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 1y5x_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSXXXX XRHMLSPERS 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 0.018 0.000 0.893 11 R CA 0.000 56.101 56.100 0.002 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 12 P HA 0.193 nan 4.420 nan 0.000 0.278 12 P C -0.167 177.185 177.300 0.087 0.000 1.258 12 P CA -0.770 62.361 63.100 0.052 0.000 0.811 12 P CB 1.552 33.282 31.700 0.051 0.000 1.063 13 R N 0.235 120.809 120.500 0.125 0.000 2.096 13 R HA -0.087 4.233 4.340 -0.033 0.000 0.240 13 R C -0.255 176.223 176.300 0.298 0.000 1.139 13 R CA 1.290 57.500 56.100 0.183 0.000 0.952 13 R CB -0.145 30.267 30.300 0.187 0.000 0.854 13 R HN 0.538 nan 8.270 nan 0.000 0.436 14 F N -0.670 119.338 119.950 0.096 0.000 2.639 14 F HA 0.310 4.816 4.527 -0.034 0.000 0.326 14 F C -1.629 174.236 175.800 0.109 0.000 1.150 14 F CA -0.559 57.510 58.000 0.115 0.000 1.057 14 F CB 2.075 41.156 39.000 0.134 0.000 1.300 14 F HN -0.131 nan 8.300 nan 0.000 0.486 15 S N 6.439 121.960 115.700 -0.298 0.000 2.689 15 S HA 0.538 4.988 4.470 -0.033 0.000 0.274 15 S C -2.050 172.423 174.600 -0.212 0.000 1.176 15 S CA -0.357 57.767 58.200 -0.127 0.000 1.014 15 S CB 0.529 63.701 63.200 -0.047 0.000 1.071 15 S HN 0.561 nan 8.310 nan 0.000 0.478 16 F N 5.585 125.383 119.950 -0.254 0.000 2.411 16 F HA 0.728 5.235 4.527 -0.033 0.000 0.352 16 F C -0.177 175.570 175.800 -0.089 0.000 1.123 16 F CA -0.602 57.281 58.000 -0.195 0.000 1.044 16 F CB 1.478 40.427 39.000 -0.085 0.000 1.135 16 F HN 0.500 nan 8.300 nan 0.000 0.461 17 S N 6.756 122.109 115.700 -0.579 0.000 2.532 17 S HA 0.695 5.145 4.470 -0.033 0.000 0.299 17 S C -0.848 173.347 174.600 -0.677 0.000 1.105 17 S CA -0.820 57.052 58.200 -0.548 0.000 1.018 17 S CB 1.222 64.266 63.200 -0.260 0.000 1.021 17 S HN 0.561 nan 8.310 nan 0.000 0.483 18 I N 3.243 123.455 120.570 -0.597 0.000 2.325 18 I HA 0.378 4.528 4.170 -0.033 0.000 0.291 18 I C 1.229 177.211 176.117 -0.225 0.000 1.019 18 I CA -0.680 60.371 61.300 -0.416 0.000 1.302 18 I CB 1.444 39.248 38.000 -0.326 0.000 1.401 18 I HN 0.957 nan 8.210 nan 0.000 0.485 19 A N 5.430 128.148 122.820 -0.169 0.000 1.984 19 A HA 0.574 4.874 4.320 -0.033 0.000 0.214 19 A C 0.979 178.512 177.584 -0.086 0.000 1.173 19 A CA 0.941 52.909 52.037 -0.114 0.000 0.673 19 A CB 0.142 19.085 19.000 -0.096 0.000 0.830 19 A HN 0.763 nan 8.150 nan 0.000 0.453 20 A N -1.173 121.598 122.820 -0.081 0.000 2.609 20 A HA 0.770 5.070 4.320 -0.033 0.000 0.291 20 A C -0.785 176.770 177.584 -0.048 0.000 1.096 20 A CA -0.800 51.203 52.037 -0.057 0.000 0.684 20 A CB 1.076 20.046 19.000 -0.050 0.000 1.282 20 A HN 0.297 nan 8.150 nan 0.000 0.412 21 R N 0.022 120.508 120.500 -0.024 0.000 2.707 21 R HA 0.694 5.014 4.340 -0.033 0.000 0.272 21 R C -1.426 174.887 176.300 0.022 0.000 1.011 21 R CA -0.676 55.422 56.100 -0.004 0.000 0.893 21 R CB 2.517 32.819 30.300 0.004 0.000 1.233 21 R HN 0.750 nan 8.270 nan 0.000 0.464 22 E N 1.095 121.326 120.200 0.052 0.000 2.361 22 E HA 0.320 4.650 4.350 -0.033 0.000 0.270 22 E C -0.102 176.568 176.600 0.116 0.000 0.911 22 E CA 0.154 56.610 56.400 0.093 0.000 0.818 22 E CB 1.244 31.034 29.700 0.150 0.000 1.332 22 E HN 0.815 nan 8.360 nan 0.000 0.402 23 G N 4.199 113.050 108.800 0.085 0.000 2.574 23 G HA2 -0.386 3.554 3.960 -0.033 0.000 0.286 23 G HA3 -0.386 3.554 3.960 -0.033 0.000 0.286 23 G C 0.611 175.560 174.900 0.081 0.000 1.212 23 G CA 0.443 45.591 45.100 0.081 0.000 0.979 23 G HN 0.574 nan 8.290 nan 0.000 0.557 24 K N 1.266 121.719 120.400 0.089 0.000 2.418 24 K HA 0.443 4.743 4.320 -0.033 0.000 0.195 24 K C 1.464 178.123 176.600 0.099 0.000 1.035 24 K CA 0.591 56.930 56.287 0.087 0.000 1.003 24 K CB 0.065 32.609 32.500 0.074 0.000 0.793 24 K HN 0.800 nan 8.250 nan 0.000 0.494 25 A N 1.972 124.859 122.820 0.112 0.000 2.425 25 A HA 0.328 4.628 4.320 -0.033 0.000 0.249 25 A C -0.320 177.266 177.584 0.004 0.000 1.084 25 A CA -0.145 51.924 52.037 0.053 0.000 0.781 25 A CB 0.284 19.296 19.000 0.020 0.000 1.019 25 A HN 0.165 nan 8.150 nan 0.000 0.490 26 R N 0.082 120.571 120.500 -0.019 0.000 2.795 26 R HA 0.784 5.104 4.340 -0.033 0.000 0.275 26 R C -0.645 175.628 176.300 -0.046 0.000 0.981 26 R CA -0.462 55.629 56.100 -0.015 0.000 0.917 26 R CB 2.013 32.340 30.300 0.044 0.000 1.202 26 R HN 0.645 nan 8.270 nan 0.000 0.469 27 T N -0.249 114.272 114.554 -0.056 0.000 2.916 27 T HA 0.798 5.128 4.350 -0.033 0.000 0.298 27 T C -0.655 174.010 174.700 -0.059 0.000 1.031 27 T CA 0.031 62.096 62.100 -0.059 0.000 0.993 27 T CB 1.407 70.212 68.868 -0.104 0.000 1.045 27 T HN 0.775 nan 8.240 nan 0.000 0.454 28 G N 1.904 110.688 108.800 -0.027 0.000 2.474 28 G HA2 0.646 4.586 3.960 -0.033 0.000 0.234 28 G HA3 0.646 4.586 3.960 -0.033 0.000 0.234 28 G C -0.796 174.096 174.900 -0.014 0.000 1.204 28 G CA 0.119 45.173 45.100 -0.077 0.000 0.939 28 G HN 1.230 nan 8.290 nan 0.000 0.491 29 T N -1.952 112.583 114.554 -0.032 0.000 2.894 29 T HA 0.716 5.046 4.350 -0.033 0.000 0.309 29 T C -1.221 173.523 174.700 0.073 0.000 1.208 29 T CA -0.556 61.557 62.100 0.021 0.000 1.016 29 T CB 1.884 70.732 68.868 -0.032 0.000 1.192 29 T HN 0.630 nan 8.240 nan 0.000 0.491 30 I N 1.764 122.365 120.570 0.052 0.000 2.382 30 I HA 0.361 4.511 4.170 -0.033 0.000 0.286 30 I C 0.021 176.060 176.117 -0.130 0.000 1.002 30 I CA -0.680 60.579 61.300 -0.068 0.000 1.135 30 I CB 1.724 39.659 38.000 -0.109 0.000 1.288 30 I HN 0.664 nan 8.210 nan 0.000 0.448 31 E N 7.654 127.746 120.200 -0.181 0.000 2.197 31 E HA 0.624 4.954 4.350 -0.033 0.000 0.281 31 E C -0.840 175.701 176.600 -0.097 0.000 0.995 31 E CA -0.465 55.871 56.400 -0.107 0.000 0.808 31 E CB 1.982 31.637 29.700 -0.074 0.000 1.093 31 E HN 0.468 nan 8.360 nan 0.000 0.394 32 M N 1.471 121.061 119.600 -0.017 0.000 2.618 32 M HA 0.276 4.736 4.480 -0.033 0.000 0.281 32 M C 0.744 177.069 176.300 0.041 0.000 1.267 32 M CA -0.834 54.498 55.300 0.054 0.000 0.845 32 M CB 2.035 34.702 32.600 0.112 0.000 1.732 32 M HN 0.246 nan 8.290 nan 0.000 0.461 33 K N 0.409 120.842 120.400 0.054 0.000 2.074 33 K HA -0.129 4.171 4.320 -0.033 0.000 0.209 33 K C 1.429 178.026 176.600 -0.004 0.000 1.048 33 K CA 1.581 57.881 56.287 0.022 0.000 0.926 33 K CB -0.077 32.438 32.500 0.024 0.000 0.713 33 K HN 0.494 nan 8.250 nan 0.000 0.444 34 R N 0.179 120.679 120.500 -0.001 0.000 2.313 34 R HA 0.048 4.368 4.340 -0.033 0.000 0.199 34 R C 0.624 176.909 176.300 -0.026 0.000 0.958 34 R CA 0.335 56.417 56.100 -0.030 0.000 1.047 34 R CB 0.511 30.795 30.300 -0.028 0.000 0.955 34 R HN 0.272 nan 8.270 nan 0.000 0.481 35 G N -0.713 108.083 108.800 -0.007 0.000 2.368 35 G HA2 0.012 3.952 3.960 -0.033 0.000 0.302 35 G HA3 0.012 3.952 3.960 -0.033 0.000 0.302 35 G C -1.554 173.344 174.900 -0.003 0.000 1.329 35 G CA -1.054 44.036 45.100 -0.016 0.000 0.935 35 G HN -0.094 nan 8.290 nan 0.000 0.590 36 V N 0.503 120.411 119.914 -0.010 0.000 2.481 36 V HA 0.608 4.708 4.120 -0.033 0.000 0.286 36 V C 0.304 176.405 176.094 0.012 0.000 1.042 36 V CA -0.418 61.877 62.300 -0.008 0.000 0.928 36 V CB 1.341 33.154 31.823 -0.017 0.000 0.986 36 V HN 0.581 nan 8.190 nan 0.000 0.462 37 I N 5.175 125.754 120.570 0.015 0.000 2.355 37 I HA 0.460 4.610 4.170 -0.033 0.000 0.288 37 I C 0.272 176.411 176.117 0.037 0.000 0.999 37 I CA -0.458 60.862 61.300 0.035 0.000 1.163 37 I CB 1.293 39.314 38.000 0.035 0.000 1.316 37 I HN 0.498 nan 8.210 nan 0.000 0.454 38 R N 3.908 124.431 120.500 0.038 0.000 2.340 38 R HA 0.420 4.740 4.340 -0.033 0.000 0.300 38 R C -0.052 176.279 176.300 0.052 0.000 1.069 38 R CA -0.248 55.871 56.100 0.032 0.000 0.984 38 R CB 1.031 31.340 30.300 0.015 0.000 1.003 38 R HN 0.650 nan 8.270 nan 0.000 0.459 39 T N 0.563 115.156 114.554 0.065 0.000 2.887 39 T HA 0.465 4.795 4.350 -0.033 0.000 0.288 39 T C -2.631 172.096 174.700 0.046 0.000 1.021 39 T CA -2.870 59.283 62.100 0.088 0.000 1.000 39 T CB 2.166 71.128 68.868 0.157 0.000 1.034 39 T HN 0.186 nan 8.240 nan 0.000 0.467 40 P HA 0.395 nan 4.420 nan 0.000 0.265 40 P C -0.989 176.399 177.300 0.146 0.000 1.193 40 P CA -0.063 63.116 63.100 0.132 0.000 0.765 40 P CB 0.341 32.128 31.700 0.144 0.000 0.823 41 A N 3.333 126.276 122.820 0.204 0.000 2.374 41 A HA 0.702 5.002 4.320 -0.033 0.000 0.317 41 A C -1.467 176.296 177.584 0.297 0.000 1.094 41 A CA -0.477 51.668 52.037 0.181 0.000 0.765 41 A CB 0.703 19.752 19.000 0.082 0.000 1.268 41 A HN 0.460 nan 8.150 nan 0.000 0.438 42 F N 2.112 122.132 119.950 0.116 0.000 2.444 42 F HA 0.672 5.175 4.527 -0.039 0.000 0.342 42 F C -0.366 175.470 175.800 0.060 0.000 1.121 42 F CA -1.000 57.081 58.000 0.136 0.000 0.997 42 F CB 1.525 40.605 39.000 0.134 0.000 1.130 42 F HN 0.471 nan 8.300 nan 0.000 0.454 43 M N 8.607 127.720 119.600 -0.813 0.000 2.080 43 M HA 0.336 4.796 4.480 -0.033 0.000 0.350 43 M C -2.487 173.294 176.300 -0.866 0.000 1.143 43 M CA -1.806 53.105 55.300 -0.647 0.000 1.064 43 M CB 0.964 33.291 32.600 -0.454 0.000 1.429 43 M HN 0.323 nan 8.290 nan 0.000 0.418 44 P HA 0.054 nan 4.420 nan 0.000 0.265 44 P C -0.718 176.389 177.300 -0.322 0.000 1.193 44 P CA -0.128 62.760 63.100 -0.353 0.000 0.765 44 P CB 0.540 32.144 31.700 -0.160 0.000 0.823 45 V N 3.103 122.885 119.914 -0.221 0.000 2.539 45 V HA 0.705 4.805 4.120 -0.033 0.000 0.292 45 V C 0.870 176.886 176.094 -0.130 0.000 1.045 45 V CA -0.228 61.970 62.300 -0.170 0.000 0.945 45 V CB 1.515 33.273 31.823 -0.108 0.000 0.993 45 V HN 0.729 nan 8.190 nan 0.000 0.464 46 G N 1.055 109.778 108.800 -0.128 0.000 2.702 46 G HA2 0.469 4.409 3.960 -0.033 0.000 0.295 46 G HA3 0.469 4.409 3.960 -0.033 0.000 0.295 46 G C 0.542 175.408 174.900 -0.058 0.000 1.446 46 G CA 0.350 45.391 45.100 -0.098 0.000 0.983 46 G HN 0.823 nan 8.290 nan 0.000 0.520 47 T N -0.072 114.466 114.554 -0.026 0.000 2.809 47 T HA 0.148 4.478 4.350 -0.033 0.000 0.260 47 T C 1.600 176.306 174.700 0.011 0.000 1.039 47 T CA 1.430 63.533 62.100 0.005 0.000 1.141 47 T CB 0.111 68.993 68.868 0.023 0.000 0.869 47 T HN 0.975 nan 8.240 nan 0.000 0.437 48 A N 0.433 123.257 122.820 0.007 0.000 3.290 48 A HA 0.811 5.111 4.320 -0.033 0.000 0.297 48 A C 1.121 178.726 177.584 0.034 0.000 1.285 48 A CA 0.072 52.122 52.037 0.022 0.000 1.060 48 A CB -1.205 17.808 19.000 0.021 0.000 1.114 48 A HN 1.642 nan 8.150 nan 0.000 0.601 49 A N -0.622 122.217 122.820 0.032 0.000 2.872 49 A HA -0.078 4.222 4.320 -0.033 0.000 0.273 49 A C 0.608 178.180 177.584 -0.020 0.000 1.442 49 A CA 1.469 53.538 52.037 0.052 0.000 0.801 49 A CB -2.199 16.929 19.000 0.213 0.000 1.031 49 A HN 2.149 nan 8.150 nan 0.000 0.582 50 T N -1.630 112.896 114.554 -0.047 0.000 3.159 50 T HA 0.473 4.803 4.350 -0.033 0.000 0.343 50 T C -0.739 173.914 174.700 -0.078 0.000 1.364 50 T CA 0.313 62.373 62.100 -0.067 0.000 1.102 50 T CB 1.422 70.257 68.868 -0.055 0.000 1.263 50 T HN 1.139 nan 8.240 nan 0.000 0.477 51 V N 6.279 126.135 119.914 -0.096 0.000 2.356 51 V HA 0.292 4.392 4.120 -0.033 0.000 0.258 51 V C 0.755 176.815 176.094 -0.055 0.000 1.065 51 V CA -0.502 61.740 62.300 -0.096 0.000 0.935 51 V CB 0.096 31.840 31.823 -0.130 0.000 1.061 51 V HN 0.845 nan 8.190 nan 0.000 0.484 52 K N 4.655 125.029 120.400 -0.043 0.000 2.427 52 K HA -0.050 4.250 4.320 -0.033 0.000 0.262 52 K C 1.192 177.777 176.600 -0.024 0.000 1.094 52 K CA 0.893 57.162 56.287 -0.029 0.000 1.184 52 K CB -0.155 32.332 32.500 -0.022 0.000 0.796 52 K HN 1.119 nan 8.250 nan 0.000 0.491 53 A N 2.377 125.183 122.820 -0.024 0.000 3.021 53 A HA -0.201 4.099 4.320 -0.033 0.000 0.257 53 A C -0.168 177.410 177.584 -0.010 0.000 1.277 53 A CA 0.836 52.860 52.037 -0.021 0.000 1.012 53 A CB -1.919 17.066 19.000 -0.025 0.000 1.147 53 A HN 0.547 nan 8.150 nan 0.000 0.861 54 L N -0.733 120.485 121.223 -0.007 0.000 2.410 54 L HA 0.448 4.768 4.340 -0.033 0.000 0.270 54 L C 0.349 177.228 176.870 0.015 0.000 0.983 54 L CA -0.799 54.047 54.840 0.011 0.000 0.822 54 L CB 1.949 44.017 42.059 0.016 0.000 1.285 54 L HN 0.249 nan 8.230 nan 0.000 0.409 55 K N 2.796 123.217 120.400 0.036 0.000 2.237 55 K HA 0.191 4.491 4.320 -0.033 0.000 0.270 55 K C -1.648 175.004 176.600 0.087 0.000 1.015 55 K CA -1.499 54.816 56.287 0.047 0.000 0.949 55 K CB 1.266 33.798 32.500 0.052 0.000 0.976 55 K HN 0.224 nan 8.250 nan 0.000 0.472 56 P HA -0.275 nan 4.420 nan 0.000 0.216 56 P C 0.747 178.220 177.300 0.288 0.000 1.153 56 P CA 1.491 64.743 63.100 0.254 0.000 0.858 56 P CB 0.124 32.005 31.700 0.301 0.000 0.789 57 E N -1.261 119.042 120.200 0.172 0.000 2.118 57 E HA -0.158 4.172 4.350 -0.033 0.000 0.195 57 E C 1.468 178.152 176.600 0.139 0.000 0.992 57 E CA 1.588 58.066 56.400 0.129 0.000 0.804 57 E CB -1.566 28.183 29.700 0.080 0.000 0.741 57 E HN 0.173 nan 8.360 nan 0.000 0.458 58 T