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 1s39_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LXXXTKQSEE GVTFKSHXXX SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.309 176.300 0.016 0.000 0.893 11 R CA 0.000 56.100 56.100 0.001 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 12 P HA 0.294 nan 4.420 nan 0.000 0.276 12 P C 0.493 177.839 177.300 0.077 0.000 1.261 12 P CA -0.635 62.494 63.100 0.047 0.000 0.800 12 P CB 1.493 33.220 31.700 0.045 0.000 1.066 13 R N 0.093 120.664 120.500 0.117 0.000 2.083 13 R HA -0.062 4.323 4.340 0.076 0.000 0.237 13 R C -0.255 176.210 176.300 0.275 0.000 1.137 13 R CA 1.200 57.404 56.100 0.172 0.000 0.951 13 R CB -0.126 30.285 30.300 0.184 0.000 0.851 13 R HN 0.532 nan 8.270 nan 0.000 0.434 14 F N -0.533 119.471 119.950 0.089 0.000 2.639 14 F HA 0.311 4.883 4.527 0.075 0.000 0.326 14 F C -1.652 174.211 175.800 0.104 0.000 1.150 14 F CA -0.559 57.504 58.000 0.105 0.000 1.057 14 F CB 2.082 41.156 39.000 0.124 0.000 1.300 14 F HN -0.131 nan 8.300 nan 0.000 0.486 15 S N 6.597 122.085 115.700 -0.354 0.000 2.706 15 S HA 0.490 5.006 4.470 0.076 0.000 0.270 15 S C -2.006 172.454 174.600 -0.233 0.000 1.163 15 S CA -0.364 57.747 58.200 -0.149 0.000 1.042 15 S CB 0.438 63.608 63.200 -0.050 0.000 1.079 15 S HN 0.559 nan 8.310 nan 0.000 0.474 16 F N 4.545 124.325 119.950 -0.284 0.000 2.404 16 F HA 0.735 5.307 4.527 0.075 0.000 0.354 16 F C -0.307 175.438 175.800 -0.093 0.000 1.122 16 F CA -0.563 57.313 58.000 -0.206 0.000 1.080 16 F CB 1.413 40.370 39.000 -0.071 0.000 1.131 16 F HN 0.426 nan 8.300 nan 0.000 0.471 17 S N 7.126 122.537 115.700 -0.482 0.000 2.519 17 S HA 0.595 5.111 4.470 0.076 0.000 0.309 17 S C -0.464 173.740 174.600 -0.659 0.000 1.100 17 S CA -0.614 57.297 58.200 -0.483 0.000 1.059 17 S CB 1.238 64.298 63.200 -0.234 0.000 1.008 17 S HN 0.515 nan 8.310 nan 0.000 0.478 18 I N 2.646 122.855 120.570 -0.600 0.000 2.315 18 I HA 0.336 4.551 4.170 0.076 0.000 0.291 18 I C 1.019 176.992 176.117 -0.240 0.000 1.006 18 I CA -0.410 60.622 61.300 -0.446 0.000 1.265 18 I CB 1.426 39.202 38.000 -0.372 0.000 1.387 18 I HN 0.839 nan 8.210 nan 0.000 0.475 19 A N 5.304 128.017 122.820 -0.177 0.000 2.115 19 A HA 0.692 5.058 4.320 0.076 0.000 0.211 19 A C 0.856 178.385 177.584 -0.090 0.000 1.169 19 A CA 0.611 52.577 52.037 -0.118 0.000 0.787 19 A CB 0.247 19.189 19.000 -0.098 0.000 0.858 19 A HN 0.751 nan 8.150 nan 0.000 0.474 20 A N -0.852 121.914 122.820 -0.090 0.000 2.605 20 A HA 0.749 5.114 4.320 0.076 0.000 0.294 20 A C -0.781 176.767 177.584 -0.061 0.000 1.062 20 A CA -0.769 51.228 52.037 -0.066 0.000 0.682 20 A CB 1.037 20.002 19.000 -0.058 0.000 1.278 20 A HN 0.285 nan 8.150 nan 0.000 0.410 21 R N 0.042 120.520 120.500 -0.038 0.000 2.799 21 R HA 0.792 5.177 4.340 0.076 0.000 0.270 21 R C -1.328 174.976 176.300 0.006 0.000 1.010 21 R CA -0.760 55.327 56.100 -0.022 0.000 0.916 21 R CB 2.431 32.724 30.300 -0.011 0.000 1.228 21 R HN 0.754 nan 8.270 nan 0.000 0.469 22 E N 0.625 120.843 120.200 0.031 0.000 2.454 22 E HA 0.279 4.675 4.350 0.076 0.000 0.315 22 E C -0.229 176.432 176.600 0.101 0.000 0.907 22 E CA 0.319 56.764 56.400 0.076 0.000 0.797 22 E CB 1.063 30.840 29.700 0.128 0.000 1.396 22 E HN 0.816 nan 8.360 nan 0.000 0.389 23 G N 4.452 113.299 108.800 0.078 0.000 2.556 23 G HA2 -0.383 3.622 3.960 0.076 0.000 0.283 23 G HA3 -0.383 3.622 3.960 0.076 0.000 0.283 23 G C 0.602 175.544 174.900 0.069 0.000 1.177 23 G CA 0.472 45.619 45.100 0.078 0.000 0.978 23 G HN 0.544 nan 8.290 nan 0.000 0.554 24 K N 1.301 121.748 120.400 0.079 0.000 2.361 24 K HA 0.496 4.862 4.320 0.076 0.000 0.196 24 K C 1.474 178.115 176.600 0.069 0.000 1.039 24 K CA 0.575 56.905 56.287 0.071 0.000 1.001 24 K CB 0.184 32.722 32.500 0.064 0.000 0.795 24 K HN 0.804 nan 8.250 nan 0.000 0.495 25 A N 2.015 124.872 122.820 0.062 0.000 2.462 25 A HA 0.302 4.667 4.320 0.076 0.000 0.243 25 A C -0.341 177.212 177.584 -0.052 0.000 1.076 25 A CA 0.017 52.037 52.037 -0.028 0.000 0.773 25 A CB 0.240 19.145 19.000 -0.158 0.000 1.010 25 A HN 0.175 nan 8.150 nan 0.000 0.493 26 R N 0.037 120.494 120.500 -0.071 0.000 2.698 26 R HA 0.736 5.122 4.340 0.076 0.000 0.275 26 R C -0.699 175.559 176.300 -0.070 0.000 1.001 26 R CA -0.431 55.638 56.100 -0.053 0.000 0.896 26 R CB 1.991 32.293 30.300 0.003 0.000 1.218 26 R HN 0.651 nan 8.270 nan 0.000 0.462 27 T N -0.061 114.447 114.554 -0.076 0.000 2.893 27 T HA 0.834 5.230 4.350 0.076 0.000 0.293 27 T C -0.557 174.104 174.700 -0.064 0.000 1.027 27 T CA 0.054 62.115 62.100 -0.065 0.000 0.988 27 T CB 1.418 70.226 68.868 -0.101 0.000 1.043 27 T HN 0.775 nan 8.240 nan 0.000 0.461 28 G N 1.852 110.637 108.800 -0.024 0.000 2.450 28 G HA2 0.619 4.624 3.960 0.076 0.000 0.273 28 G HA3 0.619 4.624 3.960 0.076 0.000 0.273 28 G C -0.781 174.124 174.900 0.008 0.000 1.221 28 G CA 0.094 45.151 45.100 -0.071 0.000 0.900 28 G HN 1.171 nan 8.290 nan 0.000 0.483 29 T N -1.967 112.585 114.554 -0.003 0.000 2.900 29 T HA 0.727 5.122 4.350 0.076 0.000 0.303 29 T C -1.128 173.644 174.700 0.119 0.000 1.142 29 T CA -0.600 61.531 62.100 0.051 0.000 1.007 29 T CB 1.904 70.763 68.868 -0.015 0.000 1.156 29 T HN 0.643 nan 8.240 nan 0.000 0.490 30 I N 1.739 122.347 120.570 0.063 0.000 2.382 30 I HA 0.352 4.567 4.170 0.076 0.000 0.286 30 I C 0.006 176.041 176.117 -0.137 0.000 1.002 30 I CA -0.683 60.569 61.300 -0.080 0.000 1.135 30 I CB 1.692 39.607 38.000 -0.141 0.000 1.288 30 I HN 0.675 nan 8.210 nan 0.000 0.448 31 E N 7.557 127.647 120.200 -0.184 0.000 2.174 31 E HA 0.584 4.980 4.350 0.076 0.000 0.282 31 E C -0.752 175.784 176.600 -0.107 0.000 0.992 31 E CA -0.377 55.957 56.400 -0.110 0.000 0.803 31 E CB 1.824 31.479 29.700 -0.076 0.000 1.090 31 E HN 0.472 nan 8.360 nan 0.000 0.396 32 M N 1.557 121.139 119.600 -0.031 0.000 2.691 32 M HA 0.297 4.823 4.480 0.076 0.000 0.293 32 M C 0.821 177.138 176.300 0.028 0.000 1.259 32 M CA -0.838 54.483 55.300 0.035 0.000 0.827 32 M CB 1.756 34.405 32.600 0.082 0.000 1.753 32 M HN 0.254 nan 8.290 nan 0.000 0.465 33 K N 0.373 120.800 120.400 0.043 0.000 2.063 33 K HA -0.096 4.270 4.320 0.076 0.000 0.208 33 K C 1.485 178.077 176.600 -0.013 0.000 1.048 33 K CA 1.584 57.880 56.287 0.014 0.000 0.928 33 K CB -0.027 32.483 32.500 0.017 0.000 0.713 33 K HN 0.461 nan 8.250 nan 0.000 0.442 34 R N 0.109 120.600 120.500 -0.015 0.000 2.313 34 R HA 0.069 4.454 4.340 0.076 0.000 0.199 34 R C 0.553 176.831 176.300 -0.036 0.000 0.958 34 R CA 0.302 56.375 56.100 -0.045 0.000 1.047 34 R CB 0.544 30.808 30.300 -0.061 0.000 0.955 34 R HN 0.244 nan 8.270 nan 0.000 0.481 35 G N -0.686 108.105 108.800 -0.016 0.000 2.356 35 G HA2 0.058 4.064 3.960 0.076 0.000 0.300 35 G HA3 0.058 4.064 3.960 0.076 0.000 0.300 35 G C -1.564 173.331 174.900 -0.008 0.000 1.331 35 G CA -1.037 44.051 45.100 -0.020 0.000 0.905 35 G HN -0.093 nan 8.290 nan 0.000 0.587 36 V N 0.469 120.376 119.914 -0.011 0.000 2.481 36 V HA 0.629 4.795 4.120 0.076 0.000 0.286 36 V C 0.271 176.371 176.094 0.010 0.000 1.042 36 V CA -0.491 61.803 62.300 -0.010 0.000 0.928 36 V CB 1.427 33.241 31.823 -0.015 0.000 0.986 36 V HN 0.593 nan 8.190 nan 0.000 0.462 37 I N 4.826 125.402 120.570 0.010 0.000 2.382 37 I HA 0.463 4.679 4.170 0.076 0.000 0.286 37 I C 0.226 176.364 176.117 0.036 0.000 1.002 37 I CA -0.487 60.830 61.300 0.028 0.000 1.135 37 I CB 1.319 39.331 38.000 0.019 0.000 1.288 37 I HN 0.497 nan 8.210 nan 0.000 0.448 38 R N 4.033 124.558 120.500 0.041 0.000 2.298 38 R HA 0.386 4.772 4.340 0.076 0.000 0.310 38 R C -0.021 176.313 176.300 0.056 0.000 1.068 38 R CA -0.268 55.856 56.100 0.040 0.000 0.957 38 R CB 0.984 31.301 30.300 0.028 0.000 1.003 38 R HN 0.645 nan 8.270 nan 0.000 0.454 39 T N 0.593 115.189 114.554 0.070 0.000 2.885 39 T HA 0.466 4.862 4.350 0.076 0.000 0.285 39 T C -2.609 172.120 174.700 0.047 0.000 1.019 39 T CA -2.877 59.275 62.100 0.085 0.000 1.010 39 T CB 2.148 71.100 68.868 0.141 0.000 1.022 39 T HN 0.182 nan 8.240 nan 0.000 0.466 40 P HA 0.406 nan 4.420 nan 0.000 0.268 40 P C -1.025 176.366 177.300 0.152 0.000 1.204 40 P CA -0.128 63.045 63.100 0.122 0.000 0.768 40 P CB 0.373 32.167 31.700 0.157 0.000 0.842 41 A N 3.413 126.349 122.820 0.193 0.000 2.350 41 A HA 0.691 5.057 4.320 0.076 0.000 0.324 41 A C -1.433 176.337 177.584 0.309 0.000 1.118 41 A CA -0.481 51.666 52.037 0.183 0.000 0.783 41 A CB 0.601 19.645 19.000 0.074 0.000 1.236 41 A HN 0.468 nan 8.150 nan 0.000 0.457 42 F N 2.303 122.339 119.950 0.143 0.000 2.444 42 F HA 0.689 5.259 4.527 0.071 0.000 0.342 42 F C -0.400 175.441 175.800 0.068 0.000 1.121 42 F CA -0.993 57.104 58.000 0.162 0.000 0.997 42 F CB 1.499 40.595 39.000 0.160 0.000 1.130 42 F HN 0.486 nan 8.300 nan 0.000 0.454 43 M N 8.447 127.544 119.600 -0.837 0.000 2.088 43 M HA 0.360 4.886 4.480 0.076 0.000 0.346 43 M C -2.483 173.272 176.300 -0.909 0.000 1.111 43 M CA -1.814 53.087 55.300 -0.665 0.000 1.017 43 M CB 1.285 33.609 32.600 -0.461 0.000 1.568 43 M HN 0.340 nan 8.290 nan 0.000 0.445 44 P HA 0.079 nan 4.420 nan 0.000 0.268 44 P C -0.755 176.342 177.300 -0.337 0.000 1.205 44 P CA -0.256 62.636 63.100 -0.347 0.000 0.771 44 P CB 0.547 32.136 31.700 -0.185 0.000 0.858 45 V N 3.438 123.209 119.914 -0.238 0.000 2.432 45 V HA 0.484 4.649 4.120 0.076 0.000 0.275 45 V C 1.120 177.108 176.094 -0.177 0.000 1.043 45 V CA 0.007 62.190 62.300 -0.195 0.000 0.925 45 V CB 0.964 32.713 31.823 -0.124 0.000 0.985 45 V HN 0.736 nan 8.190 nan 0.000 0.466 46 G N 2.717 111.401 108.800 -0.193 0.000 3.205 46 G HA2 0.373 4.379 3.960 0.076 0.000 0.343 46 G HA3 0.373 4.379 3.960 0.076 0.000 0.343 46 G C 0.636 175.447 174.900 -0.148 0.000 1.305 46 G CA -0.089 44.906 45.100 -0.176 0.000 1.120 46 G HN 0.670 nan 8.290 nan 0.000 0.472 47 T N 2.171 116.629 114.554 -0.159 0.000 2.452 47 T HA -0.166 4.229 4.350 0.076 0.000 0.251 47 T C 1.959 176.549 174.700 -0.183 0.000 1.232 47 T CA 1.826 63.782 62.100 -0.240 0.000 1.226 47 T CB -0.064 68.626 68.868 -0.297 0.000 0.864 47 T HN 0.635 nan 8.240 nan 0.000 0.399 48 A N 0.357 123.107 122.820 -0.116 0.000 3.215 48 A HA 0.691 5.056 4.320 0.076 0.000 0.269 48 A C 1.088 178.684 177.584 0.020 0.000 1.517 48 A CA 0.373 52.403 52.037 -0.012 0.000 1.221 48 A CB -1.258 17.756 19.000 0.024 0.000 1.160 48 A HN 1.263 nan 8.150 nan 0.000 0.620 49 A N -0.463 122.366 122.820 0.015 0.000 2.905 49 A HA -0.097 4.269 4.320 0.076 0.000 0.260 49 A C 0.664 178.226 177.584 -0.037 0.000 1.398 49 A CA 1.475 53.536 52.037 0.040 0.000 0.840 49 A CB -2.209 16.919 19.000 0.212 0.000 1.059 49 A HN 2.144 nan 8.150 nan 0.000 0.647 50 T N -1.678 112.833 114.554 -0.072 0.000 2.942 50 T HA 0.497 4.893 4.350 0.076 0.000 0.327 50 T C -0.811 173.823 174.700 -0.109 0.000 1.360 50 T CA 0.303 62.350 62.100 -0.089 0.000 1.055 50 T CB 1.555 70.381 68.868 -0.071 0.000 1.261 50 T HN 1.112 nan 8.240 nan 0.000 0.485 51 V N 6.109 125.952 119.914 -0.118 0.000 2.339 51 V HA 0.327 4.492 4.120 0.076 0.000 0.261 51 V C 0.661 176.709 176.094 -0.077 0.000 1.058 51 V CA -0.655 61.573 62.300 -0.120 0.000 0.897 51 V CB 0.315 32.052 31.823 -0.144 0.000 1.052 51 V HN 0.846 nan 8.190 nan 0.000 0.480 52 K N 4.419 124.777 120.400 -0.070 0.000 2.472 52 K HA -0.046 4.319 4.320 0.076 0.000 0.269 52 K C 1.215 177.790 176.600 -0.041 0.000 1.056 52 K CA 0.880 57.136 56.287 -0.052 0.000 1.158 52 K CB -0.076 32.395 32.500 -0.048 0.000 0.821 52 K HN 1.126 nan 8.250 nan 0.000 0.486 53 A N 2.157 124.953 122.820 -0.039 0.000 3.021 53 A HA -0.209 4.157 4.320 0.076 0.000 0.257 53 A C -0.163 177.406 177.584 -0.025 0.000 1.277 53 A CA 0.975 52.991 52.037 -0.036 0.000 1.012 53 A CB -1.952 17.024 19.000 -0.040 0.000 1.147 53 A HN 0.553 nan 8.150 nan 0.000 0.861 54 L N -0.994 120.217 121.223 -0.020 0.000 2.431 54 L HA 0.466 4.852 4.340 0.076 0.000 0.266 54 L C 0.285 177.159 176.870 0.007 0.000 0.978 54 L CA -0.864 53.976 54.840 -0.001 0.000 0.822 54 L CB 1.964 44.028 42.059 0.008 0.000 1.310 54 L HN 0.233 nan 8.230 nan 0.000 0.409 55 K N 2.396 122.813 120.400 0.027 0.000 2.202 55 K HA 0.193 4.558 4.320 0.076 0.000 0.264 55 K C -1.662 174.990 176.600 0.087 0.000 1.010 55 K CA -1.460 54.852 56.287 0.042 0.000 0.940 55 K CB 1.081 33.608 32.500 0.045 0.000 0.983 55 K HN 0.225 nan 8.250 nan 0.000 0.475 56 P HA -0.263 nan 4.420 nan 0.000 0.216 56 P C 0.737 178.205 177.300 0.281 0.000 1.153 56 P CA 1.440 64.709 63.100 0.282 0.000 0.858 56 P CB 0.112 32.008 31.700 0.327 0.000 0.789 57 E N -1.114 119.179 120.200 0.154 0.000 2.085 57 E HA -0.162 4.233 4.350 0.076 0.000 0.194 57 E C 1.474 178.146 176.600 0.121 0.000 0.994 