.000 -0.002 0.000 1.232 186 F CB -0.149 38.871 39.000 0.034 0.000 0.987 186 F HN 0.244 nan 8.300 nan 0.000 0.475 187 D N -0.493 120.052 120.400 0.241 0.000 2.219 187 D HA -0.114 4.577 4.640 0.086 0.000 0.205 187 D C 2.378 178.669 176.300 -0.015 0.000 0.970 187 D CA 1.284 55.350 54.000 0.110 0.000 0.851 187 D CB -0.284 40.584 40.800 0.113 0.000 0.943 187 D HN 0.265 nan 8.370 nan 0.000 0.488 188 S N -0.105 115.579 115.700 -0.027 0.000 2.453 188 S HA -0.058 4.463 4.470 0.086 0.000 0.231 188 S C 1.244 175.778 174.600 -0.109 0.000 1.005 188 S CA 0.074 58.242 58.200 -0.053 0.000 0.949 188 S CB 0.248 63.425 63.200 -0.038 0.000 0.774 188 S HN 0.148 nan 8.310 nan 0.000 0.510 189 R N 2.094 122.486 120.500 -0.180 0.000 2.408 189 R HA 0.180 4.571 4.340 0.086 0.000 0.308 189 R C 0.815 176.955 176.300 -0.267 0.000 1.210 189 R CA -0.135 55.804 56.100 -0.268 0.000 1.115 189 R CB 0.134 30.188 30.300 -0.410 0.000 1.127 189 R HN 0.189 nan 8.270 nan 0.000 0.523 190 K N 1.723 122.019 120.400 -0.173 0.000 2.034 190 K HA -0.297 4.074 4.320 0.086 0.000 0.214 190 K C 1.505 178.028 176.600 -0.128 0.000 1.051 190 K CA 2.153 58.365 56.287 -0.126 0.000 0.931 190 K CB 0.018 32.472 32.500 -0.076 0.000 0.715 190 K HN 0.616 nan 8.250 nan 0.000 0.446 191 E N 1.015 121.146 120.200 -0.116 0.000 2.110 191 E HA -0.274 4.127 4.350 0.086 0.000 0.193 191 E C 2.241 178.792 176.600 -0.081 0.000 0.988 191 E CA 1.321 57.688 56.400 -0.055 0.000 0.804 191 E CB 0.097 29.812 29.700 0.025 0.000 0.745 191 E HN 0.326 nan 8.360 nan 0.000 0.458 192 Q N -0.081 119.596 119.800 -0.206 0.000 2.020 192 Q HA -0.116 4.275 4.340 0.086 0.000 0.198 192 Q C 2.114 177.790 176.000 -0.540 0.000 0.974 192 Q CA 1.359 56.974 55.803 -0.313 0.000 0.829 192 Q CB -0.225 28.224 28.738 -0.482 0.000 0.894 192 Q HN 0.307 nan 8.270 nan 0.000 0.433 193 A N 0.796 123.232 122.820 -0.639 0.000 1.978 193 A HA -0.229 4.142 4.320 0.086 0.000 0.220 193 A C 1.647 179.212 177.584 -0.032 0.000 1.170 193 A CA 1.825 53.621 52.037 -0.401 0.000 0.636 193 A CB -0.452 18.443 19.000 -0.176 0.000 0.810 193 A HN 0.583 nan 8.150 nan 0.000 0.448 194 E N -0.970 119.199 120.200 -0.051 0.000 2.385 194 E HA 0.009 4.410 4.350 0.086 0.000 0.194 194 E C 0.806 177.437 176.600 0.053 0.000 1.013 194 E CA 0.431 56.844 56.400 0.021 0.000 0.866 194 E CB 0.083 29.784 29.700 0.002 0.000 0.832 194 E HN 0.575 nan 8.360 nan 0.000 0.500 195 N N -0.310 118.416 118.700 0.045 0.000 2.257 195 N HA 0.150 4.941 4.740 0.086 0.000 0.200 195 N C -0.111 175.473 175.510 0.122 0.000 1.163 195 N CA 0.169 53.262 53.050 0.072 0.000 0.891 195 N CB 1.380 39.890 38.487 0.039 0.000 1.067 195 N HN -0.035 nan 8.380 nan 0.000 0.497 196 A N 0.395 123.314 122.820 0.164 0.000 2.346 196 A HA 0.886 5.258 4.320 0.086 0.000 0.313 196 A C -0.792 177.040 177.584 0.413 0.000 1.140 196 A CA -0.484 51.711 52.037 0.263 0.000 0.826 196 A CB 1.428 20.589 19.000 0.268 0.000 1.332 196 A HN 0.090 nan 8.150 nan 0.000 0.457 197 A N -0.156 122.818 122.820 0.257 0.000 2.354 197 A HA 0.778 5.150 4.320 0.086 0.000 0.321 197 A C -1.028 176.444 177.584 -0.186 0.000 1.125 197 A CA -0.536 51.490 52.037 -0.018 0.000 0.799 197 A CB 1.114 19.933 19.000 -0.302 0.000 1.293 197 A HN 1.008 nan 8.150 nan 0.000 0.452 198 L N 1.243 122.214 121.223 -0.421 0.000 2.381 198 L HA 0.620 5.011 4.340 0.086 0.000 0.274 198 L C -1.822 175.098 176.870 0.083 0.000 0.988 198 L CA -0.492 54.109 54.840 -0.399 0.000 0.824 198 L CB 1.434 42.922 42.059 -0.953 0.000 1.263 198 L HN 0.673 nan 8.230 nan 0.000 0.410 199 F N 1.887 121.668 119.950 -0.281 0.000 2.436 199 F HA 0.604 5.183 4.527 0.087 0.000 0.340 199 F C 0.893 176.279 175.800 -0.690 0.000 1.113 199 F CA -1.050 56.716 58.000 -0.390 0.000 1.022 199 F CB 2.001 40.868 39.000 -0.221 0.000 1.128 199 F HN 0.385 nan 8.300 nan 0.000 0.466 200 G N 3.210 111.300 108.800 -1.184 0.000 2.451 200 G HA2 0.648 4.659 3.960 0.086 0.000 0.303 200 G HA3 0.648 4.659 3.960 0.086 0.000 0.303 200 G C -0.971 173.578 174.900 -0.585 0.000 1.166 200 G CA -0.587 43.603 45.100 -1.515 0.000 0.884 200 G HN 0.529 nan 8.290 nan 0.000 0.514 201 I N 0.535 120.890 120.570 -0.357 0.000 2.418 201 I HA 0.243 4.464 4.170 0.086 0.000 0.287 201 I C 0.133 176.185 176.117 -0.108 0.000 1.008 201 I CA -0.578 60.611 61.300 -0.185 0.000 1.104 201 I CB 2.080 39.989 38.000 -0.150 0.000 1.264 201 I HN 0.410 nan 8.210 nan 0.000 0.438 202 Q N 5.692 125.449 119.800 -0.071 0.000 2.314 202 Q HA 0.239 4.630 4.340 0.086 0.000 0.258 202 Q C -0.839 175.139 176.000 -0.036 0.000 0.954 202 Q CA -0.207 55.577 55.803 -0.033 0.000 0.890 202 Q CB 1.157 29.881 28.738 -0.024 0.000 1.210 202 Q HN 0.529 nan 8.270 nan 0.000 0.410 203 Q N 1.078 120.872 119.800 -0.011 0.000 3.226 203 Q HA 0.557 4.948 4.340 0.086 0.000 0.276 203 Q C 0.051 176.074 176.000 0.038 0.000 1.029 203 Q CA 0.052 55.855 55.803 0.000 0.000 0.854 203 Q CB 1.524 30.258 28.738 -0.007 0.000 1.567 203 Q HN 0.953 nan 8.270 nan 0.000 0.481 204 G N -0.272 108.568 108.800 0.067 0.000 2.164 204 G HA2 -0.182 3.829 3.960 0.086 0.000 0.154 204 G HA3 -0.182 3.829 3.960 0.086 0.000 0.154 204 G C 0.359 175.368 174.900 0.182 0.000 1.014 204 G CA 0.998 46.179 45.100 0.135 0.000 0.683 204 G HN 0.766 nan 8.290 nan 0.000 0.500 205 S N -2.233 113.526 115.700 0.098 0.000 3.938 205 S HA -0.369 4.152 4.470 0.086 0.000 0.624 205 S C 1.860 176.392 174.600 -0.113 0.000 2.186 205 S CA 3.475 61.684 58.200 0.015 0.000 4.144 205 S CB -1.223 62.024 63.200 0.077 0.000 0.230 205 S HN 2.029 nan 8.310 nan 0.000 0.755 206 V N -0.089 119.575 119.914 -0.416 0.000 3.444 206 V HA 0.542 4.713 4.120 0.086 0.000 0.308 206 V C 0.232 176.145 176.094 -0.302 0.000 1.371 206 V CA 0.261 62.360 62.300 -0.336 0.000 1.141 206 V CB -0.688 30.930 31.823 -0.342 0.000 1.037 206 V HN 0.459 nan 8.190 nan 0.000 0.433 207 F N 1.114 121.165 119.950 0.169 0.000 2.411 207 F HA 0.507 5.086 4.527 0.086 0.000 0.355 207 F C 1.575 177.369 175.800 -0.010 0.000 1.117 207 F CA -0.797 57.243 58.000 0.066 0.000 1.139 207 F CB 1.311 40.326 39.000 0.024 0.000 1.120 207 F HN 0.087 nan 8.300 nan 0.000 0.493 208 E N 2.795 122.894 120.200 -0.169 0.000 2.038 208 E HA -0.272 4.129 4.350 0.086 0.000 0.195 208 E C 1.960 178.460 176.600 -0.168 0.000 1.000 208 E CA 1.819 57.888 56.400 -0.552 0.000 0.803 208 E CB 0.035 29.139 29.700 -0.993 0.000 0.750 208 E HN 0.759 nan 8.360 nan 0.000 0.448 209 N N 0.735 119.383 118.700 -0.087 0.000 2.166 209 N HA -0.195 4.596 4.740 0.086 0.000 0.186 209 N C 1.858 177.372 175.510 0.007 0.000 1.019 209 N CA 0.986 54.011 53.050 -0.042 0.000 0.856 209 N CB -0.452 38.010 38.487 -0.042 0.000 0.993 209 N HN 0.175 nan 8.380 nan 0.000 0.426 210 L N 1.090 122.351 121.223 0.064 0.000 2.072 210 L HA 0.065 4.456 4.340 0.086 0.000 0.205 210 L C 2.653 179.572 176.870 0.081 0.000 1.079 210 L CA 1.163 56.053 54.840 0.083 0.000 0.752 210 L CB -0.689 41.468 42.059 0.163 0.000 