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 1ozm_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.020 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.301 30.300 0.002 0.000 0.687 12 P HA 0.180 nan 4.420 nan 0.000 0.277 12 P C -0.253 177.100 177.300 0.087 0.000 1.271 12 P CA -0.505 62.626 63.100 0.053 0.000 0.795 12 P CB 1.027 32.757 31.700 0.050 0.000 1.101 13 R N -0.384 120.191 120.500 0.125 0.000 2.073 13 R HA -0.047 4.342 4.340 0.082 0.000 0.234 13 R C -0.260 176.218 176.300 0.297 0.000 1.134 13 R CA 1.186 57.393 56.100 0.179 0.000 0.952 13 R CB -0.113 30.296 30.300 0.183 0.000 0.850 13 R HN 0.513 nan 8.270 nan 0.000 0.433 14 F N -0.698 119.308 119.950 0.093 0.000 2.639 14 F HA 0.308 4.884 4.527 0.081 0.000 0.326 14 F C -1.656 174.210 175.800 0.110 0.000 1.150 14 F CA -0.579 57.489 58.000 0.112 0.000 1.057 14 F CB 2.084 41.165 39.000 0.135 0.000 1.300 14 F HN -0.148 nan 8.300 nan 0.000 0.486 15 S N 6.614 122.081 115.700 -0.390 0.000 2.680 15 S HA 0.471 4.989 4.470 0.082 0.000 0.262 15 S C -1.989 172.453 174.600 -0.262 0.000 1.138 15 S CA -0.357 57.722 58.200 -0.201 0.000 1.072 15 S CB 0.296 63.454 63.200 -0.071 0.000 1.097 15 S HN 0.563 nan 8.310 nan 0.000 0.468 16 F N 5.459 125.194 119.950 -0.359 0.000 2.410 16 F HA 0.735 5.311 4.527 0.081 0.000 0.349 16 F C -0.036 175.691 175.800 -0.122 0.000 1.117 16 F CA -0.630 57.217 58.000 -0.255 0.000 1.104 16 F CB 1.452 40.357 39.000 -0.159 0.000 1.122 16 F HN 0.507 nan 8.300 nan 0.000 0.483 17 S N 6.580 121.925 115.700 -0.591 0.000 2.557 17 S HA 0.694 5.213 4.470 0.082 0.000 0.291 17 S C -0.876 173.300 174.600 -0.706 0.000 1.116 17 S CA -0.834 57.035 58.200 -0.551 0.000 0.992 17 S CB 1.230 64.273 63.200 -0.263 0.000 1.028 17 S HN 0.552 nan 8.310 nan 0.000 0.484 18 I N 2.974 123.182 120.570 -0.604 0.000 2.304 18 I HA 0.421 4.640 4.170 0.082 0.000 0.291 18 I C 1.138 177.116 176.117 -0.232 0.000 1.018 18 I CA -0.701 60.340 61.300 -0.432 0.000 1.260 18 I CB 1.492 39.286 38.000 -0.344 0.000 1.390 18 I HN 0.947 nan 8.210 nan 0.000 0.475 19 A N 5.326 128.042 122.820 -0.174 0.000 1.984 19 A HA 0.636 5.005 4.320 0.082 0.000 0.214 19 A C 0.951 178.484 177.584 -0.086 0.000 1.173 19 A CA 0.792 52.760 52.037 -0.115 0.000 0.673 19 A CB 0.192 19.134 19.000 -0.096 0.000 0.830 19 A HN 0.746 nan 8.150 nan 0.000 0.453 20 A N -0.990 121.781 122.820 -0.082 0.000 2.612 20 A HA 0.760 5.129 4.320 0.082 0.000 0.293 20 A C -0.718 176.836 177.584 -0.050 0.000 1.075 20 A CA -0.768 51.234 52.037 -0.058 0.000 0.680 20 A CB 1.087 20.056 19.000 -0.052 0.000 1.279 20 A HN 0.291 nan 8.150 nan 0.000 0.411 21 R N 0.021 120.504 120.500 -0.028 0.000 2.808 21 R HA 0.745 5.134 4.340 0.082 0.000 0.272 21 R C -1.334 174.977 176.300 0.017 0.000 0.995 21 R CA -0.712 55.383 56.100 -0.008 0.000 0.917 21 R CB 2.497 32.798 30.300 0.001 0.000 1.217 21 R HN 0.763 nan 8.270 nan 0.000 0.471 22 E N 0.779 121.006 120.200 0.046 0.000 2.378 22 E HA 0.300 4.699 4.350 0.082 0.000 0.282 22 E C -0.162 176.504 176.600 0.111 0.000 0.910 22 E CA 0.198 56.651 56.400 0.088 0.000 0.816 22 E CB 1.118 30.904 29.700 0.143 0.000 1.359 22 E HN 0.810 nan 8.360 nan 0.000 0.397 23 G N 4.314 113.162 108.800 0.080 0.000 2.550 23 G HA2 -0.387 3.622 3.960 0.082 0.000 0.277 23 G HA3 -0.387 3.622 3.960 0.082 0.000 0.277 23 G C 0.602 175.546 174.900 0.074 0.000 1.190 23 G CA 0.445 45.590 45.100 0.076 0.000 0.971 23 G HN 0.561 nan 8.290 nan 0.000 0.559 24 K N 1.332 121.781 120.400 0.082 0.000 2.418 24 K HA 0.465 4.834 4.320 0.082 0.000 0.195 24 K C 1.434 178.089 176.600 0.091 0.000 1.035 24 K CA 0.563 56.897 56.287 0.078 0.000 1.003 24 K CB 0.121 32.659 32.500 0.063 0.000 0.793 24 K HN 0.794 nan 8.250 nan 0.000 0.494 25 A N 1.958 124.839 122.820 0.102 0.000 2.425 25 A HA 0.331 4.700 4.320 0.082 0.000 0.249 25 A C -0.328 177.255 177.584 -0.002 0.000 1.084 25 A CA -0.083 51.980 52.037 0.044 0.000 0.781 25 A CB 0.276 19.279 19.000 0.005 0.000 1.019 25 A HN 0.173 nan 8.150 nan 0.000 0.490 26 R N 0.051 120.538 120.500 -0.022 0.000 2.771 26 R HA 0.755 5.144 4.340 0.082 0.000 0.274 26 R C -0.706 175.571 176.300 -0.039 0.000 0.987 26 R CA -0.434 55.657 56.100 -0.015 0.000 0.908 26 R CB 2.089 32.417 30.300 0.047 0.000 1.213 26 R HN 0.659 nan 8.270 nan 0.000 0.468 27 T N -0.102 114.419 114.554 -0.055 0.000 2.916 27 T HA 0.815 5.214 4.350 0.082 0.000 0.298 27 T C -0.630 174.035 174.700 -0.058 0.000 1.031 27 T CA 0.022 62.091 62.100 -0.051 0.000 0.993 27 T CB 1.440 70.251 68.868 -0.095 0.000 1.045 27 T HN 0.769 nan 8.240 nan 0.000 0.454 28 G N 1.902 110.689 108.800 -0.021 0.000 2.529 28 G HA2 0.647 4.656 3.960 0.082 0.000 0.238 28 G HA3 0.647 4.656 3.960 0.082 0.000 0.238 28 G C -0.833 174.069 174.900 0.004 0.000 1.207 28 G CA 0.096 45.149 45.100 -0.078 0.000 0.928 28 G HN 1.191 nan 8.290 nan 0.000 0.495 29 T N -1.865 112.681 114.554 -0.013 0.000 2.894 29 T HA 0.715 5.114 4.350 0.082 0.000 0.309 29 T C -1.120 173.650 174.700 0.117 0.000 1.208 29 T CA -0.573 61.558 62.100 0.052 0.000 1.016 29 T CB 1.896 