N 1.288 115.920 114.554 0.129 0.000 2.777 58 T HA -0.087 4.243 4.350 -0.033 0.000 0.266 58 T C 2.134 176.920 174.700 0.142 0.000 1.040 58 T CA 1.274 63.447 62.100 0.122 0.000 1.141 58 T CB -0.241 68.687 68.868 0.099 0.000 0.868 58 T HN 0.028 nan 8.240 nan 0.000 0.444 59 V N 1.832 121.841 119.914 0.159 0.000 2.287 59 V HA -0.193 3.907 4.120 -0.033 0.000 0.248 59 V C 2.677 178.923 176.094 0.253 0.000 1.053 59 V CA 1.818 64.212 62.300 0.157 0.000 1.027 59 V CB -0.565 31.303 31.823 0.076 0.000 0.646 59 V HN 0.267 nan 8.190 nan 0.000 0.447 60 R N 1.137 121.858 120.500 0.369 0.000 2.075 60 R HA -0.044 4.276 4.340 -0.033 0.000 0.232 60 R C 2.118 178.519 176.300 0.169 0.000 1.126 60 R CA 1.888 58.172 56.100 0.308 0.000 0.963 60 R CB -1.059 29.342 30.300 0.170 0.000 0.858 60 R HN 0.428 nan 8.270 nan 0.000 0.435 61 A N -0.935 121.969 122.820 0.140 0.000 2.019 61 A HA -0.137 4.163 4.320 -0.033 0.000 0.219 61 A C 2.269 179.923 177.584 0.117 0.000 1.164 61 A CA 2.000 54.102 52.037 0.108 0.000 0.644 61 A CB -1.114 17.948 19.000 0.103 0.000 0.805 61 A HN 0.461 nan 8.150 nan 0.000 0.449 62 T N -1.752 112.883 114.554 0.136 0.000 2.881 62 T HA 0.200 4.530 4.350 -0.033 0.000 0.270 62 T C 1.368 176.145 174.700 0.129 0.000 1.068 62 T CA 2.127 64.307 62.100 0.133 0.000 1.131 62 T CB -0.229 68.720 68.868 0.136 0.000 0.871 62 T HN 1.411 nan 8.240 nan 0.000 0.479 63 G N -0.167 108.715 108.800 0.136 0.000 2.227 63 G HA2 0.047 3.987 3.960 -0.033 0.000 0.168 63 G HA3 0.047 3.987 3.960 -0.033 0.000 0.168 63 G C 0.201 175.190 174.900 0.149 0.000 1.006 63 G CA -0.035 45.138 45.100 0.121 0.000 0.684 63 G HN 0.802 nan 8.290 nan 0.000 0.489 64 A N 0.499 123.439 122.820 0.200 0.000 2.477 64 A HA 0.536 4.836 4.320 -0.033 0.000 0.246 64 A C 1.000 178.766 177.584 0.303 0.000 1.078 64 A CA 0.924 53.097 52.037 0.226 0.000 0.770 64 A CB 0.307 19.418 19.000 0.184 0.000 1.011 64 A HN 0.152 nan 8.150 nan 0.000 0.494 65 D N 0.507 121.045 120.400 0.230 0.000 2.366 65 D HA 0.194 4.814 4.640 -0.033 0.000 0.205 65 D C 0.271 176.773 176.300 0.337 0.000 1.022 65 D CA 0.866 54.995 54.000 0.215 0.000 0.868 65 D CB 0.435 41.303 40.800 0.113 0.000 0.953 65 D HN 0.575 nan 8.370 nan 0.000 0.514 66 I N 0.446 121.198 120.570 0.304 0.000 2.918 66 I HA 0.298 4.448 4.170 -0.033 0.000 0.301 66 I C -1.747 174.326 176.117 -0.075 0.000 1.312 66 I CA -1.006 60.439 61.300 0.242 0.000 1.007 66 I CB 2.351 40.399 38.000 0.080 0.000 1.281 66 I HN -0.236 nan 8.210 nan 0.000 0.440 67 I N 3.387 123.776 120.570 -0.303 0.000 2.846 67 I HA 0.563 4.713 4.170 -0.033 0.000 0.307 67 I C -1.763 174.137 176.117 -0.361 0.000 1.053 67 I CA -1.016 59.982 61.300 -0.503 0.000 1.050 67 I CB 1.997 39.456 38.000 -0.902 0.000 1.239 67 I HN 0.487 nan 8.210 nan 0.000 0.439 68 L N 3.049 124.076 121.223 -0.326 0.000 2.312 68 L HA 0.757 5.077 4.340 -0.033 0.000 0.281 68 L C 0.274 177.028 176.870 -0.193 0.000 1.070 68 L CA 0.348 55.047 54.840 -0.236 0.000 0.805 68 L CB 1.323 43.255 42.059 -0.211 0.000 1.174 68 L HN 0.859 nan 8.230 nan 0.000 0.434 69 G N 2.177 110.894 108.800 -0.138 0.000 2.388 69 G HA2 0.269 4.209 3.960 -0.033 0.000 0.330 69 G HA3 0.269 4.209 3.960 -0.033 0.000 0.330 69 G C -0.850 174.024 174.900 -0.043 0.000 1.142 69 G CA -0.541 44.500 45.100 -0.098 0.000 0.908 69 G HN 0.579 nan 8.290 nan 0.000 0.473 70 N N 1.336 120.024 118.700 -0.020 0.000 2.558 70 N HA 0.198 4.918 4.740 -0.033 0.000 0.233 70 N C 1.490 177.026 175.510 0.042 0.000 1.038 70 N CA -0.283 52.783 53.050 0.026 0.000 0.934 70 N CB 0.920 39.429 38.487 0.038 0.000 1.175 70 N HN 0.271 nan 8.380 nan 0.000 0.512 71 T N 2.090 116.681 114.554 0.062 0.000 2.746 71 T HA -0.179 4.151 4.350 -0.033 0.000 0.267 71 T C 1.309 176.055 174.700 0.076 0.000 1.039 71 T CA 1.180 63.318 62.100 0.064 0.000 1.142 71 T CB -0.497 68.426 68.868 0.091 0.000 0.866 71 T HN 0.614 nan 8.240 nan 0.000 0.444 72 Y N 1.935 122.233 120.300 -0.003 0.000 2.053 72 Y HA -0.296 4.233 4.550 -0.035 0.000 0.277 72 Y C 2.963 178.843 175.900 -0.033 0.000 1.159 72 Y CA 2.222 60.302 58.100 -0.034 0.000 1.125 72 Y CB -1.166 37.258 38.460 -0.059 0.000 0.969 72 Y HN 0.539 nan 8.280 nan 0.000 0.492 73 H N -0.597 118.424 119.070 -0.081 0.000 2.357 73 H HA -0.061 4.475 4.556 -0.033 0.000 0.301 73 H C 2.337 177.587 175.328 -0.129 0.000 1.082 73 H CA 1.701 57.660 56.048 -0.149 0.000 1.342 73 H CB -1.000 28.760 29.762 -0.003 0.000 1.389 73 H HN 0.483 nan 8.280 nan 0.000 0.511 74 L N 0.150 121.332 121.223 -0.069 0.000 2.083 74 L HA -0.204 4.116 4.340 -0.033 0.000 0.209 74 L C 3.002 179.814 176.870 -0.097 0.000 1.083 74 L CA 1.927 56.730 54.840 -0.061 0.000 0.752 74 L CB -0.462 41.576 42.059 -0.035 0.000 0.899 74 L HN 0.752 nan 8.230 nan 0.000 0.433 75 M N -1.484 118.045 119.600 -0.117 0.000 2.254 75 M HA -0.126 4.334 4.480 -0.033 0.000 0.265 75 M C 1.958 178.147 176.300 -0.184 0.000 1.066 75 M CA 1.777 57.000 55.300 -0.128 0.000 1.123 75 M CB -0.357 32.183 32.600 -0.100 0.000 1.388 75 M HN 0.124 nan 8.290 nan 0.000 0.425 76 L N 0.742 121.818 121.223 -0.245 0.000 2.127 76 L HA 0.104 4.424 4.340 -0.033 0.000 0.203 76 L C 1.099 177.899 176.870 -0.117 0.000 1.080 76 L CA 0.612 55.312 54.840 -0.233 0.000 0.768 76 L CB -0.092 41.791 42.059 -0.294 0.000 0.924 76 L HN 0.453 nan 8.230 nan 0.000 0.444 77 R N -0.709 119.731 120.500 -0.100 0.000 2.536 77 R HA 0.261 4.581 4.340 -0.033 0.000 0.269 77 R C -2.663 173.619 176.300 -0.030 0.000 1.113 77 R CA -1.246 54.825 56.100 -0.050 0.000 0.948 77 R CB 0.975 31.261 30.300 -0.023 0.000 1.237 77 R HN -0.311 nan 8.270 nan 0.000 0.441 78 P HA 0.100 nan 4.420 nan 0.000 0.249 78 P C 0.034 177.282 177.300 -0.085 0.000 1.241 78 P CA 0.835 63.908 63.100 -0.045 0.000 0.781 78 P CB 0.381 32.057 31.700 -0.039 0.000 1.088 79 G N -0.202 108.539 108.800 -0.098 0.000 2.784 79 G HA2 0.042 3.982 3.960 -0.033 0.000 0.686 79 G HA3 0.042 3.982 3.960 -0.033 0.000 0.686 79 G C 0.679 175.507 174.900 -0.120 0.000 1.156 79 G CA -0.476 44.566 45.100 -0.097 0.000 0.757 79 G HN 0.187 nan 8.290 nan 0.000 0.642 80 A N 1.196 123.958 122.820 -0.098 0.000 1.858 80 A HA 0.077 4.377 4.320 -0.033 0.000 0.216 80 A C 2.161 179.682 177.584 -0.106 0.000 1.190 80 A CA 2.495 54.474 52.037 -0.097 0.000 0.617 80 A CB -0.494 18.468 19.000 -0.062 0.000 0.827 80 A HN 0.975 nan 8.150 nan 0.000 0.443 81 E N -0.473 119.678 120.200 -0.082 0.000 2.070 81 E HA -0.215 4.115 4.350 -0.033 0.000 0.197 81 E C 2.132 178.673 176.600 -0.099 0.000 1.004 81 E CA 1.604 57.959 56.400 -0.075 0.000 0.805 81 E CB -0.320 29.349 29.700 -0.052 0.000 0.744 81 E HN 0.643 nan 8.360 nan 0.000 0.451 82 R N 0.357 120.788 120.500 -0.114 0.000 2.080 82 R HA -0.154 4.166 4.340 -0.033 0.000 0.236 82 R C 2.046 178.214 176.300 -0.220 0.000 1.137 82 R CA 1.562 57.577 56.100 -0.142 0.000 0.943 82 R CB -0.273 29.943 30.300 -0.140 0.000 0.846 82 R HN 0.123 nan 8.270 nan 0.000 0.431 83 I N 1.228 121.619 120.570 -0.300 0.000 2.208 83 I HA -0.238 3.912 4.170 -0.033 0.000 0.245 83 I C 2.548 178.523 176.117 -0.238 0.000 1.097 83 I CA 1.640 62.692 61.300 -0.414 0.000 1.363 83 I CB -1.586 36.184 38.000 -0.383 0.000 1.051 83 I HN 0.359 nan 8.210 nan 0.000 0.413 84 A N 0.753 123.473 122.820 -0.167 0.000 1.902 84 A HA -0.221 4.079 4.320 -0.033 0.000 0.217 84 A C 2.347 179.875 177.584 -0.092 0.000 1.181 84 A CA 1.585 53.548 52.037 -0.123 0.000 0.623 84 A CB -0.512 18.415 19.000 -0.122 0.000 0.818 84 A HN 0.381 nan 8.150 nan 0.000 0.443 85 K N -0.580 119.765 120.400 -0.091 0.000 2.147 85 K HA 0.004 4.304 4.320 -0.033 0.000 0.205 85 K C 1.132 177.704 176.600 -0.047 0.000 1.049 85 K CA 0.754 57.005 56.287 -0.060 0.000 0.936 85 K CB -0.163 32.304 32.500 -0.055 0.000 0.722 85 K HN 0.287 nan 8.250 nan 0.000 0.446 86 L N -0.273 120.907 121.223 -0.072 0.000 2.599 86 L HA 0.067 4.387 4.340 -0.033 0.000 0.230 86 L C 1.274 178.156 176.870 0.020 0.000 1.141 86 L CA 1.261 56.090 54.840 -0.020 0.000 0.877 86 L CB -0.583 41.456 42.059 -0.034 0.000 1.009 86 L HN 0.526 nan 8.230 nan 0.000 0.447 87 G N -1.147 107.650 108.800 -0.006 0.000 2.192 87 G HA2 -0.005 3.935 3.960 -0.033 0.000 0.193 87 G HA3 -0.005 3.935 3.960 -0.033 0.000 0.193 87 G C 0.637 175.557 174.900 0.034 0.000 0.999 87 G CA -0.071 45.042 45.100 0.022 0.000 0.659 87 G HN 0.848 nan 8.290 nan 0.000 0.503 88 G N -1.571 107.233 108.800 0.006 0.000 2.629 88 G HA2 0.214 4.154 3.960 -0.033 0.000 0.686 88 G HA3 0.214 4.154 3.960 -0.033 0.000 0.686 88 G C 0.422 175.384 174.900 0.103 0.000 1.232 88 G CA -0.069 45.051 45.100 0.034 0.000 0.803 88 G HN 1.457 nan 8.290 nan 0.000 0.638 89 L N 0.862 122.132 121.223 0.078 0.000 2.043 89 L HA -0.042 4.278 4.340 -0.033 0.000 0.212 89 L C 2.596 179.541 176.870 0.125 0.000 1.075 89 L CA 3.319 58.215 54.840 0.093 0.000 0.752 89 L CB -1.012 41.031 42.059 -0.026 0.000 0.891 89 L HN 0.789 nan 8.230 nan 0.000 0.432 90 H N -1.675 117.488 119.070 0.154 0.000 2.289 90 H HA -0.168 4.369 4.556 -0.032 0.000 0.296 90 H C 2.558 177.982 175.328 0.160 0.000 1.091 90 H CA 2.109 58.264 56.048 0.178 0.000 1.274 90 H CB -0.575 29.267 29.762 0.133 0.000 1.364 90 H HN 0.460 nan 8.280 nan 0.000 0.490 91 S N -0.367 115.491 115.700 0.265 0.000 2.368 91 S HA -0.187 4.263 4.470 -0.033 0.000 0.224 91 S C 2.080 176.803 174.600 0.206 0.000 1.029 91 S CA 1.001 59.314 58.200 0.190 0.000 0.988 91 S CB -0.523 62.767 63.200 0.151 0.000 0.838 91 S HN 0.346 nan 8.310 nan 0.000 0.462 92 F N 3.208 123.191 119.950 0.055 0.000 2.069 92 F HA -0.064 4.449 4.527 -0.023 0.000 0.298 92 F C 2.188 178.007 175.800 0.033 0.000 1.113 92 F CA 2.221 60.239 58.000 0.031 0.000 1.214 92 F CB -0.476 38.532 39.000 0.012 0.000 0.978 92 F HN 0.414 nan 8.300 nan 0.000 0.474 93 M N -1.624 118.004 119.600 0.047 0.000 2.428 93 M HA 0.431 4.891 4.480 -0.033 0.000 0.239 93 M C 1.201 177.519 176.300 0.030 0.000 1.121 93 M CA 0.848 56.109 55.300 -0.066 0.000 1.019 93 M CB 0.077 32.668 32.600 -0.015 0.000 1.485 93 M HN 0.186 nan 8.290 nan 0.000 0.484 94 G N 1.737 110.595 108.800 0.096 0.000 2.248 94 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.263 94 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.263 94 G C -0.892 174.140 174.900 0.220 0.000 1.082 94 G CA 0.155 45.327 45.100 0.121 0.000 0.863 94 G HN 0.765 nan 8.290 nan 0.000 0.495 95 W N 1.843 123.167 121.300 0.040 0.000 2.543 95 W HA 0.466 5.103 4.660 -0.037 0.000 0.318 95 W C 0.131 176.744 176.519 0.156 0.000 1.002 95 W CA -0.274 57.103 57.345 0.053 0.000 1.302 95 W CB 1.013 30.473 29.460 -0.000 0.000 1.299 95 W HN 0.319 nan 8.180 nan 0.000 0.424 96 D N 3.014 123.326 120.400 -0.147 0.000 2.328 96 D HA 0.052 4.672 4.640 -0.033 0.000 0.226 96 D C 0.459 176.658 176.300 -0.170 0.000 1.066 96 D CA 0.307 54.266 54.000 -0.068 0.000 0.861 96 D CB 0.400 41.132 40.800 -0.113 0.000 0.912 96 D HN 0.151 nan 8.370 nan 0.000 0.521 97 R N 0.044 120.221 120.500 -0.539 0.000 2.606 97 R HA 0.479 4.799 4.340 -0.033 0.000 0.249 97 R C -2.438 174.077 176.300 0.359 0.000 1.127 97 R CA -2.149 53.796 56.100 -0.259 0.000 1.133 97 R CB 0.159 30.106 30.300 -0.589 0.000 1.243 97 R HN -0.038 nan 8.270 nan 0.000 0.558 98 P HA -0.010 nan 4.420 nan 0.000 0.265 98 P C -0.819 176.738 177.300 0.428 0.000 1.187 98 P CA 0.816 64.138 63.100 0.370 0.000 0.766 98 P CB 0.414 32.241 31.700 0.211 0.000 0.820 99 I N 2.921 123.664 120.570 0.287 0.000 2.499 99 I HA 0.353 4.503 4.170 -0.033 0.000 0.288 99 I C -0.376 175.740 176.117 -0.002 0.000 1.048 99 I CA -0.848 60.484 61.300 0.054 0.000 1.062 99 I CB 1.822 39.762 38.000 -0.100 0.000 1.238 99 I HN 0.179 nan 8.210 nan 0.000 0.426 100 L N 6.477 127.640 121.223 -0.099 0.000 2.317 100 L HA 0.677 4.997 4.340 -0.033 0.000 0.281 100 L C -0.310 176.498 176.870 -0.104 0.000 1.024 100 L CA -0.097 54.661 54.840 -0.136 0.000 0.810 100 L CB 1.771 43.670 42.059 -0.267 0.000 1.240 100 L HN 0.701 nan 8.230 nan 0.000 0.427 101 T N -0.455 114.065 114.554 -0.057 0.000 2.841 101 T HA 0.375 4.705 4.350 -0.033 0.000 0.283 101 T C -0.506 174.199 174.700 0.008 0.000 1.000 101 T CA -0.878 61.211 62.100 -0.019 0.000 0.977 101 T CB 1.754 70.631 68.868 0.015 0.000 0.979 101 T HN 0.504 nan 8.240 nan 0.000 0.446 102 D N 0.985 121.399 120.400 0.023 0.000 2.358 102 D HA 0.241 4.861 4.640 -0.033 0.000 0.244 102 D C 1.559 177.910 176.300 0.086 0.000 1.163 102 D CA -0.309 53.716 54.000 0.041 0.000 0.945 102 D CB 1.483 42.298 40.800 0.026 0.000 1.152 102 D HN 0.600 nan 8.370 nan 0.000 0.451 103 S N 0.575 116.341 115.700 0.110 0.000 2.453 103 S HA 0.124 4.574 4.470 -0.033 0.000 0.231 103 S C 1.656 176.430 174.600 0.291 0.000 1.005 103 S CA 0.780 59.108 58.200 0.213 0.000 0.949 103 S CB -0.004 63.344 63.200 0.246 0.000 0.774 103 S HN 0.897 nan 8.310 nan 0.000 0.510 104 G N 0.385 109.313 108.800 0.212 0.000 2.232 104 G