0.906 210 L HN 0.102 nan 8.230 nan 0.000 0.436 211 R N -0.748 119.818 120.500 0.109 0.000 2.096 211 R HA -0.175 4.217 4.340 0.086 0.000 0.235 211 R C 2.156 178.494 176.300 0.064 0.000 1.127 211 R CA 1.072 57.239 56.100 0.111 0.000 0.968 211 R CB -0.448 29.986 30.300 0.223 0.000 0.861 211 R HN 0.386 nan 8.270 nan 0.000 0.440 212 Q N 1.102 120.926 119.800 0.039 0.000 2.079 212 Q HA -0.118 4.273 4.340 0.086 0.000 0.200 212 Q C 1.925 177.931 176.000 0.010 0.000 0.974 212 Q CA 1.618 57.428 55.803 0.013 0.000 0.840 212 Q CB 0.005 28.737 28.738 -0.011 0.000 0.898 212 Q HN 0.361 nan 8.270 nan 0.000 0.430 213 Q N -0.781 119.027 119.800 0.014 0.000 2.050 213 Q HA -0.140 4.251 4.340 0.086 0.000 0.202 213 Q C 2.221 178.236 176.000 0.025 0.000 0.980 213 Q CA 1.526 57.337 55.803 0.014 0.000 0.840 213 Q CB -0.330 28.414 28.738 0.010 0.000 0.898 213 Q HN 0.376 nan 8.270 nan 0.000 0.424 214 S N 0.196 115.914 115.700 0.030 0.000 2.359 214 S HA -0.215 4.306 4.470 0.086 0.000 0.224 214 S C 1.994 176.621 174.600 0.044 0.000 1.035 214 S CA 1.234 59.456 58.200 0.037 0.000 1.018 214 S CB -0.266 62.953 63.200 0.033 0.000 0.876 214 S HN 0.463 nan 8.310 nan 0.000 0.448 215 A N 1.557 124.390 122.820 0.022 0.000 1.902 215 A HA -0.125 4.246 4.320 0.086 0.000 0.217 215 A C 1.920 179.505 177.584 0.002 0.000 1.181 215 A CA 1.902 53.935 52.037 -0.007 0.000 0.623 215 A CB -0.914 18.060 19.000 -0.045 0.000 0.818 215 A HN 0.603 nan 8.150 nan 0.000 0.443 216 D N 0.161 120.567 120.400 0.010 0.000 2.117 216 D HA -0.072 4.619 4.640 0.086 0.000 0.197 216 D C 2.250 178.581 176.300 0.052 0.000 0.987 216 D CA 1.547 55.557 54.000 0.017 0.000 0.829 216 D CB -0.482 40.325 40.800 0.012 0.000 0.961 216 D HN 0.434 nan 8.370 nan 0.000 0.460 217 A N 0.802 123.662 122.820 0.067 0.000 1.902 217 A HA -0.143 4.229 4.320 0.086 0.000 0.217 217 A C 2.161 179.845 177.584 0.167 0.000 1.181 217 A CA 0.933 53.027 52.037 0.095 0.000 0.623 217 A CB -0.578 18.473 19.000 0.084 0.000 0.818 217 A HN 0.115 nan 8.150 nan 0.000 0.443 218 L N -0.451 120.900 121.223 0.214 0.000 2.056 218 L HA -0.074 4.317 4.340 0.086 0.000 0.207 218 L C 2.943 180.112 176.870 0.498 0.000 1.078 218 L CA 1.911 57.000 54.840 0.415 0.000 0.749 218 L CB -1.151 41.130 42.059 0.370 0.000 0.901 218 L HN 0.400 nan 8.230 nan 0.000 0.433 219 A N -1.140 121.841 122.820 0.267 0.000 1.969 219 A HA -0.199 4.172 4.320 0.086 0.000 0.218 219 A C 2.254 179.920 177.584 0.136 0.000 1.169 219 A CA 1.503 53.644 52.037 0.173 0.000 0.635 219 A CB -0.420 18.571 19.000 -0.014 0.000 0.810 219 A HN 0.397 nan 8.150 nan 0.000 0.445 220 E N 0.545 120.810 120.200 0.108 0.000 2.077 220 E HA -0.155 4.247 4.350 0.086 0.000 0.193 220 E C 1.743 178.367 176.600 0.041 0.000 0.989 220 E CA 1.372 57.811 56.400 0.064 0.000 0.800 220 E CB -0.276 29.459 29.700 0.059 0.000 0.746 220 E HN 0.482 nan 8.360 nan 0.000 0.452 221 I N 0.100 120.704 120.570 0.056 0.000 2.202 221 I HA 0.034 4.255 4.170 0.086 0.000 0.242 221 I C 1.194 177.171 176.117 -0.234 0.000 1.091 221 I CA 1.514 62.763 61.300 -0.084 0.000 1.368 221 I CB -1.710 36.237 38.000 -0.088 0.000 1.058 221 I HN 0.287 nan 8.210 nan 0.000 0.410 222 G N 1.298 110.006 108.800 -0.152 0.000 3.409 222 G HA2 -0.168 3.843 3.960 0.086 0.000 0.686 222 G HA3 -0.168 3.843 3.960 0.086 0.000 0.686 222 G C -0.918 173.662 174.900 -0.534 0.000 1.017 222 G CA -0.729 44.291 45.100 -0.134 0.000 0.854 222 G HN 0.081 nan 8.290 nan 0.000 0.508 223 F N 0.499 120.370 119.950 -0.132 0.000 2.650 223 F HA 0.543 5.122 4.527 0.086 0.000 0.320 223 F C 1.023 176.551 175.800 -0.454 0.000 1.091 223 F CA -0.959 56.781 58.000 -0.432 0.000 0.962 223 F CB 1.573 40.097 39.000 -0.793 0.000 1.363 223 F HN 0.336 nan 8.300 nan 0.000 0.482 224 D N 0.319 120.539 120.400 -0.301 0.000 2.277 224 D HA 0.194 4.885 4.640 0.086 0.000 0.208 224 D C 0.617 176.561 176.300 -0.594 0.000 0.962 224 D CA 0.892 54.614 54.000 -0.462 0.000 0.865 224 D CB 0.417 40.698 40.800 -0.864 0.000 0.939 224 D HN 0.586 nan 8.370 nan 0.000 0.510 225 G N -0.765 107.374 108.800 -1.101 0.000 2.677 225 G HA2 0.473 4.485 3.960 0.086 0.000 0.291 225 G HA3 0.473 4.485 3.960 0.086 0.000 0.291 225 G C -2.047 171.969 174.900 -1.474 0.000 1.435 225 G CA -0.728 43.384 45.100 -1.646 0.000 0.826 225 G HN -0.089 nan 8.290 nan 0.000 0.491 226 Y N -0.112 119.826 120.300 -0.604 0.000 2.373 226 Y HA 0.703 5.304 4.550 0.086 0.000 0.336 226 Y C 0.516 176.315 175.900 -0.169 0.000 0.979 226 Y CA -0.705 57.213 58.100 -0.302 0.000 1.080 226 Y CB 2.370 40.739 38.460 -0.152 0.000 1.190 226 Y HN 0.817 nan 8.280 nan 0.000 0.446 227 A N 2.138 124.933 122.820 -0.042 0.000 2.306 227 A HA 0.786 5.158 4.320 0.086 0.000 0.330 227 A C -1.074 176.429 177.584 -0.136 0.000 1.146 227 A CA -0.752 51.229 52.037 -0.093 0.000 0.827 227 A CB 0.833 19.704 19.000 -0.215 0.000 1.178 227 A HN 0.535 nan 8.150 nan 0.000 0.490 228 V N 2.481 122.285 119.914 -0.183 0.000 2.318 228 V HA 0.523 4.694 4.120 0.086 0.000 0.271 228 V C 0.981 176.957 176.094 -0.196 0.000 1.030 228 V CA 0.179 62.386 62.300 -0.156 0.000 0.844 228 V CB 0.550 32.288 31.823 -0.142 0.000 1.015 228 V HN 1.095 nan 8.190 nan 0.000 0.460 229 G N 2.589 111.293 108.800 -0.160 0.000 2.511 229 G HA2 0.550 4.561 3.960 0.086 0.000 0.316 229 G HA3 0.550 4.561 3.960 0.086 0.000 0.316 229 G C 0.896 175.734 174.900 -0.103 0.000 1.210 229 G CA -0.056 44.949 45.100 -0.158 0.000 0.969 229 G HN 1.497 nan 8.290 nan 0.000 0.492 230 G N -1.501 107.253 108.800 -0.076 0.000 2.166 230 G HA2 -0.247 3.764 3.960 0.086 0.000 0.260 230 G HA3 -0.247 3.764 3.960 0.086 0.000 0.260 230 G C 0.851 175.709 174.900 -0.069 0.000 0.986 230 G CA 0.699 45.779 45.100 -0.032 0.000 0.683 230 G HN 0.649 nan 8.290 nan 0.000 0.527 231 L N -0.481 120.681 121.223 -0.101 0.000 2.693 231 L HA 0.466 4.857 4.340 0.086 0.000 0.235 231 L C 1.841 178.648 176.870 -0.105 0.000 1.127 231 L CA 0.660 55.425 54.840 -0.125 0.000 0.914 231 L CB 0.473 42.464 42.059 -0.113 0.000 1.193 231 L HN 0.382 nan 8.230 nan 0.000 0.502 232 A N 0.697 123.470 122.820 -0.079 0.000 3.293 232 A HA 0.412 4.784 4.320 0.086 0.000 0.282 232 A C 0.877 178.465 177.584 0.006 0.000 1.394 232 A CA -0.074 51.934 52.037 -0.048 0.000 1.118 232 A CB -0.418 18.532 19.000 -0.084 0.000 1.133 232 A HN 0.150 nan 8.150 nan 0.000 0.627 233 V N -3.116 116.784 119.914 -0.025 0.000 3.330 233 V HA 0.573 4.744 4.120 0.086 0.000 0.309 233 V C 0.840 176.955 176.094 0.035 0.000 1.481 233 V CA 0.189 62.509 62.300 0.034 0.000 1.068 233 V CB -0.594 31.263 31.823 0.057 0.000 0.935 233 V HN 1.589 nan 8.190 nan 0.000 0.453 234 G N 2.384 111.168 108.800 -0.026 0.000 2.303 234 G HA2 -0.203 3.809 3.960 0.086 0.000 0.260 234 G HA3 -0.203 3.809 3.960 0.086 0.000 0.260 234 G C 0.451 175.337 174.900 -0.022 0.000 1.106 234 G CA 0.460 45.565 45.100 0.009 0.000 0.900 234 G HN 0.825 nan 8.290 nan 0.000 0.495 235 E N 0.285 120.323 