57 E CA 1.613 58.077 56.400 0.107 0.000 0.801 57 E CB -1.620 28.119 29.700 0.065 0.000 0.743 57 E HN 0.159 nan 8.360 nan 0.000 0.453 58 T N 1.261 115.883 114.554 0.115 0.000 2.777 58 T HA -0.092 4.303 4.350 0.076 0.000 0.266 58 T C 2.131 176.908 174.700 0.128 0.000 1.040 58 T CA 1.310 63.473 62.100 0.104 0.000 1.141 58 T CB -0.245 68.672 68.868 0.082 0.000 0.868 58 T HN 0.031 nan 8.240 nan 0.000 0.444 59 V N 1.813 121.823 119.914 0.159 0.000 2.287 59 V HA -0.185 3.981 4.120 0.076 0.000 0.248 59 V C 2.677 178.931 176.094 0.266 0.000 1.053 59 V CA 1.791 64.195 62.300 0.173 0.000 1.027 59 V CB -0.570 31.327 31.823 0.124 0.000 0.646 59 V HN 0.267 nan 8.190 nan 0.000 0.447 60 R N 1.271 121.988 120.500 0.360 0.000 2.081 60 R HA -0.067 4.318 4.340 0.076 0.000 0.235 60 R C 2.147 178.540 176.300 0.155 0.000 1.131 60 R CA 1.965 58.227 56.100 0.270 0.000 0.960 60 R CB -1.159 29.201 30.300 0.100 0.000 0.856 60 R HN 0.417 nan 8.270 nan 0.000 0.436 61 A N -0.324 122.570 122.820 0.123 0.000 2.032 61 A HA -0.184 4.182 4.320 0.076 0.000 0.221 61 A C 2.113 179.752 177.584 0.093 0.000 1.165 61 A CA 2.179 54.272 52.037 0.093 0.000 0.645 61 A CB -1.242 17.806 19.000 0.080 0.000 0.807 61 A HN 0.669 nan 8.150 nan 0.000 0.453 62 T N -4.606 110.012 114.554 0.106 0.000 3.035 62 T HA 0.345 4.740 4.350 0.076 0.000 0.268 62 T C 1.406 176.179 174.700 0.122 0.000 1.109 62 T CA 1.331 63.487 62.100 0.094 0.000 1.119 62 T CB 0.008 68.937 68.868 0.101 0.000 0.900 62 T HN 1.677 nan 8.240 nan 0.000 0.503 63 G N 0.644 109.527 108.800 0.139 0.000 2.192 63 G HA2 0.109 4.115 3.960 0.076 0.000 0.193 63 G HA3 0.109 4.115 3.960 0.076 0.000 0.193 63 G C 0.229 175.225 174.900 0.159 0.000 0.999 63 G CA -0.198 44.985 45.100 0.139 0.000 0.659 63 G HN 1.057 nan 8.290 nan 0.000 0.503 64 A N 0.425 123.367 122.820 0.202 0.000 2.477 64 A HA 0.547 4.913 4.320 0.076 0.000 0.246 64 A C 0.981 178.744 177.584 0.300 0.000 1.078 64 A CA 0.872 53.047 52.037 0.229 0.000 0.770 64 A CB 0.315 19.435 19.000 0.201 0.000 1.011 64 A HN 0.168 nan 8.150 nan 0.000 0.494 65 D N 0.612 121.151 120.400 0.232 0.000 2.392 65 D HA 0.206 4.891 4.640 0.076 0.000 0.206 65 D C 0.186 176.688 176.300 0.337 0.000 1.046 65 D CA 0.796 54.928 54.000 0.219 0.000 0.865 65 D CB 0.491 41.360 40.800 0.115 0.000 0.969 65 D HN 0.571 nan 8.370 nan 0.000 0.509 66 I N 0.529 121.281 120.570 0.302 0.000 2.842 66 I HA 0.300 4.516 4.170 0.076 0.000 0.297 66 I C -1.767 174.295 176.117 -0.092 0.000 1.380 66 I CA -0.993 60.440 61.300 0.221 0.000 1.018 66 I CB 2.305 40.341 38.000 0.060 0.000 1.311 66 I HN -0.231 nan 8.210 nan 0.000 0.439 67 I N 4.139 124.519 120.570 -0.318 0.000 2.846 67 I HA 0.581 4.796 4.170 0.076 0.000 0.307 67 I C -1.766 174.127 176.117 -0.373 0.000 1.053 67 I CA -0.954 60.036 61.300 -0.517 0.000 1.050 67 I CB 2.088 39.533 38.000 -0.926 0.000 1.239 67 I HN 0.618 nan 8.210 nan 0.000 0.439 68 L N 2.998 124.018 121.223 -0.338 0.000 2.295 68 L HA 0.805 5.190 4.340 0.076 0.000 0.285 68 L C -0.012 176.734 176.870 -0.206 0.000 1.035 68 L CA -0.210 54.484 54.840 -0.244 0.000 0.806 68 L CB 1.303 43.236 42.059 -0.210 0.000 1.214 68 L HN 0.919 nan 8.230 nan 0.000 0.426 69 G N 3.155 111.863 108.800 -0.152 0.000 2.372 69 G HA2 0.301 4.307 3.960 0.076 0.000 0.323 69 G HA3 0.301 4.307 3.960 0.076 0.000 0.323 69 G C -0.961 173.914 174.900 -0.041 0.000 1.152 69 G CA -0.627 44.407 45.100 -0.110 0.000 0.906 69 G HN 0.794 nan 8.290 nan 0.000 0.460 70 N N 1.974 120.665 118.700 -0.015 0.000 2.406 70 N HA 0.145 4.930 4.740 0.076 0.000 0.251 70 N C 1.233 176.829 175.510 0.143 0.000 1.069 70 N CA -0.383 52.715 53.050 0.079 0.000 0.947 70 N CB 1.271 39.797 38.487 0.065 0.000 1.111 70 N HN 0.419 nan 8.380 nan 0.000 0.497 71 T N 1.412 116.057 114.554 0.151 0.000 2.737 71 T HA -0.214 4.182 4.350 0.076 0.000 0.265 71 T C 1.568 176.382 174.700 0.189 0.000 1.038 71 T CA 1.036 63.221 62.100 0.141 0.000 1.144 71 T CB -0.412 68.538 68.868 0.137 0.000 0.866 71 T HN 0.537 nan 8.240 nan 0.000 0.434 72 Y N 2.317 122.689 120.300 0.120 0.000 2.002 72 Y HA -0.358 4.237 4.550 0.075 0.000 0.268 72 Y C 2.388 178.303 175.900 0.025 0.000 1.177 72 Y CA 2.010 60.141 58.100 0.052 0.000 1.111 72 Y CB -0.956 37.512 38.460 0.013 0.000 0.952 72 Y HN 0.416 nan 8.280 nan 0.000 0.491 73 H N -0.657 118.396 119.070 -0.028 0.000 2.387 73 H HA -0.092 4.511 4.556 0.078 0.000 0.299 73 H C 2.344 177.610 175.328 -0.103 0.000 1.090 73 H CA 1.758 57.734 56.048 -0.120 0.000 1.332 73 H CB -0.603 29.178 29.762 0.032 0.000 1.386 73 H HN 0.366 nan 8.280 nan 0.000 0.516 74 L N 0.232 121.504 121.223 0.083 0.000 2.109 74 L HA -0.136 4.250 4.340 0.076 0.000 0.207 74 L C 2.449 179.286 176.870 -0.055 0.000 1.086 74 L CA 1.275 56.124 54.840 0.016 0.000 0.760 74 L CB -0.463 41.609 42.059 0.020 0.000 0.910 74 L HN 0.417 nan 8.230 nan 0.000 0.437 75 M N -1.141 118.416 119.600 -0.072 0.000 2.279 75 M HA -0.162 4.364 4.480 0.076 0.000 0.264 75 M C 1.923 178.104 176.300 -0.198 0.000 1.062 75 M CA 1.845 57.075 55.300 -0.117 0.000 1.099 75 M CB -0.409 32.140 32.600 -0.085 0.000 1.394 75 M HN 0.146 nan 8.290 nan 0.000 0.426 76 L N -0.223 120.861 121.223 -0.232 0.000 2.084 76 L HA 0.162 4.548 4.340 0.076 0.000 0.202 76 L C 1.547 178.338 176.870 -0.132 0.000 1.074 76 L CA 0.637 55.328 54.840 -0.248 0.000 0.757 76 L CB -0.030 41.829 42.059 -0.333 0.000 0.918 76 L HN 0.332 nan 8.230 nan 0.000 0.444 77 R N 0.337 120.786 120.500 -0.086 0.000 2.533 77 R HA 0.237 4.622 4.340 0.076 0.000 0.288 77 R C -2.349 173.955 176.300 0.005 0.000 1.039 77 R CA -1.325 54.759 56.100 -0.027 0.000 0.909 77 R CB 2.077 32.380 30.300 0.005 0.000 1.195 77 R HN -0.232 nan 8.270 nan 0.000 0.438 78 P HA 0.175 nan 4.420 nan 0.000 0.257 78 P C -0.213 177.037 177.300 -0.084 0.000 1.281 78 P CA 0.398 63.479 63.100 -0.033 0.000 0.826 78 P CB 0.582 32.271 31.700 -0.017 0.000 1.237 79 G N -0.004 108.736 108.800 -0.099 0.000 2.911 79 G HA2 0.039 4.045 3.960 0.076 0.000 0.686 79 G HA3 0.039 4.045 3.960 0.076 0.000 0.686 79 G C 0.691 175.514 174.900 -0.129 0.000 1.136 79 G CA -0.475 44.558 45.100 -0.111 0.000 0.764 79 G HN 0.185 nan 8.290 nan 0.000 0.626 80 A N 1.436 124.189 122.820 -0.110 0.000 1.858 80 A HA 0.058 4.424 4.320 0.076 0.000 0.216 80 A C 2.156 179.671 177.584 -0.115 0.000 1.190 80 A CA 2.498 54.471 52.037 -0.106 0.000 0.617 80 A CB -0.465 18.492 19.000 -0.073 0.000 0.827 80 A HN 0.973 nan 8.150 nan 0.000 0.443 81 E N -0.576 119.568 120.200 -0.093 0.000 2.097 81 E HA -0.209 4.186 4.350 0.076 0.000 0.196 81 E C 2.160 178.698 176.600 -0.104 0.000 1.000 81 E CA 1.575 57.925 56.400 -0.084 0.000 0.804 81 E CB -0.278 29.385 29.700 -0.061 0.000 0.740 81 E HN 0.632 nan 8.360 nan 0.000 0.454 82 R N 0.298 120.727 120.500 -0.119 0.000 2.073 82 R HA -0.095 4.290 4.340 0.076 0.000 0.234 82 R C 2.250 178.421 176.300 -0.216 0.000 1.134 82 R CA 1.419 57.435 56.100 -0.140 0.000 0.952 82 R CB -0.337 29.883 30.300 -0.134 0.000 0.850 82 R HN 0.194 nan 8.270 nan 0.000 0.433 83 I N 0.788 121.179 120.570 -0.298 0.000 2.286 83 I HA -0.232 3.983 4.170 0.076 0.000 0.248 83 I C 2.506 178.478 176.117 -0.241 0.000 1.115 83 I CA 1.208 62.254 61.300 -0.425 0.000 1.392 83 I CB -0.317 37.415 38.000 -0.447 0.000 1.065 83 I HN 0.335 nan 8.210 nan 0.000 0.418 84 A N 0.525 123.242 122.820 -0.171 0.000 1.933 84 A HA -0.250 4.115 4.320 0.076 0.000 0.218 84 A C 2.373 179.901 177.584 -0.094 0.000 1.175 84 A CA 1.721 53.681 52.037 -0.127 0.000 0.628 84 A CB -0.465 18.459 19.000 -0.127 0.000 0.814 84 A HN 0.347 nan 8.150 nan 0.000 0.444 85 K N -0.733 119.611 120.400 -0.093 0.000 2.148 85 K HA -0.056 4.310 4.320 0.076 0.000 0.204 85 K C 0.966 177.539 176.600 -0.046 0.000 1.050 85 K CA 0.925 57.175 56.287 -0.062 0.000 0.942 85 K CB -0.114 32.351 32.500 -0.059 0.000 0.724 85 K HN 0.321 nan 8.250 nan 0.000 0.446 86 L N 0.009 121.192 121.223 -0.068 0.000 2.599 86 L HA 0.157 4.542 4.340 0.076 0.000 0.230 86 L C 1.314 178.197 176.870 0.022 0.000 1.141 86 L CA 1.450 56.281 54.840 -0.014 0.000 0.877 86 L CB -0.259 41.791 42.059 -0.014 0.000 1.009 86 L HN 0.567 nan 8.230 nan 0.000 0.447 87 G N -1.510 107.287 108.800 -0.005 0.000 2.184 87 G HA2 0.061 4.067 3.960 0.076 0.000 0.206 87 G HA3 0.061 4.067 3.960 0.076 0.000 0.206 87 G C 0.645 175.566 174.900 0.034 0.000 0.995 87 G CA -0.126 44.987 45.100 0.022 0.000 0.651 87 G HN 0.877 nan 8.290 nan 0.000 0.511 88 G N -1.652 107.149 108.800 0.003 0.000 2.619 88 G HA2 0.217 4.223 3.960 0.076 0.000 0.686 88 G HA3 0.217 4.223 3.960 0.076 0.000 0.686 88 G C 0.400 175.351 174.900 0.085 0.000 1.256 88 G CA -0.058 45.059 45.100 0.028 0.000 0.826 88 G HN 1.458 nan 8.290 nan 0.000 0.619 89 L N 0.510 121.768 121.223 0.058 0.000 2.079 89 L HA 0.050 4.436 4.340 0.076 0.000 0.210 89 L C 2.525 179.457 176.870 0.103 0.000 1.081 89 L CA 3.105 57.987 54.840 0.071 0.000 0.752 89 L CB -0.883 41.147 42.059 -0.049 0.000 0.896 89 L HN 0.762 nan 8.230 nan 0.000 0.433 90 H N -1.227 117.934 119.070 0.150 0.000 2.290 90 H HA -0.140 4.460 4.556 0.074 0.000 0.298 90 H C 2.476 177.896 175.328 0.155 0.000 1.087 90 H CA 2.161 58.311 56.048 0.169 0.000 1.291 90 H CB -0.417 29.419 29.762 0.122 0.000 1.369 90 H HN 0.544 nan 8.280 nan 0.000 0.492 91 S N -0.089 115.765 115.700 0.256 0.000 2.406 91 S HA -0.161 4.355 4.470 0.076 0.000 0.228 91 S C 2.066 176.784 174.600 0.196 0.000 1.020 91 S CA 0.684 58.993 58.200 0.181 0.000 0.965 91 S CB -0.599 62.684 63.200 0.138 0.000 0.798 91 S HN 0.340 nan 8.310 nan 0.000 0.488 92 F N 3.707 123.689 119.950 0.053 0.000 2.095 92 F HA -0.028 4.550 4.527 0.084 0.000 0.298 92 F C 2.244 178.064 175.800 0.032 0.000 1.104 92 F CA 1.973 59.991 58.000 0.030 0.000 1.232 92 F CB -0.405 38.602 39.000 0.012 0.000 0.987 92 F HN 0.367 nan 8.300 nan 0.000 0.475 93 M N -1.730 117.898 119.600 0.047 0.000 2.428 93 M HA 0.441 4.966 4.480 0.076 0.000 0.239 93 M C 1.256 177.576 176.300 0.032 0.000 1.121 93 M CA 0.852 56.114 55.300 -0.065 0.000 1.019 93 M CB 0.177 32.773 32.600 -0.007 0.000 1.485 93 M HN 0.184 nan 8.290 nan 0.000 0.484 94 G N 1.515 110.369 108.800 0.089 0.000 2.160 94 G HA2 -0.247 3.759 3.960 0.076 0.000 0.244 94 G HA3 -0.247 3.759 3.960 0.076 0.000 0.244 94 G C -0.757 174.258 174.900 0.192 0.000 1.022 94 G CA 0.223 45.386 45.100 0.106 0.000 0.741 94 G HN 0.769 nan 8.290 nan 0.000 0.508 95 W N 1.784 123.104 121.300 0.033 0.000 2.424 95 W HA 0.501 5.197 4.660 0.059 0.000 0.318 95 W C 0.113 176.720 176.519 0.146 0.000 1.016 95 W CA -0.184 57.190 57.345 0.049 0.000 1.268 95 W CB 1.154 30.616 29.460 0.002 0.000 1.297 95 W HN 0.277 nan 8.180 nan 0.000 0.428 96 D N 3.365 123.638 120.400 -0.212 0.000 2.328 96 D HA 0.075 4.760 4.640 0.076 0.000 0.221 96 D C 0.422 176.604 176.300 -0.196 0.000 1.072 96 D CA 0.165 54.105 54.000 -0.100 0.000 0.850 96 D CB 0.360 41.085 40.800 -0.124 0.000 0.922 96 D HN 0.187 nan 8.370 nan 0.000 0.516 97 R N 0.098 120.277 120.500 -0.536 0.000 2.602 97 R HA 0.496 4.881 4.340 0.076 0.000 0.237 97 R C -2.402 174.099 176.300 0.335 0.000 1.219 97 R CA -2.013 53.947 56.100 -0.234 0.000 1.121 97 R CB 0.088 30.092 30.300 -0.493 0.000 1.408 97 R HN -0.031 nan 8.270 nan 0.000 0.559 98 P HA 0.023 nan 4.420 nan 0.000 0.268 98 P C -0.814 176.739 177.300 0.422 0.000 1.208 98 P CA 0.704 64.011 63.100 0.345 0.000 0.777 98 P CB 0.453 32.264 31.700 0.185 0.000 0.875 99 I N 2.021 122.753 120.570 0.271 0.000 2.534 99 I HA 0.327 4.542 4.170 0.076 0.000 0.288 99 I C -0.555 175.549 176.117 -0.021 0.000 1.077 99 I CA -0.822 60.509 61.300 0.053 0.000 1.051 99 I CB 1.931 39.889 38.000 -0.070 0.000 1.234 99 I HN 0.169 nan 8.210 nan 0.000 0.425 100 L N 6.578 127.727 121.223 -0.123 0.000 2.295 100 L HA 0.643 5.028 4.340 0.076 0.000 0.285 100 L C -0.171 176.625 176.870 -0.124 0.000 1.035 100 L CA -0.045 54.692 54.840 -0.172 0.000 0.806 100 L CB 1.548 43.420 42.059 -0.311 0.000 1.214 100 L HN 0.713 nan 8.230 nan 0.000 0.426 101 T N -0.163 114.347 114.554 -0.074 0.000 2.807 101 T HA 0.361 4.756 4.350 0.076 0.000 0.279 101 T C -0.388 174.314 174.700 0.003 0.000 0.993 101 T CA -0.891 61.194 62.100 -0.025 0.000 0.970 101 T CB 1.652 70.526 68.868 0.011 0.000 0.950 101 T HN 0.511 nan 8.240 nan 0.000 0.441 102 D N 1.194 121.609 120.400 0.025 0.000 2.377 102 D HA 0.200 4.886 4.640 0.076 0.000 0.245 102 D C 1.464 177.814 176.300 0.083 0.000 1.196 102 D CA -0.414 53.611 54.000 0.040 0.000 0.962 102 D CB 1.365 42.186 40.800 0.036 0.000 1.127 102 D HN 0.605 nan 8.370 nan 0.000 0.471 103 S N 0.317 116.073 115.700 0.093 0.000 2.522 103 S HA 0.171 4.687 4.470 0.076 0.000 0.227 103 S C 1.669 176.426 174.600 