HA2 -0.202 3.738 3.960 -0.033 0.000 0.226 104 G HA3 -0.202 3.738 3.960 -0.033 0.000 0.226 104 G C 1.013 176.022 174.900 0.183 0.000 0.996 104 G CA 0.145 45.385 45.100 0.234 0.000 0.626 104 G HN 0.903 nan 8.290 nan 0.000 0.509 105 G N 0.113 109.013 108.800 0.167 0.000 2.421 105 G HA2 -0.068 3.872 3.960 -0.033 0.000 0.216 105 G HA3 -0.068 3.872 3.960 -0.033 0.000 0.216 105 G C 1.405 176.267 174.900 -0.062 0.000 1.171 105 G CA 1.743 46.836 45.100 -0.012 0.000 0.775 105 G HN 0.778 nan 8.290 nan 0.000 0.543 106 Y N 1.558 121.766 120.300 -0.153 0.000 2.081 106 Y HA -0.274 4.255 4.550 -0.035 0.000 0.280 106 Y C 3.087 178.852 175.900 -0.225 0.000 1.163 106 Y CA 2.565 60.571 58.100 -0.156 0.000 1.135 106 Y CB -0.262 38.122 38.460 -0.127 0.000 0.970 106 Y HN 0.235 nan 8.280 nan 0.000 0.498 107 Q N -0.209 119.438 119.800 -0.255 0.000 2.084 107 Q HA -0.138 4.182 4.340 -0.033 0.000 0.202 107 Q C 2.422 177.873 176.000 -0.915 0.000 0.978 107 Q CA 1.936 57.366 55.803 -0.622 0.000 0.844 107 Q CB -0.893 27.396 28.738 -0.749 0.000 0.898 107 Q HN 0.444 nan 8.270 nan 0.000 0.426 108 V N 1.281 120.716 119.914 -0.798 0.000 2.233 108 V HA -0.314 3.786 4.120 -0.033 0.000 0.247 108 V C 2.068 177.936 176.094 -0.376 0.000 1.050 108 V CA 2.246 64.151 62.300 -0.658 0.000 1.010 108 V CB -0.831 30.746 31.823 -0.409 0.000 0.637 108 V HN 0.626 nan 8.190 nan 0.000 0.444 109 M N -1.038 118.392 119.600 -0.282 0.000 2.700 109 M HA 0.038 4.498 4.480 -0.033 0.000 0.249 109 M C 1.440 177.581 176.300 -0.265 0.000 1.082 109 M CA 1.453 56.633 55.300 -0.200 0.000 1.077 109 M CB -0.150 32.364 32.600 -0.144 0.000 1.477 109 M HN 0.190 nan 8.290 nan 0.000 0.529 110 S N 1.495 116.966 115.700 -0.382 0.000 3.036 110 S HA 0.304 4.754 4.470 -0.033 0.000 0.194 110 S C 1.076 175.531 174.600 -0.241 0.000 0.797 110 S CA -0.043 57.944 58.200 -0.356 0.000 0.822 110 S CB -0.214 62.660 63.200 -0.543 0.000 0.810 110 S HN 0.679 nan 8.310 nan 0.000 0.629 111 L N 1.429 122.489 121.223 -0.272 0.000 2.862 111 L HA 0.521 4.841 4.340 -0.033 0.000 0.240 111 L C -0.496 176.330 176.870 -0.074 0.000 1.283 111 L CA -0.248 54.507 54.840 -0.140 0.000 1.117 111 L CB -0.414 41.592 42.059 -0.089 0.000 1.444 111 L HN -0.009 nan 8.230 nan 0.000 0.456 112 S N -0.996 114.654 115.700 -0.084 0.000 2.503 112 S HA 0.453 4.903 4.470 -0.033 0.000 0.301 112 S C 0.822 175.455 174.600 0.055 0.000 1.087 112 S CA -0.600 57.618 58.200 0.029 0.000 1.042 112 S CB 2.260 65.459 63.200 -0.002 0.000 1.043 112 S HN 0.411 nan 8.310 nan 0.000 0.489 113 S N 1.865 117.628 115.700 0.106 0.000 2.472 113 S HA 0.037 4.487 4.470 -0.033 0.000 0.213 113 S C 0.347 174.993 174.600 0.077 0.000 1.064 113 S CA 0.823 59.074 58.200 0.084 0.000 1.144 113 S CB -0.228 63.031 63.200 0.098 0.000 1.085 113 S HN 0.467 nan 8.310 nan 0.000 0.405 114 L N 1.402 122.686 121.223 0.103 0.000 2.341 114 L HA 0.581 4.901 4.340 -0.033 0.000 0.267 114 L C 0.129 177.081 176.870 0.136 0.000 1.009 114 L CA -0.200 54.695 54.840 0.092 0.000 0.819 114 L CB 1.380 43.482 42.059 0.072 0.000 1.323 114 L HN 0.512 nan 8.230 nan 0.000 0.425 115 T N -1.091 113.535 114.554 0.121 0.000 2.901 115 T HA 0.612 4.942 4.350 -0.033 0.000 0.293 115 T C -0.639 174.137 174.700 0.128 0.000 1.084 115 T CA -0.836 61.360 62.100 0.161 0.000 1.008 115 T CB 2.903 71.865 68.868 0.157 0.000 1.170 115 T HN 0.393 nan 8.240 nan 0.000 0.509 116 K N 1.837 122.325 120.400 0.147 0.000 2.579 116 K HA 0.371 4.671 4.320 -0.033 0.000 0.250 116 K C -1.165 175.526 176.600 0.150 0.000 0.952 116 K CA -0.367 55.991 56.287 0.119 0.000 0.857 116 K CB 2.042 34.596 32.500 0.091 0.000 1.123 116 K HN 0.783 nan 8.250 nan 0.000 0.433 117 Q N 1.257 121.145 119.800 0.146 0.000 2.227 117 Q HA 0.512 4.832 4.340 -0.033 0.000 0.245 117 Q C -0.998 175.108 176.000 0.176 0.000 0.926 117 Q CA 0.204 56.120 55.803 0.188 0.000 0.895 117 Q CB 1.337 30.170 28.738 0.159 0.000 1.230 117 Q HN 0.760 nan 8.270 nan 0.000 0.450 118 S N 0.431 116.276 115.700 0.242 0.000 2.578 118 S HA 0.184 4.634 4.470 -0.033 0.000 0.272 118 S C 0.065 174.863 174.600 0.330 0.000 1.145 118 S CA -0.691 57.636 58.200 0.212 0.000 0.835 118 S CB 0.954 64.248 63.200 0.157 0.000 1.104 118 S HN 0.600 nan 8.310 nan 0.000 0.458 119 E N 0.903 121.262 120.200 0.266 0.000 2.267 119 E HA -0.143 4.187 4.350 -0.033 0.000 0.197 119 E C 1.379 178.271 176.600 0.487 0.000 0.998 119 E CA 2.010 58.623 56.400 0.355 0.000 0.830 119 E CB -0.072 29.752 29.700 0.207 0.000 0.751 119 E HN 0.589 nan 8.360 nan 0.000 0.491 120 E N -0.551 119.820 120.200 0.285 0.000 2.152 120 E HA 0.118 4.448 4.350 -0.033 0.000 0.192 120 E C 1.216 177.824 176.600 0.013 0.000 0.983 120 E CA 1.046 57.534 56.400 0.146 0.000 0.818 120 E CB 0.116 29.859 29.700 0.072 0.000 0.758 120 E HN 0.317 nan 8.360 nan 0.000 0.467 121 G N -0.310 108.556 108.800 0.110 0.000 2.564 121 G HA2 0.197 4.137 3.960 -0.033 0.000 0.139 121 G HA3 0.197 4.137 3.960 -0.033 0.000 0.139 121 G C -1.524 173.485 174.900 0.183 0.000 1.147 121 G CA -0.079 44.963 45.100 -0.096 0.000 1.031 121 G HN 0.147 nan 8.290 nan 0.000 0.482 122 V N 0.090 120.091 119.914 0.144 0.000 2.971 122 V HA 0.814 4.914 4.120 -0.033 0.000 0.309 122 V C -1.022 175.210 176.094 0.230 0.000 1.130 122 V CA 0.028 62.484 62.300 0.260 0.000 0.964 122 V CB 2.163 34.216 31.823 0.384 0.000 1.029 122 V HN 1.109 nan 8.190 nan 0.000 0.427 123 T N 7.007 121.688 114.554 0.212 0.000 2.812 123 T HA 0.750 5.080 4.350 -0.033 0.000 0.282 123 T C -0.993 173.837 174.700 0.216 0.000 0.990 123 T CA -0.102 62.067 62.100 0.115 0.000 0.960 123 T CB 0.851 69.740 68.868 0.036 0.000 0.948 123 T HN 0.718 nan 8.240 nan 0.000 0.438 124 F N 0.845 120.870 119.950 0.126 0.000 2.588 124 F HA 0.608 5.115 4.527 -0.033 0.000 0.310 124 F C 0.858 176.744 175.800 0.143 0.000 1.082 124 F CA -1.456 56.627 58.000 0.139 0.000 0.929 124 F CB 1.419 40.529 39.000 0.184 0.000 1.254 124 F HN 0.444 nan 8.300 nan 0.000 0.455 125 K N 0.918 121.461 120.400 0.238 0.000 2.044 125 K HA 0.125 4.425 4.320 -0.033 0.000 0.204 125 K C 0.576 177.341 176.600 0.276 0.000 1.049 125 K CA 0.784 57.151 56.287 0.132 0.000 0.945 125 K CB -0.582 31.978 32.500 0.100 0.000 0.724 125 K HN 0.571 nan 8.250 nan 0.000 0.440 133 H N 2.672 121.392 119.070 -0.583 0.000 2.930 133 H HA 0.649 5.185 4.556 -0.032 0.000 0.371 133 H C -0.885 174.086 175.328 -0.596 0.000 1.169 133 H CA -1.021 54.601 56.048 -0.711 0.000 1.157 133 H CB 2.224 31.266 29.762 -1.199 0.000 1.789 133 H HN 0.528 nan 8.280 nan 0.000 0.547 134 M N 3.551 123.034 119.600 -0.194 0.000 2.006 134 M HA 0.191 4.652 4.480 -0.033 0.000 0.314 134 M C -1.561 174.708 176.300 -0.053 0.000 0.926 134 M CA -0.924 54.320 55.300 -0.094 0.000 0.906 134 M CB 0.248 32.797 32.600 -0.084 0.000 1.422 134 M HN 0.376 nan 8.290 nan 0.000 0.397 135 L N 4.574 125.820 121.223 0.038 0.000 2.289 135 L HA 0.675 4.995 4.340 -0.033 0.000 0.285 135 L C -0.158 176.445 176.870 -0.447 0.000 1.049 135 L CA 0.429 55.217 54.840 -0.085 0.000 0.804 135 L CB 1.322 43.496 42.059 0.193 0.000 1.195 135 L HN 0.798 nan 8.230 nan 0.000 0.428 136 S N 3.608 118.876 115.700 -0.720 0.000 2.732 136 S HA 0.688 5.138 4.470 -0.033 0.000 0.293 136 S C -2.429 171.493 174.600 -1.131 0.000 1.159 136 S CA -1.188 56.441 58.200 -0.952 0.000 0.847 136 S CB 1.517 64.435 63.200 -0.471 0.000 1.169 136 S HN 0.363 nan 8.310 nan 0.000 0.501 137 P HA -0.076 nan 4.420 nan 0.000 0.214 137 P C 0.951 178.122 177.300 -0.214 0.000 1.163 137 P CA 1.536 64.427 63.100 -0.349 0.000 0.889 137 P CB -0.051 31.564 31.700 -0.143 0.000 0.790 138 E N -0.977 119.109 120.200 -0.190 0.000 2.051 138 E HA -0.205 4.125 4.350 -0.033 0.000 0.192 138 E C 2.144 178.677 176.600 -0.113 0.000 0.991 138 E CA 1.119 57.456 56.400 -0.104 0.000 0.799 138 E CB -0.618 29.031 29.700 -0.084 0.000 0.748 138 E HN 0.002 nan 8.360 nan 0.000 0.449 139 R N 0.491 120.880 120.500 -0.184 0.000 2.066 139 R HA -0.028 4.292 4.340 -0.033 0.000 0.232 139 R C 2.318 178.550 176.300 -0.115 0.000 1.131 139 R CA 1.781 57.796 56.100 -0.142 0.000 0.955 139 R CB -1.026 29.174 30.300 -0.166 0.000 0.851 139 R HN 0.169 nan 8.270 nan 0.000 0.432 140 S N -0.172 115.409 115.700 -0.198 0.000 2.359 140 S HA -0.092 4.358 4.470 -0.033 0.000 0.224 140 S C 1.893 176.515 174.600 0.037 0.000 1.035 140 S CA 1.415 59.572 58.200 -0.070 0.000 1.018 140 S CB -0.282 62.886 63.200 -0.054 0.000 0.876 140 S HN 0.329 nan 8.310 nan 0.000 0.448 141 I N 1.829 122.426 120.570 0.046 0.000 2.286 141 I HA -0.116 4.034 4.170 -0.033 0.000 0.248 141 I C 2.579 178.761 176.117 0.108 0.000 1.115 141 I CA 1.604 62.976 61.300 0.120 0.000 1.392 141 I CB -1.504 36.578 38.000 0.136 0.000 1.065 141 I HN 0.574 nan 8.210 nan 0.000 0.418 142 E N 1.122 121.356 120.200 0.057 0.000 2.106 142 E HA -0.173 4.157 4.350 -0.033 0.000 0.192 142 E C 2.426 179.081 176.600 0.092 0.000 0.984 142 E CA 0.844 57.291 56.400 0.079 0.000 0.806 142 E CB 0.060 29.779 29.700 0.030 0.000 0.750 142 E HN 0.420 nan 8.360 nan 0.000 0.458 143 I N 0.975 121.573 120.570 0.047 0.000 2.179 143 I HA -0.309 3.841 4.170 -0.033 0.000 0.242 143 I C 2.584 178.727 176.117 0.043 0.000 1.088 143 I CA 1.351 62.667 61.300 0.028 0.000 1.357 143 I CB -0.305 37.704 38.000 0.016 0.000 1.051 143 I HN 0.213 nan 8.210 nan 0.000 0.409 144 Q N -0.494 119.355 119.800 0.081 0.000 2.181 144 Q HA -0.292 4.028 4.340 -0.033 0.000 0.205 144 Q C 2.095 178.160 176.000 0.109 0.000 0.980 144 Q CA 1.853 57.713 55.803 0.095 0.000 0.862 144 Q CB -0.316 28.502 28.738 0.134 0.000 0.905 144 Q HN 0.576 nan 8.270 nan 0.000 0.429 145 H N 0.657 119.749 119.070 0.036 0.000 2.326 145 H HA -0.050 4.486 4.556 -0.032 0.000 0.301 145 H C 1.763 177.095 175.328 0.006 0.000 1.081 145 H CA 1.427 57.482 56.048 0.012 0.000 1.334 145 H CB -0.244 29.503 29.762 -0.026 0.000 1.385 145 H HN 0.116 nan 8.280 nan 0.000 0.504 146 L N -0.029 121.065 121.223 -0.214 0.000 2.127 146 L HA -0.164 4.156 4.340 -0.033 0.000 0.211 146 L C 2.350 179.111 176.870 -0.182 0.000 1.089 146 L CA 0.972 55.657 54.840 -0.258 0.000 0.757 146 L CB -0.330 41.662 42.059 -0.111 0.000 0.899 146 L HN 0.335 nan 8.230 nan 0.000 0.434 147 L N -0.570 120.593 121.223 -0.100 0.000 2.376 147 L HA 0.032 4.352 4.340 -0.033 0.000 0.219 147 L C 1.443 178.308 176.870 -0.009 0.000 1.133 147 L CA 0.659 55.465 54.840 -0.058 0.000 0.816 147 L CB -0.584 41.458 42.059 -0.028 0.000 0.933 147 L HN 0.503 nan 8.230 nan 0.000 0.449 148 G N 0.414 109.202 108.800 -0.020 0.000 2.171 148 G HA2 -0.281 3.659 3.960 -0.033 0.000 0.238 148 G HA3 -0.281 3.659 3.960 -0.033 0.000 0.238 148 G C 0.319 175.340 174.900 0.202 0.000 1.039 148 G CA 0.388 45.532 45.100 0.073 0.000 0.759 148 G HN 0.329 nan 8.290 nan 0.000 0.501 149 S N -0.485 115.301 115.700 0.145 0.000 2.549 149 S HA 0.304 4.754 4.470 -0.033 0.000 0.286 149 S C 1.404 176.127 174.600 0.206 0.000 1.314 149 S CA 0.620 58.916 58.200 0.161 0.000 1.062 149 S CB 0.505 63.773 63.200 0.112 0.000 0.865 149 S HN 0.291 nan 8.310 nan 0.000 0.498 150 D N 3.245 123.775 120.400 0.216 0.000 2.201 150 D HA 0.131 4.751 4.640 -0.033 0.000 0.209 150 D C 0.245 176.649 176.300 0.172 0.000 0.961 150 D CA 0.992 55.115 54.000 0.205 0.000 0.861 150 D CB 0.198 41.129 40.800 0.219 0.000 0.997 150 D HN 0.506 nan 8.370 nan 0.000 0.486 151 I N 2.048 122.664 120.570 0.077 0.000 2.382 151 I HA 0.142 4.292 4.170 -0.033 0.000 0.285 151 I C -0.613 175.476 176.117 -0.047 0.000 1.007 151 I CA -0.558 60.716 61.300 -0.043 0.000 1.142 151 I CB 2.426 40.254 38.000 -0.287 0.000 1.289 151 I HN -0.353 nan 8.210 nan 0.000 0.453 152 V N 6.917 126.856 119.914 0.041 0.000 2.407 152 V HA 0.369 4.469 4.120 -0.033 0.000 0.278 152 V C 0.370 176.481 176.094 0.028 0.000 1.037 152 V CA -0.571 61.783 62.300 0.090 0.000 0.900 152 V CB 1.470 33.459 31.823 0.277 0.000 0.983 152 V HN 0.569 nan 8.190 nan 0.000 0.459 153 M N 3.886 123.510 119.600 0.040 0.000 2.188 153 M HA 0.497 4.957 4.480 -0.033 0.000 0.357 153 M C 0.394 176.739 176.300 0.075 0.000 1.204 153 M CA -0.436 54.886 55.300 0.037 0.000 1.095 153 M CB 1.053 33.671 32.600 0.030 0.000 1.604 153 M HN 0.731 nan 8.290 nan 0.000 0.464 154 A N 3.308 126.148 122.820 0.034 0.000 2.466 154 A HA 0.237 4.537 4.320 -0.033 0.000 0.238 154 A C -0.450 177.227 177.584 0.157 0.000 1.074 154 A CA -0.226 51.871 52.037 0.100 0.000 0.774 154 A CB -0.015 18.987 19.000 0.004 0.000 1.015 154 A HN 0.744 nan 8.150 nan 0.000 0.498 155 F N 2.684 122.683 119.950 0.082 0.000 2.445 155 F HA 0.394 4.901 4.527 -0.034 0.000 0.359 155 F C 0.304 176.248 175.800 0.240 0.000 1.101 155 F CA -0.074 57.979 58.000 0.088 0.000 1.177 155 F CB 0.476 39.459 39.000 -0.029 0.000 1.110 155 F HN 0.760 nan 8.300 nan 0.000 0.522 156 D N 3.794 123.997 120.400 -0.329 0.000 2.714 156 D HA 0.254 4.874 4.640 -0.033 0.000 