120.200 -0.270 0.000 2.452 235 E HA 0.414 4.815 4.350 0.086 0.000 0.197 235 E C 1.126 177.629 176.600 -0.162 0.000 1.022 235 E CA 0.825 56.964 56.400 -0.435 0.000 0.890 235 E CB 0.442 29.570 29.700 -0.954 0.000 0.918 235 E HN 2.085 nan 8.360 nan 0.000 0.496 236 G N 2.058 110.778 108.800 -0.134 0.000 2.712 236 G HA2 -0.276 3.735 3.960 0.086 0.000 0.686 236 G HA3 -0.276 3.735 3.960 0.086 0.000 0.686 236 G C 0.131 174.913 174.900 -0.196 0.000 1.181 236 G CA 0.017 45.046 45.100 -0.118 0.000 0.762 236 G HN 0.173 nan 8.290 nan 0.000 0.641 237 Q N -0.017 119.629 119.800 -0.257 0.000 2.096 237 Q HA -0.172 4.220 4.340 0.086 0.000 0.204 237 Q C 1.940 177.591 176.000 -0.582 0.000 0.982 237 Q CA 2.269 57.766 55.803 -0.510 0.000 0.850 237 Q CB -0.121 28.257 28.738 -0.600 0.000 0.901 237 Q HN 0.698 nan 8.270 nan 0.000 0.422 238 D N 0.257 120.462 120.400 -0.324 0.000 2.104 238 D HA -0.200 4.492 4.640 0.086 0.000 0.194 238 D C 1.807 178.058 176.300 -0.082 0.000 0.994 238 D CA 1.549 55.452 54.000 -0.161 0.000 0.830 238 D CB -0.183 40.569 40.800 -0.080 0.000 0.959 238 D HN 0.334 nan 8.370 nan 0.000 0.452 239 E N 0.714 120.853 120.200 -0.102 0.000 2.051 239 E HA -0.137 4.265 4.350 0.086 0.000 0.192 239 E C 2.130 178.666 176.600 -0.107 0.000 0.991 239 E CA 0.720 57.069 56.400 -0.085 0.000 0.799 239 E CB -0.332 29.304 29.700 -0.108 0.000 0.748 239 E HN 0.213 nan 8.360 nan 0.000 0.449 240 M N -0.727 118.788 119.600 -0.142 0.000 2.080 240 M HA -0.175 4.356 4.480 0.086 0.000 0.260 240 M C 1.489 177.833 176.300 0.073 0.000 1.068 240 M CA 1.593 56.841 55.300 -0.087 0.000 1.109 240 M CB -0.202 32.345 32.600 -0.089 0.000 1.342 240 M HN 0.130 nan 8.290 nan 0.000 0.405 241 F N 0.493 120.390 119.950 -0.089 0.000 2.126 241 F HA -0.180 4.398 4.527 0.085 0.000 0.299 241 F C 2.694 178.413 175.800 -0.135 0.000 1.096 241 F CA 1.604 59.557 58.000 -0.078 0.000 1.255 241 F CB -1.419 37.563 39.000 -0.031 0.000 0.997 241 F HN 0.285 nan 8.300 nan 0.000 0.479 242 R N 0.388 120.930 120.500 0.070 0.000 2.083 242 R HA -0.156 4.235 4.340 0.086 0.000 0.237 242 R C 2.152 178.249 176.300 -0.339 0.000 1.137 242 R CA 1.908 57.983 56.100 -0.042 0.000 0.951 242 R CB -0.495 29.814 30.300 0.015 0.000 0.851 242 R HN 0.136 nan 8.270 nan 0.000 0.434 243 V N 1.350 121.015 119.914 -0.416 0.000 2.343 243 V HA -0.242 3.929 4.120 0.086 0.000 0.247 243 V C 2.394 177.961 176.094 -0.878 0.000 1.051 243 V CA 1.641 63.419 62.300 -0.869 0.000 1.036 243 V CB -0.420 31.166 31.823 -0.395 0.000 0.654 243 V HN 0.357 nan 8.190 nan 0.000 0.451 244 L N -0.259 120.725 121.223 -0.398 0.000 2.083 244 L HA -0.189 4.202 4.340 0.086 0.000 0.209 244 L C 2.455 179.159 176.870 -0.276 0.000 1.083 244 L CA 1.488 56.170 54.840 -0.263 0.000 0.752 244 L CB -0.800 41.200 42.059 -0.099 0.000 0.899 244 L HN 0.369 nan 8.230 nan 0.000 0.433 245 D N 0.489 120.725 120.400 -0.273 0.000 2.116 245 D HA -0.233 4.458 4.640 0.086 0.000 0.193 245 D C 1.847 178.100 176.300 -0.077 0.000 0.998 245 D CA 1.917 55.830 54.000 -0.145 0.000 0.836 245 D CB -0.180 40.579 40.800 -0.068 0.000 0.951 245 D HN 0.492 nan 8.370 nan 0.000 0.449 246 F N -0.482 119.462 119.950 -0.009 0.000 2.714 246 F HA 0.375 4.954 4.527 0.086 0.000 0.294 246 F C 2.077 177.857 175.800 -0.035 0.000 1.120 246 F CA -0.190 57.800 58.000 -0.016 0.000 1.398 246 F CB -0.404 38.593 39.000 -0.005 0.000 1.120 246 F HN -0.256 nan 8.300 nan 0.000 0.589 247 S N 1.000 116.673 115.700 -0.045 0.000 2.371 247 S HA -0.044 4.477 4.470 0.086 0.000 0.221 247 S C 2.167 176.726 174.600 -0.069 0.000 1.036 247 S CA 1.158 59.374 58.200 0.028 0.000 0.965 247 S CB -0.499 62.636 63.200 -0.108 0.000 0.845 247 S HN 0.247 nan 8.310 nan 0.000 0.475 248 V N 2.908 122.740 119.914 -0.137 0.000 2.332 248 V HA -0.098 4.073 4.120 0.086 0.000 0.248 248 V C -0.909 175.056 176.094 -0.215 0.000 1.055 248 V CA 1.633 63.802 62.300 -0.218 0.000 1.038 248 V CB -1.892 29.827 31.823 -0.173 0.000 0.651 248 V HN 0.331 nan 8.190 nan 0.000 0.450 249 P HA -0.103 nan 4.420 nan 0.000 0.222 249 P C 1.786 179.046 177.300 -0.067 0.000 1.147 249 P CA 1.327 64.395 63.100 -0.053 0.000 0.790 249 P CB -0.116 31.586 31.700 0.003 0.000 0.780 250 M N -1.793 117.764 119.600 -0.071 0.000 2.319 250 M HA -0.037 4.494 4.480 0.086 0.000 0.265 250 M C 0.775 176.984 176.300 -0.152 0.000 1.068 250 M CA 0.944 56.200 55.300 -0.073 0.000 1.118 250 M CB -0.613 31.969 32.600 -0.029 0.000 1.395 250 M HN -0.099 nan 8.290 nan 0.000 0.435 251 L N 0.645 121.720 121.223 -0.246 0.000 2.436 251 L HA 0.222 4.614 4.340 0.086 0.000 0.265 251 L C -2.088 174.611 176.870 -0.286 0.000 1.168 251 L CA -2.140 52.471 54.840 -0.381 0.000 0.815 251 L CB -0.481 41.282 42.059 -0.493 0.000 1.109 251 L HN -0.235 nan 8.230 nan 0.000 0.462 252 P HA -0.043 nan 4.420 nan 0.000 0.264 252 P C -0.106 177.269 177.300 0.124 0.000 1.193 252 P CA 0.255 63.274 63.100 -0.135 0.000 0.763 252 P CB 0.573 32.152 31.700 -0.201 0.000 0.810 253 D N 2.345 122.823 120.400 0.129 0.000 2.178 253 D HA -0.170 4.521 4.640 0.086 0.000 0.202 253 D C 0.964 177.377 176.300 0.188 0.000 0.974 253 D CA 0.996 55.116 54.000 0.200 0.000 0.841 253 D CB -0.014 40.858 40.800 0.121 0.000 0.953 253 D HN 0.381 nan 8.370 nan 0.000 0.478 254 D N -0.615 119.889 120.400 0.174 0.000 2.324 254 D HA -0.018 4.673 4.640 0.086 0.000 0.235 254 D C -0.153 176.384 176.300 0.394 0.000 1.095 254 D CA 0.215 54.342 54.000 0.212 0.000 0.871 254 D CB 0.032 40.916 40.800 0.139 0.000 0.906 254 D HN 0.023 nan 8.370 nan 0.000 0.522 255 K N 0.454 121.047 120.400 0.322 0.000 2.385 255 K HA 0.471 4.842 4.320 0.086 0.000 0.248 255 K C -2.877 173.517 176.600 -0.343 0.000 0.955 255 K CA -2.346 54.056 56.287 0.191 0.000 0.816 255 K CB 1.501 34.184 32.500 0.305 0.000 1.250 255 K HN -0.144 nan 8.250 nan 0.000 0.434 256 P HA 0.042 nan 4.420 nan 0.000 0.267 256 P C -0.839 176.247 177.300 -0.357 0.000 1.200 256 P CA 0.265 62.827 63.100 -0.898 0.000 0.772 256 P CB 0.320 31.636 31.700 -0.639 0.000 0.855 257 H N 1.790 120.758 119.070 -0.169 0.000 2.587 257 H HA 0.271 4.878 4.556 0.086 0.000 0.325 257 H C -0.964 174.342 175.328 -0.036 0.000 1.012 257 H CA -0.414 55.589 56.048 -0.076 0.000 1.213 257 H CB 0.319 30.045 29.762 -0.060 0.000 1.431 257 H HN 0.373 nan 8.280 nan 0.000 0.492 258 Y N 4.501 124.781 120.300 -0.034 0.000 2.356 258 Y HA 0.311 4.913 4.550 0.087 0.000 0.334 258 Y C -1.279 174.525 175.900 -0.160 0.000 0.958 258 Y CA -1.642 56.396 58.100 -0.103 0.000 1.196 258 Y CB 0.653 39.155 38.460 0.069 0.000 1.137 258 Y HN 0.472 nan 8.280 nan 0.000 0.485 259 L N 7.848 128.962 121.223 -0.182 0.000 2.268 259 L HA 0.409 4.800 4.340 0.086 0.000 0.289 259 L C -0.577 176.103 176.870 -0.316 0.000 1.064 259 L CA -0.169 54.502 54.840 -0.282 0.000 0.824 259 L CB 0.055 41.981 42.059 -0.222 0.000 1.202 259 L HN 0.711 nan 8.230 nan 0.000 0.433 260 M N 4.839 124.099 119.600 -0.567 0.000 2.228 260 M HA 