0.262 0.000 0.986 103 S CA 0.587 58.901 58.200 0.190 0.000 0.929 103 S CB 0.057 63.382 63.200 0.207 0.000 0.769 103 S HN 0.860 nan 8.310 nan 0.000 0.529 104 G N 0.942 109.851 108.800 0.183 0.000 2.299 104 G HA2 -0.281 3.724 3.960 0.076 0.000 0.237 104 G HA3 -0.281 3.724 3.960 0.076 0.000 0.237 104 G C 1.114 176.081 174.900 0.112 0.000 1.027 104 G CA 0.169 45.393 45.100 0.207 0.000 0.619 104 G HN 0.916 nan 8.290 nan 0.000 0.513 105 G N -0.041 108.805 108.800 0.077 0.000 2.440 105 G HA2 -0.126 3.880 3.960 0.076 0.000 0.218 105 G HA3 -0.126 3.880 3.960 0.076 0.000 0.218 105 G C 1.409 176.227 174.900 -0.137 0.000 1.154 105 G CA 1.862 46.878 45.100 -0.139 0.000 0.767 105 G HN 0.721 nan 8.290 nan 0.000 0.552 106 Y N 1.150 121.318 120.300 -0.220 0.000 2.030 106 Y HA -0.218 4.377 4.550 0.075 0.000 0.274 106 Y C 3.175 178.924 175.900 -0.252 0.000 1.153 106 Y CA 2.363 60.348 58.100 -0.192 0.000 1.115 106 Y CB -0.332 38.042 38.460 -0.144 0.000 0.969 106 Y HN 0.155 nan 8.280 nan 0.000 0.488 107 Q N -0.381 119.296 119.800 -0.206 0.000 2.152 107 Q HA -0.195 4.191 4.340 0.076 0.000 0.206 107 Q C 2.440 177.866 176.000 -0.957 0.000 0.985 107 Q CA 1.970 57.439 55.803 -0.558 0.000 0.863 107 Q CB -0.882 27.507 28.738 -0.581 0.000 0.904 107 Q HN 0.485 nan 8.270 nan 0.000 0.422 108 V N 0.873 120.259 119.914 -0.880 0.000 2.343 108 V HA -0.239 3.926 4.120 0.076 0.000 0.247 108 V C 2.216 178.054 176.094 -0.427 0.000 1.051 108 V CA 1.679 63.519 62.300 -0.766 0.000 1.036 108 V CB -0.522 30.891 31.823 -0.683 0.000 0.654 108 V HN 0.365 nan 8.190 nan 0.000 0.451 109 M N -0.741 118.651 119.600 -0.346 0.000 2.686 109 M HA -0.036 4.489 4.480 0.076 0.000 0.246 109 M C 1.625 177.751 176.300 -0.289 0.000 1.096 109 M CA 0.777 55.929 55.300 -0.246 0.000 1.076 109 M CB -0.104 32.369 32.600 -0.210 0.000 1.504 109 M HN 0.344 nan 8.290 nan 0.000 0.524 110 S N -0.495 114.979 115.700 -0.375 0.000 3.226 110 S HA 0.301 4.816 4.470 0.076 0.000 0.195 110 S C 0.421 174.893 174.600 -0.214 0.000 0.793 110 S CA -0.342 57.666 58.200 -0.319 0.000 0.816 110 S CB 0.178 63.120 63.200 -0.431 0.000 0.847 110 S HN 0.067 nan 8.310 nan 0.000 0.630 116 K N 2.524 123.010 120.400 0.142 0.000 2.339 116 K HA 0.465 4.830 4.320 0.076 0.000 0.264 116 K C -0.574 176.118 176.600 0.153 0.000 0.986 116 K CA -0.535 55.824 56.287 0.120 0.000 0.866 116 K CB 1.190 33.746 32.500 0.093 0.000 1.103 116 K HN 0.707 nan 8.250 nan 0.000 0.441 117 Q N 1.846 121.736 119.800 0.150 0.000 2.282 117 Q HA 0.355 4.740 4.340 0.076 0.000 0.260 117 Q C -0.842 175.270 176.000 0.187 0.000 0.964 117 Q CA -0.725 55.197 55.803 0.199 0.000 0.880 117 Q CB 2.078 30.928 28.738 0.187 0.000 1.286 117 Q HN 0.788 nan 8.270 nan 0.000 0.445 118 S N -0.186 115.667 115.700 0.253 0.000 2.656 118 S HA 0.206 4.721 4.470 0.076 0.000 0.273 118 S C 0.380 175.193 174.600 0.356 0.000 1.168 118 S CA -0.764 57.570 58.200 0.224 0.000 0.817 118 S CB 1.415 64.714 63.200 0.164 0.000 1.146 118 S HN 0.658 nan 8.310 nan 0.000 0.475 119 E N 0.463 120.833 120.200 0.282 0.000 2.267 119 E HA -0.104 4.292 4.350 0.076 0.000 0.197 119 E C 1.290 178.204 176.600 0.523 0.000 0.998 119 E CA 1.605 58.232 56.400 0.378 0.000 0.830 119 E CB -0.091 29.739 29.700 0.217 0.000 0.751 119 E HN 0.564 nan 8.360 nan 0.000 0.491 120 E N -0.638 119.745 120.200 0.306 0.000 2.299 120 E HA 0.184 4.579 4.350 0.076 0.000 0.193 120 E C 0.930 177.525 176.600 -0.008 0.000 0.998 120 E CA 0.879 57.365 56.400 0.144 0.000 0.851 120 E CB 0.635 30.379 29.700 0.073 0.000 0.795 120 E HN 0.293 nan 8.360 nan 0.000 0.492 121 G N -0.460 108.415 108.800 0.126 0.000 2.403 121 G HA2 0.107 4.113 3.960 0.076 0.000 0.223 121 G HA3 0.107 4.113 3.960 0.076 0.000 0.223 121 G C -1.628 173.406 174.900 0.224 0.000 1.287 121 G CA -0.169 44.893 45.100 -0.062 0.000 0.982 121 G HN 0.109 nan 8.290 nan 0.000 0.471 122 V N 0.087 120.124 119.914 0.206 0.000 2.841 122 V HA 0.827 4.993 4.120 0.076 0.000 0.310 122 V C -0.580 175.706 176.094 0.319 0.000 1.090 122 V CA 0.124 62.602 62.300 0.296 0.000 0.930 122 V CB 1.995 34.032 31.823 0.357 0.000 1.014 122 V HN 1.154 nan 8.190 nan 0.000 0.425 123 T N 7.462 122.187 114.554 0.286 0.000 2.823 123 T HA 0.825 5.221 4.350 0.076 0.000 0.279 123 T C -0.923 173.983 174.700 0.345 0.000 0.998 123 T CA -0.081 62.156 62.100 0.229 0.000 0.994 123 T CB 1.040 69.964 68.868 0.092 0.000 0.960 123 T HN 0.781 nan 8.240 nan 0.000 0.448 124 F N -0.522 119.486 119.950 0.097 0.000 2.685 124 F HA 0.740 5.312 4.527 0.075 0.000 0.315 124 F C -1.186 174.656 175.800 0.069 0.000 1.126 124 F CA -1.604 56.455 58.000 0.098 0.000 0.950 124 F CB 1.234 40.321 39.000 0.145 0.000 1.360 124 F HN 0.191 nan 8.300 nan 0.000 0.469 125 K N 1.017 121.527 120.400 0.183 0.000 2.213 125 K HA 0.452 4.817 4.320 0.076 0.000 0.270 125 K C -0.512 176.178 176.600 0.150 0.000 1.002 125 K CA -0.897 55.417 56.287 0.045 0.000 0.868 125 K CB 1.831 34.362 32.500 0.053 0.000 1.093 125 K HN 0.714 nan 8.250 nan 0.000 0.454 126 S N 3.346 119.066 115.700 0.035 0.000 2.466 126 S HA -0.004 4.512 4.470 0.076 0.000 0.286 126 S C 0.167 174.744 174.600 -0.037 0.000 1.221 126 S CA -0.525 57.670 58.200 -0.007 0.000 1.091 126 S CB -0.317 62.881 63.200 -0.003 0.000 0.956 126 S HN 0.585 nan 8.310 nan 0.000 0.501 132 R N 1.081 121.259 120.500 -0.537 0.000 2.486 132 R HA 0.656 5.041 4.340 0.076 0.000 0.286 132 R C -1.144 174.610 176.300 -0.911 0.000 0.999 132 R CA -0.374 55.398 56.100 -0.545 0.000 0.993 132 R CB 0.602 30.721 30.300 -0.302 0.000 1.084 132 R HN 0.852 nan 8.270 nan 0.000 0.487 133 H N 2.696 121.431 119.070 -0.558 0.000 3.012 133 H HA 0.267 4.869 4.556 0.076 0.000 0.367 133 H C -1.235 173.822 175.328 -0.452 0.000 1.211 133 H CA -0.784 54.892 56.048 -0.620 0.000 1.139 133 H CB 1.967 31.116 29.762 -1.022 0.000 1.838 133 H HN 0.474 nan 8.280 nan 0.000 0.550 134 M N 2.763 122.325 119.600 -0.063 0.000 2.243 134 M HA 0.431 4.957 4.480 0.076 0.000 0.324 134 M C -2.022 174.313 176.300 0.059 0.000 1.031 134 M CA -0.762 54.546 55.300 0.014 0.000 0.949 134 M CB 0.975 33.562 32.600 -0.022 0.000 1.615 134 M HN 0.360 nan 8.290 nan 0.000 0.430 135 L N 5.181 126.467 121.223 0.105 0.000 2.404 135 L HA 0.819 5.204 4.340 0.076 0.000 0.272 135 L C -0.982 175.630 176.870 -0.430 0.000 0.980 135 L CA 0.280 55.092 54.840 -0.046 0.000 0.836 135 L CB 1.713 43.908 42.059 0.227 0.000 1.238 135 L HN 0.946 nan 8.230 nan 0.000 0.408 136 S N 3.634 118.936 115.700 -0.664 0.000 2.751 136 S HA 0.735 5.251 4.470 0.076 0.000 0.310 136 S C -2.393 171.491 174.600 -1.193 0.000 1.128 136 S CA -1.380 56.278 58.200 -0.904 0.000 0.931 136 S CB 1.622 64.544 63.200 -0.463 0.000 1.177 136 S HN 0.385 nan 8.310 nan 0.000 0.530 137 P HA -0.035 nan 4.420 nan 0.000 0.215 137 P C 0.901 178.033 177.300 -0.280 0.000 1.153 137 P CA 1.302 64.100 63.100 -0.504 0.000 0.853 137 P CB -0.011 31.540 31.700 -0.248 0.000 0.788 138 E N -0.821 119.233 120.200 -0.242 0.000 2.051 138 E HA -0.195 4.200 4.350 0.076 0.000 0.192 138 E C 2.139 178.661 176.600 -0.131 0.000 0.991 138 E CA 1.090 57.411 56.400 -0.132 0.000 0.799 138 E CB -0.635 29.001 29.700 -0.107 0.000 0.748 138 E HN 0.001 nan 8.360 nan 0.000 0.449 139 R N 0.497 120.879 120.500 -0.197 0.000 2.092 139 R HA -0.026 4.360 4.340 0.076 0.000 0.231 139 R C 2.274 178.503 176.300 -0.119 0.000 1.119 139 R CA 1.713 57.725 56.100 -0.147 0.000 0.970 139 R CB -0.907 29.294 30.300 -0.165 0.000 0.864 139 R HN 0.160 nan 8.270 nan 0.000 0.440 140 S N -0.214 115.365 115.700 -0.201 0.000 2.356 140 S HA -0.064 4.452 4.470 0.076 0.000 0.223 140 S C 1.862 176.486 174.600 0.041 0.000 1.032 140 S CA 1.343 59.509 58.200 -0.058 0.000 1.005 140 S CB -0.242 62.947 63.200 -0.017 0.000 0.867 140 S HN 0.329 nan 8.310 nan 0.000 0.449 141 I N 1.976 122.570 120.570 0.041 0.000 2.286 141 I HA -0.118 4.098 4.170 0.076 0.000 0.248 141 I C 2.585 178.762 176.117 0.100 0.000 1.115 141 I CA 1.565 62.932 61.300 0.111 0.000 1.392 141 I CB -1.571 36.505 38.000 0.127 0.000 1.065 141 I HN 0.578 nan 8.210 nan 0.000 0.418 142 E N 1.317 121.547 120.200 0.050 0.000 2.072 142 E HA -0.188 4.208 4.350 0.076 0.000 0.191 142 E C 2.418 179.072 176.600 0.088 0.000 0.985 142 E CA 0.985 57.428 56.400 0.071 0.000 0.801 142 E CB 0.028 29.741 29.700 0.022 0.000 0.750 142 E HN 0.433 nan 8.360 nan 0.000 0.452 143 I N 1.036 121.633 120.570 0.045 0.000 2.179 143 I HA -0.315 3.900 4.170 0.076 0.000 0.242 143 I C 2.594 178.734 176.117 0.039 0.000 1.088 143 I CA 1.402 62.717 61.300 0.026 0.000 1.357 143 I CB -0.331 37.681 38.000 0.020 0.000 1.051 143 I HN 0.218 nan 8.210 nan 0.000 0.409 144 Q N -0.498 119.349 119.800 0.078 0.000 2.170 144 Q HA -0.282 4.104 4.340 0.076 0.000 0.203 144 Q C 2.090 178.150 176.000 0.100 0.000 0.976 144 Q CA 1.760 57.616 55.803 0.089 0.000 0.858 144 Q CB -0.359 28.454 28.738 0.125 0.000 0.907 144 Q HN 0.590 nan 8.270 nan 0.000 0.433 145 H N 0.837 119.925 119.070 0.029 0.000 2.326 145 H HA -0.035 4.567 4.556 0.077 0.000 0.301 145 H C 1.789 177.118 175.328 0.002 0.000 1.081 145 H CA 1.327 57.378 56.048 0.006 0.000 1.334 145 H CB -0.205 29.538 29.762 -0.031 0.000 1.385 145 H HN 0.107 nan 8.280 nan 0.000 0.504 146 L N -0.079 121.020 121.223 -0.207 0.000 2.079 146 L HA -0.170 4.215 4.340 0.076 0.000 0.210 146 L C 2.424 179.182 176.870 -0.185 0.000 1.081 146 L CA 1.113 55.803 54.840 -0.249 0.000 0.752 146 L CB -0.374 41.620 42.059 -0.107 0.000 0.896 146 L HN 0.328 nan 8.230 nan 0.000 0.433 147 L N -0.530 120.631 121.223 -0.103 0.000 2.291 147 L HA -0.001 4.385 4.340 0.076 0.000 0.214 147 L C 1.435 178.292 176.870 -0.021 0.000 1.120 147 L CA 0.738 55.538 54.840 -0.066 0.000 0.799 147 L CB -0.638 41.400 42.059 -0.034 0.000 0.925 147 L HN 0.526 nan 8.230 nan 0.000 0.446 148 G N 0.363 109.149 108.800 -0.024 0.000 2.171 148 G HA2 -0.273 3.733 3.960 0.076 0.000 0.238 148 G HA3 -0.273 3.733 3.960 0.076 0.000 0.238 148 G C 0.308 175.327 174.900 0.198 0.000 1.039 148 G CA 0.348 45.491 45.100 0.072 0.000 0.759 148 G HN 0.321 nan 8.290 nan 0.000 0.501 149 S N -0.597 115.184 115.700 0.135 0.000 2.560 149 S HA 0.306 4.821 4.470 0.076 0.000 0.284 149 S C 1.377 176.091 174.600 0.189 0.000 1.327 149 S CA 0.677 58.965 58.200 0.146 0.000 1.055 149 S CB 0.518 63.774 63.200 0.094 0.000 0.868 149 S HN 0.290 nan 8.310 nan 0.000 0.506 150 D N 2.860 123.373 120.400 0.189 0.000 2.201 150 D HA 0.146 4.831 4.640 0.076 0.000 0.209 150 D C 0.210 176.586 176.300 0.126 0.000 0.961 150 D CA 0.948 55.051 54.000 0.173 0.000 0.861 150 D CB 0.210 41.119 40.800 0.182 0.000 0.997 150 D HN 0.503 nan 8.370 nan 0.000 0.486 151 I N 2.219 122.801 120.570 0.020 0.000 2.390 151 I HA 0.148 4.363 4.170 0.076 0.000 0.283 151 I C -0.532 175.517 176.117 -0.113 0.000 1.016 151 I CA -0.549 60.672 61.300 -0.132 0.000 1.151 151 I CB 2.346 40.093 38.000 -0.421 0.000 1.293 151 I HN -0.351 nan 8.210 nan 0.000 0.458 152 V N 6.866 126.772 119.914 -0.012 0.000 2.465 152 V HA 0.352 4.517 4.120 0.076 0.000 0.279 152 V C 0.454 176.540 176.094 -0.013 0.000 1.045 152 V CA -0.463 61.870 62.300 0.056 0.000 0.938 152 V CB 1.437 33.410 31.823 0.249 0.000 0.986 152 V HN 0.569 nan 8.190 nan 0.000 0.467 153 M N 3.682 123.289 119.600 0.011 0.000 2.318 153 M HA 0.521 5.047 4.480 0.076 0.000 0.347 153 M C 0.320 176.649 176.300 0.049 0.000 1.175 153 M CA -0.491 54.815 55.300 0.009 0.000 1.075 153 M CB 1.243 33.850 32.600 0.012 0.000 1.614 153 M HN 0.720 nan 8.290 nan 0.000 0.456 154 A N 2.789 125.608 122.820 -0.002 0.000 2.445 154 A HA 0.290 4.655 4.320 0.076 0.000 0.242 154 A C -0.520 177.144 177.584 0.133 0.000 1.075 154 A CA -0.267 51.809 52.037 0.065 0.000 0.777 154 A CB -0.035 18.935 19.000 -0.049 0.000 1.013 154 A HN 0.726 nan 8.150 nan 0.000 0.493 155 F N 2.916 122.907 119.950 0.068 0.000 2.445 155 F HA 0.384 4.956 4.527 0.075 0.000 0.359 155 F C 0.240 176.175 175.800 0.225 0.000 1.101 155 F CA -0.074 57.974 58.000 0.080 0.000 1.177 155 F CB 0.494 39.477 39.000 -0.027 0.000 1.110 155 F HN 0.732 nan 8.300 nan 0.000 0.522 156 D N 3.929 124.169 120.400 -0.266 0.000 2.533 156 D HA 0.229 4.914 4.640 0.076 0.000 0.247 156 D C -1.560 174.690 176.300 -0.084 0.000 1.056 156 D CA -0.802 53.195 54.000 -0.006 0.000 1.054 156 D CB 1.497 42.275 40.800 -0.037 0.000 1.400 156 D HN 0.611 nan 8.370 nan 0.000 0.533 157 E N 0.040 120.248 120.200 0.014 0.000 2.145 157 E HA 0.382 4.777 4.350 0.076 0.000 0.262 157 E C -1.067 175.516 176.600 -0.027 0.000 0.883 157 E CA -0.809 55.584 56.400 -0.011 0.000 0.748 157 E CB 1.199 30.809 29.700 -0.151 0.000 1.140 157 E HN 0.487 nan 8.360 nan 0.000 0.417 158 C N 3.615 122.925 119.300 0.016 