0.278 156 D C -1.564 174.655 176.300 -0.136 0.000 1.102 156 D CA -0.760 53.201 54.000 -0.065 0.000 1.108 156 D CB 1.374 42.138 40.800 -0.060 0.000 1.444 156 D HN 0.592 nan 8.370 nan 0.000 0.568 157 E N -0.559 119.608 120.200 -0.054 0.000 2.185 157 E HA 0.366 4.696 4.350 -0.033 0.000 0.261 157 E C -1.356 175.213 176.600 -0.051 0.000 0.879 157 E CA -0.849 55.516 56.400 -0.058 0.000 0.756 157 E CB 1.309 30.907 29.700 -0.171 0.000 1.152 157 E HN 0.494 nan 8.360 nan 0.000 0.416 158 C N 5.662 124.957 119.300 -0.009 0.000 2.311 158 C HA 0.255 4.695 4.460 -0.033 0.000 0.357 158 C C 0.304 175.312 174.990 0.030 0.000 1.086 158 C CA -0.255 58.784 59.018 0.035 0.000 1.486 158 C CB -1.711 26.126 27.740 0.162 0.000 1.974 158 C HN 0.720 nan 8.230 nan 0.000 0.508 159 T N 8.888 123.453 114.554 0.019 0.000 2.750 159 T HA 0.043 4.373 4.350 -0.033 0.000 0.277 159 T C -2.132 172.608 174.700 0.066 0.000 0.996 159 T CA 0.092 62.214 62.100 0.035 0.000 1.195 159 T CB -0.076 68.823 68.868 0.052 0.000 0.963 159 T HN 0.600 nan 8.240 nan 0.000 0.516 160 P HA 0.151 nan 4.420 nan 0.000 0.271 160 P C -0.941 176.428 177.300 0.115 0.000 1.216 160 P CA -0.427 62.715 63.100 0.070 0.000 0.776 160 P CB 0.321 32.037 31.700 0.026 0.000 0.881 161 Y N 5.150 125.453 120.300 0.005 0.000 2.320 161 Y HA 0.451 4.981 4.550 -0.033 0.000 0.334 161 Y C -1.865 174.038 175.900 0.004 0.000 1.055 161 Y CA -2.214 55.886 58.100 0.001 0.000 1.143 161 Y CB 0.448 38.901 38.460 -0.011 0.000 1.193 161 Y HN 0.374 nan 8.280 nan 0.000 0.477 162 P HA 0.671 nan 4.420 nan 0.000 0.278 162 P C -1.862 175.340 177.300 -0.164 0.000 1.266 162 P CA -0.613 62.062 63.100 -0.708 0.000 0.807 162 P CB 1.714 32.979 31.700 -0.726 0.000 1.094 163 A N 0.250 123.069 122.820 -0.001 0.000 2.520 163 A HA 0.601 4.901 4.320 -0.033 0.000 0.298 163 A C 0.053 177.780 177.584 0.239 0.000 1.051 163 A CA -0.521 51.582 52.037 0.111 0.000 0.690 163 A CB 0.927 20.019 19.000 0.153 0.000 1.281 163 A HN 0.681 nan 8.150 nan 0.000 0.402 164 T N 0.152 114.781 114.554 0.125 0.000 2.860 164 T HA 0.408 4.738 4.350 -0.033 0.000 0.299 164 T C -1.825 172.834 174.700 -0.068 0.000 1.045 164 T CA -0.878 61.255 62.100 0.055 0.000 1.071 164 T CB 0.533 69.392 68.868 -0.015 0.000 0.985 164 T HN 0.249 nan 8.240 nan 0.000 0.537 165 P HA -0.110 nan 4.420 nan 0.000 0.216 165 P C 1.962 179.074 177.300 -0.312 0.000 1.150 165 P CA 1.117 63.774 63.100 -0.738 0.000 0.837 165 P CB -0.080 31.202 31.700 -0.696 0.000 0.786 166 S N -0.651 114.937 115.700 -0.186 0.000 2.345 166 S HA -0.164 4.286 4.470 -0.033 0.000 0.220 166 S C 1.998 176.558 174.600 -0.067 0.000 1.031 166 S CA 1.175 59.310 58.200 -0.109 0.000 0.996 166 S CB -0.543 62.609 63.200 -0.081 0.000 0.882 166 S HN -0.021 nan 8.310 nan 0.000 0.445 167 R N 0.679 121.155 120.500 -0.041 0.000 2.096 167 R HA 0.025 4.345 4.340 -0.033 0.000 0.235 167 R C 2.632 178.936 176.300 0.007 0.000 1.127 167 R CA 1.251 57.344 56.100 -0.013 0.000 0.968 167 R CB -0.563 29.739 30.300 0.004 0.000 0.861 167 R HN 0.519 nan 8.270 nan 0.000 0.440 168 A N 1.262 124.110 122.820 0.047 0.000 1.898 168 A HA -0.052 4.248 4.320 -0.033 0.000 0.216 168 A C 2.367 179.981 177.584 0.050 0.000 1.181 168 A CA 1.520 53.624 52.037 0.113 0.000 0.620 168 A CB -0.560 18.642 19.000 0.337 0.000 0.819 168 A HN 0.375 nan 8.150 nan 0.000 0.442 169 A N -0.820 121.997 122.820 -0.006 0.000 1.873 169 A HA -0.094 4.206 4.320 -0.033 0.000 0.215 169 A C 2.483 180.044 177.584 -0.038 0.000 1.186 169 A CA 2.124 54.146 52.037 -0.025 0.000 0.616 169 A CB -1.061 17.902 19.000 -0.061 0.000 0.823 169 A HN 0.551 nan 8.150 nan 0.000 0.442 170 S N -0.657 115.016 115.700 -0.046 0.000 2.359 170 S HA -0.182 4.268 4.470 -0.033 0.000 0.224 170 S C 2.370 176.917 174.600 -0.088 0.000 1.035 170 S CA 2.153 60.317 58.200 -0.060 0.000 1.018 170 S CB -0.462 62.706 63.200 -0.052 0.000 0.876 170 S HN 0.644 nan 8.310 nan 0.000 0.448 171 S N 0.576 116.230 115.700 -0.078 0.000 2.355 171 S HA -0.070 4.380 4.470 -0.033 0.000 0.222 171 S C 2.044 176.563 174.600 -0.135 0.000 1.031 171 S CA 1.586 59.715 58.200 -0.118 0.000 0.993 171 S CB -0.535 62.624 63.200 -0.068 0.000 0.859 171 S HN 0.614 nan 8.310 nan 0.000 0.453 172 M N 1.312 120.871 119.600 -0.069 0.000 2.149 172 M HA -0.131 4.329 4.480 -0.033 0.000 0.261 172 M C 1.727 177.983 176.300 -0.074 0.000 1.064 172 M CA 1.877 57.146 55.300 -0.052 0.000 1.102 172 M CB -1.045 31.555 32.600 -0.000 0.000 1.369 172 M HN 0.407 nan 8.290 nan 0.000 0.408 173 E N -0.410 119.743 120.200 -0.078 0.000 2.110 173 E HA -0.227 4.103 4.350 -0.033 0.000 0.193 173 E C 2.143 178.664 176.600 -0.131 0.000 0.988 173 E CA 1.459 57.814 56.400 -0.076 0.000 0.804 173 E CB -0.197 29.466 29.700 -0.062 0.000 0.745 173 E HN 0.532 nan 8.360 nan 0.000 0.458 174 R N 0.434 120.792 120.500 -0.236 0.000 2.075 174 R HA -0.082 4.238 4.340 -0.033 0.000 0.232 174 R C 2.291 178.273 176.300 -0.530 0.000 1.126 174 R CA 1.591 57.421 56.100 -0.450 0.000 0.963 174 R CB -0.095 29.819 30.300 -0.643 0.000 0.858 174 R HN -0.023 nan 8.270 nan 0.000 0.435 175 S N 0.549 116.024 115.700 -0.376 0.000 2.370 175 S HA -0.137 4.313 4.470 -0.033 0.000 0.226 175 S C 1.844 176.444 174.600 0.001 0.000 1.033 175 S CA 1.474 59.576 58.200 -0.164 0.000 1.011 175 S CB -0.107 63.030 63.200 -0.106 0.000 0.852 175 S HN 0.300 nan 8.310 nan 0.000 0.457 176 M N 1.019 120.610 119.600 -0.016 0.000 2.279 176 M HA 0.001 4.461 4.480 -0.033 0.000 0.264 176 M C 1.962 178.326 176.300 0.106 0.000 1.062 176 M CA 1.269 56.602 55.300 0.056 0.000 1.099 176 M CB -1.138 31.484 32.600 0.038 0.000 1.394 176 M HN 0.268 nan 8.290 nan 0.000 0.426 177 R N -1.494 119.050 120.500 0.073 0.000 2.075 177 R HA -0.130 4.190 4.340 -0.033 0.000 0.226 177 R C 2.076 178.565 176.300 0.315 0.000 1.114 177 R CA 0.999 57.185 56.100 0.144 0.000 0.972 177 R CB -0.224 30.130 30.300 0.090 0.000 0.869 177 R HN 0.359 nan 8.270 nan 0.000 0.437 178 W N 0.863 122.232 121.300 0.114 0.000 2.392 178 W HA 0.022 4.662 4.660 -0.034 0.000 0.279 178 W C 2.259 178.879 176.519 0.168 0.000 1.225 178 W CA 0.620 58.060 57.345 0.159 0.000 1.233 178 W CB -0.730 28.846 29.460 0.194 0.000 1.122 178 W HN 0.167 nan 8.180 nan 0.000 0.561 179 A N -0.131 122.909 122.820 0.366 0.000 1.969 179 A HA -0.155 4.145 4.320 -0.033 0.000 0.218 179 A C 2.146 179.951 177.584 0.368 0.000 1.169 179 A CA 1.497 53.730 52.037 0.327 0.000 0.635 179 A CB -0.471 18.672 19.000 0.239 0.000 0.810 179 A HN -0.030 nan 8.150 nan 0.000 0.445 180 K N 0.448 121.014 120.400 0.277 0.000 2.025 180 K HA -0.063 4.237 4.320 -0.033 0.000 0.207 180 K C 2.112 178.814 176.600 0.170 0.000 1.049 180 K CA 1.463 57.865 56.287 0.193 0.000 0.933 180 K CB -0.369 32.223 32.500 0.153 0.000 0.714 180 K HN 0.536 nan 8.250 nan 0.000 0.438 181 R N -0.032 120.586 120.500 0.197 0.000 2.096 181 R HA -0.024 4.296 4.340 -0.033 0.000 0.235 181 R C 2.487 178.878 176.300 0.150 0.000 1.127 181 R CA 1.492 57.684 56.100 0.153 0.000 0.968 181 R CB -0.211 30.180 30.300 0.151 0.000 0.861 181 R HN 0.090 nan 8.270 nan 0.000 0.440 182 S N 0.697 116.521 115.700 0.207 0.000 2.356 182 S HA -0.166 4.284 4.470 -0.033 0.000 0.223 182 S C 1.820 176.550 174.600 0.218 0.000 1.032 182 S CA 1.442 59.774 58.200 0.219 0.000 1.005 182 S CB -0.231 63.130 63.200 0.268 0.000 0.867 182 S HN 0.209 nan 8.310 nan 0.000 0.449 183 R N 2.276 122.893 120.500 0.195 0.000 2.094 183 R HA -0.128 4.192 4.340 -0.033 0.000 0.239 183 R C 1.415 177.769 176.300 0.090 0.000 1.137 183 R CA 2.170 58.302 56.100 0.053 0.000 0.943 183 R CB -1.160 29.065 30.300 -0.125 0.000 0.850 183 R HN 0.286 nan 8.270 nan 0.000 0.433 184 D N 0.158 120.607 120.400 0.082 0.000 2.117 184 D HA -0.079 4.541 4.640 -0.033 0.000 0.198 184 D C 1.794 178.143 176.300 0.081 0.000 0.982 184 D CA 1.733 55.773 54.000 0.067 0.000 0.828 184 D CB -0.505 40.326 40.800 0.051 0.000 0.967 184 D HN 0.397 nan 8.370 nan 0.000 0.464 185 A N 0.771 123.649 122.820 0.096 0.000 1.883 185 A HA -0.201 4.099 4.320 -0.033 0.000 0.217 185 A C 2.130 179.767 177.584 0.089 0.000 1.186 185 A CA 1.186 53.267 52.037 0.072 0.000 0.624 185 A CB -1.093 17.951 19.000 0.072 0.000 0.822 185 A HN 0.248 nan 8.150 nan 0.000 0.444 186 F N 1.243 121.193 119.950 -0.001 0.000 2.134 186 F HA -0.177 4.330 4.527 -0.034 0.000 0.299 186 F C 1.541 177.321 175.800 -0.034 0.000 1.097 186 F CA 2.122 60.118 58.000 -0.007 0.000 1.264 186 F CB -0.089 38.928 39.000 0.029 0.000 1.001 186 F HN 0.246 nan 8.300 nan 0.000 0.479 187 D N -0.575 119.944 120.400 0.198 0.000 2.348 187 D HA -0.081 4.539 4.640 -0.033 0.000 0.216 187 D C 2.217 178.497 176.300 -0.032 0.000 0.970 187 D CA 0.873 54.919 54.000 0.076 0.000 0.889 187 D CB -0.082 40.773 40.800 0.090 0.000 0.912 187 D HN 0.263 nan 8.370 nan 0.000 0.524 188 S N -0.041 115.630 115.700 -0.048 0.000 2.489 188 S HA 0.031 4.481 4.470 -0.033 0.000 0.228 188 S C 1.039 175.563 174.600 -0.127 0.000 0.995 188 S CA 0.143 58.302 58.200 -0.068 0.000 0.934 188 S CB 0.472 63.642 63.200 -0.049 0.000 0.771 188 S HN 0.138 nan 8.310 nan 0.000 0.522 189 R N 1.412 121.784 120.500 -0.214 0.000 2.215 189 R HA 0.354 4.674 4.340 -0.033 0.000 0.337 189 R C 1.293 177.429 176.300 -0.274 0.000 1.010 189 R CA -0.033 55.891 56.100 -0.295 0.000 0.871 189 R CB 0.624 30.628 30.300 -0.495 0.000 1.134 189 R HN 0.229 nan 8.270 nan 0.000 0.477 190 K N 2.769 123.064 120.400 -0.175 0.000 2.015 190 K HA -0.281 4.019 4.320 -0.033 0.000 0.216 190 K C 1.652 178.174 176.600 -0.130 0.000 1.052 190 K CA 2.209 58.422 56.287 -0.123 0.000 0.937 190 K CB -0.696 31.759 32.500 -0.075 0.000 0.719 190 K HN 0.790 nan 8.250 nan 0.000 0.446 191 E N -0.099 120.031 120.200 -0.117 0.000 2.070 191 E HA -0.337 3.993 4.350 -0.033 0.000 0.197 191 E C 2.463 179.007 176.600 -0.092 0.000 1.004 191 E CA 1.966 58.331 56.400 -0.060 0.000 0.805 191 E CB -0.075 29.639 29.700 0.024 0.000 0.744 191 E HN 0.735 nan 8.360 nan 0.000 0.451 192 Q N -0.109 119.550 119.800 -0.235 0.000 1.990 192 Q HA -0.149 4.171 4.340 -0.033 0.000 0.200 192 Q C 2.159 177.865 176.000 -0.490 0.000 0.980 192 Q CA 1.585 57.180 55.803 -0.346 0.000 0.832 192 Q CB -0.310 28.072 28.738 -0.594 0.000 0.897 192 Q HN 0.345 nan 8.270 nan 0.000 0.427 193 A N 0.623 123.080 122.820 -0.606 0.000 2.032 193 A HA -0.263 4.037 4.320 -0.033 0.000 0.221 193 A C 1.814 179.387 177.584 -0.018 0.000 1.165 193 A CA 1.883 53.724 52.037 -0.327 0.000 0.645 193 A CB -0.616 18.285 19.000 -0.165 0.000 0.807 193 A HN 0.681 nan 8.150 nan 0.000 0.453 194 E N -1.055 119.116 120.200 -0.049 0.000 2.250 194 E HA -0.039 4.291 4.350 -0.033 0.000 0.192 194 E C 1.178 177.811 176.600 0.054 0.000 0.986 194 E CA 0.733 57.143 56.400 0.017 0.000 0.849 194 E CB 0.046 29.743 29.700 -0.006 0.000 0.797 194 E HN 0.613 nan 8.360 nan 0.000 0.482 195 N N -0.364 118.366 118.700 0.050 0.000 2.257 195 N HA 0.169 4.889 4.740 -0.033 0.000 0.200 195 N C -0.234 175.362 175.510 0.143 0.000 1.163 195 N CA 0.388 53.488 53.050 0.083 0.000 0.891 195 N CB 1.469 39.987 38.487 0.052 0.000 1.067 195 N HN 0.048 nan 8.380 nan 0.000 0.497 196 A N 0.482 123.416 122.820 0.189 0.000 2.344 196 A HA 0.888 5.188 4.320 -0.033 0.000 0.307 196 A C -0.871 176.986 177.584 0.456 0.000 1.151 196 A CA -0.475 51.748 52.037 0.309 0.000 0.842 196 A CB 1.361 20.557 19.000 0.326 0.000 1.350 196 A HN 0.088 nan 8.150 nan 0.000 0.459 197 A N -0.347 122.682 122.820 0.349 0.000 2.380 197 A HA 0.739 5.039 4.320 -0.033 0.000 0.315 197 A C -1.146 176.370 177.584 -0.115 0.000 1.101 197 A CA -0.457 51.623 52.037 0.072 0.000 0.771 197 A CB 1.117 20.031 19.000 -0.143 0.000 1.287 197 A HN 0.886 nan 8.150 nan 0.000 0.436 198 L N 1.533 122.497 121.223 -0.430 0.000 2.333 198 L HA 0.607 4.927 4.340 -0.033 0.000 0.280 198 L C -1.671 175.220 176.870 0.034 0.000 1.004 198 L CA -0.473 54.122 54.840 -0.408 0.000 0.820 198 L CB 1.327 42.840 42.059 -0.910 0.000 1.247 198 L HN 0.701 nan 8.230 nan 0.000 0.416 199 F N 1.608 121.404 119.950 -0.255 0.000 2.443 199 F HA 0.587 5.096 4.527 -0.031 0.000 0.335 199 F C 0.894 176.326 175.800 -0.614 0.000 1.104 199 F CA -0.797 56.994 58.000 -0.347 0.000 1.013 199 F CB 1.991 40.873 39.000 -0.197 0.000 1.136 199 F HN 0.357 nan 8.300 nan 0.000 0.470 200 G N 3.145 111.339 108.800 -1.009 0.000 2.451 200 G HA2 0.637 4.577 3.960 -0.033 0.000 0.303 200 G HA3 0.637 4.577 3.960 -0.033 0.000 0.303 200 G C -0.980 173.603 174.900 -0.529 0.000 1.166 200 G CA -0.585 43.699 45.100 -1.360 0.000 0.884 200 G HN 0.547 nan 8.290 nan 0.000 0.514 201 I N 0.674 121.031 120.570 -0.356 0.000 2.389 201 I HA 0.240 4.390 4.170 -0.033 0.000 0.288 201 I C 0.183 176.230 176.117 -0.117 0.000 0.999 201 I CA -0.548 60.641 61.300 -0.185 0.000 1.129 201 I CB 2.004 39.910 38.000 -0.156 0.000 1.288 201 I HN 0.405 nan 8.210 nan 0.000 0.444 