0.257 4.788 4.480 0.086 0.000 0.351 260 M C 1.418 177.586 176.300 -0.219 0.000 1.233 260 M CA 0.732 55.716 55.300 -0.527 0.000 1.129 260 M CB 0.521 32.739 32.600 -0.637 0.000 1.604 260 M HN 0.867 nan 8.290 nan 0.000 0.457 261 G N 2.362 111.097 108.800 -0.109 0.000 2.168 261 G HA2 -0.194 3.817 3.960 0.086 0.000 0.257 261 G HA3 -0.194 3.817 3.960 0.086 0.000 0.257 261 G C -0.235 174.695 174.900 0.049 0.000 0.997 261 G CA -0.095 44.967 45.100 -0.063 0.000 0.708 261 G HN 0.581 nan 8.290 nan 0.000 0.520 262 V N -0.057 119.949 119.914 0.152 0.000 2.370 262 V HA 0.734 4.906 4.120 0.086 0.000 0.283 262 V C 1.105 177.433 176.094 0.390 0.000 1.023 262 V CA 0.558 63.010 62.300 0.252 0.000 0.857 262 V CB 1.355 33.358 31.823 0.300 0.000 0.985 262 V HN 0.648 nan 8.190 nan 0.000 0.443 263 G N 3.779 112.771 108.800 0.319 0.000 3.040 263 G HA2 0.111 4.122 3.960 0.086 0.000 0.214 263 G HA3 0.111 4.122 3.960 0.086 0.000 0.214 263 G C 0.416 175.498 174.900 0.304 0.000 1.093 263 G CA -0.336 45.001 45.100 0.394 0.000 0.931 263 G HN 0.524 nan 8.290 nan 0.000 0.632 264 K N 1.320 121.853 120.400 0.222 0.000 2.489 264 K HA 0.124 4.496 4.320 0.086 0.000 0.278 264 K C -1.610 174.991 176.600 0.001 0.000 1.000 264 K CA -1.133 55.255 56.287 0.168 0.000 1.012 264 K CB 1.486 34.117 32.500 0.220 0.000 0.903 264 K HN -0.103 nan 8.250 nan 0.000 0.485 265 P HA -0.243 nan 4.420 nan 0.000 0.216 265 P C 0.739 177.926 177.300 -0.188 0.000 1.157 265 P CA 1.394 64.246 63.100 -0.414 0.000 0.880 265 P CB 0.193 31.572 31.700 -0.535 0.000 0.791 266 D N -1.246 119.215 120.400 0.101 0.000 2.178 266 D HA -0.159 4.532 4.640 0.086 0.000 0.201 266 D C 1.388 177.881 176.300 0.320 0.000 0.980 266 D CA 1.166 55.382 54.000 0.359 0.000 0.842 266 D CB -0.624 40.581 40.800 0.676 0.000 0.948 266 D HN 0.010 nan 8.370 nan 0.000 0.472 267 D N -0.470 120.080 120.400 0.250 0.000 2.117 267 D HA -0.107 4.585 4.640 0.086 0.000 0.198 267 D C 2.094 178.556 176.300 0.271 0.000 0.982 267 D CA 0.482 54.682 54.000 0.334 0.000 0.828 267 D CB -0.180 40.763 40.800 0.238 0.000 0.967 267 D HN 0.244 nan 8.370 nan 0.000 0.464 268 I N 0.578 121.139 120.570 -0.016 0.000 2.127 268 I HA -0.221 4.001 4.170 0.086 0.000 0.241 268 I C 2.533 178.543 176.117 -0.177 0.000 1.075 268 I CA 0.727 61.772 61.300 -0.425 0.000 1.334 268 I CB -0.777 36.779 38.000 -0.739 0.000 1.040 268 I HN -0.113 nan 8.210 nan 0.000 0.405 269 V N 0.717 120.571 119.914 -0.101 0.000 2.287 269 V HA -0.252 3.919 4.120 0.086 0.000 0.248 269 V C 2.559 178.738 176.094 0.143 0.000 1.053 269 V CA 2.191 64.520 62.300 0.047 0.000 1.027 269 V CB -1.657 30.115 31.823 -0.086 0.000 0.646 269 V HN 0.569 nan 8.190 nan 0.000 0.447 270 G N -0.779 108.083 108.800 0.103 0.000 2.432 270 G HA2 -0.151 3.861 3.960 0.086 0.000 0.219 270 G HA3 -0.151 3.861 3.960 0.086 0.000 0.219 270 G C 1.713 176.448 174.900 -0.274 0.000 1.135 270 G CA 0.991 45.962 45.100 -0.216 0.000 0.767 270 G HN 0.619 nan 8.290 nan 0.000 0.550 271 A N 0.120 122.983 122.820 0.071 0.000 1.929 271 A HA 0.161 4.532 4.320 0.086 0.000 0.216 271 A C 2.549 180.286 177.584 0.255 0.000 1.176 271 A CA 1.544 53.711 52.037 0.216 0.000 0.628 271 A CB -0.466 18.884 19.000 0.584 0.000 0.816 271 A HN 0.220 nan 8.150 nan 0.000 0.444 272 V N 0.338 120.451 119.914 0.332 0.000 2.427 272 V HA -0.242 3.929 4.120 0.086 0.000 0.248 272 V C 2.253 178.465 176.094 0.197 0.000 1.051 272 V CA 2.124 64.574 62.300 0.250 0.000 1.048 272 V CB -0.830 31.078 31.823 0.141 0.000 0.666 272 V HN 0.630 nan 8.190 nan 0.000 0.456 273 E N -0.083 120.291 120.200 0.289 0.000 2.265 273 E HA -0.166 4.235 4.350 0.086 0.000 0.196 273 E C 1.946 178.603 176.600 0.095 0.000 0.996 273 E CA 0.742 57.309 56.400 0.278 0.000 0.832 273 E CB -0.074 29.703 29.700 0.130 0.000 0.756 273 E HN 0.552 nan 8.360 nan 0.000 0.491 274 R N -0.873 119.646 120.500 0.031 0.000 2.427 274 R HA 0.150 4.542 4.340 0.086 0.000 0.262 274 R C 0.773 177.094 176.300 0.035 0.000 0.943 274 R CA 0.438 56.533 56.100 -0.009 0.000 1.081 274 R CB 1.063 31.306 30.300 -0.096 0.000 1.166 274 R HN 0.189 nan 8.270 nan 0.000 0.534 275 G N 0.989 109.843 108.800 0.089 0.000 2.163 275 G HA2 -0.218 3.794 3.960 0.086 0.000 0.213 275 G HA3 -0.218 3.794 3.960 0.086 0.000 0.213 275 G C -0.063 174.961 174.900 0.206 0.000 0.991 275 G CA -0.581 44.608 45.100 0.150 0.000 0.653 275 G HN 0.096 nan 8.290 nan 0.000 0.518 276 I N 1.807 122.457 120.570 0.134 0.000 2.474 276 I HA 0.349 4.570 4.170 0.086 0.000 0.287 276 I C 0.871 177.017 176.117 0.048 0.000 1.048 276 I CA -0.330 61.000 61.300 0.050 0.000 1.383 276 I CB 1.146 39.077 38.000 -0.115 0.000 1.412 276 I HN 0.067 nan 8.210 nan 0.000 0.531 277 D N 4.902 125.283 120.400 -0.032 0.000 2.454 277 D HA 0.198 4.889 4.640 0.086 0.000 0.219 277 D C 0.149 176.448 176.300 -0.002 0.000 1.081 277 D CA 0.766 54.771 54.000 0.007 0.000 0.867 277 D CB 0.523 41.278 40.800 -0.074 0.000 1.054 277 D HN 0.366 nan 8.370 nan 0.000 0.500 278 M N 0.271 119.762 119.600 -0.183 0.000 2.457 278 M HA 0.437 4.968 4.480 0.086 0.000 0.300 278 M C -1.424 174.660 176.300 -0.359 0.000 1.141 278 M CA -0.583 54.627 55.300 -0.150 0.000 0.901 278 M CB 2.852 35.333 32.600 -0.199 0.000 1.687 278 M HN -0.308 nan 8.290 nan 0.000 0.449 279 F N 0.182 120.181 119.950 0.081 0.000 2.629 279 F HA 0.676 5.254 4.527 0.085 0.000 0.316 279 F C -0.620 175.088 175.800 -0.155 0.000 1.081 279 F CA -0.755 57.328 58.000 0.139 0.000 0.954 279 F CB 1.914 41.088 39.000 0.290 0.000 1.337 279 F HN 0.573 nan 8.300 nan 0.000 0.474 280 D N -0.123 120.330 120.400 0.089 0.000 2.717 280 D HA 0.524 5.215 4.640 0.086 0.000 0.223 280 D C -1.781 174.488 176.300 -0.053 0.000 1.240 280 D CA -0.308 53.529 54.000 -0.271 0.000 0.801 280 D CB 1.996 42.728 40.800 -0.114 0.000 1.556 280 D HN 0.740 nan 8.370 nan 0.000 0.462 281 C N 1.290 120.524 119.300 -0.110 0.000 3.268 281 C HA 0.286 4.797 4.460 0.086 0.000 0.374 281 C C 0.753 175.773 174.990 0.051 0.000 1.126 281 C CA -0.246 58.816 59.018 0.072 0.000 1.162 281 C CB 0.975 28.854 27.740 0.231 0.000 1.503 281 C HN 0.628 nan 8.230 nan 0.000 0.538 282 V N 3.249 123.189 119.914 0.044 0.000 3.608 282 V HA 0.139 4.310 4.120 0.086 0.000 0.269 282 V C 1.764 177.894 176.094 0.061 0.000 1.245 282 V CA 1.208 63.527 62.300 0.032 0.000 1.138 282 V CB -0.754 31.084 31.823 0.024 0.000 0.841 282 V HN 0.872 nan 8.190 nan 0.000 0.451 283 L N 0.688 121.971 121.223 0.100 0.000 2.021 283 L HA -0.137 4.254 4.340 0.086 0.000 0.215 283 L C 0.191 177.176 176.870 0.192 0.000 1.074 283 L CA 2.643 57.584 54.840 0.167 0.000 0.760 283 L CB -1.141 41.067 42.059 0.249 0.000 0.889 283 L HN 0.346 nan 8.230 nan 0.000 0.433 284 P HA -0.164 nan 4.420 nan 0.000 0.215 284 P C 1.616 178.975 177.300 0.099 0.000 1.157 284 P CA 2.424 65.576 63.100 0.087 0.000 0.868 284 P CB -0.199 31.336 31.700 -0.275 0.000 0.788 285 T N -1.191 113.390 114.554 0.046 0.000 2.732 285 T