0.000 2.657 158 C HA 0.304 4.810 4.460 0.076 0.000 0.404 158 C C 0.272 175.281 174.990 0.030 0.000 1.291 158 C CA 0.079 59.135 59.018 0.063 0.000 2.218 158 C CB 0.054 27.918 27.740 0.206 0.000 2.687 158 C HN 0.740 nan 8.230 nan 0.000 0.634 159 T N 6.894 121.475 114.554 0.045 0.000 2.743 159 T HA 0.353 4.749 4.350 0.076 0.000 0.292 159 T C -2.245 172.502 174.700 0.077 0.000 0.972 159 T CA -0.345 61.785 62.100 0.050 0.000 0.967 159 T CB 1.031 69.936 68.868 0.062 0.000 0.926 159 T HN 0.601 nan 8.240 nan 0.000 0.459 160 P HA 0.115 nan 4.420 nan 0.000 0.269 160 P C -1.286 176.105 177.300 0.152 0.000 1.211 160 P CA -0.307 62.840 63.100 0.078 0.000 0.781 160 P CB 0.334 32.055 31.700 0.036 0.000 0.877 161 Y N 2.174 122.474 120.300 0.000 0.000 2.361 161 Y HA 0.449 5.045 4.550 0.076 0.000 0.337 161 Y C -2.238 173.663 175.900 0.001 0.000 0.965 161 Y CA -2.435 55.664 58.100 -0.002 0.000 1.091 161 Y CB 0.887 39.341 38.460 -0.010 0.000 1.182 161 Y HN 0.334 nan 8.280 nan 0.000 0.450 162 P HA 0.638 nan 4.420 nan 0.000 0.276 162 P C -1.679 175.561 177.300 -0.101 0.000 1.244 162 P CA -0.470 62.298 63.100 -0.553 0.000 0.801 162 P CB 1.708 33.085 31.700 -0.537 0.000 1.006 163 A N 0.994 123.843 122.820 0.049 0.000 2.414 163 A HA 0.619 4.985 4.320 0.076 0.000 0.306 163 A C 0.263 178.002 177.584 0.259 0.000 1.054 163 A CA -0.533 51.588 52.037 0.140 0.000 0.724 163 A CB 1.106 20.213 19.000 0.180 0.000 1.267 163 A HN 0.691 nan 8.150 nan 0.000 0.418 164 T N 0.208 114.856 114.554 0.156 0.000 2.868 164 T HA 0.417 4.813 4.350 0.076 0.000 0.292 164 T C -1.866 172.845 174.700 0.018 0.000 1.028 164 T CA -1.121 61.039 62.100 0.100 0.000 1.059 164 T CB 0.696 69.571 68.868 0.011 0.000 0.991 164 T HN 0.252 nan 8.240 nan 0.000 0.531 165 P HA -0.127 nan 4.420 nan 0.000 0.216 165 P C 1.960 179.121 177.300 -0.232 0.000 1.153 165 P CA 1.178 63.912 63.100 -0.610 0.000 0.858 165 P CB -0.088 31.202 31.700 -0.683 0.000 0.789 166 S N -0.924 114.689 115.700 -0.144 0.000 2.348 166 S HA -0.184 4.332 4.470 0.076 0.000 0.221 166 S C 2.053 176.629 174.600 -0.041 0.000 1.033 166 S CA 1.233 59.383 58.200 -0.082 0.000 1.010 166 S CB -0.554 62.609 63.200 -0.063 0.000 0.891 166 S HN -0.046 nan 8.310 nan 0.000 0.442 167 R N 0.440 120.931 120.500 -0.015 0.000 2.081 167 R HA -0.023 4.363 4.340 0.076 0.000 0.235 167 R C 2.638 178.956 176.300 0.030 0.000 1.131 167 R CA 1.311 57.416 56.100 0.008 0.000 0.960 167 R CB -0.618 29.697 30.300 0.025 0.000 0.856 167 R HN 0.524 nan 8.270 nan 0.000 0.436 168 A N 0.921 123.790 122.820 0.081 0.000 1.933 168 A HA -0.134 4.231 4.320 0.076 0.000 0.218 168 A C 2.316 179.942 177.584 0.070 0.000 1.175 168 A CA 1.737 53.856 52.037 0.137 0.000 0.628 168 A CB -0.596 18.615 19.000 0.351 0.000 0.814 168 A HN 0.427 nan 8.150 nan 0.000 0.444 169 A N -0.677 122.156 122.820 0.023 0.000 1.898 169 A HA -0.043 4.322 4.320 0.076 0.000 0.216 169 A C 2.452 180.020 177.584 -0.026 0.000 1.181 169 A CA 1.997 54.031 52.037 -0.006 0.000 0.620 169 A CB -0.860 18.117 19.000 -0.038 0.000 0.819 169 A HN 0.444 nan 8.150 nan 0.000 0.442 170 S N -0.486 115.193 115.700 -0.035 0.000 2.356 170 S HA -0.147 4.368 4.470 0.076 0.000 0.223 170 S C 2.354 176.900 174.600 -0.090 0.000 1.032 170 S CA 1.524 59.690 58.200 -0.056 0.000 1.005 170 S CB -0.369 62.802 63.200 -0.049 0.000 0.867 170 S HN 0.659 nan 8.310 nan 0.000 0.449 171 S N 1.008 116.662 115.700 -0.076 0.000 2.368 171 S HA -0.046 4.470 4.470 0.076 0.000 0.224 171 S C 1.979 176.506 174.600 -0.122 0.000 1.029 171 S CA 1.107 59.238 58.200 -0.114 0.000 0.988 171 S CB -0.367 62.798 63.200 -0.060 0.000 0.838 171 S HN 0.413 nan 8.310 nan 0.000 0.462 172 M N 1.402 120.968 119.600 -0.057 0.000 2.117 172 M HA -0.100 4.425 4.480 0.076 0.000 0.262 172 M C 1.702 177.966 176.300 -0.060 0.000 1.065 172 M CA 1.856 57.133 55.300 -0.039 0.000 1.114 172 M CB -1.033 31.572 32.600 0.008 0.000 1.361 172 M HN 0.383 nan 8.290 nan 0.000 0.408 173 E N -0.420 119.740 120.200 -0.067 0.000 2.106 173 E HA -0.221 4.174 4.350 0.076 0.000 0.192 173 E C 2.135 178.660 176.600 -0.124 0.000 0.984 173 E CA 1.296 57.657 56.400 -0.066 0.000 0.806 173 E CB -0.263 29.404 29.700 -0.054 0.000 0.750 173 E HN 0.537 nan 8.360 nan 0.000 0.458 174 R N 0.684 121.048 120.500 -0.228 0.000 2.092 174 R HA -0.074 4.312 4.340 0.076 0.000 0.231 174 R C 2.209 178.194 176.300 -0.526 0.000 1.119 174 R CA 1.504 57.332 56.100 -0.453 0.000 0.970 174 R CB -0.047 29.873 30.300 -0.632 0.000 0.864 174 R HN -0.036 nan 8.270 nan 0.000 0.440 175 S N 0.427 115.934 115.700 -0.321 0.000 2.382 175 S HA -0.100 4.415 4.470 0.076 0.000 0.228 175 S C 1.816 176.441 174.600 0.041 0.000 1.027 175 S CA 1.272 59.405 58.200 -0.112 0.000 0.991 175 S CB -0.052 63.110 63.200 -0.064 0.000 0.823 175 S HN 0.295 nan 8.310 nan 0.000 0.469 176 M N 1.116 120.724 119.600 0.013 0.000 2.175 176 M HA 0.034 4.559 4.480 0.076 0.000 0.264 176 M C 2.002 178.382 176.300 0.134 0.000 1.063 176 M CA 1.276 56.626 55.300 0.084 0.000 1.119 176 M CB -1.172 31.463 32.600 0.058 0.000 1.377 176 M HN 0.254 nan 8.290 nan 0.000 0.415 177 R N -1.227 119.328 120.500 0.092 0.000 2.092 177 R HA -0.170 4.216 4.340 0.076 0.000 0.231 177 R C 2.068 178.577 176.300 0.348 0.000 1.119 177 R CA 1.207 57.405 56.100 0.164 0.000 0.970 177 R CB -0.249 30.114 30.300 0.105 0.000 0.864 177 R HN 0.376 nan 8.270 nan 0.000 0.440 178 W N 0.573 121.948 121.300 0.125 0.000 2.425 178 W HA 0.080 4.785 4.660 0.076 0.000 0.277 178 W C 2.303 178.928 176.519 0.177 0.000 1.231 178 W CA 0.420 57.865 57.345 0.166 0.000 1.248 178 W CB -0.740 28.847 29.460 0.211 0.000 1.117 178 W HN 0.157 nan 8.180 nan 0.000 0.568 179 A N 0.277 123.325 122.820 0.380 0.000 1.930 179 A HA -0.194 4.172 4.320 0.076 0.000 0.217 179 A C 2.037 179.857 177.584 0.393 0.000 1.175 179 A CA 2.125 54.369 52.037 0.345 0.000 0.627 179 A CB -0.579 18.591 19.000 0.283 0.000 0.815 179 A HN 0.093 nan 8.150 nan 0.000 0.443 180 K N 0.317 120.893 120.400 0.294 0.000 2.057 180 K HA -0.075 4.290 4.320 0.076 0.000 0.207 180 K C 2.036 178.743 176.600 0.178 0.000 1.049 180 K CA 1.719 58.126 56.287 0.200 0.000 0.931 180 K CB -0.382 32.210 32.500 0.153 0.000 0.714 180 K HN 0.441 nan 8.250 nan 0.000 0.440 181 R N -0.113 120.509 120.500 0.202 0.000 2.081 181 R HA -0.019 4.367 4.340 0.076 0.000 0.235 181 R C 2.429 178.817 176.300 0.146 0.000 1.131 181 R CA 1.612 57.803 56.100 0.150 0.000 0.960 181 R CB -0.326 30.058 30.300 0.139 0.000 0.856 181 R HN 0.154 nan 8.270 nan 0.000 0.436 182 S N 0.520 116.341 115.700 0.202 0.000 2.356 182 S HA -0.187 4.328 4.470 0.076 0.000 0.223 182 S C 1.806 176.547 174.600 0.235 0.000 1.032 182 S CA 1.494 59.824 58.200 0.215 0.000 1.005 182 S CB -0.236 63.119 63.200 0.258 0.000 0.867 182 S HN 0.223 nan 8.310 nan 0.000 0.449 183 R N 1.903 122.543 120.500 0.234 0.000 2.094 183 R HA -0.129 4.257 4.340 0.076 0.000 0.239 183 R C 1.557 177.935 176.300 0.131 0.000 1.137 183 R CA 2.097 58.272 56.100 0.125 0.000 0.943 183 R CB -0.791 29.480 30.300 -0.048 0.000 0.850 183 R HN 0.266 nan 8.270 nan 0.000 0.433 184 D N -0.119 120.342 120.400 0.102 0.000 2.144 184 D HA -0.093 4.592 4.640 0.076 0.000 0.200 184 D C 1.733 178.085 176.300 0.085 0.000 0.978 184 D CA 1.596 55.643 54.000 0.078 0.000 0.833 184 D CB -0.371 40.463 40.800 0.057 0.000 0.961 184 D HN 0.422 nan 8.370 nan 0.000 0.470 185 A N 0.534 123.414 122.820 0.100 0.000 1.902 185 A HA -0.172 4.194 4.320 0.076 0.000 0.217 185 A C 2.102 179.737 177.584 0.086 0.000 1.181 185 A CA 0.975 53.053 52.037 0.069 0.000 0.623 185 A CB -0.964 18.074 19.000 0.064 0.000 0.818 185 A HN 0.236 nan 8.150 nan 0.000 0.443 186 F N 1.274 121.229 119.950 0.009 0.000 2.075 186 F HA -0.172 4.400 4.527 0.075 0.000 0.297 186 F C 1.756 177.544 175.800 -0.020 0.000 1.113 186 F CA 2.149 60.152 58.000 0.004 0.000 1.218 186 F CB -0.144 38.883 39.000 0.044 0.000 0.984 186 F HN 0.237 nan 8.300 nan 0.000 0.472 187 D N -0.448 120.096 120.400 0.241 0.000 2.218 187 D HA -0.124 4.562 4.640 0.076 0.000 0.204 187 D C 2.305 178.595 176.300 -0.016 0.000 0.976 187 D CA 1.315 55.382 54.000 0.113 0.000 0.853 187 D CB -0.324 40.542 40.800 0.110 0.000 0.939 187 D HN 0.253 nan 8.370 nan 0.000 0.481 188 S N -0.146 115.538 115.700 -0.028 0.000 2.515 188 S HA -0.054 4.462 4.470 0.076 0.000 0.231 188 S C 1.149 175.683 174.600 -0.111 0.000 0.987 188 S CA 0.002 58.169 58.200 -0.054 0.000 0.936 188 S CB 0.285 63.464 63.200 -0.035 0.000 0.766 188 S HN 0.154 nan 8.310 nan 0.000 0.528 189 R N 2.000 122.387 120.500 -0.189 0.000 2.278 189 R HA 0.232 4.617 4.340 0.076 0.000 0.322 189 R C 1.268 177.400 176.300 -0.280 0.000 1.058 189 R CA -0.295 55.641 56.100 -0.274 0.000 0.991 189 R CB 0.323 30.376 30.300 -0.412 0.000 1.140 189 R HN 0.126 nan 8.270 nan 0.000 0.518 190 K N 3.008 123.298 120.400 -0.183 0.000 2.030 190 K HA -0.324 4.041 4.320 0.076 0.000 0.222 190 K C 1.310 177.825 176.600 -0.141 0.000 1.056 190 K CA 2.478 58.685 56.287 -0.133 0.000 0.957 190 K CB -0.035 32.415 32.500 -0.084 0.000 0.727 190 K HN 0.699 nan 8.250 nan 0.000 0.452 191 E N 0.079 120.199 120.200 -0.134 0.000 2.118 191 E HA -0.291 4.104 4.350 0.076 0.000 0.195 191 E C 2.257 178.793 176.600 -0.107 0.000 0.992 191 E CA 1.641 57.995 56.400 -0.077 0.000 0.804 191 E CB -0.026 29.675 29.700 0.002 0.000 0.741 191 E HN 0.520 nan 8.360 nan 0.000 0.458 192 Q N -0.188 119.456 119.800 -0.260 0.000 2.020 192 Q HA -0.118 4.268 4.340 0.076 0.000 0.198 192 Q C 2.131 177.812 176.000 -0.531 0.000 0.974 192 Q CA 1.340 56.926 55.803 -0.361 0.000 0.829 192 Q CB -0.220 28.170 28.738 -0.580 0.000 0.894 192 Q HN 0.330 nan 8.270 nan 0.000 0.433 193 A N 0.742 123.180 122.820 -0.636 0.000 2.024 193 A HA -0.230 4.136 4.320 0.076 0.000 0.220 193 A C 1.637 179.227 177.584 0.010 0.000 1.164 193 A CA 1.813 53.645 52.037 -0.342 0.000 0.643 193 A CB -0.429 18.479 19.000 -0.154 0.000 0.806 193 A HN 0.558 nan 8.150 nan 0.000 0.451 194 E N -0.956 119.225 120.200 -0.032 0.000 2.318 194 E HA 0.003 4.398 4.350 0.076 0.000 0.193 194 E C 0.885 177.525 176.600 0.066 0.000 0.998 194 E CA 0.475 56.895 56.400 0.033 0.000 0.859 194 E CB 0.061 29.765 29.700 0.007 0.000 0.812 194 E HN 0.593 nan 8.360 nan 0.000 0.492 195 N N -0.226 118.512 118.700 0.062 0.000 2.257 195 N HA 0.144 4.930 4.740 0.076 0.000 0.200 195 N C 0.017 175.614 175.510 0.145 0.000 1.163 195 N CA 0.170 53.273 53.050 0.087 0.000 0.891 195 N CB 1.331 39.851 38.487 0.054 0.000 1.067 195 N HN -0.038 nan 8.380 nan 0.000 0.497 196 A N 0.433 123.377 122.820 0.205 0.000 2.344 196 A HA 0.889 5.254 4.320 0.076 0.000 0.307 196 A C -0.867 176.985 177.584 0.447 0.000 1.151 196 A CA -0.475 51.748 52.037 0.310 0.000 0.842 196 A CB 1.381 20.576 19.000 0.325 0.000 1.350 196 A HN 0.093 nan 8.150 nan 0.000 0.459 197 A N -0.409 122.593 122.820 0.304 0.000 2.384 197 A HA 0.771 5.137 4.320 0.076 0.000 0.312 197 A C -1.141 176.333 177.584 -0.182 0.000 1.113 197 A CA -0.509 51.548 52.037 0.034 0.000 0.779 197 A CB 1.166 20.114 19.000 -0.086 0.000 1.307 197 A HN 0.975 nan 8.150 nan 0.000 0.436 198 L N 1.231 122.197 121.223 -0.429 0.000 2.356 198 L HA 0.627 5.012 4.340 0.076 0.000 0.277 198 L C -1.795 175.099 176.870 0.040 0.000 0.996 198 L CA -0.487 54.119 54.840 -0.390 0.000 0.822 198 L CB 1.419 42.964 42.059 -0.857 0.000 1.256 198 L HN 0.690 nan 8.230 nan 0.000 0.413 199 F N 1.776 121.541 119.950 -0.307 0.000 2.469 199 F HA 0.610 5.184 4.527 0.077 0.000 0.332 199 F C 0.900 176.293 175.800 -0.678 0.000 1.103 199 F CA -0.893 56.863 58.000 -0.407 0.000 0.979 199 F CB 2.018 40.876 39.000 -0.237 0.000 1.137 199 F HN 0.377 nan 8.300 nan 0.000 0.463 200 G N 2.975 111.139 108.800 -1.059 0.000 2.477 200 G HA2 0.646 4.651 3.960 0.076 0.000 0.304 200 G HA3 0.646 4.651 3.960 0.076 0.000 0.304 200 G C -1.006 173.579 174.900 -0.524 0.000 1.175 200 G CA -0.586 43.683 45.100 -1.385 0.000 0.907 200 G HN 0.536 nan 8.290 nan 0.000 0.509 201 I N 0.453 120.820 120.570 -0.338 0.000 2.418 201 I HA 0.231 4.447 4.170 0.076 0.000 0.287 201 I C 0.082 176.135 176.117 -0.106 0.000 1.008 201 I CA -0.540 60.652 61.300 -0.179 0.000 1.104 201 I CB 2.078 39.981 38.000 -0.161 0.000 1.264 201 I HN 0.419 nan 8.210 nan 0.000 0.438 202 Q N 5.776 125.533 119.800 -0.071 0.000 2.314 202 Q HA 0.252 4.638 4.340 0.076 0.000 0.258 202 Q C -0.855 175.118 176.000 -0.045 0.000 0.954 202 Q CA -0.167 55.615 55.803 -0.035 0.000 0.890 202 Q CB 1.167 29.889 28.738 -0.025 0.000 1.210 202 Q HN 0.530 nan 8.270 nan 0.000 0.410 203 Q N 1.056 120.846 119.800 -0.017 0.000 3.274 203 Q HA 0.542 4.928 4.340 0.076 0.000 0.303 203 Q C -0.025 175.992 176.000 