202 Q N 5.709 125.465 119.800 -0.073 0.000 2.293 202 Q HA 0.274 4.594 4.340 -0.033 0.000 0.251 202 Q C -0.864 175.111 176.000 -0.041 0.000 0.930 202 Q CA -0.250 55.532 55.803 -0.034 0.000 0.893 202 Q CB 1.274 30.000 28.738 -0.019 0.000 1.215 202 Q HN 0.541 nan 8.270 nan 0.000 0.425 203 Q N 0.792 120.582 119.800 -0.016 0.000 3.274 203 Q HA 0.532 4.852 4.340 -0.033 0.000 0.303 203 Q C -0.054 175.968 176.000 0.036 0.000 1.005 203 Q CA 0.036 55.835 55.803 -0.006 0.000 0.831 203 Q CB 1.497 30.224 28.738 -0.018 0.000 1.538 203 Q HN 0.954 nan 8.270 nan 0.000 0.481 204 G N -0.014 108.825 108.800 0.065 0.000 2.159 204 G HA2 -0.188 3.752 3.960 -0.033 0.000 0.170 204 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.170 204 G C 0.324 175.334 174.900 0.183 0.000 1.007 204 G CA 1.056 46.239 45.100 0.139 0.000 0.672 204 G HN 0.820 nan 8.290 nan 0.000 0.507 205 S N -2.280 113.475 115.700 0.093 0.000 3.736 205 S HA -0.348 4.102 4.470 -0.033 0.000 0.627 205 S C 1.692 176.211 174.600 -0.135 0.000 2.426 205 S CA 3.245 61.447 58.200 0.002 0.000 4.022 205 S CB -1.192 62.044 63.200 0.059 0.000 0.237 205 S HN 2.048 nan 8.310 nan 0.000 0.967 206 V N 0.012 119.651 119.914 -0.458 0.000 3.249 206 V HA 0.583 4.683 4.120 -0.033 0.000 0.338 206 V C -0.023 175.858 176.094 -0.356 0.000 1.363 206 V CA 0.065 62.153 62.300 -0.355 0.000 1.205 206 V CB -0.912 30.726 31.823 -0.308 0.000 1.164 206 V HN 0.472 nan 8.190 nan 0.000 0.458 207 F N 0.810 120.867 119.950 0.178 0.000 2.385 207 F HA 0.526 5.033 4.527 -0.033 0.000 0.360 207 F C 1.522 177.309 175.800 -0.023 0.000 1.122 207 F CA -1.001 57.039 58.000 0.067 0.000 1.090 207 F CB 1.556 40.570 39.000 0.024 0.000 1.150 207 F HN 0.151 nan 8.300 nan 0.000 0.472 208 E N 3.106 123.173 120.200 -0.222 0.000 2.070 208 E HA -0.294 4.036 4.350 -0.033 0.000 0.197 208 E C 1.948 178.429 176.600 -0.198 0.000 1.004 208 E CA 2.061 58.074 56.400 -0.645 0.000 0.805 208 E CB 0.011 29.039 29.700 -1.121 0.000 0.744 208 E HN 0.746 nan 8.360 nan 0.000 0.451 209 N N 0.628 119.266 118.700 -0.102 0.000 2.223 209 N HA -0.197 4.523 4.740 -0.033 0.000 0.185 209 N C 1.853 177.365 175.510 0.004 0.000 1.016 209 N CA 1.058 54.079 53.050 -0.048 0.000 0.863 209 N CB -0.387 38.074 38.487 -0.045 0.000 0.983 209 N HN 0.210 nan 8.380 nan 0.000 0.429 210 L N 1.054 122.316 121.223 0.064 0.000 2.131 210 L HA 0.102 4.422 4.340 -0.033 0.000 0.206 210 L C 2.646 179.568 176.870 0.087 0.000 1.087 210 L CA 1.052 55.944 54.840 0.087 0.000 0.767 210 L CB -0.640 41.520 42.059 0.169 0.000 0.917 210 L HN 0.076 nan 8.230 nan 0.000 0.441 211 R N -0.702 119.869 120.500 0.118 0.000 2.096 211 R HA -0.170 4.150 4.340 -0.033 0.000 0.235 211 R C 2.136 178.480 176.300 0.073 0.000 1.127 211 R CA 1.035 57.209 56.100 0.124 0.000 0.968 211 R CB -0.416 30.037 30.300 0.255 0.000 0.861 211 R HN 0.385 nan 8.270 nan 0.000 0.440 212 Q N 1.038 120.865 119.800 0.046 0.000 2.119 212 Q HA -0.112 4.208 4.340 -0.033 0.000 0.201 212 Q C 1.883 177.891 176.000 0.014 0.000 0.972 212 Q CA 1.585 57.399 55.803 0.018 0.000 0.847 212 Q CB 0.038 28.772 28.738 -0.008 0.000 0.903 212 Q HN 0.357 nan 8.270 nan 0.000 0.433 213 Q N -0.905 118.906 119.800 0.017 0.000 2.079 213 Q HA -0.102 4.218 4.340 -0.033 0.000 0.200 213 Q C 2.169 178.185 176.000 0.026 0.000 0.974 213 Q CA 1.375 57.188 55.803 0.017 0.000 0.840 213 Q CB -0.190 28.555 28.738 0.012 0.000 0.898 213 Q HN 0.376 nan 8.270 nan 0.000 0.430 214 S N 0.296 116.015 115.700 0.032 0.000 2.368 214 S HA -0.173 4.277 4.470 -0.033 0.000 0.225 214 S C 2.009 176.634 174.600 0.043 0.000 1.030 214 S CA 1.128 59.350 58.200 0.035 0.000 0.999 214 S CB -0.215 63.004 63.200 0.031 0.000 0.844 214 S HN 0.445 nan 8.310 nan 0.000 0.459 215 A N 1.640 124.476 122.820 0.026 0.000 1.883 215 A HA -0.137 4.163 4.320 -0.033 0.000 0.217 215 A C 1.947 179.535 177.584 0.007 0.000 1.186 215 A CA 1.957 53.993 52.037 -0.001 0.000 0.624 215 A CB -0.977 18.002 19.000 -0.034 0.000 0.822 215 A HN 0.601 nan 8.150 nan 0.000 0.444 216 D N 0.026 120.434 120.400 0.014 0.000 2.117 216 D HA -0.063 4.557 4.640 -0.033 0.000 0.197 216 D C 2.282 178.616 176.300 0.057 0.000 0.987 216 D CA 1.536 55.549 54.000 0.021 0.000 0.829 216 D CB -0.480 40.330 40.800 0.015 0.000 0.961 216 D HN 0.426 nan 8.370 nan 0.000 0.460 217 A N 0.992 123.852 122.820 0.068 0.000 1.902 217 A HA -0.137 4.163 4.320 -0.033 0.000 0.217 217 A C 2.451 180.133 177.584 0.164 0.000 1.181 217 A CA 0.952 53.046 52.037 0.094 0.000 0.623 217 A CB -0.802 18.246 19.000 0.080 0.000 0.818 217 A HN 0.177 nan 8.150 nan 0.000 0.443 218 L N -0.847 120.498 121.223 0.204 0.000 1.994 218 L HA -0.209 4.111 4.340 -0.033 0.000 0.208 218 L C 3.152 180.311 176.870 0.482 0.000 1.071 218 L CA 1.196 56.266 54.840 0.383 0.000 0.745 218 L CB -0.663 41.608 42.059 0.352 0.000 0.892 218 L HN 0.439 nan 8.230 nan 0.000 0.431 219 A N -0.093 122.910 122.820 0.305 0.000 1.940 219 A HA -0.287 4.013 4.320 -0.033 0.000 0.219 219 A C 2.156 179.836 177.584 0.160 0.000 1.176 219 A CA 2.059 54.221 52.037 0.209 0.000 0.631 219 A CB -0.543 18.463 19.000 0.009 0.000 0.814 219 A HN 0.434 nan 8.150 nan 0.000 0.446 220 E N 0.317 120.590 120.200 0.122 0.000 2.085 220 E HA -0.171 4.159 4.350 -0.033 0.000 0.194 220 E C 1.669 178.305 176.600 0.059 0.000 0.994 220 E CA 1.761 58.207 56.400 0.076 0.000 0.801 220 E CB -0.388 29.352 29.700 0.067 0.000 0.743 220 E HN 0.668 nan 8.360 nan 0.000 0.453 221 I N -0.448 120.173 120.570 0.084 0.000 2.353 221 I HA 0.032 4.182 4.170 -0.033 0.000 0.248 221 I C 1.003 177.007 176.117 -0.188 0.000 1.119 221 I CA 0.650 61.930 61.300 -0.034 0.000 1.417 221 I CB -0.441 37.568 38.000 0.016 0.000 1.078 221 I HN 0.302 nan 8.210 nan 0.000 0.421 222 G N 1.173 109.920 108.800 -0.088 0.000 3.402 222 G HA2 -0.184 3.756 3.960 -0.033 0.000 0.686 222 G HA3 -0.184 3.756 3.960 -0.033 0.000 0.686 222 G C -0.811 173.776 174.900 -0.521 0.000 0.983 222 G CA -0.796 44.234 45.100 -0.116 0.000 0.821 222 G HN 0.081 nan 8.290 nan 0.000 0.500 223 F N 0.498 120.337 119.950 -0.185 0.000 2.650 223 F HA 0.542 5.049 4.527 -0.033 0.000 0.320 223 F C 1.056 176.549 175.800 -0.513 0.000 1.091 223 F CA -0.930 56.784 58.000 -0.477 0.000 0.962 223 F CB 1.532 40.043 39.000 -0.816 0.000 1.363 223 F HN 0.333 nan 8.300 nan 0.000 0.482 224 D N 0.267 120.407 120.400 -0.434 0.000 2.277 224 D HA 0.194 4.814 4.640 -0.033 0.000 0.208 224 D C 0.604 176.372 176.300 -0.888 0.000 0.962 224 D CA 0.886 54.492 54.000 -0.657 0.000 0.865 224 D CB 0.382 40.575 40.800 -1.012 0.000 0.939 224 D HN 0.584 nan 8.370 nan 0.000 0.510 225 G N -0.793 107.204 108.800 -1.339 0.000 2.677 225 G HA2 0.468 4.408 3.960 -0.033 0.000 0.291 225 G HA3 0.468 4.408 3.960 -0.033 0.000 0.291 225 G C -2.046 172.051 174.900 -1.340 0.000 1.435 225 G CA -0.733 43.345 45.100 -1.704 0.000 0.826 225 G HN -0.096 nan 8.290 nan 0.000 0.491 226 Y N -0.011 120.017 120.300 -0.452 0.000 2.361 226 Y HA 0.692 5.222 4.550 -0.033 0.000 0.337 226 Y C 0.527 176.422 175.900 -0.010 0.000 0.965 226 Y CA -0.725 57.271 58.100 -0.174 0.000 1.091 226 Y CB 2.339 40.741 38.460 -0.097 0.000 1.182 226 Y HN 0.807 nan 8.280 nan 0.000 0.450 227 A N 2.329 125.195 122.820 0.076 0.000 2.312 227 A HA 0.740 5.040 4.320 -0.033 0.000 0.328 227 A C -0.981 176.539 177.584 -0.107 0.000 1.158 227 A CA -0.725 51.296 52.037 -0.027 0.000 0.821 227 A CB 0.772 19.658 19.000 -0.190 0.000 1.170 227 A HN 0.548 nan 8.150 nan 0.000 0.490 228 V N 2.979 122.797 119.914 -0.160 0.000 2.320 228 V HA 0.497 4.597 4.120 -0.033 0.000 0.265 228 V C 1.016 176.994 176.094 -0.193 0.000 1.048 228 V CA 0.343 62.557 62.300 -0.144 0.000 0.865 228 V CB 0.487 32.234 31.823 -0.127 0.000 1.043 228 V HN 1.094 nan 8.190 nan 0.000 0.474 229 G N 2.619 111.321 108.800 -0.164 0.000 2.531 229 G HA2 0.567 4.507 3.960 -0.033 0.000 0.313 229 G HA3 0.567 4.507 3.960 -0.033 0.000 0.313 229 G C 0.918 175.749 174.900 -0.115 0.000 1.238 229 G CA 0.047 45.045 45.100 -0.170 0.000 0.994 229 G HN 1.405 nan 8.290 nan 0.000 0.493 230 G N -1.869 106.875 108.800 -0.092 0.000 2.205 230 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.261 230 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.261 230 G C 0.430 175.282 174.900 -0.079 0.000 0.980 230 G CA 0.718 45.787 45.100 -0.052 0.000 0.632 230 G HN 0.594 nan 8.290 nan 0.000 0.533 231 L N -0.925 120.231 121.223 -0.113 0.000 2.397 231 L HA 0.675 4.995 4.340 -0.033 0.000 0.266 231 L C 1.768 178.572 176.870 -0.110 0.000 1.040 231 L CA -0.462 54.298 54.840 -0.133 0.000 0.800 231 L CB 1.206 43.191 42.059 -0.123 0.000 1.324 231 L HN 1.236 nan 8.230 nan 0.000 0.469 232 A N 0.290 123.047 122.820 -0.105 0.000 2.869 232 A HA -0.128 4.172 4.320 -0.033 0.000 0.280 232 A C 0.313 177.881 177.584 -0.028 0.000 1.458 232 A CA 0.784 52.785 52.037 -0.059 0.000 0.776 232 A CB -2.311 16.663 19.000 -0.044 0.000 1.028 232 A HN 0.893 nan 8.150 nan 0.000 0.547 233 V N -4.254 115.628 119.914 -0.052 0.000 2.988 233 V HA 0.675 4.775 4.120 -0.033 0.000 0.356 233 V C 1.318 177.435 176.094 0.039 0.000 1.380 233 V CA 0.509 62.828 62.300 0.032 0.000 1.184 233 V CB -0.294 31.572 31.823 0.072 0.000 1.204 233 V HN 2.409 nan 8.190 nan 0.000 0.530 234 G N 1.808 110.597 108.800 -0.018 0.000 2.130 234 G HA2 -0.219 3.721 3.960 -0.033 0.000 0.216 234 G HA3 -0.219 3.721 3.960 -0.033 0.000 0.216 234 G C 0.560 175.432 174.900 -0.046 0.000 0.999 234 G CA 0.351 45.467 45.100 0.027 0.000 0.686 234 G HN 0.787 nan 8.290 nan 0.000 0.515 235 E N 0.899 120.896 120.200 -0.339 0.000 2.478 235 E HA 0.396 4.726 4.350 -0.033 0.000 0.194 235 E C 1.201 177.675 176.600 -0.210 0.000 1.045 235 E CA 0.922 57.015 56.400 -0.511 0.000 0.868 235 E CB -0.254 28.902 29.700 -0.907 0.000 0.885 235 E HN 2.042 nan 8.360 nan 0.000 0.505 236 G N 1.984 110.694 108.800 -0.151 0.000 2.728 236 G HA2 -0.326 3.614 3.960 -0.033 0.000 0.686 236 G HA3 -0.326 3.614 3.960 -0.033 0.000 0.686 236 G C 0.236 175.009 174.900 -0.211 0.000 1.337 236 G CA 0.111 45.133 45.100 -0.130 0.000 0.861 236 G HN 0.240 nan 8.290 nan 0.000 0.597 237 Q N 0.060 119.700 119.800 -0.266 0.000 2.077 237 Q HA -0.193 4.127 4.340 -0.033 0.000 0.206 237 Q C 2.040 177.708 176.000 -0.554 0.000 0.989 237 Q CA 2.335 57.824 55.803 -0.523 0.000 0.853 237 Q CB -0.136 28.262 28.738 -0.567 0.000 0.907 237 Q HN 0.730 nan 8.270 nan 0.000 0.418 238 D N 0.134 120.359 120.400 -0.292 0.000 2.103 238 D HA -0.210 4.410 4.640 -0.033 0.000 0.190 238 D C 1.822 178.068 176.300 -0.091 0.000 0.997 238 D CA 1.637 55.554 54.000 -0.139 0.000 0.833 238 D CB -0.244 40.517 40.800 -0.066 0.000 0.961 238 D HN 0.317 nan 8.370 nan 0.000 0.447 239 E N 0.724 120.858 120.200 -0.110 0.000 2.058 239 E HA -0.170 4.160 4.350 -0.033 0.000 0.194 239 E C 2.148 178.672 176.600 -0.127 0.000 0.997 239 E CA 0.907 57.248 56.400 -0.099 0.000 0.801 239 E CB -0.385 29.240 29.700 -0.124 0.000 0.746 239 E HN 0.239 nan 8.360 nan 0.000 0.450 240 M N -0.816 118.679 119.600 -0.174 0.000 2.080 240 M HA -0.170 4.290 4.480 -0.033 0.000 0.260 240 M C 1.511 177.831 176.300 0.034 0.000 1.068 240 M CA 1.615 56.839 55.300 -0.127 0.000 1.109 240 M CB -0.194 32.316 32.600 -0.149 0.000 1.342 240 M HN 0.133 nan 8.290 nan 0.000 0.405 241 F N 0.429 120.327 119.950 -0.088 0.000 2.171 241 F HA -0.152 4.354 4.527 -0.034 0.000 0.300 241 F C 2.673 178.397 175.800 -0.127 0.000 1.090 241 F CA 1.483 59.438 58.000 -0.076 0.000 1.293 241 F CB -1.385 37.598 39.000 -0.028 0.000 1.013 241 F HN 0.293 nan 8.300 nan 0.000 0.486 242 R N 0.388 120.930 120.500 0.070 0.000 2.083 242 R HA -0.139 4.181 4.340 -0.033 0.000 0.237 242 R C 2.116 178.244 176.300 -0.287 0.000 1.137 242 R CA 1.712 57.795 56.100 -0.028 0.000 0.951 242 R CB -0.439 29.871 30.300 0.018 0.000 0.851 242 R HN 0.136 nan 8.270 nan 0.000 0.434 243 V N 1.328 121.017 119.914 -0.374 0.000 2.358 243 V HA -0.228 3.872 4.120 -0.033 0.000 0.246 243 V C 2.374 177.953 176.094 -0.857 0.000 1.047 243 V CA 1.564 63.380 62.300 -0.806 0.000 1.035 243 V CB -0.376 31.213 31.823 -0.389 0.000 0.658 243 V HN 0.348 nan 8.190 nan 0.000 0.452 244 L N -0.244 120.751 121.223 -0.380 0.000 2.083 244 L HA -0.176 4.144 4.340 -0.033 0.000 0.209 244 L C 2.440 179.152 176.870 -0.263 0.000 1.083 244 L CA 1.415 56.105 54.840 -0.251 0.000 0.752 244 L CB -0.792 41.224 42.059 -0.070 0.000 0.899 244 L HN 0.362 nan 8.230 nan 0.000 0.433 245 D N 0.559 120.810 120.400 -0.248 0.000 2.133 245 D HA -0.243 4.377 4.640 -0.033 0.000 0.192 245 D C 1.821 178.086 176.300 -0.057 0.000 1.001 245 D CA 1.934 55.860 54.000 -0.124 0.000 0.844 245 D CB -0.222 40.550 40.800 -0.047 0.000 0.944 245 D HN 0.505 nan 8.370 nan 0.000 0.447 246 F N -0.559 119.389 119.950 -0.002 0.000 2.746 246 F HA 0.396 4.903 4.527 -0.033 0.000 0.297 246 F C 2.033 177.817 175.800 -0.027 