HA -0.154 4.247 4.350 0.086 0.000 0.261 285 T C 1.865 176.581 174.700 0.027 0.000 1.040 285 T CA 1.068 63.185 62.100 0.028 0.000 1.145 285 T CB -1.030 67.839 68.868 0.001 0.000 0.866 285 T HN 0.189 nan 8.240 nan 0.000 0.427 286 R N 1.460 121.980 120.500 0.034 0.000 2.120 286 R HA 0.059 4.451 4.340 0.086 0.000 0.234 286 R C 2.345 178.657 176.300 0.019 0.000 1.123 286 R CA 1.607 57.722 56.100 0.025 0.000 0.975 286 R CB -0.931 29.391 30.300 0.037 0.000 0.866 286 R HN 0.321 nan 8.270 nan 0.000 0.446 287 S N 0.575 116.301 115.700 0.043 0.000 2.547 287 S HA 0.006 4.527 4.470 0.086 0.000 0.235 287 S C 1.753 176.337 174.600 -0.026 0.000 0.980 287 S CA 0.791 58.989 58.200 -0.002 0.000 0.941 287 S CB 0.183 63.390 63.200 0.011 0.000 0.763 287 S HN 0.702 nan 8.310 nan 0.000 0.532 288 G N 1.241 110.040 108.800 -0.001 0.000 2.430 288 G HA2 -0.077 3.935 3.960 0.086 0.000 0.216 288 G HA3 -0.077 3.935 3.960 0.086 0.000 0.216 288 G C 1.550 176.421 174.900 -0.048 0.000 1.146 288 G CA 0.057 45.148 45.100 -0.016 0.000 0.793 288 G HN 0.359 nan 8.290 nan 0.000 0.537 289 R N 0.479 120.953 120.500 -0.044 0.000 2.128 289 R HA -0.013 4.378 4.340 0.086 0.000 0.211 289 R C 2.333 178.597 176.300 -0.061 0.000 1.067 289 R CA 1.000 57.066 56.100 -0.057 0.000 1.010 289 R CB -0.158 30.115 30.300 -0.044 0.000 0.922 289 R HN 0.503 nan 8.270 nan 0.000 0.457 290 N N -0.392 118.278 118.700 -0.051 0.000 2.453 290 N HA -0.048 4.744 4.740 0.086 0.000 0.183 290 N C 1.078 176.546 175.510 -0.070 0.000 1.041 290 N CA 1.325 54.344 53.050 -0.052 0.000 0.900 290 N CB 0.031 38.495 38.487 -0.038 0.000 0.961 290 N HN 0.248 nan 8.380 nan 0.000 0.443 291 G N -1.077 107.671 108.800 -0.087 0.000 2.176 291 G HA2 -0.319 3.692 3.960 0.086 0.000 0.232 291 G HA3 -0.319 3.692 3.960 0.086 0.000 0.232 291 G C -0.361 174.456 174.900 -0.139 0.000 0.986 291 G CA 0.114 45.151 45.100 -0.105 0.000 0.643 291 G HN 0.687 nan 8.290 nan 0.000 0.522 292 Q N 0.550 120.251 119.800 -0.165 0.000 2.295 292 Q HA 0.653 5.044 4.340 0.086 0.000 0.259 292 Q C 0.004 175.785 176.000 -0.365 0.000 0.976 292 Q CA 0.233 55.871 55.803 -0.276 0.000 0.923 292 Q CB 0.828 29.383 28.738 -0.306 0.000 1.185 292 Q HN 0.926 nan 8.270 nan 0.000 0.410 293 A N 4.689 127.267 122.820 -0.403 0.000 2.331 293 A HA 0.590 4.961 4.320 0.086 0.000 0.320 293 A C -1.323 175.974 177.584 -0.477 0.000 1.138 293 A CA -0.645 51.195 52.037 -0.328 0.000 0.790 293 A CB 0.569 19.409 19.000 -0.267 0.000 1.206 293 A HN 0.742 nan 8.150 nan 0.000 0.470 294 F N 1.717 121.507 119.950 -0.267 0.000 2.412 294 F HA 0.534 5.110 4.527 0.082 0.000 0.348 294 F C 1.357 176.580 175.800 -0.960 0.000 1.102 294 F CA 0.669 58.248 58.000 -0.703 0.000 1.196 294 F CB 1.778 40.124 39.000 -1.090 0.000 1.144 294 F HN 0.653 nan 8.300 nan 0.000 0.541 295 T N -1.577 112.592 114.554 -0.642 0.000 2.883 295 T HA 0.269 4.671 4.350 0.086 0.000 0.296 295 T C 0.062 174.655 174.700 -0.178 0.000 1.117 295 T CA -0.888 60.968 62.100 -0.407 0.000 1.006 295 T CB 0.779 69.559 68.868 -0.147 0.000 1.191 295 T HN 0.574 nan 8.240 nan 0.000 0.508 296 W N 0.216 121.724 121.300 0.345 0.000 2.699 296 W HA 0.167 4.877 4.660 0.084 0.000 0.249 296 W C 1.142 177.748 176.519 0.145 0.000 1.280 296 W CA 0.024 57.597 57.345 0.381 0.000 1.345 296 W CB 0.158 29.796 29.460 0.296 0.000 1.128 296 W HN 0.650 nan 8.180 nan 0.000 0.642 297 D N -0.312 120.181 120.400 0.154 0.000 2.358 297 D HA 0.269 4.960 4.640 0.086 0.000 0.224 297 D C 1.024 177.159 176.300 -0.275 0.000 1.123 297 D CA 0.827 54.810 54.000 -0.028 0.000 0.833 297 D CB 0.194 40.999 40.800 0.008 0.000 0.946 297 D HN 0.097 nan 8.370 nan 0.000 0.505 298 G N 2.363 110.854 108.800 -0.514 0.000 2.619 298 G HA2 -0.139 3.872 3.960 0.086 0.000 0.686 298 G HA3 -0.139 3.872 3.960 0.086 0.000 0.686 298 G C -3.051 171.535 174.900 -0.523 0.000 1.256 298 G CA -1.134 43.365 45.100 -1.001 0.000 0.826 298 G HN -0.133 nan 8.290 nan 0.000 0.619 299 P HA 0.592 nan 4.420 nan 0.000 0.274 299 P C 0.105 177.242 177.300 -0.272 0.000 1.231 299 P CA -0.215 62.668 63.100 -0.360 0.000 0.790 299 P CB 1.065 32.539 31.700 -0.378 0.000 0.951 300 I N -1.820 118.586 120.570 -0.273 0.000 2.828 300 I HA 0.544 4.766 4.170 0.086 0.000 0.302 300 I C -0.636 175.380 176.117 -0.168 0.000 1.101 300 I CA -1.141 60.070 61.300 -0.149 0.000 1.031 300 I CB 2.431 40.335 38.000 -0.160 0.000 1.231 300 I HN 0.089 nan 8.210 nan 0.000 0.427 301 N N 3.674 122.365 118.700 -0.014 0.000 2.527 301 N HA 0.215 5.006 4.740 0.086 0.000 0.236 301 N C 0.440 175.986 175.510 0.060 0.000 0.999 301 N CA -0.362 52.677 53.050 -0.020 0.000 0.935 301 N CB 1.441 39.941 38.487 0.022 0.000 1.132 301 N HN 0.859 nan 8.380 nan 0.000 0.511 302 I N 4.235 124.731 120.570 -0.123 0.000 2.623 302 I HA -0.166 4.055 4.170 0.086 0.000 0.261 302 I C 1.914 178.179 176.117 0.247 0.000 1.204 302 I CA 1.206 62.428 61.300 -0.129 0.000 1.444 302 I CB 0.071 37.947 38.000 -0.207 0.000 1.094 302 I HN 0.483 nan 8.210 nan 0.000 0.451 303 R N 0.204 120.795 120.500 0.152 0.000 2.235 303 R HA -0.042 4.349 4.340 0.086 0.000 0.213 303 R C 0.972 177.462 176.300 0.316 0.000 1.059 303 R CA 0.020 56.186 56.100 0.111 0.000 0.997 303 R CB -0.583 29.710 30.300 -0.011 0.000 0.884 303 R HN 0.387 nan 8.270 nan 0.000 0.462 304 N N 1.171 120.090 118.700 0.365 0.000 2.412 304 N HA -0.077 4.714 4.740 0.086 0.000 0.254 304 N C 0.783 176.406 175.510 0.188 0.000 1.232 304 N CA 0.381 53.566 53.050 0.227 0.000 0.880 304 N CB 1.150 39.704 38.487 0.113 0.000 1.076 304 N HN 0.102 nan 8.380 nan 0.000 0.458 305 A N 4.973 127.841 122.820 0.080 0.000 2.032 305 A HA -0.221 4.150 4.320 0.086 0.000 0.221 305 A C 1.949 179.399 177.584 -0.223 0.000 1.165 305 A CA 1.674 53.704 52.037 -0.013 0.000 0.645 305 A CB -0.388 18.610 19.000 -0.003 0.000 0.807 305 A HN 0.915 nan 8.150 nan 0.000 0.453 306 R N -1.963 118.330 120.500 -0.345 0.000 2.293 306 R HA -0.026 4.366 4.340 0.086 0.000 0.219 306 R C 0.579 176.536 176.300 -0.572 0.000 1.091 306 R CA 1.451 57.263 56.100 -0.480 0.000 1.004 306 R CB -0.518 29.422 30.300 -0.600 0.000 0.865 306 R HN 0.417 nan 8.270 nan 0.000 0.469 307 F N 1.223 121.023 119.950 -0.251 0.000 2.695 307 F HA 0.195 4.776 4.527 0.089 0.000 0.303 307 F C 2.180 177.709 175.800 -0.452 0.000 1.091 307 F CA 0.021 57.857 58.000 -0.273 0.000 1.300 307 F CB 0.376 39.279 39.000 -0.161 0.000 1.071 307 F HN 0.102 nan 8.300 nan 0.000 0.578 308 S N 0.300 115.674 115.700 -0.543 0.000 2.402 308 S HA -0.215 4.307 4.470 0.086 0.000 0.233 308 S C 1.160 175.711 174.600 -0.082 0.000 1.030 308 S CA 1.647 59.601 58.200 -0.410 0.000 1.003 308 S CB -0.406 62.666 63.200 -0.214 0.000 0.813 308 S HN 0.576 nan 8.310 nan 0.000 0.477 309 E N 0.534 120.701 120.200 -0.056 0.000 2.734 309 E HA 0.214 4.616 4.350 0.086 0.000 0.211 309 E C -1.007 175.609 176.600 0.026 0.000 0.991 309 E CA -0.294 56.108 56.400 0.002 0.000 1.065 309 E CB 0.301 29.995 