0.029 0.000 1.005 203 Q CA 0.009 55.807 55.803 -0.009 0.000 0.831 203 Q CB 1.528 30.258 28.738 -0.013 0.000 1.538 203 Q HN 0.952 nan 8.270 nan 0.000 0.481 204 G N -0.056 108.777 108.800 0.055 0.000 2.148 204 G HA2 -0.190 3.816 3.960 0.076 0.000 0.157 204 G HA3 -0.190 3.816 3.960 0.076 0.000 0.157 204 G C 0.349 175.332 174.900 0.138 0.000 1.012 204 G CA 1.036 46.206 45.100 0.117 0.000 0.677 204 G HN 0.775 nan 8.290 nan 0.000 0.506 205 S N -2.228 113.508 115.700 0.060 0.000 3.927 205 S HA -0.380 4.136 4.470 0.076 0.000 0.618 205 S C 1.899 176.416 174.600 -0.138 0.000 2.201 205 S CA 3.545 61.723 58.200 -0.036 0.000 4.160 205 S CB -1.183 61.999 63.200 -0.030 0.000 0.266 205 S HN 2.038 nan 8.310 nan 0.000 0.760 206 V N -0.243 119.425 119.914 -0.411 0.000 3.444 206 V HA 0.546 4.711 4.120 0.076 0.000 0.308 206 V C 0.225 176.184 176.094 -0.226 0.000 1.371 206 V CA 0.192 62.318 62.300 -0.291 0.000 1.141 206 V CB -0.628 31.025 31.823 -0.284 0.000 1.037 206 V HN 0.460 nan 8.190 nan 0.000 0.433 207 F N 1.417 121.465 119.950 0.163 0.000 2.411 207 F HA 0.495 5.067 4.527 0.076 0.000 0.355 207 F C 1.603 177.402 175.800 -0.002 0.000 1.117 207 F CA -0.831 57.208 58.000 0.065 0.000 1.139 207 F CB 1.340 40.356 39.000 0.027 0.000 1.120 207 F HN 0.148 nan 8.300 nan 0.000 0.493 208 E N 2.981 123.102 120.200 -0.132 0.000 2.085 208 E HA -0.276 4.119 4.350 0.076 0.000 0.194 208 E C 1.925 178.424 176.600 -0.167 0.000 0.994 208 E CA 1.859 57.943 56.400 -0.527 0.000 0.801 208 E CB 0.032 29.092 29.700 -1.067 0.000 0.743 208 E HN 0.738 nan 8.360 nan 0.000 0.453 209 N N 0.645 119.299 118.700 -0.077 0.000 2.188 209 N HA -0.181 4.605 4.740 0.076 0.000 0.184 209 N C 1.822 177.338 175.510 0.011 0.000 1.018 209 N CA 0.983 54.010 53.050 -0.038 0.000 0.858 209 N CB -0.405 38.058 38.487 -0.041 0.000 0.989 209 N HN 0.190 nan 8.380 nan 0.000 0.426 210 L N 1.207 122.469 121.223 0.066 0.000 2.056 210 L HA 0.059 4.444 4.340 0.076 0.000 0.207 210 L C 2.688 179.604 176.870 0.077 0.000 1.078 210 L CA 1.163 56.051 54.840 0.080 0.000 0.749 210 L CB -0.862 41.286 42.059 0.148 0.000 0.901 210 L HN 0.108 nan 8.230 nan 0.000 0.433 211 R N -0.558 120.007 120.500 0.108 0.000 2.091 211 R HA -0.209 4.176 4.340 0.076 0.000 0.238 211 R C 2.193 178.533 176.300 0.066 0.000 1.136 211 R CA 1.310 57.477 56.100 0.111 0.000 0.959 211 R CB -0.562 29.873 30.300 0.225 0.000 0.856 211 R HN 0.391 nan 8.270 nan 0.000 0.437 212 Q N 1.059 120.886 119.800 0.044 0.000 2.084 212 Q HA -0.132 4.253 4.340 0.076 0.000 0.202 212 Q C 2.007 178.014 176.000 0.011 0.000 0.978 212 Q CA 1.688 57.501 55.803 0.016 0.000 0.844 212 Q CB -0.077 28.657 28.738 -0.007 0.000 0.898 212 Q HN 0.368 nan 8.270 nan 0.000 0.426 213 Q N -0.719 119.091 119.800 0.015 0.000 2.050 213 Q HA -0.166 4.219 4.340 0.076 0.000 0.202 213 Q C 2.246 178.261 176.000 0.025 0.000 0.980 213 Q CA 1.573 57.385 55.803 0.015 0.000 0.840 213 Q CB -0.370 28.376 28.738 0.014 0.000 0.898 213 Q HN 0.395 nan 8.270 nan 0.000 0.424 214 S N 0.216 115.934 115.700 0.031 0.000 2.359 214 S HA -0.193 4.323 4.470 0.076 0.000 0.224 214 S C 2.022 176.646 174.600 0.040 0.000 1.035 214 S CA 1.192 59.415 58.200 0.037 0.000 1.018 214 S CB -0.231 62.989 63.200 0.032 0.000 0.876 214 S HN 0.454 nan 8.310 nan 0.000 0.448 215 A N 1.678 124.508 122.820 0.017 0.000 1.883 215 A HA -0.154 4.212 4.320 0.076 0.000 0.217 215 A C 1.919 179.495 177.584 -0.014 0.000 1.186 215 A CA 2.035 54.061 52.037 -0.018 0.000 0.624 215 A CB -1.034 17.935 19.000 -0.051 0.000 0.822 215 A HN 0.599 nan 8.150 nan 0.000 0.444 216 D N 0.026 120.425 120.400 -0.002 0.000 2.117 216 D HA -0.055 4.630 4.640 0.076 0.000 0.197 216 D C 2.238 178.562 176.300 0.041 0.000 0.987 216 D CA 1.516 55.519 54.000 0.006 0.000 0.829 216 D CB -0.495 40.308 40.800 0.004 0.000 0.961 216 D HN 0.442 nan 8.370 nan 0.000 0.460 217 A N 0.784 123.640 122.820 0.060 0.000 1.877 217 A HA -0.143 4.222 4.320 0.076 0.000 0.216 217 A C 2.156 179.834 177.584 0.158 0.000 1.186 217 A CA 0.909 52.999 52.037 0.089 0.000 0.620 217 A CB -0.637 18.413 19.000 0.083 0.000 0.822 217 A HN 0.117 nan 8.150 nan 0.000 0.443 218 L N -0.303 121.041 121.223 0.202 0.000 2.017 218 L HA -0.136 4.249 4.340 0.076 0.000 0.208 218 L C 2.993 180.131 176.870 0.446 0.000 1.073 218 L CA 2.031 57.112 54.840 0.401 0.000 0.745 218 L CB -1.186 41.091 42.059 0.362 0.000 0.894 218 L HN 0.407 nan 8.230 nan 0.000 0.432 219 A N -1.011 121.936 122.820 0.211 0.000 1.933 219 A HA -0.247 4.118 4.320 0.076 0.000 0.218 219 A C 2.270 179.917 177.584 0.105 0.000 1.175 219 A CA 1.732 53.838 52.037 0.115 0.000 0.628 219 A CB -0.545 18.427 19.000 -0.046 0.000 0.814 219 A HN 0.437 nan 8.150 nan 0.000 0.444 220 E N 0.469 120.718 120.200 0.082 0.000 2.077 220 E HA -0.155 4.241 4.350 0.076 0.000 0.193 220 E C 1.655 178.269 176.600 0.023 0.000 0.989 220 E CA 1.661 58.089 56.400 0.047 0.000 0.800 220 E CB -0.415 29.312 29.700 0.045 0.000 0.746 220 E HN 0.653 nan 8.360 nan 0.000 0.452 221 I N -0.327 120.264 120.570 0.035 0.000 2.353 221 I HA 0.030 4.245 4.170 0.076 0.000 0.248 221 I C 1.007 176.961 176.117 -0.271 0.000 1.119 221 I CA 0.675 61.916 61.300 -0.099 0.000 1.417 221 I CB -0.472 37.482 38.000 -0.077 0.000 1.078 221 I HN 0.305 nan 8.210 nan 0.000 0.421 222 G N 1.167 109.856 108.800 -0.185 0.000 3.295 222 G HA2 -0.190 3.815 3.960 0.076 0.000 0.686 222 G HA3 -0.190 3.815 3.960 0.076 0.000 0.686 222 G C -0.820 173.727 174.900 -0.588 0.000 0.958 222 G CA -0.769 44.226 45.100 -0.174 0.000 0.787 222 G HN 0.085 nan 8.290 nan 0.000 0.523 223 F N 0.369 120.238 119.950 -0.134 0.000 2.675 223 F HA 0.547 5.120 4.527 0.076 0.000 0.324 223 F C 1.023 176.516 175.800 -0.511 0.000 1.106 223 F CA -0.937 56.804 58.000 -0.432 0.000 0.970 223 F CB 1.402 39.968 39.000 -0.724 0.000 1.385 223 F HN 0.336 nan 8.300 nan 0.000 0.489 224 D N 0.117 120.269 120.400 -0.413 0.000 2.289 224 D HA 0.213 4.898 4.640 0.076 0.000 0.207 224 D C 0.572 176.345 176.300 -0.878 0.000 0.966 224 D CA 0.861 54.465 54.000 -0.661 0.000 0.868 224 D CB 0.481 40.670 40.800 -1.019 0.000 0.943 224 D HN 0.579 nan 8.370 nan 0.000 0.514 225 G N -0.660 107.339 108.800 -1.334 0.000 2.677 225 G HA2 0.467 4.473 3.960 0.076 0.000 0.291 225 G HA3 0.467 4.473 3.960 0.076 0.000 0.291 225 G C -2.040 171.940 174.900 -1.532 0.000 1.435 225 G CA -0.728 43.299 45.100 -1.788 0.000 0.826 225 G HN -0.092 nan 8.290 nan 0.000 0.491 226 Y N 0.041 120.019 120.300 -0.538 0.000 2.361 226 Y HA 0.693 5.288 4.550 0.076 0.000 0.337 226 Y C 0.560 176.406 175.900 -0.090 0.000 0.965 226 Y CA -0.653 57.303 58.100 -0.239 0.000 1.091 226 Y CB 2.349 40.734 38.460 -0.125 0.000 1.182 226 Y HN 0.803 nan 8.280 nan 0.000 0.450 227 A N 2.254 125.085 122.820 0.019 0.000 2.312 227 A HA 0.769 5.134 4.320 0.076 0.000 0.328 227 A C -1.040 176.470 177.584 -0.124 0.000 1.158 227 A CA -0.733 51.270 52.037 -0.056 0.000 0.821 227 A CB 0.818 19.710 19.000 -0.181 0.000 1.170 227 A HN 0.541 nan 8.150 nan 0.000 0.490 228 V N 2.640 122.445 119.914 -0.182 0.000 2.304 228 V HA 0.514 4.679 4.120 0.076 0.000 0.269 228 V C 0.981 176.947 176.094 -0.214 0.000 1.036 228 V CA 0.179 62.383 62.300 -0.159 0.000 0.840 228 V CB 0.557 32.297 31.823 -0.138 0.000 1.036 228 V HN 1.100 nan 8.190 nan 0.000 0.466 229 G N 2.585 111.272 108.800 -0.188 0.000 2.511 229 G HA2 0.543 4.548 3.960 0.076 0.000 0.316 229 G HA3 0.543 4.548 3.960 0.076 0.000 0.316 229 G C 0.865 175.678 174.900 -0.146 0.000 1.210 229 G CA -0.085 44.890 45.100 -0.210 0.000 0.969 229 G HN 1.502 nan 8.290 nan 0.000 0.492 230 G N -1.718 107.003 108.800 -0.131 0.000 2.198 230 G HA2 -0.166 3.840 3.960 0.076 0.000 0.260 230 G HA3 -0.166 3.840 3.960 0.076 0.000 0.260 230 G C 0.530 175.369 174.900 -0.102 0.000 1.025 230 G CA 0.600 45.663 45.100 -0.062 0.000 0.769 230 G HN 0.788 nan 8.290 nan 0.000 0.507 231 L N -0.229 120.918 121.223 -0.127 0.000 2.959 231 L HA 0.703 5.089 4.340 0.076 0.000 0.259 231 L C 1.633 178.434 176.870 -0.115 0.000 1.185 231 L CA 0.817 55.571 54.840 -0.144 0.000 0.998 231 L CB 0.622 42.608 42.059 -0.122 0.000 1.337 231 L HN 0.622 nan 8.230 nan 0.000 0.555 232 A N -0.365 122.411 122.820 -0.073 0.000 2.985 232 A HA 0.494 4.859 4.320 0.076 0.000 0.303 232 A C 0.632 178.232 177.584 0.026 0.000 1.048 232 A CA 0.126 52.153 52.037 -0.017 0.000 1.016 232 A CB -0.296 18.709 19.000 0.008 0.000 1.118 232 A HN 0.072 nan 8.150 nan 0.000 0.529 233 V N -3.511 116.375 119.914 -0.046 0.000 3.043 233 V HA 0.614 4.779 4.120 0.076 0.000 0.357 233 V C 0.964 177.080 176.094 0.037 0.000 1.372 233 V CA 0.364 62.669 62.300 0.009 0.000 1.214 233 V CB -0.660 31.175 31.823 0.021 0.000 1.224 233 V HN 1.403 nan 8.190 nan 0.000 0.507 234 G N 0.565 109.366 108.800 0.001 0.000 2.194 234 G HA2 -0.232 3.774 3.960 0.076 0.000 0.236 234 G HA3 -0.232 3.774 3.960 0.076 0.000 0.236 234 G C 0.221 175.153 174.900 0.053 0.000 0.987 234 G CA 0.191 45.334 45.100 0.072 0.000 0.635 234 G HN 0.976 nan 8.290 nan 0.000 0.520 235 E N 1.621 121.709 120.200 -0.187 0.000 2.392 235 E HA 0.501 4.896 4.350 0.076 0.000 0.256 235 E C 0.849 177.394 176.600 -0.091 0.000 1.145 235 E CA 0.235 56.527 56.400 -0.180 0.000 0.929 235 E CB 0.488 29.864 29.700 -0.541 0.000 0.998 235 E HN 0.748 nan 8.360 nan 0.000 0.442 236 G N 0.049 108.815 108.800 -0.055 0.000 2.537 236 G HA2 -0.011 3.995 3.960 0.076 0.000 0.273 236 G HA3 -0.011 3.995 3.960 0.076 0.000 0.273 236 G C 0.566 175.370 174.900 -0.160 0.000 1.189 236 G CA 0.044 45.096 45.100 -0.079 0.000 0.881 236 G HN 0.747 nan 8.290 nan 0.000 0.535 237 Q N -0.526 119.141 119.800 -0.222 0.000 2.135 237 Q HA -0.167 4.219 4.340 0.076 0.000 0.204 237 Q C 1.518 177.208 176.000 -0.516 0.000 0.981 237 Q CA 1.939 57.472 55.803 -0.450 0.000 0.856 237 Q CB -0.073 28.352 28.738 -0.521 0.000 0.902 237 Q HN 0.640 nan 8.270 nan 0.000 0.425 238 D N 0.376 120.606 120.400 -0.283 0.000 2.104 238 D HA -0.199 4.486 4.640 0.076 0.000 0.194 238 D C 1.772 178.027 176.300 -0.075 0.000 0.994 238 D CA 1.554 55.467 54.000 -0.145 0.000 0.830 238 D CB -0.156 40.605 40.800 -0.065 0.000 0.959 238 D HN 0.330 nan 8.370 nan 0.000 0.452 239 E N 0.423 120.575 120.200 -0.080 0.000 2.106 239 E HA -0.116 4.279 4.350 0.076 0.000 0.192 239 E C 2.087 178.638 176.600 -0.081 0.000 0.984 239 E CA 0.597 56.966 56.400 -0.052 0.000 0.806 239 E CB -0.252 29.421 29.700 -0.045 0.000 0.750 239 E HN 0.236 nan 8.360 nan 0.000 0.458 240 M N -0.775 118.752 119.600 -0.123 0.000 2.086 240 M HA -0.151 4.374 4.480 0.076 0.000 0.261 240 M C 1.328 177.677 176.300 0.081 0.000 1.067 240 M CA 1.467 56.720 55.300 -0.079 0.000 1.116 240 M CB -0.156 32.385 32.600 -0.099 0.000 1.348 240 M HN 0.114 nan 8.290 nan 0.000 0.407 241 F N 0.561 120.469 119.950 -0.070 0.000 2.134 241 F HA -0.151 4.421 4.527 0.075 0.000 0.299 241 F C 2.687 178.417 175.800 -0.117 0.000 1.097 241 F CA 1.517 59.480 58.000 -0.062 0.000 1.264 241 F CB -1.456 37.535 39.000 -0.015 0.000 1.001 241 F HN 0.284 nan 8.300 nan 0.000 0.479 242 R N 0.442 120.998 120.500 0.093 0.000 2.083 242 R HA -0.158 4.228 4.340 0.076 0.000 0.237 242 R C 2.147 178.275 176.300 -0.288 0.000 1.137 242 R CA 1.892 57.987 56.100 -0.009 0.000 0.951 242 R CB -0.504 29.823 30.300 0.046 0.000 0.851 242 R HN 0.135 nan 8.270 nan 0.000 0.434 243 V N 1.364 121.060 119.914 -0.364 0.000 2.343 243 V HA -0.246 3.919 4.120 0.076 0.000 0.247 243 V C 2.397 177.979 176.094 -0.854 0.000 1.051 243 V CA 1.683 63.498 62.300 -0.807 0.000 1.036 243 V CB -0.408 31.192 31.823 -0.370 0.000 0.654 243 V HN 0.354 nan 8.190 nan 0.000 0.451 244 L N -0.288 120.711 121.223 -0.374 0.000 2.083 244 L HA -0.189 4.196 4.340 0.076 0.000 0.209 244 L C 2.450 179.162 176.870 -0.263 0.000 1.083 244 L CA 1.519 56.211 54.840 -0.247 0.000 0.752 244 L CB -0.850 41.166 42.059 -0.073 0.000 0.899 244 L HN 0.350 nan 8.230 nan 0.000 0.433 245 D N 0.479 120.732 120.400 -0.244 0.000 2.133 245 D HA -0.238 4.447 4.640 0.076 0.000 0.192 245 D C 1.859 178.123 176.300 -0.061 0.000 1.001 245 D CA 1.939 55.866 54.000 -0.122 0.000 0.844 245 D CB -0.199 40.577 40.800 -0.040 0.000 0.944 245 D HN 0.504 nan 8.370 nan 0.000 0.447 246 F N -0.520 119.431 119.950 0.002 0.000 2.656 246 F HA 0.367 4.940 4.527 0.077 0.000 0.291 246 F C 2.125 177.909 175.800 -0.027 0.000 1.122 246 F CA -0.149 57.846 58.000 -0.008 0.000 1.427 246 F CB -0.467 38.535 39.000 0.003 0.000 1.125 246 F HN -0.253 nan 8.300 nan 0.000 0.583 247 S N 1.172 116.833 115.700 -0.065 0.000 2.348 247 S HA -0.071 4.445 4.470 0.076 0.000 0.219 247 S C 2.193 176.752 174.600 -0.069 0.000 1.033 247 S CA 1.274 59.483 58.200 0.015 0.000 0.974 247 