70.757 68.868 -0.012 0.000 1.192 29 T HN 0.627 nan 8.240 nan 0.000 0.491 30 I N 1.729 122.352 120.570 0.087 0.000 2.382 30 I HA 0.360 4.579 4.170 0.082 0.000 0.286 30 I C -0.007 176.056 176.117 -0.090 0.000 1.002 30 I CA -0.713 60.567 61.300 -0.033 0.000 1.135 30 I CB 1.697 39.658 38.000 -0.064 0.000 1.288 30 I HN 0.660 nan 8.210 nan 0.000 0.448 31 E N 7.660 127.771 120.200 -0.148 0.000 2.197 31 E HA 0.615 5.014 4.350 0.082 0.000 0.281 31 E C -0.801 175.762 176.600 -0.062 0.000 0.995 31 E CA -0.480 55.873 56.400 -0.079 0.000 0.808 31 E CB 2.089 31.753 29.700 -0.060 0.000 1.093 31 E HN 0.477 nan 8.360 nan 0.000 0.394 32 M N 1.417 121.023 119.600 0.009 0.000 2.667 32 M HA 0.295 4.824 4.480 0.082 0.000 0.286 32 M C 0.792 177.122 176.300 0.049 0.000 1.270 32 M CA -0.849 54.495 55.300 0.073 0.000 0.826 32 M CB 1.903 34.581 32.600 0.129 0.000 1.743 32 M HN 0.251 nan 8.290 nan 0.000 0.460 33 K N 0.361 120.796 120.400 0.058 0.000 2.063 33 K HA -0.097 4.272 4.320 0.082 0.000 0.208 33 K C 1.492 178.089 176.600 -0.005 0.000 1.048 33 K CA 1.489 57.790 56.287 0.023 0.000 0.928 33 K CB -0.075 32.438 32.500 0.022 0.000 0.713 33 K HN 0.484 nan 8.250 nan 0.000 0.442 34 R N 0.254 120.752 120.500 -0.004 0.000 2.299 34 R HA 0.054 4.443 4.340 0.082 0.000 0.197 34 R C 0.545 176.827 176.300 -0.031 0.000 0.971 34 R CA 0.303 56.380 56.100 -0.037 0.000 1.030 34 R CB 0.561 30.832 30.300 -0.048 0.000 0.932 34 R HN 0.263 nan 8.270 nan 0.000 0.477 35 G N -0.832 107.965 108.800 -0.004 0.000 2.336 35 G HA2 0.084 4.093 3.960 0.082 0.000 0.300 35 G HA3 0.084 4.093 3.960 0.082 0.000 0.300 35 G C -1.621 173.285 174.900 0.010 0.000 1.375 35 G CA -1.013 44.081 45.100 -0.009 0.000 0.885 35 G HN -0.099 nan 8.290 nan 0.000 0.599 36 V N 0.522 120.439 119.914 0.005 0.000 2.481 36 V HA 0.620 4.789 4.120 0.082 0.000 0.286 36 V C 0.256 176.368 176.094 0.031 0.000 1.042 36 V CA -0.467 61.838 62.300 0.009 0.000 0.928 36 V CB 1.390 33.212 31.823 -0.002 0.000 0.986 36 V HN 0.583 nan 8.190 nan 0.000 0.462 37 I N 4.924 125.516 120.570 0.037 0.000 2.389 37 I HA 0.485 4.704 4.170 0.082 0.000 0.288 37 I C 0.173 176.326 176.117 0.061 0.000 0.999 37 I CA -0.518 60.816 61.300 0.058 0.000 1.129 37 I CB 1.454 39.489 38.000 0.059 0.000 1.288 37 I HN 0.494 nan 8.210 nan 0.000 0.444 38 R N 3.845 124.382 120.500 0.062 0.000 2.308 38 R HA 0.470 4.859 4.340 0.082 0.000 0.305 38 R C -0.171 176.175 176.300 0.077 0.000 1.053 38 R CA -0.384 55.750 56.100 0.057 0.000 0.957 38 R CB 1.264 31.587 30.300 0.039 0.000 1.022 38 R HN 0.660 nan 8.270 nan 0.000 0.461 39 T N 0.418 115.027 114.554 0.091 0.000 2.887 39 T HA 0.468 4.867 4.350 0.082 0.000 0.288 39 T C -2.641 172.098 174.700 0.065 0.000 1.021 39 T CA -2.868 59.299 62.100 0.111 0.000 1.000 39 T CB 2.175 71.153 68.868 0.183 0.000 1.034 39 T HN 0.185 nan 8.240 nan 0.000 0.467 40 P HA 0.418 nan 4.420 nan 0.000 0.266 40 P C -1.016 176.384 177.300 0.166 0.000 1.195 40 P CA -0.120 63.068 63.100 0.147 0.000 0.768 40 P CB 0.387 32.187 31.700 0.167 0.000 0.838 41 A N 3.258 126.215 122.820 0.229 0.000 2.374 41 A HA 0.709 5.078 4.320 0.082 0.000 0.317 41 A C -1.508 176.276 177.584 0.333 0.000 1.094 41 A CA -0.492 51.673 52.037 0.212 0.000 0.765 41 A CB 0.724 19.794 19.000 0.116 0.000 1.268 41 A HN 0.465 nan 8.150 nan 0.000 0.438 42 F N 2.023 122.065 119.950 0.154 0.000 2.444 42 F HA 0.697 5.271 4.527 0.077 0.000 0.342 42 F C -0.393 175.466 175.800 0.098 0.000 1.121 42 F CA -0.902 57.202 58.000 0.175 0.000 0.997 42 F CB 1.576 40.670 39.000 0.157 0.000 1.130 42 F HN 0.481 nan 8.300 nan 0.000 0.454 43 M N 8.358 127.486 119.600 -0.787 0.000 2.066 43 M HA 0.358 4.887 4.480 0.082 0.000 0.340 43 M C -2.476 173.373 176.300 -0.753 0.000 1.053 43 M CA -1.810 53.144 55.300 -0.577 0.000 0.983 43 M CB 1.273 33.637 32.600 -0.394 0.000 1.520 43 M HN 0.333 nan 8.290 nan 0.000 0.428 44 P HA 0.066 nan 4.420 nan 0.000 0.269 44 P C -0.762 176.384 177.300 -0.257 0.000 1.209 44 P CA -0.253 62.715 63.100 -0.219 0.000 0.776 44 P CB 0.569 32.201 31.700 -0.113 0.000 0.876 45 V N 3.185 122.999 119.914 -0.167 0.000 2.406 45 V HA 0.452 4.621 4.120 0.082 0.000 0.272 45 V C 1.106 177.125 176.094 -0.125 0.000 1.043 45 V CA -0.030 62.189 62.300 -0.135 0.000 0.915 45 V CB 0.924 32.707 31.823 -0.067 0.000 0.988 45 V HN 0.730 nan 8.190 nan 0.000 0.466 46 G N 2.873 111.587 108.800 -0.143 0.000 3.005 46 G HA2 0.345 4.354 3.960 0.082 0.000 0.342 46 G HA3 0.345 4.354 3.960 0.082 0.000 0.342 46 G C 0.732 175.589 174.900 -0.072 0.000 1.101 46 G CA -0.069 44.953 45.100 -0.130 0.000 1.225 46 G HN 0.682 nan 8.290 nan 0.000 0.462 47 T N 2.064 116.579 114.554 -0.065 0.000 2.486 47 T HA -0.166 4.233 4.350 0.082 0.000 0.257 47 T C 1.869 176.549 174.700 -0.033 0.000 1.175 47 T CA 1.822 63.881 62.100 -0.069 0.000 1.207 47 T CB -0.025 68.733 68.868 -0.182 0.000 0.864 47 T HN 0.620 nan 8.240 nan 0.000 0.405 48 A N 0.166 122.955 122.820 -0.052 0.000 3.249 48 A HA 0.719 5.088 4.320 0.082 0.000 0.297 48 A C 1.010 178.621 177.584 0.044 0.000 1.302 48 A CA 0.305 52.351 