29.700 -0.009 0.000 1.047 309 E HN 0.341 nan 8.360 nan 0.000 0.470 310 D N 1.701 122.133 120.400 0.053 0.000 2.336 310 D HA 0.027 4.718 4.640 0.086 0.000 0.249 310 D C 0.880 177.236 176.300 0.093 0.000 1.213 310 D CA -0.173 53.882 54.000 0.092 0.000 0.870 310 D CB 0.944 41.862 40.800 0.198 0.000 1.076 310 D HN 0.032 nan 8.370 nan 0.000 0.483 311 L N 3.199 124.464 121.223 0.070 0.000 2.478 311 L HA 0.033 4.425 4.340 0.086 0.000 0.223 311 L C 1.166 178.075 176.870 0.065 0.000 1.140 311 L CA 0.842 55.722 54.840 0.066 0.000 0.842 311 L CB -0.713 41.373 42.059 0.045 0.000 0.953 311 L HN 0.273 nan 8.230 nan 0.000 0.452 312 K N 1.203 121.642 120.400 0.065 0.000 2.276 312 K HA 0.123 4.494 4.320 0.086 0.000 0.259 312 K C -2.049 174.581 176.600 0.050 0.000 1.001 312 K CA -1.446 54.875 56.287 0.057 0.000 0.927 312 K CB 0.023 32.560 32.500 0.061 0.000 0.969 312 K HN -0.024 nan 8.250 nan 0.000 0.490 313 P HA -0.024 nan 4.420 nan 0.000 0.274 313 P C 0.650 177.927 177.300 -0.039 0.000 1.256 313 P CA -0.438 62.681 63.100 0.032 0.000 0.795 313 P CB 0.541 32.277 31.700 0.059 0.000 1.038 314 L N -0.128 121.012 121.223 -0.138 0.000 2.021 314 L HA -0.126 4.266 4.340 0.086 0.000 0.215 314 L C 1.201 177.950 176.870 -0.201 0.000 1.074 314 L CA 1.985 56.637 54.840 -0.313 0.000 0.760 314 L CB -1.185 40.448 42.059 -0.710 0.000 0.889 314 L HN 0.552 nan 8.230 nan 0.000 0.433 315 D N -2.297 118.063 120.400 -0.066 0.000 2.787 315 D HA 0.093 4.784 4.640 0.086 0.000 0.246 315 D C 0.899 177.299 176.300 0.168 0.000 1.150 315 D CA 0.532 54.594 54.000 0.104 0.000 0.864 315 D CB 1.938 42.889 40.800 0.252 0.000 1.481 315 D HN 0.085 nan 8.370 nan 0.000 0.509 316 S N 2.760 118.562 115.700 0.170 0.000 2.440 316 S HA -0.160 4.361 4.470 0.086 0.000 0.238 316 S C 1.107 175.815 174.600 0.180 0.000 1.010 316 S CA 1.079 59.371 58.200 0.153 0.000 0.972 316 S CB -0.005 63.273 63.200 0.130 0.000 0.774 316 S HN 0.619 nan 8.310 nan 0.000 0.501 317 E N -0.353 120.006 120.200 0.266 0.000 2.372 317 E HA 0.200 4.602 4.350 0.086 0.000 0.201 317 E C 0.687 177.444 176.600 0.262 0.000 0.938 317 E CA -0.158 56.383 56.400 0.235 0.000 0.944 317 E CB 0.395 30.216 29.700 0.200 0.000 0.937 317 E HN 0.512 nan 8.360 nan 0.000 0.495 318 C N 3.259 122.784 119.300 0.375 0.000 2.431 318 C HA -0.098 4.414 4.460 0.086 0.000 0.397 318 C C 1.500 176.654 174.990 0.273 0.000 1.436 318 C CA 0.374 59.592 59.018 0.333 0.000 1.596 318 C CB -0.577 27.443 27.740 0.467 0.000 2.550 318 C HN 0.540 nan 8.230 nan 0.000 0.596 319 H N 3.615 122.821 119.070 0.226 0.000 2.505 319 H HA 0.261 4.868 4.556 0.086 0.000 0.286 319 H C 0.899 176.320 175.328 0.155 0.000 1.072 319 H CA -0.163 55.980 56.048 0.159 0.000 1.141 319 H CB -0.862 28.970 29.762 0.117 0.000 1.550 319 H HN 0.838 nan 8.280 nan 0.000 0.547 320 C N 0.206 119.770 119.300 0.440 0.000 2.700 320 C HA 0.597 5.109 4.460 0.086 0.000 0.397 320 C C 2.231 177.377 174.990 0.260 0.000 1.301 320 C CA 0.077 59.299 59.018 0.341 0.000 2.219 320 C CB 0.643 28.587 27.740 0.341 0.000 2.699 320 C HN 0.581 nan 8.230 nan 0.000 0.669 321 A N 2.169 125.122 122.820 0.221 0.000 1.978 321 A HA -0.048 4.323 4.320 0.086 0.000 0.220 321 A C 2.067 179.808 177.584 0.262 0.000 1.170 321 A CA 2.263 54.416 52.037 0.194 0.000 0.636 321 A CB -0.885 18.236 19.000 0.202 0.000 0.810 321 A HN 1.057 nan 8.150 nan 0.000 0.448 322 V N -1.204 118.934 119.914 0.373 0.000 2.358 322 V HA -0.283 3.888 4.120 0.086 0.000 0.246 322 V C 2.466 178.772 176.094 0.353 0.000 1.047 322 V CA 1.966 64.572 62.300 0.510 0.000 1.035 322 V CB -1.053 31.015 31.823 0.408 0.000 0.658 322 V HN 0.686 nan 8.190 nan 0.000 0.452 323 C N -0.122 119.334 119.300 0.260 0.000 2.472 323 C HA -0.068 4.444 4.460 0.086 0.000 0.278 323 C C 2.665 177.721 174.990 0.111 0.000 1.447 323 C CA 0.455 59.578 59.018 0.176 0.000 1.773 323 C CB -1.241 26.625 27.740 0.209 0.000 1.793 323 C HN 0.625 nan 8.230 nan 0.000 0.544 324 Q N 0.341 120.188 119.800 0.080 0.000 2.250 324 Q HA -0.016 4.375 4.340 0.086 0.000 0.200 324 Q C 1.909 177.828 176.000 -0.136 0.000 0.941 324 Q CA 0.876 56.676 55.803 -0.005 0.000 0.872 324 Q CB 0.083 28.817 28.738 -0.008 0.000 0.965 324 Q HN 0.671 nan 8.270 nan 0.000 0.480 325 K N -1.189 119.049 120.400 -0.270 0.000 2.350 325 K HA 0.095 4.466 4.320 0.086 0.000 0.196 325 K C 0.223 176.353 176.600 -0.783 0.000 1.084 325 K CA 0.209 56.067 56.287 -0.715 0.000 0.967 325 K CB 0.787 32.417 32.500 -1.449 0.000 0.950 325 K HN 0.021 nan 8.250 nan 0.000 0.512 326 W N 1.795 123.137 121.300 0.069 0.000 2.781 326 W HA 0.312 4.996 4.660 0.039 0.000 0.345 326 W C 0.247 176.821 176.519 0.091 0.000 1.085 326 W CA -1.015 56.389 57.345 0.097 0.000 1.198 326 W CB 1.436 31.027 29.460 0.219 0.000 1.423 326 W HN -0.115 nan 8.180 nan 0.000 0.532 327 S N 0.696 116.599 115.700 0.338 0.000 2.693 327 S HA 0.427 4.948 4.470 0.086 0.000 0.276 327 S C 0.968 175.689 174.600 0.202 0.000 1.192 327 S CA -0.559 57.767 58.200 0.211 0.000 0.994 327 S CB 2.033 65.335 63.200 0.170 0.000 1.012 327 S HN 0.486 nan 8.310 nan 0.000 0.550 328 R N 0.492 121.054 120.500 0.104 0.000 2.081 328 R HA -0.054 4.337 4.340 0.086 0.000 0.235 328 R C 2.596 178.977 176.300 0.134 0.000 1.131 328 R CA 1.365 57.485 56.100 0.034 0.000 0.960 328 R CB -1.060 29.220 30.300 -0.033 0.000 0.856 328 R HN 0.819 nan 8.270 nan 0.000 0.436 329 A N 0.656 123.579 122.820 0.171 0.000 1.892 329 A HA -0.254 4.117 4.320 0.086 0.000 0.218 329 A C 2.008 179.773 177.584 0.301 0.000 1.188 329 A CA 1.500 53.657 52.037 0.200 0.000 0.631 329 A CB -0.776 18.317 19.000 0.155 0.000 0.822 329 A HN 0.451 nan 8.150 nan 0.000 0.447 330 Y N 0.417 120.820 120.300 0.171 0.000 2.163 330 Y HA -0.119 4.477 4.550 0.077 0.000 0.288 330 Y C 2.015 178.012 175.900 0.161 0.000 1.136 330 Y CA 1.464 59.678 58.100 0.190 0.000 1.147 330 Y CB -0.327 38.258 38.460 0.208 0.000 0.987 330 Y HN 0.272 nan 8.280 nan 0.000 0.509 331 I N -0.576 120.009 120.570 0.024 0.000 2.394 331 I HA -0.304 3.918 4.170 0.086 0.000 0.251 331 I C 2.390 178.446 176.117 -0.101 0.000 1.136 331 I CA 1.699 62.909 61.300 -0.150 0.000 1.425 331 I CB -0.587 37.368 38.000 -0.075 0.000 1.079 331 I HN 0.300 nan 8.210 nan 0.000 0.425 332 H N 0.562 119.599 119.070 -0.055 0.000 2.290 332 H HA -0.303 4.304 4.556 0.085 0.000 0.298 332 H C 2.401 177.714 175.328 -0.025 0.000 1.087 332 H CA 2.501 58.542 56.048 -0.011 0.000 1.291 332 H CB -0.238 29.581 29.762 0.094 0.000 1.369 332 H HN 0.392 nan 8.280 nan 0.000 0.492 333 H N -0.362 118.703 119.070 -0.007 0.000 2.290 333 H HA -0.123 4.483 4.556 0.084 0.000 0.298 333 H C 2.019 177.224 175.328 -0.206 0.000 1.087 333 H CA 1.974 57.969 56.048 -0.088 0.000 1.291 333 H CB -0.535 29.235 29.762 0.014 0.000 1.369 333 H HN 0.342 nan 8.280 nan 0.000 0.492 334 L N 0.308 121.170 121.223 -0.601 0.000 2.012 334 L HA -0.185 4.206 4.340 0.086 0.000 0.210 334 L C 2.468 179.076 176.870 -0.437 0.000 1.073 334 L CA 1.323 55.787 54.840 -0.627 0.000 0.748 334 L CB -0.988 40.720 42.059 -0.584 0.000 0.891 334 L HN 0.439 nan 8.230 nan 0.000 0.431 335 I N -0.660 119.706 120.570 -0.340 0.000 2.179 335 I HA -0.258 3.963 4.170 0.086 0.000 0.242 335 I C 2.590 178.553 176.117 -0.256 0.000 1.088 335 I CA 1.274 62.419 61.300 -0.258 0.000 1.357 335 I CB -1.039 36.836 38.000 -0.208 0.000 1.051 335 I HN 0.329 nan 8.210 nan 0.000 0.409 336 R N 0.641 120.954 120.500 -0.312 0.000 2.148 336 R HA -0.045 4.346 4.340 0.086 0.000 0.227 336 R C 2.034 178.203 176.300 -0.217 0.000 1.103 336 R CA 1.243 57.188 56.100 -0.259 0.000 0.983 336 R CB -0.255 29.855 30.300 -0.315 0.000 0.874 336 R HN 0.334 nan 8.270 nan 0.000 0.451 337 A N 0.173 122.813 122.820 -0.300 0.000 2.238 337 A HA 0.199 4.571 4.320 0.086 0.000 0.208 337 A C 1.394 178.860 177.584 -0.196 0.000 1.177 337 A CA 0.657 52.541 52.037 -0.256 0.000 0.804 337 A CB -0.081 18.665 19.000 -0.423 0.000 0.823 337 A HN 0.413 nan 8.150 nan 0.000 0.482 338 G N -0.268 108.414 108.800 -0.196 0.000 2.198 338 G HA2 -0.222 3.789 3.960 0.086 0.000 0.260 338 G HA3 -0.222 3.789 3.960 0.086 0.000 0.260 338 G C -0.185 174.629 174.900 -0.145 0.000 1.025 338 G CA 0.336 45.348 45.100 -0.146 0.000 0.769 338 G HN 0.507 nan 8.290 nan 0.000 0.507 339 E N -0.139 119.946 120.200 -0.192 0.000 2.354 339 E HA 0.281 4.682 4.350 0.086 0.000 0.269 339 E C 1.721 178.231 176.600 -0.150 0.000 1.036 339 E CA -0.829 55.471 56.400 -0.167 0.000 0.876 339 E CB 0.663 30.238 29.700 -0.209 0.000 1.009 339 E HN 0.062 nan 8.360 nan 0.000 0.416 340 I N 2.355 122.859 120.570 -0.111 0.000 2.264 340 I HA -0.275 3.947 4.170 0.086 0.000 0.248 340 I C 2.228 178.274 176.117 -0.118 0.000 1.111 340 I CA 0.931 62.173 61.300 -0.097 0.000 1.382 340 I CB -0.761 37.197 38.000 -0.068 0.000 1.060 340 I HN 0.469 nan 8.210 nan 0.000 0.418 341 L N 1.466 122.606 121.223 -0.139 0.000 2.187 341 L HA -0.097 4.295 4.340 0.086 0.000 0.213 341 L C 2.358 179.091 176.870 -0.228 0.000 1.100 341 L CA 2.003 56.736 54.840 -0.177 0.000 0.765 341 L CB -1.110 40.837 42.059 -0.187 0.000 0.904 341 L HN 0.211 nan 8.230 nan 0.000 0.437 342 G N -1.112 107.543 108.800 -0.243 0.000 2.421 342 G HA2 -0.257 3.754 3.960 0.086 0.000 0.216 342 G HA3 -0.257 3.754 3.960 0.086 0.000 0.216 342 G C 1.598 176.398 174.900 -0.168 0.000 1.171 342 G CA 0.741 45.691 45.100 -0.249 0.000 0.775 342 G HN 0.607 nan 8.290 nan 0.000 0.543 343 A N 0.421 123.162 122.820 -0.133 0.000 1.930 343 A HA 0.085 4.456 4.320 0.086 0.000 0.217 343 A C 2.464 180.007 177.584 -0.067 0.000 1.175 343 A CA 1.739 53.723 52.037 -0.088 0.000 0.627 343 A CB -0.322 18.633 19.000 -0.075 0.000 0.815 343 A HN 0.393 nan 8.150 nan 0.000 0.443 344 M N -1.212 118.339 119.600 -0.082 0.000 2.086 344 M HA -0.117 4.414 4.480 0.086 0.000 0.261 344 M C 1.972 178.246 176.300 -0.044 0.000 1.067 344 M CA 1.247 56.512 55.300 -0.059 0.000 1.116 344 M CB -0.402 32.152 32.600 -0.077 0.000 1.348 344 M HN 0.321 nan 8.290 nan 0.000 0.407 345 L N -0.252 120.913 121.223 -0.097 0.000 2.056 345 L HA -0.122 4.269 4.340 0.086 0.000 0.207 345 L C 2.436 179.325 176.870 0.032 0.000 1.078 345 L CA 1.719 56.523 54.840 -0.060 0.000 0.749 345 L CB -0.804 41.146 42.059 -0.182 0.000 0.901 345 L HN 0.340 nan 8.230 nan 0.000 0.433 346 M N -1.366 118.229 119.600 -0.008 0.000 2.159 346 M HA -0.145 4.387 4.480 0.086 0.000 0.263 346 M C 2.129 178.488 176.300 0.097 0.000 1.063 346 M CA 1.593 56.913 55.300 0.033 0.000 1.110 346 M CB -1.318 31.263 32.600 -0.032 0.000 1.374 346 M HN 0.237 nan 8.290 nan 0.000 0.411 347 T N -0.287 114.303 114.554 0.060 0.000 2.857 347 T HA -0.138 4.264 4.350 0.086 0.000 0.266 347 T C 1.747 176.506 174.700 0.099 0.000 1.048 347 T CA 1.333 63.474 62.100 0.070 0.000 1.139 347 T CB -0.110 68.777 68.868 0.031 0.000 0.874 347 T HN 0.464 nan 8.240 nan 0.000 0.455 348 E N 0.301 120.567 120.200 0.110 0.000 2.047 348 E HA -0.239 4.163 4.350 0.086 0.000 0.191 348 E C 2.092 178.799 176.600 0.177 0.000 0.987 348 E CA 1.235 57.718 56.400 0.138 0.000 0.799 348 E CB -0.103 29.687 29.700 0.150 0.000 0.752 348 E HN 0.648 nan 8.360 nan 0.000 0.449 349 H N 0.747 119.900 119.070 0.138 0.000 2.290 349 H HA -0.088 4.516 4.556 0.081 0.000 0.298 349 H C 1.898 177.352 175.328 0.210 0.000 1.087 349 H CA 2.379 58.527 56.048 0.166 0.000 1.291 349 H CB -0.179 29.656 29.762 0.121 0.000 1.369 349 H HN 0.131 nan 8.280 nan 0.000 0.492 350 N N 0.299 119.022 118.700 0.038 0.000 2.149 350 N HA -0.130 4.661 4.740 0.086 0.000 0.188 350 N C 2.116 177.733 175.510 0.178 0.000 1.019 350 N CA 1.555 54.689 53.050 0.140 0.000 0.857 350 N CB -0.184 38.498 38.487 0.324 0.000 0.997 350 N HN 0.486 nan 8.380 nan 0.000 0.426 351 I N 0.623 121.259 120.570 0.110 0.000 2.439 351 I HA -0.144 4.077 4.170 0.086 0.000 0.251 351 I C 2.188 178.376 176.117 0.118 0.000 1.139 351 I CA 0.568 61.927 61.300 0.098 0.000 1.438 351 I CB -0.201 37.859 38.000 0.100 0.000 1.085 351 I HN 0.046 nan 8.210 nan 0.000 0.427 352 A N 0.790 123.671 122.820 0.102 0.000 1.898 352 A HA -0.243 4.128 4.320 0.086 0.000 0.216 352 A C 2.210 179.828 177.584 0.058 0.000 1.181 352 A CA 1.232 53.339 52.037 0.117 0.000 0.620 352 A CB -0.892 18.205 19.000 0.161 0.000 0.819 352 A HN 0.432 nan 8.150 nan 0.000 0.442 353 F N -0.697 119.134 119.950 -0.198 0.000 2.095 353 F HA -0.212 4.364 4.527 0.081 0.000 0.298 353 F C 2.115 177.743 175.800 -0.287 0.000 1.104 353 F CA 1.880 59.698 58.000 -0.303 0.000 1.232 353 F CB -0.462 38.242 39.000 -0.493 0.000 0.987 353 F HN 0.299 nan 8.300 nan 0.000 0.475 354 Y N 0.701 120.823 120.300 -0.296 0.000 2.128 354 Y HA -0.284 4.316 4.550 0.084 0.000 0.284 354 Y C 2.646 178.325 175.900 -0.368 0.000 1.154 354 Y CA 1.958 59.739 58.100 -0.531 0.000 1.149 354 Y CB -0.712 37.227 38.460 -0.869 0.000 0.976 354 Y HN 0.118 nan 8.280 nan 0.000 0.505 355 Q N -0.015 119.780 119.800 -0.007 0.000 2.167 355 Q HA -0.208 4.183 4.340 0.086 0.000 0.202 355 Q C 2.124 178.113 176.000 -0.017 0.000 0.970 355 Q CA 1.407 57.240 55.803 0.049 0.000 0.855 355 Q CB -0.430 28.382 28.738 0.123 0.000 0.911 355 Q HN 0.629 nan 8.270 nan 0.000 0.438 356 Q N -0.021 119.734 119.800 -0.075 0.000 2.167 356 Q HA -0.113 4.278 4.340 0.086 0.000 0.202 356 Q C 2.055 178.000 176.000 -0.092 0.000 0.970 356 Q CA 0.710 56.472 55.803 -0.069 0.000 0.855 356 Q CB -0.079 28.608 28.738 -0.086 0.000 0.911 356 Q HN 0.200 nan 8.270 nan 0.000 0.438 357 L N 0.048 121.130 121.223 -0.234 0.000 2.017 357 L HA -0.186 4.206 4.340 0.086 0.000 0.208 357 L C 1.934 178.690 176.870 -0.190 0.000 1.073 357 L CA 1.738 56.459 54.840 -0.199 0.000 0.745 357 L CB -0.348 41.381 42.059 -0.550 0.000 0.894 357 L HN 0.212 nan 8.230 nan 0.000 0.432 358 M N -0.925 118.577 119.600 -0.163 0.000 2.159 358 M HA -0.175 4.356 4.480 0.086 0.000 0.263 358 M C 2.323 178.557 176.300 -0.109 0.000 1.063 358 M CA 1.536 56.777 55.300 -0.098 0.000 1.110 358 M CB -1.494 31.115 32.600 0.014 0.000 1.374 358 M HN 0.406 nan 8.290 nan 0.000 0.411 359 Q N 0.942 120.684 119.800 -0.096 0.000 2.079 359 Q HA -0.089 4.302 4.340 0.086 0.000 0.200 359 Q C 1.878 177.762 176.000 -0.193 0.000 0.974 359 Q CA 1.764 57.509 55.803 -0.097 0.000 0.840 359 Q CB -0.103 28.610 28.738 -0.041 0.000 0.898 359 Q HN 0.462 nan 8.270 nan 0.000 0.430 360 K N -0.395 119.835 120.400 -0.284 0.000 2.148 360 K HA -0.055 4.317 4.320 0.086 0.000 0.204 360 K C 1.986 178.149 176.600 -0.729 0.000 1.050 360 K CA 1.203 57.171 56.287 -0.532 0.000 0.942 360 K CB -0.073 32.032 32.500 -0.658 0.000 0.724 360 K HN 0.283 nan 8.250 nan 0.000 0.446 361 I N 0.579 120.843 120.570 -0.509 0.000 2.233 361 I HA -0.232 3.989 4.170 0.086 0.000 0.243 361 I C 2.311 178.242 176.117 -0.310 0.000 1.093 361 I CA 1.078 62.164 61.300 -0.356 0.000 1.380 361 I CB -0.152 37.733 38.000 -0.193 0.000 1.067 361 I HN 0.122 nan 8.210 nan 0.000 0.413 362 R N 0.667 121.029 120.500 -0.230 0.000 2.081 362 R HA -0.161 4.231 4.340 0.086 0.000 0.235 362 R C 1.874 178.082 176.300 -0.154 0.000 1.131 362 R CA 1.539 57.538 56.100 -0.169 0.000 0.960 362 R CB -0.383 29.856 30.300 -0.103 0.000 0.856 362 R HN 0.361 nan 8.270 nan 0.000 0.436 363 D N 0.295 120.595 120.400 -0.167 0.000 2.117 363 D HA -0.119 4.572 4.640 0.086 0.000 0.198 363 D C 2.057 178.285 176.300 -0.119 0.000 0.982 363 D CA 1.866 55.785 54.000 -0.134 0.000 0.828 363 D CB -0.243 40.470 40.800 -0.145 0.000 0.967 363 D HN 0.213 nan 8.370 nan 0.000 0.464 364 S N 0.258 115.863 115.700 -0.158 0.000 2.423 364 S HA -0.080 4.441 4.470 0.086 0.000 0.231 364 S C 2.051 176.672 174.600 0.034 0.000 1.014 364 S CA 0.391 58.566 58.200 -0.040 0.000 0.965 364 S CB -0.198 63.000 63.200 -0.002 0.000 0.785 364 S HN 0.111 nan 8.310 nan 0.000 0.495 365 I N 2.299 122.834 120.570 -0.057 0.000 2.233 365 I HA -0.044 4.178 4.170 0.086 0.000 0.243 365 I C 2.539 178.630 176.117 -0.044 0.000 1.093 365 I CA 1.010 62.266 61.300 -0.073 0.000 1.380 365 I CB -1.713 36.160 38.000 -0.212 0.000 1.067 365 I HN 0.318 nan 8.210 nan 0.000 0.413 366 S N 0.502 116.165 115.700 -0.062 0.000 2.419 366 S HA -0.166 4.355 4.470 0.086 0.000 0.233 366 S C 1.529 176.113 174.600 -0.027 0.000 1.016 366 S CA 1.131 59.303 58.200 -0.048 0.000 0.974 366 S CB -0.262 62.904 63.200 -0.055 0.000 0.786 366 S HN 0.512 nan 8.310 nan 0.000 0.492 367 E N 0.006 120.195 120.200 -0.017 0.000 2.476 367 E HA 0.268 4.669 4.350 0.086 0.000 0.196 367 E C 0.915 177.527 176.600 0.019 0.000 1.029 367 E CA 0.033 56.431 56.400 -0.003 0.000 0.896 367 E CB 0.301 29.996 29.700 -0.007 0.000 1.012 367 E HN 0.452 nan 8.360 nan 0.000 0.475 368 G N 3.035 111.854 108.800 0.033 0.000 2.273 368 G HA2 -0.345 3.666 3.960 0.086 0.000 0.280 368 G HA3 -0.345 3.666 3.960 0.086 0.000 0.280 368 G C 0.501 175.448 174.900 0.079 0.000 1.047 368 G CA 0.846 45.980 45.100 0.056 0.000 0.869 368 G HN 0.431 nan 8.290 nan 0.000 0.502 369 R N -1.659 118.906 120.500 0.107 0.000 2.615 369 R HA 0.434 4.825 4.340 0.086 0.000 0.448 369 R C 1.244 177.661 176.300 0.194 0.000 1.009 369 R CA -0.203 55.967 56.100 0.116 0.000 1.111 369 R CB -0.194 30.155 30.300 0.082 0.000 1.461 369 R HN 0.232 nan 8.270 nan 0.000 0.587 370 F N 1.770 121.759 119.950 0.066 0.000 2.146 370 F HA -0.072 4.506 4.527 0.085 0.000 0.298 370 F C 2.302 178.194 175.800 0.154 0.000 1.096 370 F CA 1.752 59.821 58.000 0.116 0.000 1.275 370 F CB -0.150 38.888 39.000 0.064 0.000 1.008 370 F HN 0.176 nan 8.300 nan 0.000 0.480 371 S N -0.308 115.359 115.700 -0.055 0.000 2.370 371 S HA -0.313 4.208 4.470 0.086 0.000 0.226 371 S C 2.125 176.641 174.600 -0.140 0.000 1.033 371 S CA 1.755 59.849 58.200 -0.175 0.000 1.011 371 S CB -0.567 62.613 63.200 -0.032 0.000 0.852 371 S HN 0.599 nan 8.310 nan 0.000 0.457 372 Q N 0.203 119.985 119.800 -0.030 0.000 2.079 372 Q HA -0.062 4.330 4.340 0.086 0.000 0.200 372 Q C 1.773 177.764 176.000 -0.015 0.000 0.974 372 Q CA 2.008 57.805 55.803 -0.010 0.000 0.840 372 Q CB -0.887 27.870 28.738 0.033 0.000 0.898 372 Q HN 0.648 nan 8.270 nan 0.000 0.430 373 F N 0.486 120.380 119.950 -0.093 0.000 2.095 373 F HA -0.184 4.394 4.527 0.085 0.000 0.298 373 F C 1.901 177.651 175.800 -0.084 0.000 1.104 373 F CA 1.853 59.811 58.000 -0.070 0.000 1.232 373 F CB -0.854 38.133 39.000 -0.021 0.000 0.987 373 F HN 0.141 nan 8.300 nan 0.000 0.475 374 A N 0.061 122.632 122.820 -0.415 0.000 1.908 374 A HA -0.287 4.084 4.320 0.086 0.000 0.218 374 A C 2.313 179.776 177.584 -0.202 0.000 1.181 374 A CA 1.885 53.670 52.037 -0.420 0.000 0.627 374 A CB -1.156 17.540 19.000 -0.507 0.000 0.818 374 A HN 0.658 nan 8.150 nan 0.000 0.445 375 Q N -0.521 119.183 119.800 -0.160 0.000 2.050 375 Q HA -0.235 4.156 4.340 0.086 0.000 0.202 375 Q C 1.321 177.275 176.000 -0.077 0.000 0.980 375 Q CA 1.874 57.632 55.803 -0.076 0.000 0.840 375 Q CB -0.224 28.480 28.738 -0.056 0.000 0.898 375 Q HN 0.614 nan 8.270 nan 0.000 0.424 376 D N 0.094 120.421 120.400 -0.121 0.000 2.117 376 D HA -0.163 4.528 4.640 0.086 0.000 0.197 376 D C 1.620 177.835 176.300 -0.142 0.000 0.987 376 D CA 0.964 54.897 54.000 -0.112 0.000 0.829 376 D CB -0.518 40.222 40.800 -0.101 0.000 0.961 376 D HN 0.281 nan 8.370 nan 0.000 0.460 377 F N 2.262 121.945 119.950 -0.444 0.000 2.069 377 F HA -0.193 4.385 4.527 0.085 0.000 0.298 377 F C 2.300 178.029 175.800 -0.119 0.000 1.113 377 F CA 1.610 59.378 58.000 -0.387 0.000 1.214 377 F CB -0.075 38.498 39.000 -0.711 0.000 0.978 377 F HN -0.200 nan 8.300 nan 0.000 0.474 378 R N 0.380 120.789 120.500 -0.151 0.000 2.081 378 R HA -0.120 4.271 4.340 0.086 0.000 0.235 378 R C 2.477 178.800 176.300 0.039 0.000 1.131 378 R CA 1.215 57.310 56.100 -0.007 0.000 0.960 378 R CB -1.088 29.367 30.300 0.258 0.000 0.856 378 R HN 0.437 nan 8.270 nan 0.000 0.436 379 A N 1.335 124.156 122.820 0.000 0.000 1.883 379 A HA -0.189 4.183 4.320 0.086 0.000 0.217 379 A C 2.205 179.780 177.584 -0.016 0.000 1.186 379 A CA 1.257 53.303 52.037 0.015 0.000 0.624 379 A CB -0.412 18.585 19.000 -0.004 0.000 0.822 379 A HN 0.145 nan 8.150 nan 0.000 0.444 380 R N -2.439 118.016 120.500 -0.074 0.000 2.075 380 R HA -0.070 4.322 4.340 0.086 0.000 0.226 380 R C 2.072 178.295 176.300 -0.129 0.000 1.114 380 R CA 1.433 57.495 56.100 -0.064 0.000 0.972 380 R CB -0.513 29.776 30.300 -0.018 0.000 0.869 380 R HN 0.638 nan 8.270 nan 0.000 0.437 381 Y N 0.031 120.030 120.300 -0.502 0.000 2.274 381 Y HA -0.143 4.457 4.550 0.084 0.000 0.290 381 Y C 0.181 175.663 175.900 -0.697 0.000 1.145 381 Y CA 1.232 58.877 58.100 -0.759 0.000 1.203 381 Y CB 0.072 37.621 38.460 -1.517 0.000 0.984 381 Y HN -0.142 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.890 119.950 -0.101 0.000 2.286 382 F HA 0.000 4.579 4.527 0.087 0.000 0.279 382 F CA 0.000 57.944 58.000 -0.094 0.000 1.383 382 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574