S CB -0.608 62.519 63.200 -0.121 0.000 0.868 247 S HN 0.245 nan 8.310 nan 0.000 0.459 248 V N 3.009 122.843 119.914 -0.134 0.000 2.392 248 V HA -0.116 4.050 4.120 0.076 0.000 0.249 248 V C -0.866 175.098 176.094 -0.216 0.000 1.059 248 V CA 1.715 63.888 62.300 -0.212 0.000 1.051 248 V CB -1.856 29.868 31.823 -0.166 0.000 0.658 248 V HN 0.343 nan 8.190 nan 0.000 0.455 249 P HA -0.110 nan 4.420 nan 0.000 0.220 249 P C 1.806 179.065 177.300 -0.068 0.000 1.148 249 P CA 1.344 64.412 63.100 -0.054 0.000 0.803 249 P CB -0.122 31.580 31.700 0.003 0.000 0.782 250 M N -1.731 117.829 119.600 -0.066 0.000 2.296 250 M HA -0.050 4.476 4.480 0.076 0.000 0.265 250 M C 0.736 176.947 176.300 -0.148 0.000 1.064 250 M CA 0.982 56.240 55.300 -0.069 0.000 1.109 250 M CB -0.707 31.878 32.600 -0.025 0.000 1.396 250 M HN -0.106 nan 8.290 nan 0.000 0.430 251 L N 0.756 121.838 121.223 -0.236 0.000 2.417 251 L HA 0.245 4.630 4.340 0.076 0.000 0.268 251 L C -2.078 174.624 176.870 -0.281 0.000 1.158 251 L CA -2.202 52.419 54.840 -0.366 0.000 0.819 251 L CB -0.483 41.300 42.059 -0.461 0.000 1.112 251 L HN -0.239 nan 8.230 nan 0.000 0.458 252 P HA -0.097 nan 4.420 nan 0.000 0.261 252 P C 0.216 177.591 177.300 0.126 0.000 1.183 252 P CA 0.263 63.286 63.100 -0.130 0.000 0.761 252 P CB 0.468 32.053 31.700 -0.192 0.000 0.785 253 D N 2.919 123.395 120.400 0.127 0.000 2.178 253 D HA -0.169 4.516 4.640 0.076 0.000 0.202 253 D C 0.692 177.107 176.300 0.191 0.000 0.974 253 D CA 1.098 55.219 54.000 0.201 0.000 0.841 253 D CB 0.105 40.974 40.800 0.116 0.000 0.953 253 D HN 0.417 nan 8.370 nan 0.000 0.478 254 D N -0.111 120.389 120.400 0.166 0.000 2.336 254 D HA -0.029 4.657 4.640 0.076 0.000 0.229 254 D C 0.074 176.591 176.300 0.361 0.000 1.061 254 D CA 0.213 54.325 54.000 0.187 0.000 0.875 254 D CB 0.075 40.949 40.800 0.124 0.000 0.904 254 D HN -0.019 nan 8.370 nan 0.000 0.525 255 K N 0.509 121.112 120.400 0.338 0.000 2.340 255 K HA 0.482 4.848 4.320 0.076 0.000 0.244 255 K C -2.807 173.705 176.600 -0.146 0.000 0.973 255 K CA -2.442 54.002 56.287 0.263 0.000 0.828 255 K CB 1.421 34.104 32.500 0.306 0.000 1.226 255 K HN -0.126 nan 8.250 nan 0.000 0.437 256 P HA 0.054 nan 4.420 nan 0.000 0.269 256 P C -0.840 176.303 177.300 -0.262 0.000 1.209 256 P CA 0.233 62.856 63.100 -0.795 0.000 0.776 256 P CB 0.333 31.630 31.700 -0.672 0.000 0.876 257 H N 1.815 120.816 119.070 -0.115 0.000 2.587 257 H HA 0.291 4.893 4.556 0.076 0.000 0.325 257 H C -0.944 174.383 175.328 -0.002 0.000 1.012 257 H CA -0.391 55.637 56.048 -0.033 0.000 1.213 257 H CB 0.384 30.127 29.762 -0.033 0.000 1.431 257 H HN 0.377 nan 8.280 nan 0.000 0.492 258 Y N 4.414 124.719 120.300 0.007 0.000 2.345 258 Y HA 0.307 4.903 4.550 0.077 0.000 0.331 258 Y C -1.343 174.475 175.900 -0.137 0.000 0.959 258 Y CA -1.642 56.410 58.100 -0.080 0.000 1.204 258 Y CB 0.696 39.203 38.460 0.079 0.000 1.135 258 Y HN 0.472 nan 8.280 nan 0.000 0.477 259 L N 7.845 128.977 121.223 -0.152 0.000 2.282 259 L HA 0.404 4.789 4.340 0.076 0.000 0.287 259 L C -0.515 176.195 176.870 -0.267 0.000 1.075 259 L CA -0.142 54.555 54.840 -0.238 0.000 0.839 259 L CB -0.024 41.943 42.059 -0.154 0.000 1.219 259 L HN 0.712 nan 8.230 nan 0.000 0.434 260 M N 4.411 123.670 119.600 -0.569 0.000 2.238 260 M HA 0.231 4.756 4.480 0.076 0.000 0.347 260 M C 1.497 177.677 176.300 -0.200 0.000 1.173 260 M CA 0.782 55.757 55.300 -0.541 0.000 1.147 260 M CB 0.448 32.629 32.600 -0.699 0.000 1.547 260 M HN 0.850 nan 8.290 nan 0.000 0.455 261 G N 2.121 110.877 108.800 -0.073 0.000 2.186 261 G HA2 -0.215 3.791 3.960 0.076 0.000 0.266 261 G HA3 -0.215 3.791 3.960 0.076 0.000 0.266 261 G C -0.087 174.874 174.900 0.101 0.000 0.982 261 G CA 0.064 45.165 45.100 0.002 0.000 0.670 261 G HN 0.575 nan 8.290 nan 0.000 0.533 262 V N 0.533 120.557 119.914 0.183 0.000 2.370 262 V HA 0.783 4.949 4.120 0.076 0.000 0.279 262 V C 0.887 177.221 176.094 0.400 0.000 1.029 262 V CA 0.410 62.872 62.300 0.269 0.000 0.870 262 V CB 1.163 33.165 31.823 0.298 0.000 0.984 262 V HN 0.801 nan 8.190 nan 0.000 0.451 263 G N 3.285 112.258 108.800 0.289 0.000 3.021 263 G HA2 0.695 4.700 3.960 0.076 0.000 0.290 263 G HA3 0.695 4.700 3.960 0.076 0.000 0.290 263 G C -0.767 174.224 174.900 0.152 0.000 1.291 263 G CA -0.874 44.394 45.100 0.280 0.000 0.834 263 G HN 0.655 nan 8.290 nan 0.000 0.564 264 K N -0.383 120.082 120.400 0.108 0.000 4.097 264 K HA -0.112 4.254 4.320 0.076 0.000 0.961 264 K C -2.294 174.211 176.600 -0.159 0.000 1.653 264 K CA 0.216 56.515 56.287 0.020 0.000 1.295 264 K CB 0.012 32.594 32.500 0.136 0.000 3.097 264 K HN 0.219 nan 8.250 nan 0.000 0.153 265 P HA -0.313 nan 4.420 nan 0.000 0.219 265 P C 0.869 178.018 177.300 -0.252 0.000 1.159 265 P CA 2.256 65.055 63.100 -0.501 0.000 0.944 265 P CB -0.012 31.397 31.700 -0.485 0.000 0.792 266 D N -1.525 118.879 120.400 0.007 0.000 2.218 266 D HA -0.193 4.492 4.640 0.076 0.000 0.204 266 D C 1.191 177.657 176.300 0.275 0.000 0.976 266 D CA 1.211 55.385 54.000 0.290 0.000 0.853 266 D CB -0.868 40.255 40.800 0.538 0.000 0.939 266 D HN 0.168 nan 8.370 nan 0.000 0.481 267 D N 0.997 121.507 120.400 0.183 0.000 2.097 267 D HA -0.020 4.665 4.640 0.076 0.000 0.197 267 D C 2.427 178.859 176.300 0.219 0.000 0.984 267 D CA 0.421 54.578 54.000 0.260 0.000 0.826 267 D CB -0.210 40.688 40.800 0.164 0.000 0.973 267 D HN 0.330 nan 8.370 nan 0.000 0.460 268 I N 0.487 120.997 120.570 -0.099 0.000 2.127 268 I HA -0.245 3.970 4.170 0.076 0.000 0.241 268 I C 2.416 178.419 176.117 -0.190 0.000 1.075 268 I CA 0.692 61.695 61.300 -0.496 0.000 1.334 268 I CB -0.216 37.270 38.000 -0.856 0.000 1.040 268 I HN -0.106 nan 8.210 nan 0.000 0.405 269 V N 1.082 120.927 119.914 -0.114 0.000 2.332 269 V HA -0.252 3.913 4.120 0.076 0.000 0.248 269 V C 2.576 178.758 176.094 0.146 0.000 1.055 269 V CA 2.256 64.588 62.300 0.052 0.000 1.038 269 V CB -1.496 30.285 31.823 -0.070 0.000 0.651 269 V HN 0.603 nan 8.190 nan 0.000 0.450 270 G N -0.623 108.241 108.800 0.107 0.000 2.422 270 G HA2 -0.163 3.842 3.960 0.076 0.000 0.218 270 G HA3 -0.163 3.842 3.960 0.076 0.000 0.218 270 G C 1.718 176.411 174.900 -0.346 0.000 1.146 270 G CA 0.981 45.929 45.100 -0.254 0.000 0.769 270 G HN 0.620 nan 8.290 nan 0.000 0.547 271 A N 0.022 122.865 122.820 0.038 0.000 1.968 271 A HA 0.191 4.556 4.320 0.076 0.000 0.217 271 A C 2.553 180.278 177.584 0.235 0.000 1.169 271 A CA 1.490 53.640 52.037 0.189 0.000 0.638 271 A CB -0.411 18.914 19.000 0.542 0.000 0.812 271 A HN 0.221 nan 8.150 nan 0.000 0.446 272 V N 0.306 120.414 119.914 0.323 0.000 2.358 272 V HA -0.251 3.914 4.120 0.076 0.000 0.246 272 V C 2.273 178.473 176.094 0.176 0.000 1.047 272 V CA 2.174 64.616 62.300 0.237 0.000 1.035 272 V CB -0.806 31.104 31.823 0.145 0.000 0.658 272 V HN 0.635 nan 8.190 nan 0.000 0.452 273 E N -0.161 120.206 120.200 0.280 0.000 2.267 273 E HA -0.177 4.219 4.350 0.076 0.000 0.197 273 E C 1.853 178.508 176.600 0.091 0.000 0.998 273 E CA 0.756 57.325 56.400 0.280 0.000 0.830 273 E CB -0.079 29.705 29.700 0.139 0.000 0.751 273 E HN 0.544 nan 8.360 nan 0.000 0.491 274 R N -0.821 119.692 120.500 0.022 0.000 2.507 274 R HA 0.157 4.543 4.340 0.076 0.000 0.298 274 R C 0.666 176.986 176.300 0.033 0.000 0.999 274 R CA 0.408 56.499 56.100 -0.014 0.000 1.082 274 R CB 1.069 31.307 30.300 -0.105 0.000 1.246 274 R HN 0.175 nan 8.270 nan 0.000 0.553 275 G N 0.921 109.770 108.800 0.082 0.000 2.141 275 G HA2 -0.197 3.808 3.960 0.076 0.000 0.231 275 G HA3 -0.197 3.808 3.960 0.076 0.000 0.231 275 G C 0.074 175.089 174.900 0.192 0.000 0.984 275 G CA -0.556 44.629 45.100 0.142 0.000 0.660 275 G HN 0.124 nan 8.290 nan 0.000 0.525 276 I N 1.421 122.058 120.570 0.111 0.000 2.474 276 I HA 0.309 4.524 4.170 0.076 0.000 0.287 276 I C 0.528 176.632 176.117 -0.022 0.000 1.048 276 I CA -0.256 61.050 61.300 0.009 0.000 1.383 276 I CB 1.215 39.120 38.000 -0.157 0.000 1.412 276 I HN 0.048 nan 8.210 nan 0.000 0.531 277 D N 4.869 125.215 120.400 -0.090 0.000 2.454 277 D HA 0.202 4.887 4.640 0.076 0.000 0.214 277 D C 0.268 176.520 176.300 -0.080 0.000 1.088 277 D CA 0.700 54.668 54.000 -0.052 0.000 0.855 277 D CB 1.047 41.787 40.800 -0.100 0.000 1.025 277 D HN 0.401 nan 8.370 nan 0.000 0.502 278 M N 0.257 119.707 119.600 -0.249 0.000 2.446 278 M HA 0.439 4.964 4.480 0.076 0.000 0.294 278 M C -1.469 174.625 176.300 -0.343 0.000 1.158 278 M CA -0.570 54.614 55.300 -0.193 0.000 0.899 278 M CB 2.906 35.371 32.600 -0.224 0.000 1.687 278 M HN -0.306 nan 8.290 nan 0.000 0.455 279 F N 0.190 120.219 119.950 0.132 0.000 2.613 279 F HA 0.649 5.221 4.527 0.075 0.000 0.314 279 F C -0.857 174.945 175.800 0.003 0.000 1.075 279 F CA -0.744 57.396 58.000 0.234 0.000 0.945 279 F CB 2.109 41.339 39.000 0.384 0.000 1.310 279 F HN 0.638 nan 8.300 nan 0.000 0.467 280 D N -0.378 120.194 120.400 0.287 0.000 2.803 280 D HA 0.583 5.268 4.640 0.076 0.000 0.218 280 D C -1.698 174.704 176.300 0.169 0.000 1.245 280 D CA -0.424 53.534 54.000 -0.070 0.000 0.821 280 D CB 1.967 42.740 40.800 -0.045 0.000 1.626 280 D HN 0.830 nan 8.370 nan 0.000 0.487 281 C N 2.296 121.682 119.300 0.144 0.000 3.283 281 C HA 0.480 4.985 4.460 0.076 0.000 0.359 281 C C 0.823 175.889 174.990 0.126 0.000 1.160 281 C CA -0.054 59.085 59.018 0.201 0.000 1.232 281 C CB 1.035 28.962 27.740 0.313 0.000 1.571 281 C HN 0.932 nan 8.230 nan 0.000 0.522 282 V N 3.170 123.131 119.914 0.078 0.000 3.235 282 V HA 0.099 4.264 4.120 0.076 0.000 0.259 282 V C 1.789 177.912 176.094 0.048 0.000 1.133 282 V CA 1.532 63.857 62.300 0.042 0.000 1.128 282 V CB -0.802 31.041 31.823 0.034 0.000 0.757 282 V HN 0.873 nan 8.190 nan 0.000 0.469 283 L N 1.530 122.800 121.223 0.079 0.000 2.034 283 L HA -0.092 4.293 4.340 0.076 0.000 0.217 283 L C 0.117 177.077 176.870 0.150 0.000 1.077 283 L CA 2.914 57.837 54.840 0.138 0.000 0.769 283 L CB -1.669 40.508 42.059 0.197 0.000 0.890 283 L HN 0.291 nan 8.230 nan 0.000 0.435 284 P HA -0.160 nan 4.420 nan 0.000 0.214 284 P C 1.667 178.996 177.300 0.049 0.000 1.163 284 P CA 2.690 65.734 63.100 -0.093 0.000 0.889 284 P CB -0.360 30.991 31.700 -0.582 0.000 0.790 285 T N -1.195 113.361 114.554 0.004 0.000 2.732 285 T HA -0.138 4.257 4.350 0.076 0.000 0.261 285 T C 1.848 176.557 174.700 0.015 0.000 1.040 285 T CA 1.291 63.396 62.100 0.007 0.000 1.145 285 T CB -0.979 67.879 68.868 -0.017 0.000 0.866 285 T HN 0.099 nan 8.240 nan 0.000 0.427 286 R N 2.185 122.698 120.500 0.022 0.000 2.083 286 R HA 0.047 4.432 4.340 0.076 0.000 0.237 286 R C 2.429 178.741 176.300 0.020 0.000 1.137 286 R CA 2.057 58.169 56.100 0.019 0.000 0.951 286 R CB -1.361 28.957 30.300 0.031 0.000 0.851 286 R HN 0.330 nan 8.270 nan 0.000 0.434 287 S N 0.318 116.049 115.700 0.052 0.000 2.382 287 S HA -0.040 4.476 4.470 0.076 0.000 0.228 287 S C 2.006 176.583 174.600 -0.037 0.000 1.027 287 S CA 1.163 59.371 58.200 0.013 0.000 0.991 287 S CB -0.826 62.401 63.200 0.046 0.000 0.823 287 S HN 0.709 nan 8.310 nan 0.000 0.469 288 G N 2.157 110.956 108.800 -0.001 0.000 2.514 288 G HA2 -0.246 3.759 3.960 0.076 0.000 0.217 288 G HA3 -0.246 3.759 3.960 0.076 0.000 0.217 288 G C 1.413 176.282 174.900 -0.052 0.000 1.198 288 G CA 0.601 45.688 45.100 -0.022 0.000 0.780 288 G HN 0.438 nan 8.290 nan 0.000 0.565 289 R N 0.237 120.711 120.500 -0.043 0.000 2.152 289 R HA -0.071 4.315 4.340 0.076 0.000 0.232 289 R C 2.211 178.472 176.300 -0.066 0.000 1.117 289 R CA 1.175 57.240 56.100 -0.058 0.000 0.981 289 R CB -0.334 29.938 30.300 -0.047 0.000 0.870 289 R HN 0.439 nan 8.270 nan 0.000 0.451 290 N N -0.054 118.612 118.700 -0.057 0.000 2.494 290 N HA -0.069 4.716 4.740 0.076 0.000 0.182 290 N C 0.913 176.377 175.510 -0.078 0.000 1.076 290 N CA 1.227 54.242 53.050 -0.058 0.000 0.908 290 N CB 0.430 38.892 38.487 -0.042 0.000 0.967 290 N HN 0.301 nan 8.380 nan 0.000 0.449 291 G N -0.644 108.099 108.800 -0.096 0.000 2.179 291 G HA2 -0.271 3.734 3.960 0.076 0.000 0.220 291 G HA3 -0.271 3.734 3.960 0.076 0.000 0.220 291 G C -0.206 174.606 174.900 -0.147 0.000 0.990 291 G CA 0.143 45.174 45.100 -0.115 0.000 0.646 291 G HN 0.592 nan 8.290 nan 0.000 0.517 292 Q N 0.624 120.320 119.800 -0.175 0.000 2.279 292 Q HA 0.672 5.057 4.340 0.076 0.000 0.256 292 Q C -0.045 175.728 176.000 -0.379 0.000 0.937 292 Q CA 0.199 55.830 55.803 -0.287 0.000 0.933 292 Q CB 0.983 29.524 28.738 -0.328 0.000 1.189 292 Q HN 0.889 nan 8.270 nan 0.000 0.417 293 A N 4.417 126.985 122.820 -0.420 0.000 2.330 293 A HA 0.594 4.960 4.320 0.076 0.000 0.313 293 A C -1.391 175.905 177.584 -0.480 0.000 1.124 293 A CA -0.622 51.209 52.037 -0.343 0.000 0.774 