52.037 0.014 0.000 1.074 48 A CB -1.001 17.997 19.000 -0.004 0.000 1.132 48 A HN 1.252 nan 8.150 nan 0.000 0.575 49 A N -0.460 122.388 122.820 0.048 0.000 2.905 49 A HA -0.086 4.283 4.320 0.082 0.000 0.260 49 A C 0.620 178.192 177.584 -0.020 0.000 1.398 49 A CA 1.449 53.525 52.037 0.066 0.000 0.840 49 A CB -2.195 16.952 19.000 0.245 0.000 1.059 49 A HN 2.160 nan 8.150 nan 0.000 0.647 50 T N -1.433 113.091 114.554 -0.051 0.000 3.159 50 T HA 0.482 4.881 4.350 0.082 0.000 0.343 50 T C -0.727 173.922 174.700 -0.086 0.000 1.364 50 T CA 0.315 62.371 62.100 -0.073 0.000 1.102 50 T CB 1.387 70.216 68.868 -0.065 0.000 1.263 50 T HN 1.149 nan 8.240 nan 0.000 0.477 51 V N 6.331 126.185 119.914 -0.100 0.000 2.372 51 V HA 0.305 4.474 4.120 0.082 0.000 0.261 51 V C 0.821 176.877 176.094 -0.063 0.000 1.055 51 V CA -0.517 61.723 62.300 -0.100 0.000 0.930 51 V CB 0.312 32.059 31.823 -0.127 0.000 1.031 51 V HN 0.842 nan 8.190 nan 0.000 0.479 52 K N 4.573 124.939 120.400 -0.056 0.000 2.438 52 K HA 0.006 4.375 4.320 0.082 0.000 0.270 52 K C 1.181 177.760 176.600 -0.034 0.000 1.095 52 K CA 0.917 57.178 56.287 -0.045 0.000 1.174 52 K CB -0.087 32.388 32.500 -0.042 0.000 0.830 52 K HN 1.124 nan 8.250 nan 0.000 0.487 53 A N 2.394 125.194 122.820 -0.034 0.000 3.021 53 A HA -0.202 4.167 4.320 0.082 0.000 0.257 53 A C -0.203 177.371 177.584 -0.017 0.000 1.277 53 A CA 0.864 52.883 52.037 -0.029 0.000 1.012 53 A CB -1.981 17.000 19.000 -0.033 0.000 1.147 53 A HN 0.549 nan 8.150 nan 0.000 0.861 54 L N -0.883 120.332 121.223 -0.012 0.000 2.408 54 L HA 0.477 4.866 4.340 0.082 0.000 0.268 54 L C 0.357 177.236 176.870 0.014 0.000 0.986 54 L CA -0.881 53.964 54.840 0.008 0.000 0.820 54 L CB 1.930 44.000 42.059 0.018 0.000 1.303 54 L HN 0.236 nan 8.230 nan 0.000 0.411 55 K N 2.360 122.781 120.400 0.034 0.000 2.258 55 K HA 0.185 4.554 4.320 0.082 0.000 0.264 55 K C -1.658 174.995 176.600 0.088 0.000 1.007 55 K CA -1.436 54.879 56.287 0.046 0.000 0.941 55 K CB 1.021 33.551 32.500 0.050 0.000 0.966 55 K HN 0.232 nan 8.250 nan 0.000 0.480 56 P HA -0.246 nan 4.420 nan 0.000 0.216 56 P C 0.722 178.199 177.300 0.295 0.000 1.150 56 P CA 1.356 64.616 63.100 0.268 0.000 0.837 56 P CB 0.111 32.005 31.700 0.324 0.000 0.786 57 E N -1.154 119.149 120.200 0.172 0.000 2.153 57 E HA -0.132 4.267 4.350 0.082 0.000 0.194 57 E C 1.270 177.954 176.600 0.139 0.000 0.988 57 E CA 1.442 57.920 56.400 0.130 0.000 0.811 57 E CB -1.424 28.322 29.700 0.077 0.000 0.746 57 E HN 0.168 nan 8.360 nan 0.000 0.466 58 T N 1.191 115.824 114.554 0.132 0.000 2.857 58 T HA -0.056 4.343 4.350 0.082 0.000 0.266 58 T C 2.107 176.895 174.700 0.147 0.000 1.048 58 T CA 1.093 63.267 62.100 0.123 0.000 1.139 58 T CB -0.137 68.791 68.868 0.100 0.000 0.874 58 T HN 0.027 nan 8.240 nan 0.000 0.455 59 V N 1.890 121.906 119.914 0.170 0.000 2.332 59 V HA -0.175 3.994 4.120 0.082 0.000 0.248 59 V C 2.664 178.923 176.094 0.275 0.000 1.055 59 V CA 1.710 64.115 62.300 0.174 0.000 1.038 59 V CB -0.565 31.312 31.823 0.090 0.000 0.651 59 V HN 0.260 nan 8.190 nan 0.000 0.450 60 R N 1.172 121.899 120.500 0.377 0.000 2.092 60 R HA -0.044 4.345 4.340 0.082 0.000 0.231 60 R C 2.123 178.526 176.300 0.172 0.000 1.119 60 R CA 1.808 58.089 56.100 0.301 0.000 0.970 60 R CB -1.012 29.380 30.300 0.154 0.000 0.864 60 R HN 0.430 nan 8.270 nan 0.000 0.440 61 A N -0.365 122.540 122.820 0.142 0.000 1.978 61 A HA -0.166 4.203 4.320 0.082 0.000 0.220 61 A C 2.106 179.758 177.584 0.112 0.000 1.170 61 A CA 2.063 54.162 52.037 0.103 0.000 0.636 61 A CB -1.193 17.864 19.000 0.095 0.000 0.810 61 A HN 0.637 nan 8.150 nan 0.000 0.448 62 T N -4.475 110.166 114.554 0.145 0.000 3.035 62 T HA 0.331 4.730 4.350 0.082 0.000 0.268 62 T C 1.427 176.227 174.700 0.167 0.000 1.109 62 T CA 1.379 63.576 62.100 0.161 0.000 1.119 62 T CB -0.032 68.931 68.868 0.159 0.000 0.900 62 T HN 1.670 nan 8.240 nan 0.000 0.503 63 G N 0.699 109.593 108.800 0.157 0.000 2.192 63 G HA2 0.091 4.100 3.960 0.082 0.000 0.193 63 G HA3 0.091 4.100 3.960 0.082 0.000 0.193 63 G C 0.268 175.271 174.900 0.170 0.000 0.999 63 G CA -0.187 45.001 45.100 0.147 0.000 0.659 63 G HN 1.091 nan 8.290 nan 0.000 0.503 64 A N 0.476 123.425 122.820 0.214 0.000 2.520 64 A HA 0.509 4.878 4.320 0.082 0.000 0.245 64 A C 1.028 178.801 177.584 0.315 0.000 1.072 64 A CA 1.050 53.234 52.037 0.245 0.000 0.761 64 A CB 0.268 19.398 19.000 0.217 0.000 1.004 64 A HN 0.180 nan 8.150 nan 0.000 0.499 65 D N 0.569 121.120 120.400 0.252 0.000 2.366 65 D HA 0.215 4.904 4.640 0.082 0.000 0.205 65 D C 0.263 176.774 176.300 0.350 0.000 1.022 65 D CA 0.833 54.975 54.000 0.236 0.000 0.868 65 D CB 0.446 41.328 40.800 0.136 0.000 0.953 65 D HN 0.589 nan 8.370 nan 0.000 0.514 66 I N 0.397 121.169 120.570 0.336 0.000 2.908 66 I HA 0.275 4.494 4.170 0.082 0.000 0.300 66 I C -1.762 174.337 176.117 -0.031 0.000 1.385 66 I CA -0.941 60.531 61.300 0.287 0.000 1.004 66 I CB 2.231 40.305 38.000 0.123 0.000 1.309 66 I HN -0.226 nan 8.210 nan 0.000 0.449 67 I N 3.953 124.374 120.570 -0.247 