0.000 1.113 246 F CA -0.242 57.753 58.000 -0.010 0.000 1.367 246 F CB -0.342 38.658 39.000 0.000 0.000 1.111 246 F HN -0.257 nan 8.300 nan 0.000 0.590 247 S N 1.032 116.697 115.700 -0.059 0.000 2.356 247 S HA -0.046 4.404 4.470 -0.033 0.000 0.219 247 S C 2.184 176.747 174.600 -0.061 0.000 1.036 247 S CA 1.155 59.368 58.200 0.022 0.000 0.965 247 S CB -0.536 62.589 63.200 -0.125 0.000 0.864 247 S HN 0.236 nan 8.310 nan 0.000 0.471 248 V N 3.143 122.979 119.914 -0.129 0.000 2.282 248 V HA -0.139 3.961 4.120 -0.033 0.000 0.249 248 V C -0.801 175.169 176.094 -0.205 0.000 1.057 248 V CA 1.833 64.008 62.300 -0.208 0.000 1.032 248 V CB -2.032 29.695 31.823 -0.160 0.000 0.645 248 V HN 0.329 nan 8.190 nan 0.000 0.447 249 P HA -0.166 nan 4.420 nan 0.000 0.218 249 P C 1.764 179.030 177.300 -0.056 0.000 1.146 249 P CA 1.547 64.622 63.100 -0.042 0.000 0.813 249 P CB -0.188 31.519 31.700 0.011 0.000 0.778 250 M N -2.076 117.489 119.600 -0.059 0.000 2.476 250 M HA -0.022 4.438 4.480 -0.033 0.000 0.262 250 M C 0.693 176.909 176.300 -0.140 0.000 1.079 250 M CA 0.836 56.099 55.300 -0.063 0.000 1.104 250 M CB -0.665 31.923 32.600 -0.020 0.000 1.409 250 M HN -0.102 nan 8.290 nan 0.000 0.467 251 L N 2.275 123.362 121.223 -0.228 0.000 2.395 251 L HA 0.276 4.596 4.340 -0.033 0.000 0.269 251 L C -1.838 174.885 176.870 -0.245 0.000 1.133 251 L CA -2.199 52.429 54.840 -0.354 0.000 0.812 251 L CB -0.230 41.540 42.059 -0.481 0.000 1.125 251 L HN -0.111 nan 8.230 nan 0.000 0.452 252 P HA -0.109 nan 4.420 nan 0.000 0.262 252 P C -0.087 177.282 177.300 0.116 0.000 1.182 252 P CA 0.158 63.194 63.100 -0.105 0.000 0.761 252 P CB 0.827 32.438 31.700 -0.147 0.000 0.795 253 D N 2.355 122.831 120.400 0.126 0.000 2.219 253 D HA -0.170 4.450 4.640 -0.033 0.000 0.205 253 D C 0.735 177.141 176.300 0.178 0.000 0.970 253 D CA 1.109 55.227 54.000 0.197 0.000 0.851 253 D CB 0.070 40.942 40.800 0.120 0.000 0.943 253 D HN 0.421 nan 8.370 nan 0.000 0.488 254 D N -0.211 120.283 120.400 0.157 0.000 2.336 254 D HA -0.036 4.584 4.640 -0.033 0.000 0.229 254 D C 0.107 176.616 176.300 0.349 0.000 1.061 254 D CA 0.269 54.384 54.000 0.191 0.000 0.875 254 D CB 0.080 40.958 40.800 0.130 0.000 0.904 254 D HN -0.032 nan 8.370 nan 0.000 0.525 255 K N 0.568 121.128 120.400 0.268 0.000 2.328 255 K HA 0.476 4.776 4.320 -0.033 0.000 0.246 255 K C -2.799 173.598 176.600 -0.340 0.000 0.955 255 K CA -2.550 53.830 56.287 0.154 0.000 0.817 255 K CB 1.376 34.032 32.500 0.262 0.000 1.208 255 K HN -0.122 nan 8.250 nan 0.000 0.432 256 P HA 0.051 nan 4.420 nan 0.000 0.268 256 P C -0.825 176.315 177.300 -0.267 0.000 1.205 256 P CA 0.238 62.812 63.100 -0.877 0.000 0.771 256 P CB 0.314 31.646 31.700 -0.613 0.000 0.858 257 H N 2.208 121.223 119.070 -0.091 0.000 2.511 257 H HA 0.287 4.823 4.556 -0.034 0.000 0.328 257 H C -0.869 174.483 175.328 0.039 0.000 1.044 257 H CA -0.362 55.688 56.048 0.003 0.000 1.212 257 H CB 0.424 30.180 29.762 -0.011 0.000 1.428 257 H HN 0.384 nan 8.280 nan 0.000 0.483 258 Y N 4.475 124.805 120.300 0.052 0.000 2.328 258 Y HA 0.314 4.844 4.550 -0.034 0.000 0.333 258 Y C -1.417 174.399 175.900 -0.140 0.000 0.958 258 Y CA -1.673 56.384 58.100 -0.071 0.000 1.167 258 Y CB 0.745 39.243 38.460 0.063 0.000 1.151 258 Y HN 0.464 nan 8.280 nan 0.000 0.470 259 L N 7.832 128.977 121.223 -0.130 0.000 2.259 259 L HA 0.444 4.764 4.340 -0.033 0.000 0.288 259 L C -0.636 176.076 176.870 -0.264 0.000 1.051 259 L CA -0.357 54.338 54.840 -0.241 0.000 0.824 259 L CB 0.187 42.139 42.059 -0.177 0.000 1.206 259 L HN 0.706 nan 8.230 nan 0.000 0.429 260 M N 4.789 124.064 119.600 -0.542 0.000 2.228 260 M HA 0.263 4.723 4.480 -0.033 0.000 0.351 260 M C 1.460 177.642 176.300 -0.196 0.000 1.233 260 M CA 0.749 55.748 55.300 -0.501 0.000 1.129 260 M CB 0.465 32.681 32.600 -0.639 0.000 1.604 260 M HN 0.869 nan 8.290 nan 0.000 0.457 261 G N 2.174 110.926 108.800 -0.079 0.000 2.189 261 G HA2 -0.212 3.728 3.960 -0.033 0.000 0.267 261 G HA3 -0.212 3.728 3.960 -0.033 0.000 0.267 261 G C -0.035 174.918 174.900 0.088 0.000 0.975 261 G CA -0.047 45.030 45.100 -0.037 0.000 0.644 261 G HN 0.575 nan 8.290 nan 0.000 0.537 262 V N 0.511 120.537 119.914 0.187 0.000 2.406 262 V HA 0.669 4.769 4.120 -0.033 0.000 0.272 262 V C 1.248 177.590 176.094 0.414 0.000 1.043 262 V CA 0.928 63.398 62.300 0.284 0.000 0.915 262 V CB 1.273 33.299 31.823 0.338 0.000 0.988 262 V HN 0.697 nan 8.190 nan 0.000 0.466 263 G N 4.039 113.026 108.800 0.311 0.000 2.578 263 G HA2 0.093 4.033 3.960 -0.033 0.000 0.184 263 G HA3 0.093 4.033 3.960 -0.033 0.000 0.184 263 G C 0.422 175.452 174.900 0.218 0.000 1.289 263 G CA -0.362 44.950 45.100 0.354 0.000 0.847 263 G HN 0.526 nan 8.290 nan 0.000 0.880 264 K N 1.385 121.884 120.400 0.165 0.000 2.524 264 K HA 0.089 4.389 4.320 -0.033 0.000 0.279 264 K C -1.604 174.939 176.600 -0.095 0.000 0.993 264 K CA -0.943 55.408 56.287 0.107 0.000 1.030 264 K CB 1.388 34.008 32.500 0.200 0.000 0.891 264 K HN -0.079 nan 8.250 nan 0.000 0.488 265 P HA -0.273 nan 4.420 nan 0.000 0.216 265 P C 0.668 177.845 177.300 -0.206 0.000 1.157 265 P CA 1.604 64.422 63.100 -0.470 0.000 0.880 265 P CB 0.089 31.506 31.700 -0.473 0.000 0.791 266 D N -1.130 119.328 120.400 0.095 0.000 2.178 266 D HA -0.179 4.441 4.640 -0.033 0.000 0.201 266 D C 1.207 177.699 176.300 0.321 0.000 0.980 266 D CA 1.170 55.389 54.000 0.365 0.000 0.842 266 D CB -1.026 40.172 40.800 0.662 0.000 0.948 266 D HN 0.148 nan 8.370 nan 0.000 0.472 267 D N 0.918 121.459 120.400 0.235 0.000 2.117 267 D HA -0.027 4.593 4.640 -0.033 0.000 0.198 267 D C 2.421 178.875 176.300 0.257 0.000 0.982 267 D CA 0.382 54.571 54.000 0.316 0.000 0.828 267 D CB -0.190 40.732 40.800 0.204 0.000 0.967 267 D HN 0.318 nan 8.370 nan 0.000 0.464 268 I N 0.559 121.101 120.570 -0.047 0.000 2.127 268 I HA -0.254 3.896 4.170 -0.033 0.000 0.241 268 I C 2.416 178.421 176.117 -0.187 0.000 1.075 268 I CA 0.774 61.818 61.300 -0.428 0.000 1.334 268 I CB -0.284 37.256 38.000 -0.767 0.000 1.040 268 I HN -0.099 nan 8.210 nan 0.000 0.405 269 V N 1.156 120.996 119.914 -0.123 0.000 2.287 269 V HA -0.271 3.829 4.120 -0.033 0.000 0.248 269 V C 2.601 178.773 176.094 0.130 0.000 1.053 269 V CA 2.314 64.638 62.300 0.041 0.000 1.027 269 V CB -1.571 30.216 31.823 -0.060 0.000 0.646 269 V HN 0.611 nan 8.190 nan 0.000 0.447 270 G N -0.565 108.294 108.800 0.099 0.000 2.418 270 G HA2 -0.210 3.730 3.960 -0.033 0.000 0.217 270 G HA3 -0.210 3.730 3.960 -0.033 0.000 0.217 270 G C 1.750 176.467 174.900 -0.305 0.000 1.158 270 G CA 1.078 46.032 45.100 -0.243 0.000 0.771 270 G HN 0.636 nan 8.290 nan 0.000 0.545 271 A N 0.050 122.908 122.820 0.063 0.000 1.930 271 A HA 0.115 4.415 4.320 -0.033 0.000 0.217 271 A C 2.573 180.302 177.584 0.243 0.000 1.175 271 A CA 1.725 53.890 52.037 0.213 0.000 0.627 271 A CB -0.491 18.852 19.000 0.571 0.000 0.815 271 A HN 0.261 nan 8.150 nan 0.000 0.443 272 V N 0.221 120.320 119.914 0.309 0.000 2.427 272 V HA -0.233 3.867 4.120 -0.033 0.000 0.248 272 V C 2.200 178.430 176.094 0.226 0.000 1.051 272 V CA 2.047 64.497 62.300 0.251 0.000 1.048 272 V CB -0.841 31.063 31.823 0.136 0.000 0.666 272 V HN 0.626 nan 8.190 nan 0.000 0.456 273 E N -0.059 120.316 120.200 0.291 0.000 2.333 273 E HA -0.147 4.183 4.350 -0.033 0.000 0.198 273 E C 1.854 178.512 176.600 0.096 0.000 1.007 273 E CA 0.647 57.206 56.400 0.265 0.000 0.845 273 E CB -0.052 29.696 29.700 0.080 0.000 0.766 273 E HN 0.546 nan 8.360 nan 0.000 0.507 274 R N -0.932 119.593 120.500 0.041 0.000 2.468 274 R HA 0.154 4.474 4.340 -0.033 0.000 0.280 274 R C 0.702 177.032 176.300 0.050 0.000 0.963 274 R CA 0.409 56.511 56.100 0.003 0.000 1.083 274 R CB 1.171 31.423 30.300 -0.080 0.000 1.200 274 R HN 0.172 nan 8.270 nan 0.000 0.541 275 G N 0.825 109.689 108.800 0.106 0.000 2.159 275 G HA2 -0.192 3.748 3.960 -0.033 0.000 0.227 275 G HA3 -0.192 3.748 3.960 -0.033 0.000 0.227 275 G C 0.065 175.093 174.900 0.215 0.000 0.986 275 G CA -0.590 44.608 45.100 0.163 0.000 0.651 275 G HN 0.099 nan 8.290 nan 0.000 0.523 276 I N 1.525 122.185 120.570 0.150 0.000 2.519 276 I HA 0.301 4.451 4.170 -0.033 0.000 0.287 276 I C 0.568 176.724 176.117 0.066 0.000 1.047 276 I CA -0.228 61.112 61.300 0.067 0.000 1.381 276 I CB 1.151 39.088 38.000 -0.104 0.000 1.417 276 I HN 0.039 nan 8.210 nan 0.000 0.540 277 D N 4.698 125.094 120.400 -0.007 0.000 2.454 277 D HA 0.196 4.816 4.640 -0.033 0.000 0.219 277 D C 0.283 176.586 176.300 0.005 0.000 1.081 277 D CA 0.732 54.747 54.000 0.025 0.000 0.867 277 D CB 0.961 41.740 40.800 -0.036 0.000 1.054 277 D HN 0.400 nan 8.370 nan 0.000 0.500 278 M N 0.126 119.622 119.600 -0.173 0.000 2.518 278 M HA 0.449 4.909 4.480 -0.033 0.000 0.300 278 M C -1.453 174.617 176.300 -0.383 0.000 1.175 278 M CA -0.595 54.604 55.300 -0.168 0.000 0.890 278 M CB 2.934 35.376 32.600 -0.264 0.000 1.710 278 M HN -0.313 nan 8.290 nan 0.000 0.453 279 F N 0.096 120.088 119.950 0.071 0.000 2.613 279 F HA 0.610 5.116 4.527 -0.034 0.000 0.310 279 F C -0.899 174.883 175.800 -0.031 0.000 1.085 279 F CA -0.895 57.217 58.000 0.186 0.000 0.945 279 F CB 2.020 41.220 39.000 0.332 0.000 1.298 279 F HN 0.620 nan 8.300 nan 0.000 0.455 280 D N -0.178 120.373 120.400 0.252 0.000 2.859 280 D HA 0.615 5.235 4.640 -0.033 0.000 0.223 280 D C -1.636 174.756 176.300 0.153 0.000 1.218 280 D CA -0.430 53.529 54.000 -0.067 0.000 0.850 280 D CB 2.050 42.828 40.800 -0.037 0.000 1.656 280 D HN 0.798 nan 8.370 nan 0.000 0.484 281 C N 2.337 121.714 119.300 0.128 0.000 3.241 281 C HA 0.477 4.917 4.460 -0.033 0.000 0.348 281 C C 0.890 175.962 174.990 0.136 0.000 1.180 281 C CA -0.132 59.017 59.018 0.218 0.000 1.273 281 C CB 1.060 29.030 27.740 0.383 0.000 1.620 281 C HN 0.860 nan 8.230 nan 0.000 0.510 282 V N 3.484 123.451 119.914 0.087 0.000 3.235 282 V HA 0.102 4.202 4.120 -0.033 0.000 0.259 282 V C 1.858 177.989 176.094 0.061 0.000 1.133 282 V CA 1.235 63.569 62.300 0.055 0.000 1.128 282 V CB -0.906 30.946 31.823 0.048 0.000 0.757 282 V HN 0.868 nan 8.190 nan 0.000 0.469 283 L N 0.177 121.454 121.223 0.090 0.000 1.997 283 L HA -0.143 4.177 4.340 -0.033 0.000 0.216 283 L C 0.422 177.373 176.870 0.135 0.000 1.074 283 L CA 2.516 57.441 54.840 0.141 0.000 0.763 283 L CB -2.215 39.987 42.059 0.239 0.000 0.890 283 L HN 0.340 nan 8.230 nan 0.000 0.434 284 P HA -0.242 nan 4.420 nan 0.000 0.216 284 P C 1.800 179.122 177.300 0.036 0.000 1.167 284 P CA 2.266 65.294 63.100 -0.120 0.000 0.914 284 P CB -0.101 31.283 31.700 -0.527 0.000 0.793 285 T N -1.835 112.722 114.554 0.006 0.000 2.732 285 T HA -0.139 4.191 4.350 -0.033 0.000 0.261 285 T C 1.987 176.700 174.700 0.021 0.000 1.040 285 T CA 1.239 63.348 62.100 0.014 0.000 1.145 285 T CB -0.515 68.352 68.868 -0.001 0.000 0.866 285 T HN -0.106 nan 8.240 nan 0.000 0.427 286 R N 0.198 120.716 120.500 0.030 0.000 2.080 286 R HA -0.070 4.250 4.340 -0.033 0.000 0.236 286 R C 2.721 179.034 176.300 0.022 0.000 1.137 286 R CA 2.100 58.216 56.100 0.027 0.000 0.943 286 R CB -0.558 29.766 30.300 0.041 0.000 0.846 286 R HN 0.358 nan 8.270 nan 0.000 0.431 287 S N -0.348 115.380 115.700 0.047 0.000 2.383 287 S HA -0.121 4.329 4.470 -0.033 0.000 0.229 287 S C 1.873 176.446 174.600 -0.044 0.000 1.030 287 S CA 1.180 59.378 58.200 -0.002 0.000 1.002 287 S CB -0.511 62.689 63.200 -0.000 0.000 0.829 287 S HN 0.693 nan 8.310 nan 0.000 0.467 288 G N 1.486 110.285 108.800 -0.002 0.000 2.440 288 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.218 288 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.218 288 G C 1.523 176.398 174.900 -0.041 0.000 1.154 288 G CA 0.696 45.787 45.100 -0.015 0.000 0.767 288 G HN 0.394 nan 8.290 nan 0.000 0.552 289 R N -0.254 120.226 120.500 -0.033 0.000 2.153 289 R HA 0.043 4.363 4.340 -0.033 0.000 0.218 289 R C 2.221 178.487 176.300 -0.056 0.000 1.072 289 R CA 0.938 57.010 56.100 -0.047 0.000 0.990 289 R CB -0.203 30.076 30.300 -0.035 0.000 0.889 289 R HN 0.442 nan 8.270 nan 0.000 0.452 290 N N -0.545 118.125 118.700 -0.050 0.000 2.457 290 N HA -0.041 4.679 4.740 -0.033 0.000 0.180 290 N C 0.703 176.170 175.510 -0.071 0.000 1.050 290 N CA 1.219 54.237 53.050 -0.053 0.000 0.906 290 N CB 0.557 39.020 38.487 -0.040 0.000 0.968 290 N HN 0.237 nan 8.380 nan 0.000 0.445 291 G N -0.532 108.215 108.800 -0.089 0.000 2.168 291 G HA2 -0.252 3.688 3.960 -0.033 0.000 0.197 291 G HA3 -0.252 3.688 3.960 -0.033 0.000 0.197 291 G C -0.270 174.548 174.900 -0.136 0.000 0.997 291 G CA 0.084 45.121 45.100 -0.105 0.000 0.658 291 G HN 0.567 nan 8.290 nan 0.000 0.513 292 Q N 0.522 120.222 119.800 -0.167 0.000 2.303 292 Q HA 0.710 5.030 4.340 -0.033 0.000 0.257 292 Q C -0.007 175.773 176.000 -0.366 0.000 0.941 292 Q CA 0.109 55.748 55.803 -0.273 0.000 0.931 292 Q CB 1.081 29.634 