293 A CB 0.572 19.404 19.000 -0.280 0.000 1.198 293 A HN 0.725 nan 8.150 nan 0.000 0.465 294 F N 1.773 121.588 119.950 -0.225 0.000 2.412 294 F HA 0.550 5.121 4.527 0.072 0.000 0.348 294 F C 1.321 176.566 175.800 -0.924 0.000 1.102 294 F CA 0.561 58.206 58.000 -0.591 0.000 1.196 294 F CB 1.848 40.380 39.000 -0.780 0.000 1.144 294 F HN 0.650 nan 8.300 nan 0.000 0.541 295 T N -1.631 112.559 114.554 -0.607 0.000 2.865 295 T HA 0.265 4.660 4.350 0.076 0.000 0.294 295 T C 0.131 174.761 174.700 -0.116 0.000 1.119 295 T CA -0.902 60.958 62.100 -0.399 0.000 1.007 295 T CB 0.758 69.552 68.868 -0.123 0.000 1.225 295 T HN 0.579 nan 8.240 nan 0.000 0.515 296 W N 0.248 121.782 121.300 0.390 0.000 2.611 296 W HA 0.136 4.841 4.660 0.075 0.000 0.251 296 W C 1.134 177.754 176.519 0.168 0.000 1.265 296 W CA 0.075 57.677 57.345 0.428 0.000 1.295 296 W CB 0.107 29.774 29.460 0.346 0.000 1.129 296 W HN 0.644 nan 8.180 nan 0.000 0.630 297 D N -0.304 120.203 120.400 0.178 0.000 2.358 297 D HA 0.264 4.950 4.640 0.076 0.000 0.224 297 D C 1.084 177.213 176.300 -0.286 0.000 1.123 297 D CA 0.876 54.866 54.000 -0.017 0.000 0.833 297 D CB 0.105 40.918 40.800 0.023 0.000 0.946 297 D HN 0.102 nan 8.370 nan 0.000 0.505 298 G N 2.326 110.776 108.800 -0.583 0.000 2.661 298 G HA2 -0.159 3.846 3.960 0.076 0.000 0.685 298 G HA3 -0.159 3.846 3.960 0.076 0.000 0.685 298 G C -2.989 171.565 174.900 -0.577 0.000 1.298 298 G CA -1.107 43.300 45.100 -1.155 0.000 0.855 298 G HN -0.094 nan 8.290 nan 0.000 0.560 299 P HA 0.603 nan 4.420 nan 0.000 0.277 299 P C 0.030 177.172 177.300 -0.263 0.000 1.240 299 P CA -0.204 62.685 63.100 -0.351 0.000 0.798 299 P CB 1.076 32.578 31.700 -0.331 0.000 0.979 300 I N -1.771 118.640 120.570 -0.265 0.000 2.769 300 I HA 0.537 4.753 4.170 0.076 0.000 0.298 300 I C -0.715 175.312 176.117 -0.150 0.000 1.128 300 I CA -1.143 60.078 61.300 -0.132 0.000 1.031 300 I CB 2.438 40.361 38.000 -0.128 0.000 1.235 300 I HN 0.065 nan 8.210 nan 0.000 0.423 301 N N 3.851 122.556 118.700 0.008 0.000 2.527 301 N HA 0.227 5.012 4.740 0.076 0.000 0.236 301 N C 0.421 175.985 175.510 0.089 0.000 0.999 301 N CA -0.346 52.703 53.050 -0.002 0.000 0.935 301 N CB 1.338 39.844 38.487 0.032 0.000 1.132 301 N HN 0.860 nan 8.380 nan 0.000 0.511 302 I N 4.155 124.662 120.570 -0.105 0.000 2.530 302 I HA -0.158 4.057 4.170 0.076 0.000 0.257 302 I C 1.889 178.147 176.117 0.236 0.000 1.179 302 I CA 1.222 62.446 61.300 -0.127 0.000 1.440 302 I CB 0.106 37.973 38.000 -0.222 0.000 1.087 302 I HN 0.482 nan 8.210 nan 0.000 0.440 303 R N 0.189 120.770 120.500 0.135 0.000 2.235 303 R HA -0.040 4.345 4.340 0.076 0.000 0.213 303 R C 0.984 177.446 176.300 0.269 0.000 1.059 303 R CA 0.016 56.168 56.100 0.087 0.000 0.997 303 R CB -0.632 29.650 30.300 -0.030 0.000 0.884 303 R HN 0.390 nan 8.270 nan 0.000 0.462 304 N N 1.223 120.117 118.700 0.323 0.000 2.412 304 N HA -0.076 4.710 4.740 0.076 0.000 0.254 304 N C 0.820 176.442 175.510 0.186 0.000 1.232 304 N CA 0.395 53.566 53.050 0.201 0.000 0.880 304 N CB 1.124 39.673 38.487 0.102 0.000 1.076 304 N HN 0.097 nan 8.380 nan 0.000 0.458 305 A N 4.973 127.841 122.820 0.080 0.000 2.032 305 A HA -0.227 4.138 4.320 0.076 0.000 0.221 305 A C 1.966 179.439 177.584 -0.185 0.000 1.165 305 A CA 1.723 53.763 52.037 0.005 0.000 0.645 305 A CB -0.420 18.577 19.000 -0.005 0.000 0.807 305 A HN 0.918 nan 8.150 nan 0.000 0.453 306 R N -2.014 118.296 120.500 -0.316 0.000 2.293 306 R HA -0.035 4.351 4.340 0.076 0.000 0.219 306 R C 0.556 176.516 176.300 -0.567 0.000 1.091 306 R CA 1.495 57.309 56.100 -0.477 0.000 1.004 306 R CB -0.497 29.425 30.300 -0.630 0.000 0.865 306 R HN 0.429 nan 8.270 nan 0.000 0.469 307 F N 1.164 120.988 119.950 -0.211 0.000 2.678 307 F HA 0.206 4.781 4.527 0.080 0.000 0.305 307 F C 2.124 177.652 175.800 -0.454 0.000 1.090 307 F CA -0.033 57.821 58.000 -0.244 0.000 1.272 307 F CB 0.468 39.393 39.000 -0.125 0.000 1.060 307 F HN 0.091 nan 8.300 nan 0.000 0.576 308 S N 0.234 115.601 115.700 -0.554 0.000 2.419 308 S HA -0.200 4.316 4.470 0.076 0.000 0.235 308 S C 1.074 175.597 174.600 -0.129 0.000 1.019 308 S CA 1.570 59.460 58.200 -0.515 0.000 0.982 308 S CB -0.394 62.642 63.200 -0.274 0.000 0.789 308 S HN 0.576 nan 8.310 nan 0.000 0.490 309 E N 0.491 120.645 120.200 -0.076 0.000 2.812 309 E HA 0.210 4.605 4.350 0.076 0.000 0.211 309 E C -1.084 175.527 176.600 0.020 0.000 0.986 309 E CA -0.302 56.092 56.400 -0.009 0.000 1.119 309 E CB 0.333 30.023 29.700 -0.016 0.000 1.046 309 E HN 0.321 nan 8.360 nan 0.000 0.474 310 D N 1.504 121.934 120.400 0.050 0.000 2.352 310 D HA 0.088 4.774 4.640 0.076 0.000 0.245 310 D C 0.805 177.159 176.300 0.091 0.000 1.224 310 D CA -0.057 53.998 54.000 0.093 0.000 0.879 310 D CB 0.932 41.858 40.800 0.210 0.000 1.057 310 D HN 0.190 nan 8.370 nan 0.000 0.491 311 L N 3.019 124.282 121.223 0.068 0.000 2.552 311 L HA 0.022 4.408 4.340 0.076 0.000 0.227 311 L C 1.249 178.157 176.870 0.063 0.000 1.146 311 L CA 0.419 55.298 54.840 0.064 0.000 0.858 311 L CB -0.067 42.017 42.059 0.042 0.000 0.969 311 L HN 0.134 nan 8.230 nan 0.000 0.451 312 K N 1.149 121.588 120.400 0.065 0.000 2.219 312 K HA 0.174 4.540 4.320 0.076 0.000 0.258 312 K C -2.156 174.474 176.600 0.050 0.000 1.008 312 K CA -1.677 54.645 56.287 0.058 0.000 0.928 312 K CB 0.088 32.626 32.500 0.063 0.000 0.983 312 K HN -0.155 nan 8.250 nan 0.000 0.484 313 P HA -0.031 nan 4.420 nan 0.000 0.274 313 P C 0.668 177.945 177.300 -0.037 0.000 1.256 313 P CA -0.455 62.665 63.100 0.034 0.000 0.795 313 P CB 0.540 32.278 31.700 0.063 0.000 1.038 314 L N -0.081 121.061 121.223 -0.135 0.000 2.010 314 L HA -0.135 4.250 4.340 0.076 0.000 0.219 314 L C 1.166 177.911 176.870 -0.207 0.000 1.077 314 L CA 2.025 56.673 54.840 -0.320 0.000 0.773 314 L CB -1.215 40.408 42.059 -0.728 0.000 0.892 314 L HN 0.557 nan 8.230 nan 0.000 0.436 315 D N -2.382 117.980 120.400 -0.062 0.000 2.780 315 D HA 0.099 4.784 4.640 0.076 0.000 0.242 315 D C 0.896 177.309 176.300 0.187 0.000 1.135 315 D CA 0.535 54.606 54.000 0.119 0.000 0.859 315 D CB 1.964 42.930 40.800 0.277 0.000 1.530 315 D HN 0.099 nan 8.370 nan 0.000 0.493 316 S N 2.666 118.480 115.700 0.190 0.000 2.442 316 S HA -0.141 4.375 4.470 0.076 0.000 0.236 316 S C 1.081 175.805 174.600 0.207 0.000 1.007 316 S CA 1.024 59.326 58.200 0.171 0.000 0.965 316 S CB -0.002 63.283 63.200 0.142 0.000 0.773 316 S HN 0.613 nan 8.310 nan 0.000 0.504 317 E N -0.407 119.978 120.200 0.307 0.000 2.413 317 E HA 0.218 4.614 4.350 0.076 0.000 0.203 317 E C 0.565 177.393 176.600 0.380 0.000 0.957 317 E CA -0.244 56.336 56.400 0.301 0.000 0.950 317 E CB 0.479 30.342 29.700 0.272 0.000 0.957 317 E HN 0.500 nan 8.360 nan 0.000 0.497 318 C N 3.435 123.025 119.300 0.484 0.000 2.502 318 C HA -0.071 4.434 4.460 0.076 0.000 0.404 318 C C 1.601 176.827 174.990 0.394 0.000 1.409 318 C CA 0.215 59.533 59.018 0.499 0.000 1.648 318 C CB -0.173 27.878 27.740 0.519 0.000 2.571 318 C HN 0.527 nan 8.230 nan 0.000 0.601 319 H N 4.528 123.736 119.070 0.229 0.000 2.594 319 H HA 0.167 4.773 4.556 0.084 0.000 0.279 319 H C 0.939 176.362 175.328 0.158 0.000 1.042 319 H CA 0.218 56.364 56.048 0.163 0.000 1.177 319 H CB -1.513 28.324 29.762 0.125 0.000 1.524 319 H HN 0.837 nan 8.280 nan 0.000 0.537 320 C N 0.487 119.724 119.300 -0.105 0.000 2.727 320 C HA 0.602 5.107 4.460 0.076 0.000 0.401 320 C C 2.276 177.299 174.990 0.055 0.000 1.294 320 C CA 0.181 59.145 59.018 -0.090 0.000 2.134 320 C CB 0.423 28.196 27.740 0.055 0.000 2.724 320 C HN 0.576 nan 8.230 nan 0.000 0.677 321 A N 2.566 125.430 122.820 0.074 0.000 1.940 321 A HA -0.055 4.310 4.320 0.076 0.000 0.219 321 A C 2.123 179.838 177.584 0.218 0.000 1.176 321 A CA 2.331 54.441 52.037 0.123 0.000 0.631 321 A CB -0.974 18.117 19.000 0.151 0.000 0.814 321 A HN 1.095 nan 8.150 nan 0.000 0.446 322 V N -0.947 119.161 119.914 0.324 0.000 2.295 322 V HA -0.324 3.842 4.120 0.076 0.000 0.246 322 V C 2.510 178.812 176.094 0.346 0.000 1.049 322 V CA 2.076 64.669 62.300 0.489 0.000 1.024 322 V CB -1.164 30.873 31.823 0.357 0.000 0.648 322 V HN 0.694 nan 8.190 nan 0.000 0.447 323 C N -0.356 119.082 119.300 0.230 0.000 2.456 323 C HA -0.075 4.430 4.460 0.076 0.000 0.279 323 C C 2.667 177.716 174.990 0.097 0.000 1.427 323 C CA 0.451 59.564 59.018 0.158 0.000 1.778 323 C CB -1.266 26.584 27.740 0.183 0.000 1.842 323 C HN 0.614 nan 8.230 nan 0.000 0.531 324 Q N 0.257 120.094 119.800 0.062 0.000 2.302 324 Q HA -0.025 4.361 4.340 0.076 0.000 0.202 324 Q C 1.945 177.862 176.000 -0.139 0.000 0.936 324 Q CA 0.908 56.703 55.803 -0.014 0.000 0.886 324 Q CB 0.140 28.870 28.738 -0.013 0.000 0.986 324 Q HN 0.683 nan 8.270 nan 0.000 0.487 325 K N -1.258 118.977 120.400 -0.274 0.000 2.329 325 K HA 0.091 4.457 4.320 0.076 0.000 0.198 325 K C 0.273 176.448 176.600 -0.709 0.000 1.085 325 K CA 0.213 56.081 56.287 -0.699 0.000 0.961 325 K CB 0.756 32.360 32.500 -1.493 0.000 0.971 325 K HN 0.006 nan 8.250 nan 0.000 0.502 326 W N 2.100 123.432 121.300 0.055 0.000 2.706 326 W HA 0.329 5.007 4.660 0.030 0.000 0.346 326 W C 0.284 176.851 176.519 0.081 0.000 1.071 326 W CA -0.992 56.404 57.345 0.085 0.000 1.206 326 W CB 1.425 31.007 29.460 0.204 0.000 1.413 326 W HN -0.077 nan 8.180 nan 0.000 0.542 327 S N 0.834 116.729 115.700 0.325 0.000 2.672 327 S HA 0.413 4.929 4.470 0.076 0.000 0.276 327 S C 0.966 175.683 174.600 0.195 0.000 1.207 327 S CA -0.599 57.722 58.200 0.203 0.000 1.002 327 S CB 1.998 65.293 63.200 0.158 0.000 0.998 327 S HN 0.486 nan 8.310 nan 0.000 0.542 328 R N 0.547 121.104 120.500 0.094 0.000 2.096 328 R HA -0.063 4.322 4.340 0.076 0.000 0.235 328 R C 2.524 178.899 176.300 0.124 0.000 1.127 328 R CA 1.352 57.464 56.100 0.020 0.000 0.968 328 R CB -0.983 29.276 30.300 -0.067 0.000 0.861 328 R HN 0.818 nan 8.270 nan 0.000 0.440 329 A N 0.479 123.398 122.820 0.166 0.000 1.908 329 A HA -0.231 4.135 4.320 0.076 0.000 0.218 329 A C 1.962 179.729 177.584 0.305 0.000 1.181 329 A CA 1.282 53.435 52.037 0.194 0.000 0.627 329 A CB -0.643 18.444 19.000 0.144 0.000 0.818 329 A HN 0.431 nan 8.150 nan 0.000 0.445 330 Y N 0.375 120.777 120.300 0.170 0.000 2.184 330 Y HA -0.083 4.507 4.550 0.067 0.000 0.290 330 Y C 1.983 177.980 175.900 0.161 0.000 1.129 330 Y CA 1.383 59.599 58.100 0.193 0.000 1.144 330 Y CB -0.325 38.262 38.460 0.212 0.000 0.995 330 Y HN 0.254 nan 8.280 nan 0.000 0.513 331 I N -0.407 120.180 120.570 0.028 0.000 2.361 331 I HA -0.318 3.897 4.170 0.076 0.000 0.251 331 I C 2.393 178.446 176.117 -0.106 0.000 1.133 331 I CA 1.758 62.967 61.300 -0.153 0.000 1.413 331 I CB -0.568 37.381 38.000 -0.084 0.000 1.073 331 I HN 0.315 nan 8.210 nan 0.000 0.424 332 H N 0.435 119.469 119.070 -0.059 0.000 2.319 332 H HA -0.299 4.302 4.556 0.075 0.000 0.299 332 H C 2.389 177.700 175.328 -0.027 0.000 1.092 332 H CA 2.474 58.514 56.048 -0.015 0.000 1.302 332 H CB -0.207 29.609 29.762 0.089 0.000 1.373 332 H HN 0.404 nan 8.280 nan 0.000 0.497 333 H N 0.003 119.069 119.070 -0.006 0.000 2.290 333 H HA -0.102 4.499 4.556 0.074 0.000 0.298 333 H C 2.247 177.449 175.328 -0.210 0.000 1.087 333 H CA 2.206 58.204 56.048 -0.082 0.000 1.291 333 H CB -0.515 29.264 29.762 0.028 0.000 1.369 333 H HN 0.413 nan 8.280 nan 0.000 0.492 334 L N -0.128 120.734 121.223 -0.601 0.000 2.012 334 L HA -0.181 4.204 4.340 0.076 0.000 0.210 334 L C 2.459 179.069 176.870 -0.434 0.000 1.073 334 L CA 1.008 55.477 54.840 -0.620 0.000 0.748 334 L CB -0.445 41.267 42.059 -0.579 0.000 0.891 334 L HN 0.367 nan 8.230 nan 0.000 0.431 335 I N -0.045 120.318 120.570 -0.345 0.000 2.226 335 I HA -0.246 3.969 4.170 0.076 0.000 0.245 335 I C 2.637 178.597 176.117 -0.262 0.000 1.100 335 I CA 1.568 62.710 61.300 -0.264 0.000 1.374 335 I CB -1.004 36.865 38.000 -0.218 0.000 1.057 335 I HN 0.294 nan 8.210 nan 0.000 0.413 336 R N 0.610 120.917 120.500 -0.321 0.000 2.189 336 R HA -0.008 4.377 4.340 0.076 0.000 0.223 336 R C 2.002 178.166 176.300 -0.227 0.000 1.092 336 R CA 1.113 57.051 56.100 -0.269 0.000 0.989 336 R CB -0.179 29.926 30.300 -0.325 0.000 0.876 336 R HN 0.320 nan 8.270 nan 0.000 0.457 337 A N 0.064 122.700 122.820 -0.305 0.000 2.251 337 A HA 0.232 4.598 4.320 0.076 0.000 0.209 337 A C 1.334 178.801 177.584 -0.195 0.000 1.187 337 A CA 0.585 52.466 52.037 -0.259 0.000 0.823 337 A CB 0.006 18.759 19.000 -0.411 0.000 0.846 337 A HN 0.385 nan 8.150 nan 0.000 0.486 338 G N -0.229 108.456 108.800 -0.192 0.000 2.176 338 G HA2 -0.215 3.791 3.960 0.076 0.000 0.252 338 G HA3 -0.215 3.791 3.960 0.076 0.000 0.252 338 G C -0.231 174.582 174.900 -0.146 0.000 1.024 338 G