0.000 3.067 67 I HA 0.614 4.833 4.170 0.082 0.000 0.312 67 I C -1.821 174.111 176.117 -0.309 0.000 1.073 67 I CA -0.939 60.096 61.300 -0.442 0.000 1.016 67 I CB 2.120 39.629 38.000 -0.817 0.000 1.227 67 I HN 0.646 nan 8.210 nan 0.000 0.456 68 L N 2.060 123.116 121.223 -0.278 0.000 2.325 68 L HA 0.868 5.257 4.340 0.082 0.000 0.278 68 L C -0.187 176.595 176.870 -0.145 0.000 1.023 68 L CA -0.252 54.475 54.840 -0.188 0.000 0.811 68 L CB 1.595 43.563 42.059 -0.152 0.000 1.249 68 L HN 0.911 nan 8.230 nan 0.000 0.431 69 G N 2.404 111.151 108.800 -0.089 0.000 2.461 69 G HA2 0.349 4.358 3.960 0.082 0.000 0.323 69 G HA3 0.349 4.358 3.960 0.082 0.000 0.323 69 G C -1.272 173.646 174.900 0.030 0.000 1.229 69 G CA -0.681 44.394 45.100 -0.041 0.000 0.941 69 G HN 0.768 nan 8.290 nan 0.000 0.477 70 N N 1.763 120.516 118.700 0.089 0.000 2.437 70 N HA 0.186 4.975 4.740 0.082 0.000 0.243 70 N C 1.187 176.792 175.510 0.159 0.000 1.041 70 N CA -0.415 52.739 53.050 0.174 0.000 0.940 70 N CB 1.401 40.105 38.487 0.361 0.000 1.133 70 N HN 0.405 nan 8.380 nan 0.000 0.506 71 T N 0.979 115.612 114.554 0.131 0.000 2.788 71 T HA -0.225 4.174 4.350 0.082 0.000 0.268 71 T C 1.533 176.300 174.700 0.112 0.000 1.044 71 T CA 1.185 63.351 62.100 0.111 0.000 1.139 71 T CB -0.332 68.608 68.868 0.121 0.000 0.867 71 T HN 0.551 nan 8.240 nan 0.000 0.454 72 Y N 1.929 122.217 120.300 -0.021 0.000 2.070 72 Y HA -0.258 4.341 4.550 0.081 0.000 0.280 72 Y C 2.564 178.406 175.900 -0.098 0.000 1.148 72 Y CA 1.596 59.628 58.100 -0.113 0.000 1.125 72 Y CB -0.632 37.656 38.460 -0.285 0.000 0.975 72 Y HN 0.349 nan 8.280 nan 0.000 0.492 73 H N -0.025 119.033 119.070 -0.021 0.000 2.353 73 H HA -0.143 4.463 4.556 0.083 0.000 0.300 73 H C 2.457 177.723 175.328 -0.102 0.000 1.090 73 H CA 1.984 57.975 56.048 -0.094 0.000 1.327 73 H CB -0.594 29.207 29.762 0.064 0.000 1.383 73 H HN 0.391 nan 8.280 nan 0.000 0.508 74 L N 0.842 122.112 121.223 0.078 0.000 2.083 74 L HA -0.188 4.201 4.340 0.082 0.000 0.209 74 L C 2.861 179.704 176.870 -0.044 0.000 1.083 74 L CA 1.216 56.071 54.840 0.024 0.000 0.752 74 L CB -0.427 41.652 42.059 0.033 0.000 0.899 74 L HN 0.297 nan 8.230 nan 0.000 0.433 75 M N -1.427 118.130 119.600 -0.073 0.000 2.296 75 M HA -0.138 4.391 4.480 0.082 0.000 0.265 75 M C 1.990 178.182 176.300 -0.180 0.000 1.064 75 M CA 1.775 57.017 55.300 -0.095 0.000 1.109 75 M CB -0.422 32.145 32.600 -0.055 0.000 1.396 75 M HN 0.144 nan 8.290 nan 0.000 0.430 76 L N 0.871 121.931 121.223 -0.272 0.000 2.095 76 L HA 0.063 4.452 4.340 0.082 0.000 0.204 76 L C 1.061 177.848 176.870 -0.139 0.000 1.080 76 L CA 0.775 55.424 54.840 -0.319 0.000 0.759 76 L CB -0.222 41.610 42.059 -0.379 0.000 0.914 76 L HN 0.496 nan 8.230 nan 0.000 0.439 77 R N -1.264 119.186 120.500 -0.083 0.000 2.633 77 R HA 0.206 4.595 4.340 0.082 0.000 0.255 77 R C -2.648 173.655 176.300 0.005 0.000 1.106 77 R CA -1.084 54.997 56.100 -0.032 0.000 0.959 77 R CB 0.638 30.925 30.300 -0.021 0.000 1.259 77 R HN -0.332 nan 8.270 nan 0.000 0.453 78 P HA 0.040 nan 4.420 nan 0.000 0.237 78 P C 0.201 177.460 177.300 -0.068 0.000 1.178 78 P CA 1.306 64.392 63.100 -0.022 0.000 0.766 78 P CB 0.308 31.994 31.700 -0.024 0.000 0.876 79 G N -0.697 108.055 108.800 -0.081 0.000 2.742 79 G HA2 0.113 4.122 3.960 0.082 0.000 0.686 79 G HA3 0.113 4.122 3.960 0.082 0.000 0.686 79 G C 0.601 175.441 174.900 -0.101 0.000 1.220 79 G CA -0.387 44.667 45.100 -0.076 0.000 0.783 79 G HN 0.176 nan 8.290 nan 0.000 0.646 80 A N 1.076 123.853 122.820 -0.072 0.000 1.858 80 A HA 0.088 4.457 4.320 0.082 0.000 0.216 80 A C 2.119 179.649 177.584 -0.090 0.000 1.190 80 A CA 2.505 54.498 52.037 -0.074 0.000 0.617 80 A CB -0.481 18.496 19.000 -0.039 0.000 0.827 80 A HN 0.923 nan 8.150 nan 0.000 0.443 81 E N -0.609 119.551 120.200 -0.067 0.000 2.118 81 E HA -0.184 4.215 4.350 0.082 0.000 0.195 81 E C 2.139 178.685 176.600 -0.091 0.000 0.992 81 E CA 1.438 57.799 56.400 -0.066 0.000 0.804 81 E CB -0.260 29.414 29.700 -0.044 0.000 0.741 81 E HN 0.634 nan 8.360 nan 0.000 0.458 82 R N 0.383 120.818 120.500 -0.109 0.000 2.073 82 R HA -0.089 4.300 4.340 0.082 0.000 0.234 82 R C 2.193 178.362 176.300 -0.220 0.000 1.134 82 R CA 1.355 57.372 56.100 -0.138 0.000 0.952 82 R CB -0.315 29.903 30.300 -0.137 0.000 0.850 82 R HN 0.181 nan 8.270 nan 0.000 0.433 83 I N 0.841 121.234 120.570 -0.295 0.000 2.226 83 I HA -0.258 3.961 4.170 0.082 0.000 0.245 83 I C 2.562 178.546 176.117 -0.222 0.000 1.100 83 I CA 1.304 62.361 61.300 -0.404 0.000 1.374 83 I CB -0.425 37.346 38.000 -0.382 0.000 1.057 83 I HN 0.355 nan 8.210 nan 0.000 0.413 84 A N 0.646 123.373 122.820 -0.155 0.000 1.902 84 A HA -0.272 4.097 4.320 0.082 0.000 0.217 84 A C 2.392 179.926 177.584 -0.085 0.000 1.181 84 A CA 1.923 53.891 52.037 -0.114 0.000 0.623 84 A CB -0.551 18.382 19.000 -0.110 0.000 0.818 84 A HN 0.348 nan 8.150 nan 0.000 0.443 85 K N -0.294 120.057 120.400 -0.083 0.000 2.097 85 K HA -0.039 4.330 4.320 0.082 0.000 0.206 85 K C 1.525 178.100 176.600 -0.042 0.000 1.049 85 K