28.738 -0.307 0.000 1.215 292 Q HN 0.863 nan 8.270 nan 0.000 0.437 293 A N 4.161 126.746 122.820 -0.391 0.000 2.342 293 A HA 0.654 4.954 4.320 -0.033 0.000 0.323 293 A C -1.359 175.946 177.584 -0.464 0.000 1.125 293 A CA -0.609 51.237 52.037 -0.318 0.000 0.785 293 A CB 0.627 19.473 19.000 -0.256 0.000 1.221 293 A HN 0.735 nan 8.150 nan 0.000 0.463 294 F N 1.336 121.164 119.950 -0.203 0.000 2.384 294 F HA 0.594 5.098 4.527 -0.038 0.000 0.338 294 F C 1.258 176.515 175.800 -0.905 0.000 1.103 294 F CA 0.517 58.176 58.000 -0.568 0.000 1.157 294 F CB 2.055 40.602 39.000 -0.756 0.000 1.167 294 F HN 0.678 nan 8.300 nan 0.000 0.529 295 T N -1.822 112.340 114.554 -0.653 0.000 2.864 295 T HA 0.252 4.582 4.350 -0.033 0.000 0.299 295 T C -0.011 174.592 174.700 -0.162 0.000 1.166 295 T CA -0.927 60.888 62.100 -0.475 0.000 1.007 295 T CB 0.680 69.454 68.868 -0.158 0.000 1.219 295 T HN 0.575 nan 8.240 nan 0.000 0.506 296 W N 0.295 121.832 121.300 0.395 0.000 2.611 296 W HA 0.149 4.791 4.660 -0.030 0.000 0.251 296 W C 1.061 177.697 176.519 0.194 0.000 1.265 296 W CA 0.043 57.651 57.345 0.437 0.000 1.295 296 W CB 0.103 29.768 29.460 0.341 0.000 1.129 296 W HN 0.635 nan 8.180 nan 0.000 0.630 297 D N -0.352 120.154 120.400 0.177 0.000 2.388 297 D HA 0.268 4.888 4.640 -0.033 0.000 0.221 297 D C 1.068 177.202 176.300 -0.278 0.000 1.133 297 D CA 0.818 54.807 54.000 -0.018 0.000 0.831 297 D CB 0.173 40.983 40.800 0.016 0.000 0.962 297 D HN 0.090 nan 8.370 nan 0.000 0.502 298 G N 1.847 110.325 108.800 -0.537 0.000 2.663 298 G HA2 -0.166 3.774 3.960 -0.033 0.000 0.686 298 G HA3 -0.166 3.774 3.960 -0.033 0.000 0.686 298 G C -3.001 171.608 174.900 -0.485 0.000 1.288 298 G CA -1.239 43.251 45.100 -1.017 0.000 0.836 298 G HN -0.105 nan 8.290 nan 0.000 0.584 299 P HA 0.560 nan 4.420 nan 0.000 0.272 299 P C 0.164 177.311 177.300 -0.255 0.000 1.230 299 P CA -0.130 62.768 63.100 -0.337 0.000 0.788 299 P CB 0.561 32.069 31.700 -0.321 0.000 0.949 300 I N -2.027 118.388 120.570 -0.258 0.000 2.722 300 I HA 0.550 4.700 4.170 -0.033 0.000 0.295 300 I C -0.970 175.060 176.117 -0.144 0.000 1.161 300 I CA -1.020 60.204 61.300 -0.127 0.000 1.032 300 I CB 2.483 40.409 38.000 -0.123 0.000 1.244 300 I HN 0.019 nan 8.210 nan 0.000 0.421 301 N N 4.416 123.122 118.700 0.011 0.000 2.500 301 N HA 0.217 4.937 4.740 -0.033 0.000 0.236 301 N C 0.531 176.096 175.510 0.093 0.000 1.022 301 N CA -0.326 52.723 53.050 -0.001 0.000 0.935 301 N CB 1.380 39.883 38.487 0.028 0.000 1.147 301 N HN 0.875 nan 8.380 nan 0.000 0.512 302 I N 4.270 124.774 120.570 -0.110 0.000 2.623 302 I HA -0.181 3.969 4.170 -0.033 0.000 0.261 302 I C 1.859 178.132 176.117 0.260 0.000 1.204 302 I CA 1.233 62.451 61.300 -0.136 0.000 1.444 302 I CB 0.086 37.957 38.000 -0.216 0.000 1.094 302 I HN 0.483 nan 8.210 nan 0.000 0.451 303 R N 0.106 120.706 120.500 0.167 0.000 2.236 303 R HA -0.016 4.304 4.340 -0.033 0.000 0.208 303 R C 0.989 177.475 176.300 0.310 0.000 1.036 303 R CA 0.002 56.176 56.100 0.123 0.000 1.001 303 R CB -0.620 29.669 30.300 -0.018 0.000 0.896 303 R HN 0.374 nan 8.270 nan 0.000 0.464 304 N N 1.459 120.362 118.700 0.340 0.000 2.412 304 N HA -0.074 4.646 4.740 -0.033 0.000 0.258 304 N C 0.867 176.477 175.510 0.166 0.000 1.236 304 N CA 0.387 53.556 53.050 0.199 0.000 0.882 304 N CB 1.127 39.667 38.487 0.088 0.000 1.066 304 N HN 0.111 nan 8.380 nan 0.000 0.465 305 A N 5.056 127.927 122.820 0.086 0.000 2.042 305 A HA -0.256 4.044 4.320 -0.033 0.000 0.222 305 A C 2.037 179.510 177.584 -0.185 0.000 1.167 305 A CA 1.965 54.006 52.037 0.006 0.000 0.649 305 A CB -0.472 18.527 19.000 -0.002 0.000 0.809 305 A HN 0.934 nan 8.150 nan 0.000 0.457 306 R N -1.991 118.320 120.500 -0.315 0.000 2.193 306 R HA -0.060 4.260 4.340 -0.033 0.000 0.229 306 R C 0.873 176.863 176.300 -0.516 0.000 1.110 306 R CA 1.744 57.568 56.100 -0.460 0.000 0.988 306 R CB -0.546 29.378 30.300 -0.627 0.000 0.871 306 R HN 0.419 nan 8.270 nan 0.000 0.458 307 F N 1.576 121.390 119.950 -0.225 0.000 2.727 307 F HA 0.202 4.712 4.527 -0.028 0.000 0.302 307 F C 2.170 177.688 175.800 -0.470 0.000 1.097 307 F CA 0.136 57.977 58.000 -0.266 0.000 1.330 307 F CB 0.294 39.199 39.000 -0.160 0.000 1.084 307 F HN 0.107 nan 8.300 nan 0.000 0.578 308 S N 0.199 115.562 115.700 -0.562 0.000 2.402 308 S HA -0.215 4.235 4.470 -0.033 0.000 0.233 308 S C 1.182 175.716 174.600 -0.110 0.000 1.030 308 S CA 1.619 59.523 58.200 -0.492 0.000 1.003 308 S CB -0.411 62.644 63.200 -0.241 0.000 0.813 308 S HN 0.580 nan 8.310 nan 0.000 0.477 309 E N 0.517 120.677 120.200 -0.067 0.000 2.758 309 E HA 0.198 4.528 4.350 -0.033 0.000 0.215 309 E C -0.957 175.655 176.600 0.020 0.000 0.985 309 E CA -0.284 56.114 56.400 -0.004 0.000 1.102 309 E CB 0.304 29.998 29.700 -0.010 0.000 1.042 309 E HN 0.330 nan 8.360 nan 0.000 0.480 310 D N 1.595 122.021 120.400 0.043 0.000 2.344 310 D HA 0.060 4.680 4.640 -0.033 0.000 0.253 310 D C 0.860 177.209 176.300 0.083 0.000 1.255 310 D CA 0.019 54.068 54.000 0.081 0.000 0.894 310 D CB 0.831 41.739 40.800 0.181 0.000 1.067 310 D HN 0.193 nan 8.370 nan 0.000 0.492 311 L N 3.054 124.314 121.223 0.061 0.000 2.478 311 L HA -0.007 4.313 4.340 -0.033 0.000 0.223 311 L C 1.361 178.264 176.870 0.055 0.000 1.140 311 L CA 0.485 55.360 54.840 0.058 0.000 0.842 311 L CB -0.086 41.996 42.059 0.038 0.000 0.953 311 L HN 0.148 nan 8.230 nan 0.000 0.452 312 K N 0.979 121.412 120.400 0.055 0.000 2.180 312 K HA 0.155 4.455 4.320 -0.033 0.000 0.251 312 K C -2.126 174.497 176.600 0.038 0.000 1.014 312 K CA -1.582 54.733 56.287 0.045 0.000 0.913 312 K CB 0.053 32.583 32.500 0.049 0.000 1.008 312 K HN -0.141 nan 8.250 nan 0.000 0.490 313 P HA -0.002 nan 4.420 nan 0.000 0.277 313 P C 0.612 177.878 177.300 -0.056 0.000 1.271 313 P CA -0.461 62.648 63.100 0.015 0.000 0.795 313 P CB 0.521 32.242 31.700 0.035 0.000 1.101 314 L N -0.407 120.725 121.223 -0.152 0.000 2.021 314 L HA -0.097 4.223 4.340 -0.033 0.000 0.215 314 L C 1.199 177.935 176.870 -0.222 0.000 1.074 314 L CA 2.002 56.647 54.840 -0.326 0.000 0.760 314 L CB -1.335 40.293 42.059 -0.719 0.000 0.889 314 L HN 0.541 nan 8.230 nan 0.000 0.433 315 D N -2.128 118.216 120.400 -0.093 0.000 2.896 315 D HA 0.082 4.702 4.640 -0.033 0.000 0.241 315 D C 0.890 177.265 176.300 0.125 0.000 1.188 315 D CA 0.459 54.501 54.000 0.070 0.000 0.879 315 D CB 1.899 42.824 40.800 0.208 0.000 1.553 315 D HN 0.068 nan 8.370 nan 0.000 0.515 316 S N 2.711 118.490 115.700 0.132 0.000 2.440 316 S HA -0.154 4.296 4.470 -0.033 0.000 0.238 316 S C 1.091 175.759 174.600 0.112 0.000 1.010 316 S CA 1.041 59.307 58.200 0.110 0.000 0.972 316 S CB 0.027 63.288 63.200 0.101 0.000 0.774 316 S HN 0.617 nan 8.310 nan 0.000 0.501 317 E N -0.512 119.799 120.200 0.184 0.000 2.434 317 E HA 0.211 4.541 4.350 -0.033 0.000 0.207 317 E C 0.468 177.068 176.600 -0.001 0.000 0.929 317 E CA -0.270 56.191 56.400 0.100 0.000 1.001 317 E CB 0.563 30.353 29.700 0.150 0.000 1.016 317 E HN 0.498 nan 8.360 nan 0.000 0.502 318 C N 2.515 121.943 119.300 0.213 0.000 2.465 318 C HA -0.074 4.366 4.460 -0.033 0.000 0.402 318 C C 1.549 176.555 174.990 0.027 0.000 1.448 318 C CA -0.011 59.134 59.018 0.211 0.000 1.589 318 C CB -0.291 27.692 27.740 0.406 0.000 2.535 318 C HN 0.456 nan 8.230 nan 0.000 0.600 319 H N 3.667 122.875 119.070 0.230 0.000 2.553 319 H HA 0.071 4.606 4.556 -0.035 0.000 0.265 319 H C 1.581 177.001 175.328 0.153 0.000 0.964 319 H CA 0.778 56.922 56.048 0.159 0.000 1.156 319 H CB -0.663 29.171 29.762 0.121 0.000 1.411 319 H HN 0.919 nan 8.280 nan 0.000 0.558 320 C N 0.863 120.329 119.300 0.277 0.000 2.741 320 C HA 0.345 4.785 4.460 -0.033 0.000 0.403 320 C C 2.338 177.457 174.990 0.216 0.000 1.282 320 C CA 0.047 59.209 59.018 0.241 0.000 2.053 320 C CB 0.436 28.330 27.740 0.256 0.000 2.731 320 C HN 0.482 nan 8.230 nan 0.000 0.680 321 A N 2.413 125.352 122.820 0.200 0.000 1.940 321 A HA -0.041 4.259 4.320 -0.033 0.000 0.219 321 A C 2.154 179.874 177.584 0.227 0.000 1.176 321 A CA 2.274 54.419 52.037 0.180 0.000 0.631 321 A CB -0.986 18.130 19.000 0.193 0.000 0.814 321 A HN 1.105 nan 8.150 nan 0.000 0.446 322 V N -0.955 119.158 119.914 0.332 0.000 2.295 322 V HA -0.328 3.772 4.120 -0.033 0.000 0.246 322 V C 2.529 178.815 176.094 0.320 0.000 1.049 322 V CA 2.090 64.666 62.300 0.459 0.000 1.024 322 V CB -1.173 30.880 31.823 0.383 0.000 0.648 322 V HN 0.693 nan 8.190 nan 0.000 0.447 323 C N -0.224 119.213 119.300 0.229 0.000 2.456 323 C HA -0.019 4.421 4.460 -0.033 0.000 0.279 323 C C 3.200 178.240 174.990 0.083 0.000 1.427 323 C CA 1.003 60.109 59.018 0.146 0.000 1.778 323 C CB -1.354 26.482 27.740 0.160 0.000 1.842 323 C HN 0.741 nan 8.230 nan 0.000 0.531 324 Q N 0.440 120.277 119.800 0.061 0.000 2.212 324 Q HA -0.057 4.263 4.340 -0.033 0.000 0.199 324 Q C 1.852 177.770 176.000 -0.137 0.000 0.950 324 Q CA 1.446 57.242 55.803 -0.011 0.000 0.863 324 Q CB -0.188 28.553 28.738 0.005 0.000 0.944 324 Q HN 0.665 nan 8.270 nan 0.000 0.465 325 K N -1.518 118.727 120.400 -0.259 0.000 2.240 325 K HA 0.186 4.486 4.320 -0.033 0.000 0.202 325 K C 0.203 176.358 176.600 -0.741 0.000 1.053 325 K CA 0.262 56.124 56.287 -0.708 0.000 0.973 325 K CB 0.596 32.180 32.500 -1.526 0.000 0.924 325 K HN 0.569 nan 8.250 nan 0.000 0.477 326 W N 1.135 122.469 121.300 0.057 0.000 2.647 326 W HA 0.421 5.085 4.660 0.008 0.000 0.353 326 W C 0.335 176.901 176.519 0.079 0.000 1.080 326 W CA -1.083 56.308 57.345 0.078 0.000 1.208 326 W CB 1.193 30.776 29.460 0.204 0.000 1.396 326 W HN -0.092 nan 8.180 nan 0.000 0.573 327 S N 0.654 116.548 115.700 0.324 0.000 2.672 327 S HA 0.400 4.850 4.470 -0.033 0.000 0.276 327 S C 0.972 175.690 174.600 0.197 0.000 1.207 327 S CA -0.553 57.768 58.200 0.203 0.000 1.002 327 S CB 1.975 65.272 63.200 0.162 0.000 0.998 327 S HN 0.478 nan 8.310 nan 0.000 0.542 328 R N 0.639 121.198 120.500 0.098 0.000 2.081 328 R HA -0.061 4.259 4.340 -0.033 0.000 0.235 328 R C 2.597 178.971 176.300 0.123 0.000 1.131 328 R CA 1.387 57.502 56.100 0.025 0.000 0.960 328 R CB -1.060 29.212 30.300 -0.047 0.000 0.856 328 R HN 0.822 nan 8.270 nan 0.000 0.436 329 A N 0.690 123.606 122.820 0.161 0.000 1.892 329 A HA -0.255 4.045 4.320 -0.033 0.000 0.218 329 A C 2.017 179.782 177.584 0.301 0.000 1.188 329 A CA 1.506 53.658 52.037 0.192 0.000 0.631 329 A CB -0.808 18.279 19.000 0.145 0.000 0.822 329 A HN 0.450 nan 8.150 nan 0.000 0.447 330 Y N 0.438 120.838 120.300 0.168 0.000 2.145 330 Y HA -0.153 4.374 4.550 -0.038 0.000 0.286 330 Y C 2.036 178.037 175.900 0.168 0.000 1.145 330 Y CA 1.592 59.805 58.100 0.189 0.000 1.148 330 Y CB -0.366 38.218 38.460 0.206 0.000 0.981 330 Y HN 0.271 nan 8.280 nan 0.000 0.507 331 I N -0.536 120.074 120.570 0.066 0.000 2.286 331 I HA -0.335 3.815 4.170 -0.033 0.000 0.248 331 I C 2.419 178.488 176.117 -0.080 0.000 1.115 331 I CA 1.782 63.014 61.300 -0.114 0.000 1.392 331 I CB -0.606 37.366 38.000 -0.048 0.000 1.065 331 I HN 0.312 nan 8.210 nan 0.000 0.418 332 H N 0.445 119.488 119.070 -0.046 0.000 2.319 332 H HA -0.309 4.228 4.556 -0.033 0.000 0.299 332 H C 2.355 177.673 175.328 -0.017 0.000 1.092 332 H CA 2.537 58.581 56.048 -0.006 0.000 1.302 332 H CB -0.228 29.589 29.762 0.091 0.000 1.373 332 H HN 0.431 nan 8.280 nan 0.000 0.497 333 H N -0.018 119.039 119.070 -0.023 0.000 2.267 333 H HA -0.122 4.416 4.556 -0.031 0.000 0.297 333 H C 2.325 177.522 175.328 -0.219 0.000 1.080 333 H CA 2.322 58.307 56.048 -0.106 0.000 1.278 333 H CB -0.656 29.096 29.762 -0.016 0.000 1.365 333 H HN 0.405 nan 8.280 nan 0.000 0.489 334 L N -0.124 120.720 121.223 -0.631 0.000 2.013 334 L HA -0.220 4.100 4.340 -0.033 0.000 0.212 334 L C 2.578 179.183 176.870 -0.442 0.000 1.073 334 L CA 1.277 55.723 54.840 -0.656 0.000 0.753 334 L CB -0.529 41.183 42.059 -0.579 0.000 0.890 334 L HN 0.387 nan 8.230 nan 0.000 0.432 335 I N -0.198 120.170 120.570 -0.336 0.000 2.179 335 I HA -0.249 3.901 4.170 -0.033 0.000 0.242 335 I C 2.654 178.619 176.117 -0.252 0.000 1.088 335 I CA 1.573 62.722 61.300 -0.253 0.000 1.357 335 I CB -1.060 36.819 38.000 -0.202 0.000 1.051 335 I HN 0.302 nan 8.210 nan 0.000 0.409 336 R N 0.597 120.913 120.500 -0.306 0.000 2.189 336 R HA -0.025 4.295 4.340 -0.033 0.000 0.223 336 R C 1.877 178.044 176.300 -0.221 0.000 1.092 336 R CA 1.117 57.060 56.100 -0.261 0.000 0.989 336 R CB -0.165 29.940 30.300 -0.326 0.000 0.876 336 R HN 0.320 nan 8.270 nan 0.000 0.457 337 A N 0.004 122.645 122.820 -0.299 0.000 2.275 337 A HA 0.251 4.551 4.320 -0.033 0.000 0.212 337 A C 1.324 178.786 177.584 -0.202 0.000 1.201 337 A CA 0.520 52.401 52.037 -0.260 0.000 0.843 337 A CB 0.026 18.775 19.000 -0.418 0.000 0.873 337 A HN 0.381 nan 8.150 nan 0.000 0.492 338 G N -0.267 108.418 108.800 -0.192 0.000 2.187 338 