CA 0.283 45.296 45.100 -0.145 0.000 0.755 338 G HN 0.477 nan 8.290 nan 0.000 0.507 339 E N -0.438 119.646 120.200 -0.194 0.000 2.289 339 E HA 0.343 4.738 4.350 0.076 0.000 0.278 339 E C 1.837 178.341 176.600 -0.159 0.000 1.032 339 E CA -0.603 55.692 56.400 -0.175 0.000 0.854 339 E CB 0.728 30.292 29.700 -0.226 0.000 1.046 339 E HN 0.317 nan 8.360 nan 0.000 0.409 340 I N 2.391 122.891 120.570 -0.118 0.000 2.248 340 I HA -0.326 3.889 4.170 0.076 0.000 0.248 340 I C 2.210 178.251 176.117 -0.127 0.000 1.107 340 I CA 0.809 62.047 61.300 -0.104 0.000 1.373 340 I CB -0.206 37.749 38.000 -0.074 0.000 1.055 340 I HN 0.423 nan 8.210 nan 0.000 0.418 341 L N 1.250 122.385 121.223 -0.148 0.000 2.127 341 L HA -0.128 4.257 4.340 0.076 0.000 0.211 341 L C 2.306 179.030 176.870 -0.243 0.000 1.089 341 L CA 2.146 56.872 54.840 -0.190 0.000 0.757 341 L CB -1.213 40.726 42.059 -0.200 0.000 0.899 341 L HN 0.200 nan 8.230 nan 0.000 0.434 342 G N -1.133 107.513 108.800 -0.257 0.000 2.421 342 G HA2 -0.268 3.737 3.960 0.076 0.000 0.216 342 G HA3 -0.268 3.737 3.960 0.076 0.000 0.216 342 G C 1.610 176.400 174.900 -0.183 0.000 1.171 342 G CA 0.829 45.772 45.100 -0.260 0.000 0.775 342 G HN 0.627 nan 8.290 nan 0.000 0.543 343 A N 0.495 123.227 122.820 -0.147 0.000 1.902 343 A HA 0.040 4.405 4.320 0.076 0.000 0.217 343 A C 2.477 180.009 177.584 -0.087 0.000 1.181 343 A CA 1.849 53.823 52.037 -0.104 0.000 0.623 343 A CB -0.346 18.602 19.000 -0.088 0.000 0.818 343 A HN 0.395 nan 8.150 nan 0.000 0.443 344 M N -1.211 118.328 119.600 -0.102 0.000 2.086 344 M HA -0.124 4.402 4.480 0.076 0.000 0.261 344 M C 1.979 178.234 176.300 -0.076 0.000 1.067 344 M CA 1.261 56.511 55.300 -0.082 0.000 1.116 344 M CB -0.426 32.115 32.600 -0.098 0.000 1.348 344 M HN 0.317 nan 8.290 nan 0.000 0.407 345 L N -0.289 120.854 121.223 -0.134 0.000 2.056 345 L HA -0.138 4.248 4.340 0.076 0.000 0.207 345 L C 2.449 179.313 176.870 -0.011 0.000 1.078 345 L CA 1.707 56.482 54.840 -0.108 0.000 0.749 345 L CB -0.829 41.087 42.059 -0.239 0.000 0.901 345 L HN 0.342 nan 8.230 nan 0.000 0.433 346 M N -1.388 118.188 119.600 -0.040 0.000 2.132 346 M HA -0.139 4.386 4.480 0.076 0.000 0.263 346 M C 2.182 178.520 176.300 0.064 0.000 1.065 346 M CA 1.605 56.907 55.300 0.003 0.000 1.122 346 M CB -1.380 31.187 32.600 -0.055 0.000 1.365 346 M HN 0.232 nan 8.290 nan 0.000 0.411 347 T N -0.116 114.455 114.554 0.027 0.000 2.777 347 T HA -0.150 4.246 4.350 0.076 0.000 0.266 347 T C 1.784 176.522 174.700 0.063 0.000 1.040 347 T CA 1.368 63.491 62.100 0.037 0.000 1.141 347 T CB -0.137 68.734 68.868 0.004 0.000 0.868 347 T HN 0.451 nan 8.240 nan 0.000 0.444 348 E N 0.102 120.343 120.200 0.068 0.000 2.051 348 E HA -0.237 4.158 4.350 0.076 0.000 0.192 348 E C 2.096 178.767 176.600 0.119 0.000 0.991 348 E CA 1.257 57.709 56.400 0.087 0.000 0.799 348 E CB -0.094 29.662 29.700 0.093 0.000 0.748 348 E HN 0.627 nan 8.360 nan 0.000 0.449 349 H N 0.849 119.969 119.070 0.083 0.000 2.267 349 H HA -0.122 4.477 4.556 0.071 0.000 0.297 349 H C 1.911 177.342 175.328 0.172 0.000 1.080 349 H CA 2.474 58.590 56.048 0.112 0.000 1.278 349 H CB -0.231 29.576 29.762 0.075 0.000 1.365 349 H HN 0.118 nan 8.280 nan 0.000 0.489 350 N N 0.323 119.039 118.700 0.026 0.000 2.061 350 N HA -0.151 4.634 4.740 0.076 0.000 0.193 350 N C 2.199 177.801 175.510 0.153 0.000 1.030 350 N CA 1.688 54.812 53.050 0.124 0.000 0.856 350 N CB -0.357 38.292 38.487 0.270 0.000 1.023 350 N HN 0.476 nan 8.380 nan 0.000 0.424 351 I N 0.637 121.257 120.570 0.084 0.000 2.315 351 I HA -0.204 4.012 4.170 0.076 0.000 0.248 351 I C 2.179 178.368 176.117 0.119 0.000 1.117 351 I CA 0.833 62.190 61.300 0.094 0.000 1.404 351 I CB -0.250 37.800 38.000 0.084 0.000 1.071 351 I HN 0.079 nan 8.210 nan 0.000 0.419 352 A N 0.663 123.524 122.820 0.068 0.000 1.902 352 A HA -0.257 4.108 4.320 0.076 0.000 0.217 352 A C 2.220 179.830 177.584 0.043 0.000 1.181 352 A CA 1.344 53.410 52.037 0.049 0.000 0.623 352 A CB -0.930 18.077 19.000 0.012 0.000 0.818 352 A HN 0.457 nan 8.150 nan 0.000 0.443 353 F N -0.843 118.995 119.950 -0.186 0.000 2.134 353 F HA -0.186 4.383 4.527 0.071 0.000 0.299 353 F C 2.080 177.754 175.800 -0.209 0.000 1.097 353 F CA 1.736 59.587 58.000 -0.249 0.000 1.264 353 F CB -0.375 38.372 39.000 -0.422 0.000 1.001 353 F HN 0.290 nan 8.300 nan 0.000 0.479 354 Y N 0.720 120.883 120.300 -0.227 0.000 2.181 354 Y HA -0.248 4.347 4.550 0.075 0.000 0.288 354 Y C 2.641 178.365 175.900 -0.293 0.000 1.146 354 Y CA 1.836 59.677 58.100 -0.432 0.000 1.164 354 Y CB -0.764 37.304 38.460 -0.653 0.000 0.982 354 Y HN 0.095 nan 8.280 nan 0.000 0.515 355 Q N 0.066 119.896 119.800 0.051 0.000 2.124 355 Q HA -0.217 4.169 4.340 0.076 0.000 0.202 355 Q C 2.171 178.181 176.000 0.016 0.000 0.977 355 Q CA 1.458 57.311 55.803 0.083 0.000 0.850 355 Q CB -0.492 28.327 28.738 0.136 0.000 0.901 355 Q HN 0.616 nan 8.270 nan 0.000 0.429 356 Q N 0.028 119.822 119.800 -0.009 0.000 2.124 356 Q HA -0.148 4.237 4.340 0.076 0.000 0.202 356 Q C 2.097 178.093 176.000 -0.007 0.000 0.977 356 Q CA 0.937 56.773 55.803 0.054 0.000 0.850 356 Q CB -0.152 28.690 28.738 0.173 0.000 0.901 356 Q HN 0.206 nan 8.270 nan 0.000 0.429 357 L N 0.149 121.240 121.223 -0.219 0.000 1.989 357 L HA -0.221 4.164 4.340 0.076 0.000 0.211 357 L C 1.993 178.764 176.870 -0.165 0.000 1.071 357 L CA 1.801 56.520 54.840 -0.203 0.000 0.749 357 L CB -0.406 41.279 42.059 -0.624 0.000 0.890 357 L HN 0.240 nan 8.230 nan 0.000 0.431 358 M N -1.017 118.491 119.600 -0.154 0.000 2.159 358 M HA -0.192 4.334 4.480 0.076 0.000 0.263 358 M C 2.321 178.563 176.300 -0.098 0.000 1.063 358 M CA 1.606 56.852 55.300 -0.089 0.000 1.110 358 M CB -1.530 31.081 32.600 0.019 0.000 1.374 358 M HN 0.415 nan 8.290 nan 0.000 0.411 359 Q N 1.080 120.834 119.800 -0.077 0.000 2.050 359 Q HA -0.106 4.280 4.340 0.076 0.000 0.202 359 Q C 1.896 177.788 176.000 -0.179 0.000 0.980 359 Q CA 1.853 57.604 55.803 -0.087 0.000 0.840 359 Q CB -0.156 28.557 28.738 -0.041 0.000 0.898 359 Q HN 0.466 nan 8.270 nan 0.000 0.424 360 K N -0.345 119.910 120.400 -0.241 0.000 2.147 360 K HA -0.088 4.277 4.320 0.076 0.000 0.205 360 K C 2.064 178.235 176.600 -0.715 0.000 1.049 360 K CA 1.314 57.316 56.287 -0.474 0.000 0.936 360 K CB -0.150 32.035 32.500 -0.526 0.000 0.722 360 K HN 0.283 nan 8.250 nan 0.000 0.446 361 I N 0.635 120.887 120.570 -0.529 0.000 2.163 361 I HA -0.267 3.948 4.170 0.076 0.000 0.240 361 I C 2.373 178.300 176.117 -0.316 0.000 1.081 361 I CA 1.208 62.273 61.300 -0.391 0.000 1.353 361 I CB -0.170 37.711 38.000 -0.198 0.000 1.054 361 I HN 0.135 nan 8.210 nan 0.000 0.407 362 R N 0.587 120.949 120.500 -0.230 0.000 2.081 362 R HA -0.176 4.210 4.340 0.076 0.000 0.235 362 R C 1.867 178.072 176.300 -0.158 0.000 1.131 362 R CA 1.587 57.585 56.100 -0.171 0.000 0.960 362 R CB -0.379 29.858 30.300 -0.105 0.000 0.856 362 R HN 0.397 nan 8.270 nan 0.000 0.436 363 D N 0.082 120.378 120.400 -0.173 0.000 2.117 363 D HA -0.109 4.577 4.640 0.076 0.000 0.198 363 D C 2.080 178.307 176.300 -0.122 0.000 0.982 363 D CA 1.787 55.703 54.000 -0.140 0.000 0.828 363 D CB -0.229 40.481 40.800 -0.149 0.000 0.967 363 D HN 0.203 nan 8.370 nan 0.000 0.464 364 S N 0.480 116.083 115.700 -0.161 0.000 2.382 364 S HA -0.103 4.413 4.470 0.076 0.000 0.228 364 S C 2.275 176.898 174.600 0.039 0.000 1.027 364 S CA 0.566 58.742 58.200 -0.041 0.000 0.991 364 S CB -0.612 62.583 63.200 -0.009 0.000 0.823 364 S HN 0.245 nan 8.310 nan 0.000 0.469 365 I N 1.908 122.456 120.570 -0.037 0.000 2.252 365 I HA -0.123 4.092 4.170 0.076 0.000 0.245 365 I C 2.656 178.749 176.117 -0.040 0.000 1.102 365 I CA 1.204 62.472 61.300 -0.053 0.000 1.385 365 I CB -0.633 37.236 38.000 -0.218 0.000 1.064 365 I HN 0.295 nan 8.210 nan 0.000 0.414 366 S N 0.352 116.014 115.700 -0.063 0.000 2.400 366 S HA -0.195 4.320 4.470 0.076 0.000 0.232 366 S C 1.588 176.171 174.600 -0.029 0.000 1.025 366 S CA 1.329 59.498 58.200 -0.051 0.000 0.993 366 S CB -0.311 62.854 63.200 -0.059 0.000 0.808 366 S HN 0.492 nan 8.310 nan 0.000 0.478 367 E N 0.075 120.263 120.200 -0.019 0.000 2.463 367 E HA 0.258 4.654 4.350 0.076 0.000 0.193 367 E C 0.986 177.597 176.600 0.018 0.000 1.041 367 E CA 0.072 56.469 56.400 -0.005 0.000 0.879 367 E CB 0.142 29.836 29.700 -0.010 0.000 0.997 367 E HN 0.485 nan 8.360 nan 0.000 0.478 368 G N 3.017 111.836 108.800 0.032 0.000 2.249 368 G HA2 -0.351 3.654 3.960 0.076 0.000 0.273 368 G HA3 -0.351 3.654 3.960 0.076 0.000 0.273 368 G C 0.551 175.497 174.900 0.076 0.000 1.036 368 G CA 0.861 45.993 45.100 0.054 0.000 0.824 368 G HN 0.440 nan 8.290 nan 0.000 0.504 369 R N -1.581 118.980 120.500 0.101 0.000 2.668 369 R HA 0.450 4.835 4.340 0.076 0.000 0.435 369 R C 1.212 177.623 176.300 0.184 0.000 1.059 369 R CA -0.228 55.937 56.100 0.109 0.000 1.073 369 R CB -0.205 30.142 30.300 0.077 0.000 1.401 369 R HN 0.237 nan 8.270 nan 0.000 0.590 370 F N 1.529 121.517 119.950 0.063 0.000 2.206 370 F HA -0.024 4.548 4.527 0.075 0.000 0.298 370 F C 2.231 178.127 175.800 0.160 0.000 1.090 370 F CA 1.531 59.599 58.000 0.113 0.000 1.323 370 F CB 0.001 39.036 39.000 0.058 0.000 1.028 370 F HN 0.192 nan 8.300 nan 0.000 0.492 371 S N -0.200 115.456 115.700 -0.073 0.000 2.359 371 S HA -0.298 4.218 4.470 0.076 0.000 0.224 371 S C 2.138 176.652 174.600 -0.145 0.000 1.035 371 S CA 1.726 59.818 58.200 -0.180 0.000 1.018 371 S CB -0.567 62.610 63.200 -0.038 0.000 0.876 371 S HN 0.582 nan 8.310 nan 0.000 0.448 372 Q N 0.173 119.952 119.800 -0.036 0.000 2.084 372 Q HA -0.065 4.320 4.340 0.076 0.000 0.202 372 Q C 1.784 177.770 176.000 -0.022 0.000 0.978 372 Q CA 2.020 57.813 55.803 -0.016 0.000 0.844 372 Q CB -0.855 27.899 28.738 0.026 0.000 0.898 372 Q HN 0.668 nan 8.270 nan 0.000 0.426 373 F N 0.353 120.243 119.950 -0.100 0.000 2.095 373 F HA -0.159 4.413 4.527 0.075 0.000 0.298 373 F C 1.887 177.634 175.800 -0.088 0.000 1.104 373 F CA 1.790 59.745 58.000 -0.074 0.000 1.232 373 F CB -0.787 38.196 39.000 -0.029 0.000 0.987 373 F HN 0.136 nan 8.300 nan 0.000 0.475 374 A N 0.023 122.600 122.820 -0.405 0.000 1.902 374 A HA -0.270 4.096 4.320 0.076 0.000 0.217 374 A C 2.299 179.762 177.584 -0.202 0.000 1.181 374 A CA 1.828 53.617 52.037 -0.412 0.000 0.623 374 A CB -1.123 17.571 19.000 -0.509 0.000 0.818 374 A HN 0.647 nan 8.150 nan 0.000 0.443 375 Q N -0.479 119.224 119.800 -0.163 0.000 2.050 375 Q HA -0.226 4.159 4.340 0.076 0.000 0.202 375 Q C 1.306 177.260 176.000 -0.077 0.000 0.980 375 Q CA 1.838 57.594 55.803 -0.078 0.000 0.840 375 Q CB -0.199 28.504 28.738 -0.058 0.000 0.898 375 Q HN 0.615 nan 8.270 nan 0.000 0.424 376 D N 0.006 120.334 120.400 -0.119 0.000 2.144 376 D HA -0.159 4.527 4.640 0.076 0.000 0.199 376 D C 1.607 177.827 176.300 -0.134 0.000 0.984 376 D CA 0.834 54.768 54.000 -0.109 0.000 0.834 376 D CB -0.398 40.340 40.800 -0.103 0.000 0.955 376 D HN 0.280 nan 8.370 nan 0.000 0.465 377 F N 2.250 121.951 119.950 -0.415 0.000 2.102 377 F HA -0.148 4.424 4.527 0.075 0.000 0.298 377 F C 2.279 178.015 175.800 -0.107 0.000 1.105 377 F CA 1.482 59.265 58.000 -0.361 0.000 1.239 377 F CB -0.065 38.540 39.000 -0.657 0.000 0.991 377 F HN -0.218 nan 8.300 nan 0.000 0.474 378 R N 0.340 120.738 120.500 -0.168 0.000 2.096 378 R HA -0.095 4.291 4.340 0.076 0.000 0.235 378 R C 2.478 178.793 176.300 0.025 0.000 1.127 378 R CA 1.132 57.206 56.100 -0.044 0.000 0.968 378 R CB -0.984 29.440 30.300 0.207 0.000 0.861 378 R HN 0.424 nan 8.270 nan 0.000 0.440 379 A N 1.271 124.087 122.820 -0.006 0.000 1.908 379 A HA -0.190 4.175 4.320 0.076 0.000 0.218 379 A C 2.181 179.763 177.584 -0.004 0.000 1.181 379 A CA 1.285 53.332 52.037 0.016 0.000 0.627 379 A CB -0.397 18.601 19.000 -0.004 0.000 0.818 379 A HN 0.155 nan 8.150 nan 0.000 0.445 380 R N -2.554 117.910 120.500 -0.060 0.000 2.080 380 R HA -0.045 4.340 4.340 0.076 0.000 0.222 380 R C 2.061 178.304 176.300 -0.094 0.000 1.107 380 R CA 1.240 57.314 56.100 -0.043 0.000 0.980 380 R CB -0.431 29.869 30.300 -0.001 0.000 0.879 380 R HN 0.611 nan 8.270 nan 0.000 0.439 381 Y N 0.092 120.125 120.300 -0.445 0.000 2.256 381 Y HA -0.149 4.445 4.550 0.074 0.000 0.288 381 Y C 0.096 175.617 175.900 -0.631 0.000 1.155 381 Y CA 1.291 58.989 58.100 -0.670 0.000 1.203 381 Y CB 0.079 37.745 38.460 -1.324 0.000 0.980 381 Y HN -0.126 nan 8.280 nan 0.000 0.530 382 F N 0.000 119.922 119.950 -0.047 0.000 2.286 382 F HA 0.000 4.573 4.527 0.077 0.000 0.279 382 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 382 F CB 0.000 39.003 39.000 0.005 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574