CA 1.252 57.507 56.287 -0.055 0.000 0.933 85 K CB -0.275 32.195 32.500 -0.052 0.000 0.717 85 K HN 0.502 nan 8.250 nan 0.000 0.442 86 L N -0.619 120.565 121.223 -0.065 0.000 2.610 86 L HA 0.061 4.450 4.340 0.082 0.000 0.232 86 L C 1.178 178.061 176.870 0.023 0.000 1.149 86 L CA 0.681 55.511 54.840 -0.017 0.000 0.872 86 L CB 0.141 42.175 42.059 -0.041 0.000 0.992 86 L HN 0.623 nan 8.230 nan 0.000 0.447 87 G N -0.859 107.940 108.800 -0.003 0.000 2.192 87 G HA2 0.008 4.017 3.960 0.082 0.000 0.193 87 G HA3 0.008 4.017 3.960 0.082 0.000 0.193 87 G C 0.498 175.420 174.900 0.037 0.000 0.999 87 G CA -0.306 44.808 45.100 0.024 0.000 0.659 87 G HN 0.787 nan 8.290 nan 0.000 0.503 88 G N -1.633 107.174 108.800 0.012 0.000 2.619 88 G HA2 0.215 4.224 3.960 0.082 0.000 0.686 88 G HA3 0.215 4.224 3.960 0.082 0.000 0.686 88 G C 0.411 175.379 174.900 0.113 0.000 1.256 88 G CA -0.054 45.072 45.100 0.043 0.000 0.826 88 G HN 1.467 nan 8.290 nan 0.000 0.619 89 L N 0.467 121.753 121.223 0.105 0.000 2.046 89 L HA 0.066 4.455 4.340 0.082 0.000 0.208 89 L C 2.558 179.523 176.870 0.159 0.000 1.077 89 L CA 3.130 58.044 54.840 0.124 0.000 0.747 89 L CB -0.980 41.081 42.059 0.002 0.000 0.896 89 L HN 0.765 nan 8.230 nan 0.000 0.432 90 H N -1.649 117.519 119.070 0.164 0.000 2.290 90 H HA -0.161 4.443 4.556 0.080 0.000 0.298 90 H C 2.558 177.981 175.328 0.157 0.000 1.087 90 H CA 2.093 58.248 56.048 0.179 0.000 1.291 90 H CB -0.545 29.294 29.762 0.127 0.000 1.369 90 H HN 0.421 nan 8.280 nan 0.000 0.492 91 S N -0.427 115.435 115.700 0.269 0.000 2.368 91 S HA -0.185 4.334 4.470 0.082 0.000 0.224 91 S C 2.059 176.782 174.600 0.205 0.000 1.029 91 S CA 1.021 59.334 58.200 0.188 0.000 0.988 91 S CB -0.517 62.772 63.200 0.148 0.000 0.838 91 S HN 0.350 nan 8.310 nan 0.000 0.462 92 F N 3.181 123.167 119.950 0.062 0.000 2.065 92 F HA -0.102 4.479 4.527 0.090 0.000 0.298 92 F C 2.184 178.008 175.800 0.041 0.000 1.112 92 F CA 2.292 60.315 58.000 0.038 0.000 1.212 92 F CB -0.534 38.480 39.000 0.023 0.000 0.975 92 F HN 0.415 nan 8.300 nan 0.000 0.476 93 M N -1.635 117.986 119.600 0.035 0.000 2.502 93 M HA 0.412 4.941 4.480 0.082 0.000 0.243 93 M C 1.302 177.618 176.300 0.027 0.000 1.130 93 M CA 0.975 56.230 55.300 -0.074 0.000 1.055 93 M CB 0.139 32.733 32.600 -0.009 0.000 1.457 93 M HN 0.222 nan 8.290 nan 0.000 0.488 94 G N 1.398 110.256 108.800 0.096 0.000 2.149 94 G HA2 -0.239 3.770 3.960 0.082 0.000 0.235 94 G HA3 -0.239 3.770 3.960 0.082 0.000 0.235 94 G C -0.754 174.268 174.900 0.202 0.000 1.018 94 G CA 0.146 45.314 45.100 0.114 0.000 0.728 94 G HN 0.757 nan 8.290 nan 0.000 0.508 95 W N 1.872 123.197 121.300 0.042 0.000 2.362 95 W HA 0.511 5.210 4.660 0.064 0.000 0.316 95 W C 0.085 176.699 176.519 0.160 0.000 1.024 95 W CA -0.146 57.233 57.345 0.057 0.000 1.270 95 W CB 1.190 30.653 29.460 0.005 0.000 1.273 95 W HN 0.277 nan 8.180 nan 0.000 0.424 96 D N 3.401 123.653 120.400 -0.248 0.000 2.340 96 D HA 0.092 4.781 4.640 0.082 0.000 0.217 96 D C 0.382 176.537 176.300 -0.243 0.000 1.081 96 D CA 0.117 54.039 54.000 -0.131 0.000 0.842 96 D CB 0.369 41.088 40.800 -0.134 0.000 0.934 96 D HN 0.185 nan 8.370 nan 0.000 0.511 97 R N 0.065 120.188 120.500 -0.629 0.000 2.602 97 R HA 0.503 4.892 4.340 0.082 0.000 0.237 97 R C -2.434 174.028 176.300 0.269 0.000 1.219 97 R CA -2.099 53.819 56.100 -0.302 0.000 1.121 97 R CB 0.110 30.086 30.300 -0.539 0.000 1.408 97 R HN -0.048 nan 8.270 nan 0.000 0.559 98 P HA -0.007 nan 4.420 nan 0.000 0.266 98 P C -0.834 176.736 177.300 0.449 0.000 1.193 98 P CA 0.831 64.145 63.100 0.357 0.000 0.770 98 P CB 0.417 32.241 31.700 0.207 0.000 0.836 99 I N 2.609 123.362 120.570 0.304 0.000 2.534 99 I HA 0.346 4.565 4.170 0.082 0.000 0.288 99 I C -0.416 175.704 176.117 0.006 0.000 1.077 99 I CA -0.860 60.492 61.300 0.088 0.000 1.051 99 I CB 1.890 39.855 38.000 -0.058 0.000 1.234 99 I HN 0.178 nan 8.210 nan 0.000 0.425 100 L N 6.623 127.789 121.223 -0.094 0.000 2.307 100 L HA 0.641 5.030 4.340 0.082 0.000 0.284 100 L C -0.152 176.657 176.870 -0.102 0.000 1.023 100 L CA -0.060 54.688 54.840 -0.153 0.000 0.810 100 L CB 1.618 43.497 42.059 -0.300 0.000 1.231 100 L HN 0.709 nan 8.230 nan 0.000 0.423 101 T N -0.212 114.308 114.554 -0.057 0.000 2.797 101 T HA 0.486 4.885 4.350 0.082 0.000 0.279 101 T C -0.480 174.236 174.700 0.026 0.000 0.991 101 T CA -0.979 61.119 62.100 -0.004 0.000 0.979 101 T CB 1.318 70.202 68.868 0.028 0.000 0.943 101 T HN 0.635 nan 8.240 nan 0.000 0.444 102 D N 1.670 122.105 120.400 0.058 0.000 2.384 102 D HA 0.213 4.902 4.640 0.082 0.000 0.244 102 D C 1.406 177.778 176.300 0.119 0.000 1.251 102 D CA -0.428 53.624 54.000 0.087 0.000 0.961 102 D CB 0.419 41.275 40.800 0.094 0.000 1.116 102 D HN 0.499 nan 8.370 nan 0.000 0.484 103 S N -1.598 114.192 115.700 0.150 0.000 2.496 103 S HA 0.205 4.724 4.470 0.082 0.000 0.224 103 S C 1.844 176.644 174.600 0.333 0.000 0.996 103 S CA 0.386 58.744 58.200 0.263 0.000 0.927 103 S CB -0.587 62.810 63.200 0.328 0.000 0.774 103 S HN 1.297 nan 8.310 nan 0.000 