G HA2 -0.245 3.695 3.960 -0.033 0.000 0.261 338 G HA3 -0.245 3.695 3.960 -0.033 0.000 0.261 338 G C -0.084 174.727 174.900 -0.147 0.000 1.000 338 G CA 0.417 45.430 45.100 -0.145 0.000 0.718 338 G HN 0.504 nan 8.290 nan 0.000 0.519 339 E N -0.531 119.551 120.200 -0.197 0.000 2.360 339 E HA 0.300 4.630 4.350 -0.033 0.000 0.269 339 E C 1.835 178.341 176.600 -0.157 0.000 1.022 339 E CA -0.482 55.810 56.400 -0.179 0.000 0.887 339 E CB 0.619 30.176 29.700 -0.239 0.000 0.990 339 E HN 0.310 nan 8.360 nan 0.000 0.426 340 I N 2.288 122.787 120.570 -0.118 0.000 2.286 340 I HA -0.290 3.860 4.170 -0.033 0.000 0.248 340 I C 2.225 178.270 176.117 -0.120 0.000 1.115 340 I CA 0.607 61.846 61.300 -0.101 0.000 1.392 340 I CB -0.176 37.781 38.000 -0.072 0.000 1.065 340 I HN 0.411 nan 8.210 nan 0.000 0.418 341 L N 1.326 122.463 121.223 -0.143 0.000 2.079 341 L HA -0.126 4.194 4.340 -0.033 0.000 0.210 341 L C 2.295 179.032 176.870 -0.221 0.000 1.081 341 L CA 2.156 56.889 54.840 -0.179 0.000 0.752 341 L CB -1.243 40.697 42.059 -0.198 0.000 0.896 341 L HN 0.193 nan 8.230 nan 0.000 0.433 342 G N -1.000 107.655 108.800 -0.242 0.000 2.446 342 G HA2 -0.292 3.648 3.960 -0.033 0.000 0.217 342 G HA3 -0.292 3.648 3.960 -0.033 0.000 0.217 342 G C 1.616 176.418 174.900 -0.163 0.000 1.168 342 G CA 0.909 45.863 45.100 -0.243 0.000 0.771 342 G HN 0.645 nan 8.290 nan 0.000 0.551 343 A N 0.407 123.148 122.820 -0.132 0.000 1.933 343 A HA 0.016 4.316 4.320 -0.033 0.000 0.218 343 A C 2.481 180.025 177.584 -0.067 0.000 1.175 343 A CA 1.905 53.889 52.037 -0.089 0.000 0.628 343 A CB -0.337 18.617 19.000 -0.076 0.000 0.814 343 A HN 0.417 nan 8.150 nan 0.000 0.444 344 M N -1.226 118.327 119.600 -0.080 0.000 2.077 344 M HA -0.097 4.363 4.480 -0.033 0.000 0.261 344 M C 1.954 178.233 176.300 -0.035 0.000 1.070 344 M CA 1.185 56.453 55.300 -0.055 0.000 1.125 344 M CB -0.443 32.115 32.600 -0.070 0.000 1.339 344 M HN 0.306 nan 8.290 nan 0.000 0.409 345 L N -0.150 121.025 121.223 -0.079 0.000 2.046 345 L HA -0.156 4.164 4.340 -0.033 0.000 0.208 345 L C 2.486 179.383 176.870 0.044 0.000 1.077 345 L CA 1.750 56.571 54.840 -0.031 0.000 0.747 345 L CB -0.949 41.036 42.059 -0.123 0.000 0.896 345 L HN 0.351 nan 8.230 nan 0.000 0.432 346 M N -1.293 118.307 119.600 -0.000 0.000 2.117 346 M HA -0.154 4.306 4.480 -0.033 0.000 0.262 346 M C 2.192 178.543 176.300 0.086 0.000 1.065 346 M CA 1.662 56.982 55.300 0.033 0.000 1.114 346 M CB -1.375 31.205 32.600 -0.032 0.000 1.361 346 M HN 0.262 nan 8.290 nan 0.000 0.408 347 T N -0.143 114.439 114.554 0.048 0.000 2.737 347 T HA -0.163 4.167 4.350 -0.033 0.000 0.265 347 T C 1.740 176.486 174.700 0.077 0.000 1.038 347 T CA 1.569 63.699 62.100 0.051 0.000 1.144 347 T CB -0.187 68.693 68.868 0.020 0.000 0.866 347 T HN 0.475 nan 8.240 nan 0.000 0.434 348 E N 0.311 120.566 120.200 0.091 0.000 2.058 348 E HA -0.273 4.058 4.350 -0.033 0.000 0.194 348 E C 2.094 178.780 176.600 0.143 0.000 0.997 348 E CA 1.514 57.983 56.400 0.116 0.000 0.801 348 E CB -0.151 29.629 29.700 0.134 0.000 0.746 348 E HN 0.685 nan 8.360 nan 0.000 0.450 349 H N 0.376 119.518 119.070 0.119 0.000 2.321 349 H HA -0.084 4.449 4.556 -0.039 0.000 0.300 349 H C 1.922 177.362 175.328 0.187 0.000 1.087 349 H CA 2.298 58.434 56.048 0.146 0.000 1.319 349 H CB -0.184 29.642 29.762 0.107 0.000 1.379 349 H HN 0.128 nan 8.280 nan 0.000 0.501 350 N N 0.394 119.092 118.700 -0.003 0.000 2.069 350 N HA -0.137 4.583 4.740 -0.033 0.000 0.191 350 N C 1.938 177.487 175.510 0.065 0.000 1.031 350 N CA 1.453 54.550 53.050 0.079 0.000 0.852 350 N CB -0.266 38.354 38.487 0.222 0.000 1.018 350 N HN 0.355 nan 8.380 nan 0.000 0.423 351 I N 1.123 121.715 120.570 0.037 0.000 2.163 351 I HA -0.195 3.955 4.170 -0.033 0.000 0.243 351 I C 2.235 178.408 176.117 0.093 0.000 1.085 351 I CA 0.908 62.241 61.300 0.055 0.000 1.347 351 I CB -1.558 36.490 38.000 0.081 0.000 1.044 351 I HN 0.038 nan 8.210 nan 0.000 0.408 352 A N 0.527 123.390 122.820 0.071 0.000 1.908 352 A HA -0.273 4.027 4.320 -0.033 0.000 0.218 352 A C 2.326 179.940 177.584 0.050 0.000 1.181 352 A CA 1.539 53.623 52.037 0.079 0.000 0.627 352 A CB -1.129 17.931 19.000 0.100 0.000 0.818 352 A HN 0.388 nan 8.150 nan 0.000 0.445 353 F N -0.776 119.061 119.950 -0.188 0.000 2.095 353 F HA -0.221 4.285 4.527 -0.036 0.000 0.298 353 F C 2.129 177.816 175.800 -0.188 0.000 1.104 353 F CA 1.929 59.786 58.000 -0.238 0.000 1.232 353 F CB -0.481 38.288 39.000 -0.385 0.000 0.987 353 F HN 0.298 nan 8.300 nan 0.000 0.475 354 Y N 0.794 120.934 120.300 -0.267 0.000 2.165 354 Y HA -0.275 4.258 4.550 -0.029 0.000 0.286 354 Y C 2.622 178.316 175.900 -0.342 0.000 1.155 354 Y CA 1.864 59.667 58.100 -0.494 0.000 1.164 354 Y CB -0.846 37.120 38.460 -0.824 0.000 0.978 354 Y HN 0.154 nan 8.280 nan 0.000 0.513 355 Q N -0.046 119.755 119.800 0.002 0.000 2.119 355 Q HA -0.193 4.127 4.340 -0.033 0.000 0.201 355 Q C 2.131 178.114 176.000 -0.028 0.000 0.972 355 Q CA 1.392 57.220 55.803 0.041 0.000 0.847 355 Q CB -0.459 28.342 28.738 0.105 0.000 0.903 355 Q HN 0.623 nan 8.270 nan 0.000 0.433 356 Q N 0.051 119.818 119.800 -0.055 0.000 2.167 356 Q HA -0.112 4.208 4.340 -0.033 0.000 0.202 356 Q C 2.061 178.041 176.000 -0.033 0.000 0.970 356 Q CA 0.690 56.499 55.803 0.010 0.000 0.855 356 Q CB -0.095 28.728 28.738 0.141 0.000 0.911 356 Q HN 0.190 nan 8.270 nan 0.000 0.438 357 L N 0.081 121.178 121.223 -0.210 0.000 2.017 357 L HA -0.186 4.134 4.340 -0.033 0.000 0.208 357 L C 1.955 178.692 176.870 -0.222 0.000 1.073 357 L CA 1.702 56.421 54.840 -0.201 0.000 0.745 357 L CB -0.305 41.414 42.059 -0.567 0.000 0.894 357 L HN 0.204 nan 8.230 nan 0.000 0.432 358 M N -1.004 118.477 119.600 -0.199 0.000 2.117 358 M HA -0.177 4.283 4.480 -0.033 0.000 0.262 358 M C 2.344 178.558 176.300 -0.143 0.000 1.065 358 M CA 1.571 56.786 55.300 -0.141 0.000 1.114 358 M CB -1.517 31.066 32.600 -0.028 0.000 1.361 358 M HN 0.380 nan 8.290 nan 0.000 0.408 359 Q N 0.983 120.715 119.800 -0.115 0.000 2.050 359 Q HA -0.111 4.209 4.340 -0.033 0.000 0.202 359 Q C 1.929 177.808 176.000 -0.202 0.000 0.980 359 Q CA 1.838 57.572 55.803 -0.116 0.000 0.840 359 Q CB -0.119 28.578 28.738 -0.067 0.000 0.898 359 Q HN 0.466 nan 8.270 nan 0.000 0.424 360 K N -0.352 119.882 120.400 -0.277 0.000 2.097 360 K HA -0.115 4.185 4.320 -0.033 0.000 0.206 360 K C 1.908 178.111 176.600 -0.662 0.000 1.049 360 K CA 1.209 57.195 56.287 -0.502 0.000 0.933 360 K CB -0.150 31.953 32.500 -0.662 0.000 0.717 360 K HN 0.238 nan 8.250 nan 0.000 0.442 361 I N 1.285 121.533 120.570 -0.537 0.000 2.142 361 I HA -0.257 3.893 4.170 -0.033 0.000 0.240 361 I C 2.217 178.108 176.117 -0.378 0.000 1.078 361 I CA 1.545 62.576 61.300 -0.448 0.000 1.343 361 I CB -1.013 36.795 38.000 -0.320 0.000 1.046 361 I HN 0.195 nan 8.210 nan 0.000 0.405 362 R N 0.588 120.927 120.500 -0.268 0.000 2.091 362 R HA -0.180 4.140 4.340 -0.033 0.000 0.238 362 R C 1.925 178.120 176.300 -0.174 0.000 1.136 362 R CA 1.563 57.545 56.100 -0.196 0.000 0.959 362 R CB -0.330 29.895 30.300 -0.125 0.000 0.856 362 R HN 0.419 nan 8.270 nan 0.000 0.437 363 D N 0.273 120.565 120.400 -0.181 0.000 2.097 363 D HA -0.121 4.499 4.640 -0.033 0.000 0.197 363 D C 2.099 178.327 176.300 -0.121 0.000 0.984 363 D CA 1.876 55.791 54.000 -0.141 0.000 0.826 363 D CB -0.268 40.446 40.800 -0.143 0.000 0.973 363 D HN 0.216 nan 8.370 nan 0.000 0.460 364 S N 0.411 116.018 115.700 -0.156 0.000 2.382 364 S HA -0.107 4.343 4.470 -0.033 0.000 0.228 364 S C 2.268 176.880 174.600 0.021 0.000 1.027 364 S CA 0.576 58.751 58.200 -0.040 0.000 0.991 364 S CB -0.599 62.609 63.200 0.015 0.000 0.823 364 S HN 0.250 nan 8.310 nan 0.000 0.469 365 I N 1.690 122.218 120.570 -0.070 0.000 2.286 365 I HA -0.102 4.048 4.170 -0.033 0.000 0.245 365 I C 2.608 178.699 176.117 -0.044 0.000 1.104 365 I CA 1.108 62.366 61.300 -0.069 0.000 1.397 365 I CB -0.510 37.355 38.000 -0.225 0.000 1.072 365 I HN 0.291 nan 8.210 nan 0.000 0.417 366 S N 0.254 115.915 115.700 -0.066 0.000 2.419 366 S HA -0.162 4.288 4.470 -0.033 0.000 0.233 366 S C 1.583 176.165 174.600 -0.029 0.000 1.016 366 S CA 1.201 59.370 58.200 -0.051 0.000 0.974 366 S CB -0.251 62.913 63.200 -0.061 0.000 0.786 366 S HN 0.483 nan 8.310 nan 0.000 0.492 367 E N -0.105 120.084 120.200 -0.018 0.000 2.474 367 E HA 0.251 4.581 4.350 -0.033 0.000 0.195 367 E C 1.021 177.632 176.600 0.020 0.000 1.039 367 E CA 0.137 56.535 56.400 -0.003 0.000 0.881 367 E CB 0.286 29.982 29.700 -0.007 0.000 0.970 367 E HN 0.456 nan 8.360 nan 0.000 0.486 368 G N 3.040 111.861 108.800 0.035 0.000 2.198 368 G HA2 -0.347 3.593 3.960 -0.033 0.000 0.260 368 G HA3 -0.347 3.593 3.960 -0.033 0.000 0.260 368 G C 0.583 175.531 174.900 0.080 0.000 1.025 368 G CA 0.759 45.894 45.100 0.058 0.000 0.769 368 G HN 0.421 nan 8.290 nan 0.000 0.507 369 R N -1.407 119.157 120.500 0.106 0.000 2.659 369 R HA 0.462 4.782 4.340 -0.033 0.000 0.418 369 R C 1.300 177.719 176.300 0.198 0.000 1.076 369 R CA -0.223 55.946 56.100 0.116 0.000 1.093 369 R CB -0.131 30.220 30.300 0.085 0.000 1.400 369 R HN 0.218 nan 8.270 nan 0.000 0.583 370 F N 2.715 122.702 119.950 0.062 0.000 2.113 370 F HA -0.151 4.356 4.527 -0.034 0.000 0.297 370 F C 2.381 178.269 175.800 0.147 0.000 1.103 370 F CA 1.837 59.902 58.000 0.108 0.000 1.248 370 F CB -0.231 38.804 39.000 0.058 0.000 0.999 370 F HN 0.201 nan 8.300 nan 0.000 0.475 371 S N -0.228 115.398 115.700 -0.123 0.000 2.370 371 S HA -0.324 4.126 4.470 -0.033 0.000 0.226 371 S C 2.062 176.563 174.600 -0.165 0.000 1.033 371 S CA 1.516 59.574 58.200 -0.236 0.000 1.011 371 S CB -0.870 62.284 63.200 -0.077 0.000 0.852 371 S HN 0.565 nan 8.310 nan 0.000 0.457 372 Q N 0.534 120.308 119.800 -0.044 0.000 2.079 372 Q HA -0.004 4.316 4.340 -0.033 0.000 0.200 372 Q C 1.779 177.773 176.000 -0.011 0.000 0.974 372 Q CA 1.749 57.544 55.803 -0.014 0.000 0.840 372 Q CB -0.882 27.875 28.738 0.032 0.000 0.898 372 Q HN 0.653 nan 8.270 nan 0.000 0.430 373 F N 0.473 120.377 119.950 -0.076 0.000 2.095 373 F HA -0.145 4.362 4.527 -0.034 0.000 0.298 373 F C 1.913 177.685 175.800 -0.047 0.000 1.104 373 F CA 1.780 59.758 58.000 -0.036 0.000 1.232 373 F CB -0.863 38.158 39.000 0.036 0.000 0.987 373 F HN 0.133 nan 8.300 nan 0.000 0.475 374 A N 0.305 122.904 122.820 -0.369 0.000 1.892 374 A HA -0.271 4.029 4.320 -0.033 0.000 0.218 374 A C 2.199 179.663 177.584 -0.200 0.000 1.188 374 A CA 2.048 53.857 52.037 -0.380 0.000 0.631 374 A CB -1.000 17.713 19.000 -0.479 0.000 0.822 374 A HN 0.642 nan 8.150 nan 0.000 0.447 375 Q N -0.561 119.141 119.800 -0.165 0.000 1.993 375 Q HA -0.199 4.121 4.340 -0.033 0.000 0.202 375 Q C 1.701 177.650 176.000 -0.085 0.000 0.984 375 Q CA 1.586 57.340 55.803 -0.083 0.000 0.837 375 Q CB -0.376 28.325 28.738 -0.062 0.000 0.902 375 Q HN 0.637 nan 8.270 nan 0.000 0.423 376 D N 0.290 120.617 120.400 -0.122 0.000 2.149 376 D HA -0.167 4.453 4.640 -0.033 0.000 0.198 376 D C 1.645 177.863 176.300 -0.136 0.000 0.990 376 D CA 0.850 54.786 54.000 -0.108 0.000 0.839 376 D CB -0.374 40.371 40.800 -0.092 0.000 0.948 376 D HN 0.142 nan 8.370 nan 0.000 0.460 377 F N 2.276 121.968 119.950 -0.431 0.000 2.046 377 F HA -0.176 4.330 4.527 -0.035 0.000 0.297 377 F C 2.363 178.091 175.800 -0.120 0.000 1.123 377 F CA 1.559 59.331 58.000 -0.380 0.000 1.199 377 F CB -0.172 38.400 39.000 -0.713 0.000 0.972 377 F HN -0.217 nan 8.300 nan 0.000 0.474 378 R N 0.467 120.811 120.500 -0.260 0.000 2.073 378 R HA -0.137 4.183 4.340 -0.033 0.000 0.234 378 R C 2.509 178.806 176.300 -0.005 0.000 1.134 378 R CA 1.346 57.381 56.100 -0.108 0.000 0.952 378 R CB -1.188 29.253 30.300 0.235 0.000 0.850 378 R HN 0.436 nan 8.270 nan 0.000 0.433 379 A N 1.380 124.198 122.820 -0.004 0.000 1.903 379 A HA -0.239 4.061 4.320 -0.033 0.000 0.219 379 A C 2.205 179.784 177.584 -0.010 0.000 1.191 379 A CA 1.600 53.647 52.037 0.017 0.000 0.638 379 A CB -0.518 18.480 19.000 -0.003 0.000 0.823 379 A HN 0.197 nan 8.150 nan 0.000 0.451 380 R N -2.631 117.832 120.500 -0.062 0.000 2.080 380 R HA -0.067 4.253 4.340 -0.033 0.000 0.222 380 R C 2.087 178.327 176.300 -0.099 0.000 1.107 380 R CA 1.342 57.417 56.100 -0.042 0.000 0.980 380 R CB -0.444 29.862 30.300 0.011 0.000 0.879 380 R HN 0.633 nan 8.270 nan 0.000 0.439 381 Y N 0.185 120.209 120.300 -0.460 0.000 2.207 381 Y HA -0.163 4.366 4.550 -0.035 0.000 0.287 381 Y C 0.219 175.737 175.900 -0.637 0.000 1.156 381 Y CA 1.331 59.010 58.100 -0.701 0.000 1.182 381 Y CB -0.019 37.576 38.460 -1.442 0.000 0.979 381 Y HN -0.138 nan 8.280 nan 0.000 0.521 382 F N 0.000 119.898 119.950 -0.087 0.000 2.286 382 F HA 0.000 4.507 4.527 -0.033 0.000 0.279 382 F CA 0.000 57.947 58.000 -0.089 0.000 1.383 382 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574