0.524 104 G N 0.302 109.240 108.800 0.230 0.000 2.195 104 G HA2 -0.214 3.795 3.960 0.082 0.000 0.246 104 G HA3 -0.214 3.795 3.960 0.082 0.000 0.246 104 G C 1.011 176.002 174.900 0.152 0.000 0.984 104 G CA 0.157 45.385 45.100 0.213 0.000 0.633 104 G HN 0.972 nan 8.290 nan 0.000 0.525 105 G N 0.221 109.113 108.800 0.154 0.000 2.418 105 G HA2 0.065 4.074 3.960 0.082 0.000 0.217 105 G HA3 0.065 4.074 3.960 0.082 0.000 0.217 105 G C 1.480 176.312 174.900 -0.113 0.000 1.158 105 G CA 1.604 46.652 45.100 -0.085 0.000 0.771 105 G HN 0.710 nan 8.290 nan 0.000 0.545 106 F N 1.297 121.130 119.950 -0.194 0.000 2.102 106 F HA -0.047 4.528 4.527 0.081 0.000 0.298 106 F C 2.862 178.494 175.800 -0.280 0.000 1.105 106 F CA 1.848 59.729 58.000 -0.197 0.000 1.239 106 F CB -0.293 38.619 39.000 -0.146 0.000 0.991 106 F HN 0.164 nan 8.300 nan 0.000 0.474 107 Q N -0.288 119.250 119.800 -0.437 0.000 2.119 107 Q HA -0.132 4.257 4.340 0.082 0.000 0.201 107 Q C 2.302 177.618 176.000 -1.141 0.000 0.972 107 Q CA 1.758 57.061 55.803 -0.833 0.000 0.847 107 Q CB -0.424 27.797 28.738 -0.862 0.000 0.903 107 Q HN 0.341 nan 8.270 nan 0.000 0.433 108 V N 0.212 119.556 119.914 -0.950 0.000 2.287 108 V HA -0.311 3.858 4.120 0.082 0.000 0.248 108 V C 2.050 177.804 176.094 -0.567 0.000 1.053 108 V CA 1.569 63.340 62.300 -0.881 0.000 1.027 108 V CB -0.433 30.989 31.823 -0.668 0.000 0.646 108 V HN 0.465 nan 8.190 nan 0.000 0.447 109 M N 0.546 119.868 119.600 -0.464 0.000 2.175 109 M HA -0.069 4.460 4.480 0.082 0.000 0.264 109 M C 2.364 178.430 176.300 -0.391 0.000 1.063 109 M CA 2.187 57.280 55.300 -0.345 0.000 1.119 109 M CB -1.412 31.019 32.600 -0.280 0.000 1.377 109 M HN 0.637 nan 8.290 nan 0.000 0.415 110 S N -1.034 114.313 115.700 -0.587 0.000 2.486 110 S HA 0.110 4.629 4.470 0.082 0.000 0.220 110 S C 1.658 176.019 174.600 -0.399 0.000 1.011 110 S CA 0.156 58.049 58.200 -0.511 0.000 0.921 110 S CB 0.037 62.796 63.200 -0.735 0.000 0.785 110 S HN 0.283 nan 8.310 nan 0.000 0.517 111 L N 1.798 122.720 121.223 -0.501 0.000 2.547 111 L HA 0.409 4.798 4.340 0.082 0.000 0.218 111 L C 1.388 178.122 176.870 -0.228 0.000 1.048 111 L CA 0.637 55.227 54.840 -0.416 0.000 0.859 111 L CB -0.257 41.435 42.059 -0.611 0.000 1.128 111 L HN 0.445 nan 8.230 nan 0.000 0.483 112 S N -1.414 114.156 115.700 -0.217 0.000 2.655 112 S HA 0.601 5.120 4.470 0.082 0.000 0.265 112 S C 0.303 174.955 174.600 0.086 0.000 1.240 112 S CA -0.491 57.770 58.200 0.101 0.000 0.986 112 S CB 1.420 64.745 63.200 0.208 0.000 0.985 112 S HN 0.089 nan 8.310 nan 0.000 0.562 113 S N -0.383 115.425 115.700 0.180 0.000 2.709 113 S HA 0.609 5.128 4.470 0.082 0.000 0.302 113 S C -0.380 174.308 174.600 0.147 0.000 1.127 113 S CA -1.008 57.267 58.200 0.125 0.000 0.905 113 S CB 0.741 64.009 63.200 0.112 0.000 1.151 113 S HN 0.906 nan 8.310 nan 0.000 0.510 114 L N 0.823 122.107 121.223 0.102 0.000 3.739 114 L HA -0.174 4.215 4.340 0.082 0.000 0.442 114 L C 0.591 177.539 176.870 0.128 0.000 1.241 114 L CA 0.277 55.174 54.840 0.096 0.000 0.819 114 L CB -2.261 39.849 42.059 0.085 0.000 1.679 114 L HN 0.855 nan 8.230 nan 0.000 0.889 115 T N -2.007 112.626 114.554 0.132 0.000 2.851 115 T HA 0.369 4.768 4.350 0.082 0.000 0.298 115 T C 0.020 174.800 174.700 0.132 0.000 0.977 115 T CA -0.623 61.577 62.100 0.166 0.000 1.126 115 T CB 2.099 71.037 68.868 0.117 0.000 0.916 115 T HN 0.322 nan 8.240 nan 0.000 0.529 116 K N 3.279 123.773 120.400 0.157 0.000 2.449 116 K HA 0.247 4.616 4.320 0.082 0.000 0.257 116 K C -0.337 176.357 176.600 0.156 0.000 0.989 116 K CA -0.516 55.847 56.287 0.127 0.000 0.916 116 K CB 0.885 33.447 32.500 0.104 0.000 1.136 116 K HN 0.730 nan 8.250 nan 0.000 0.439 117 Q N 1.657 121.544 119.800 0.145 0.000 2.222 117 Q HA 0.389 4.778 4.340 0.082 0.000 0.252 117 Q C -0.592 175.513 176.000 0.175 0.000 0.926 117 Q CA -0.685 55.230 55.803 0.187 0.000 0.899 117 Q CB 1.937 30.770 28.738 0.157 0.000 1.250 117 Q HN 0.763 nan 8.270 nan 0.000 0.441 118 S N -0.443 115.403 115.700 0.243 0.000 2.672 118 S HA 0.195 4.714 4.470 0.082 0.000 0.271 118 S C 0.280 175.084 174.600 0.340 0.000 1.171 118 S CA -0.791 57.538 58.200 0.216 0.000 0.817 118 S CB 1.244 64.543 63.200 0.166 0.000 1.150 118 S HN 0.642 nan 8.310 nan 0.000 0.478 119 E N 0.495 120.861 120.200 0.277 0.000 2.268 119 E HA -0.049 4.350 4.350 0.082 0.000 0.195 119 E C 1.546 178.438 176.600 0.487 0.000 0.995 119 E CA 1.670 58.296 56.400 0.376 0.000 0.836 119 E CB -0.117 29.718 29.700 0.224 0.000 0.763 119 E HN 0.654 nan 8.360 nan 0.000 0.491 120 E N -0.774 119.594 120.200 0.281 0.000 2.112 120 E HA 0.127 4.526 4.350 0.082 0.000 0.190 120 E C 0.800 177.399 176.600 -0.001 0.000 0.979 120 E CA 1.149 57.625 56.400 0.127 0.000 0.814 120 E CB 0.140 29.884 29.700 0.073 0.000 0.762 120 E HN 0.246 nan 8.360 nan 0.000 0.460 121 G N -1.546 107.331 108.800 0.128 0.000 2.512 121 G HA2 0.276 4.285 3.960 0.082 0.000 0.181 121 G HA3 0.276 4.285 3.960 0.082 0.000 0.181 121 G C -1.601 173.453 174.900 0.258 0.000 1.173 121 G CA -0.223 44.881 45.100 0.007 0.000 0.988 121 G HN 0.379 nan 8.290 nan 0.000 0.485 122 V N 0.200 120.251 119.914 0.228 0.000 2.808 122 V HA 0.780 4.949 4.120 0.082 0.000 0.308 122 V C -0.800 175.495 176.094 0.334 0.000 1.099 122 V CA -0.028 62.456 62.300 0.307 0.000 0.920 122 V CB 1.969 34.016 31.823 0.373 0.000 1.014 122 V HN 1.068 nan 8.190 nan 0.000 0.425 123 T N 7.472 122.200 114.554 0.290 0.000 2.855 123 T HA 0.860 5.259 4.350 0.082 0.000 0.281 123 T C -0.900 174.007 174.700 0.344 0.000 1.007 123 T CA -0.099 62.133 62.100 0.220 0.000 1.009 123 T CB 1.095 70.015 68.868 0.087 0.000 0.983 123 T HN 0.829 nan 8.240 nan 0.000 0.455 124 F N -0.451 119.569 119.950 0.116 0.000 2.741 124 F HA 0.872 5.447 4.527 0.081 0.000 0.313 124 F C -1.538 174.356 175.800 0.156 0.000 1.153 124 F CA -1.622 56.456 58.000 0.130 0.000 0.931 124 F CB 0.977 40.070 39.000 0.154 0.000 1.335 124 F HN 0.092 nan 8.300 nan 0.000 0.460 125 K N 0.896 121.461 120.400 0.275 0.000 2.221 125 K HA 0.547 4.916 4.320 0.082 0.000 0.258 125 K C -0.349 176.474 176.600 0.373 0.000 0.944 125 K CA -0.791 55.609 56.287 0.190 0.000 0.823 125 K CB 1.828 34.405 32.500 0.129 0.000 1.113 125 K HN 0.796 nan 8.250 nan 0.000 0.431 126 S N 1.618 117.519 115.700 0.335 0.000 2.573 126 S HA -0.038 4.481 4.470 0.082 0.000 0.277 126 S C 1.089 175.864 174.600 0.292 0.000 1.346 126 S CA -0.088 58.314 58.200 0.337 0.000 1.034 126 S CB 0.260 63.561 63.200 0.169 0.000 0.879 126 S HN 0.780 nan 8.310 nan 0.000 0.528 127 H N 3.600 122.790 119.070 0.200 0.000 2.551 127 H HA 0.152 4.756 4.556 0.081 0.000 0.266 127 H C 1.316 176.709 175.328 0.108 0.000 0.964 127 H CA 0.175 56.317 56.048 0.156 0.000 1.180 127 H CB -0.258 29.612 29.762 0.181 0.000 1.408 127 H HN 0.457 nan 8.280 nan 0.000 0.563 128 L N 1.456 122.451 121.223 -0.380 0.000 2.127 128 L HA 0.075 4.464 4.340 0.082 0.000 0.203 128 L C 0.466 177.283 176.870 -0.089 0.000 1.080 128 L CA 1.677 56.348 54.840 -0.281 0.000 0.768 128 L CB -0.251 41.629 42.059 -0.298 0.000 0.924 128 L HN 0.491 nan 8.230 nan 0.000 0.444 129 D N -3.964 116.415 120.400 -0.035 0.000 3.225 129 D HA 0.383 5.072 4.640 0.082 0.000 0.294 129 D C 0.821 177.142 176.300 0.034 0.000 1.306 129 D CA 0.036 54.038 54.000 0.003 0.000 1.019 129 D CB 0.003 40.803 40.800 -0.000 0.000 1.344 129 D HN -0.174 nan 8.370 nan 0.000 0.615 130 G N -0.931 107.884 108.800 0.024 0.000 3.277 130 G HA2 0.244 4.253 3.960 0.082 0.000 0.243 130 G HA3 0.244 4.253 3.960 0.082 0.000 0.243 130 G C 0.249 175.151 174.900 0.003 0.000 1.107 130 G CA 0.173 45.288 45.100 0.025 0.000 0.771 130 G HN 0.606 nan 8.290 nan 0.000 0.544 131 S N 0.002 115.702 115.700 0.000 0.000 2.563 131 S HA 0.215 4.734 4.470 0.082 0.000 0.284 131 S C 0.294 174.793 174.600 -0.168 0.000 1.331 131 S CA -0.448 57.700 58.200 -0.088 0.000 1.047 131 S CB 1.562 64.731 63.200 -0.052 0.000 0.859 131 S HN 0.430 nan 8.310 nan 0.000 0.514 132 R N 1.849 122.144 120.500 -0.343 0.000 2.428 132 R HA 0.383 4.772 4.340 0.082 0.000 0.294 132 R C -0.739 175.110 176.300 -0.752 0.000 1.000 132 R CA -0.481 55.392 56.100 -0.379 0.000 0.960 132 R CB 0.483 30.634 30.300 -0.248 0.000 1.076 132 R HN 0.862 nan 8.270 nan 0.000 0.475 133 H N 3.263 122.002 119.070 -0.552 0.000 2.928 133 H HA 0.360 4.966 4.556 0.082 0.000 0.371 133 H C -0.854 174.026 175.328 -0.747 0.000 1.186 133 H CA -0.787 54.843 56.048 -0.696 0.000 1.134 133 H CB 2.154 31.369 29.762 -0.912 0.000 1.824 133 H HN 0.397 nan 8.280 nan 0.000 0.554 134 M N 2.359 121.832 119.600 -0.210 0.000 2.518 134 M HA 0.438 4.967 4.480 0.082 0.000 0.300 134 M C -2.074 174.313 176.300 0.146 0.000 1.175 134 M CA -0.872 54.423 55.300 -0.008 0.000 0.890 134 M CB 2.405 34.980 32.600 -0.043 0.000 1.710 134 M HN 0.480 nan 8.290 nan 0.000 0.453 135 L N 2.871 124.190 121.223 0.161 0.000 2.472 135 L HA 0.792 5.181 4.340 0.082 0.000 0.260 135 L C -1.042 175.577 176.870 -0.419 0.000 0.963 135 L CA 0.291 55.071 54.840 -0.100 0.000 0.829 135 L CB 2.273 44.361 42.059 0.050 0.000 1.348 135 L HN 0.982 nan 8.230 nan 0.000 0.408 136 S N 2.387 117.610 115.700 -0.796 0.000 2.672 136 S HA 0.673 5.192 4.470 0.082 0.000 0.271 136 S C -2.707 171.326 174.600 -0.946 0.000 1.171 136 S CA -0.965 56.721 58.200 -0.856 0.000 0.817 136 S CB 1.573 64.505 63.200 -0.447 0.000 1.150 136 S HN 0.328 nan 8.310 nan 0.000 0.478 137 P HA -0.045 nan 4.420 nan 0.000 0.215 137 P C 0.936 178.128 177.300 -0.180 0.000 1.157 137 P CA 1.549 64.499 63.100 -0.249 0.000 0.868 137 P CB -0.029 31.579 31.700 -0.154 0.000 0.788 138 E N -0.987 119.102 120.200 -0.185 0.000 2.051 138 E HA -0.186 4.213 4.350 0.082 0.000 0.192 138 E C 2.145 178.676 176.600 -0.115 0.000 0.991 138 E CA 1.049 57.385 56.400 -0.107 0.000 0.799 138 E CB -0.592 29.053 29.700 -0.091 0.000 0.748 138 E HN -0.004 nan 8.360 nan 0.000 0.449 139 R N 0.399 120.790 120.500 -0.182 0.000 2.090 139 R HA 0.025 4.414 4.340 0.082 0.000 0.228 139 R C 2.251 178.467 176.300 -0.140 0.000 1.110 139 R CA 1.598 57.610 56.100 -0.147 0.000 0.973 139 R CB -0.839 29.363 30.300 -0.162 0.000 0.869 139 R HN 0.156 nan 8.270 nan 0.000 0.440 140 S N -0.205 115.347 115.700 -0.247 0.000 2.355 140 S HA -0.038 4.481 4.470 0.082 0.000 0.222 140 S C 1.845 176.447 174.600 0.002 0.000 1.031 140 S CA 1.201 59.311 58.200 -0.149 0.000 0.993 140 S CB -0.215 62.846 63.200 -0.233 0.000 0.859 140 S HN 0.308 nan 8.310 nan 0.000 0.453 141 I N 2.001 122.585 120.570 0.022 0.000 2.286 141 I HA -0.115 4.104 4.170 0.082 0.000 0.248 141 I C 2.573 178.746 176.117 0.093 0.000 1.115 141 I CA 1.543 62.906 61.300 0.105 0.000 1.392 141 I CB -1.556 36.522 38.000 0.129 0.000 1.065 141 I HN 0.567 nan 8.210 nan 0.000 0.418 142 E N 1.256 121.482 120.200 0.043 0.000 2.077 142 E HA -0.198 4.201 4.350 0.082 0.000 0.193 142 E C 2.398 179.050 176.600 0.086 0.000 0.989 142 E CA 1.107 57.545 56.400 0.063 0.000 0.800 142 E CB 0.005 29.715 29.700 0.017 0.000 0.746 142 E HN 0.443 nan 8.360 nan 0.000 0.452 143 I N 0.852 121.448 120.570 0.043 0.000 2.252 143 I HA -0.279 3.940 4.170 0.082 0.000 0.245 143 I C 2.519 178.663 176.117 0.045 0.000 1.102 143 I CA 1.165 62.484 61.300 0.031 0.000 1.385 143 I CB -0.265 37.747 38.000 0.020 0.000 1.064 143 I HN 0.205 nan 8.210 nan 0.000 0.414 144 Q N -0.422 119.425 119.800 0.078 0.000 2.167 144 Q HA -0.268 4.121 4.340 0.082 0.000 0.202 144 Q C 2.083 178.142 176.000 0.098 0.000 0.970 144 Q CA 1.619 57.476 55.803 0.090 0.000 0.855 144 Q CB -0.305 28.507 28.738 0.123 0.000 0.911 144 Q HN 0.579 nan 8.270 nan 0.000 0.438 145 H N 0.863 119.949 119.070 0.027 0.000 2.357 145 H HA -0.044 4.561 4.556 0.083 0.000 0.301 145 H C 1.776 177.106 175.328 0.003 0.000 1.082 145 H CA 1.361 57.410 56.048 0.002 0.000 1.342 145 H CB -0.193 29.550 29.762 -0.032 0.000 1.389 145 H HN 0.109 nan 8.280 nan 0.000 0.511 146 L N -0.061 121.049 121.223 -0.188 0.000 2.079 146 L HA -0.165 4.224 4.340 0.082 0.000 0.210 146 L C 2.391 179.159 176.870 -0.170 0.000 1.081 146 L CA 1.068 55.769 54.840 -0.230 0.000 0.752 146 L CB -0.376 41.630 42.059 -0.088 0.000 0.896 146 L HN 0.334 nan 8.230 nan 0.000 0.433 147 L N -0.447 120.723 121.223 -0.087 0.000 2.291 147 L HA 0.006 4.395 4.340 0.082 0.000 0.214 147 L C 1.459 178.329 176.870 0.001 0.000 1.120 147 L CA 0.715 55.529 54.840 -0.043 0.000 0.799 147 L CB -0.669 41.383 42.059 -0.011 0.000 0.925 147 L HN 0.526 nan 8.230 nan 0.000 0.446 148 G N 0.405 109.191 108.800 -0.023 0.000 2.149 148 G HA2 -0.283 3.726 3.960 0.082 0.000 0.235 148 G HA3 -0.283 3.726 3.960 0.082 0.000 0.235 148 G C 0.337 175.347 174.900 0.185 0.000 1.018 148 G CA 0.388 45.521 45.100 0.054 0.000 0.728 148 G HN 0.332 nan 8.290 nan 0.000 0.508 149 S N -0.622 115.159 115.700 0.135 0.000 2.558 149 S HA 0.284 4.803 4.470 0.082 0.000 0.288 149 S C 1.387 176.093 174.600 0.176 0.000 1.318 149 S CA 0.722 59.013 58.200 0.150 0.000 1.056 149 S CB 0.482 63.739 63.200 0.096 0.000 0.853 149 S HN 0.301 nan 8.310 nan 0.000 0.505 150 D N 2.703 123.210 120.400 0.179 0.000 2.259 150 D HA 0.150 4.839 4.640 0.082 0.000 0.216 150 D C 0.187 176.549 176.300 0.102 0.000 0.961 150 D CA 0.913 55.007 54.000 0.157 0.000 0.878 150 D CB 0.219 41.125 40.800 0.175 0.000 1.009 150 D HN 0.493 nan 8.370 nan 0.000 0.490 151 I N 2.260 122.830 120.570 -0.001 0.000 2.382 151 I HA 0.149 4.368 4.170 0.082 0.000 0.285 151 I C -0.526 175.505 176.117 -0.143 0.000 1.007 151 I CA -0.563 60.631 61.300 -0.176 0.000 1.142 151 I CB 2.308 40.027 38.000 -0.467 0.000 1.289 151 I HN -0.349 nan 8.210 nan 0.000 0.453 152 V N 6.794 126.685 119.914 -0.039 0.000 2.465 152 V HA 0.378 4.547 4.120 0.082 0.000 0.279 152 V C 0.395 176.477 176.094 -0.020 0.000 1.045 152 V CA -0.512 61.815 62.300 0.046 0.000 0.938 152 V CB 1.497 33.470 31.823 0.250 0.000 0.986 152 V HN 0.568 nan 8.190 nan 0.000 0.467 153 M N 3.664 123.277 119.600 0.021 0.000 2.209 153 M HA 0.521 5.050 4.480 0.082 0.000 0.355 153 M C 0.296 176.642 176.300 0.076 0.000 1.171 153 M CA -0.525 54.795 55.300 0.034 0.000 1.069 153 M CB 1.248 33.882 32.600 0.056 0.000 1.622 153 M HN 0.745 nan 8.290 nan 0.000 0.459 154 A N 3.210 126.045 122.820 0.025 0.000 2.483 154 A HA 0.292 4.661 4.320 0.082 0.000 0.238 154 A C -0.555 177.128 177.584 0.164 0.000 1.070 154 A CA -0.190 51.901 52.037 0.090 0.000 0.770 154 A CB 0.002 18.990 19.000 -0.020 0.000 1.008 154 A HN 0.738 nan 8.150 nan 0.000 0.497 155 F N 2.488 122.493 119.950 0.092 0.000 2.420 155 F HA 0.455 5.031 4.527 0.081 0.000 0.352 155 F C 0.171 176.143 175.800 0.287 0.000 1.108 155 F CA -0.074 58.000 58.000 0.125 0.000 1.162 155 F CB 0.706 39.726 39.000 0.033 0.000 1.118 155 F HN 0.773 nan 8.300 nan 0.000 0.510 156 D N 3.186 123.426 120.400 -0.267 0.000 2.732 156 D HA 0.233 4.922 4.640 0.082 0.000 0.292 156 D C -1.615 174.581 176.300 -0.173 0.000 1.135 156 D CA -0.829 53.164 54.000 -0.012 0.000 1.071 156 D CB 1.106 41.872 40.800 -0.056 0.000 1.457 156 D HN 0.570 nan 8.370 nan 0.000 0.547 157 E N -0.141 119.942 120.200 -0.194 0.000 2.145 157 E HA 0.436 4.835 4.350 0.082 0.000 0.262 157 E C -0.889 175.622 176.600 -0.148 0.000 0.883 157 E CA -0.767 55.505 56.400 -0.214 0.000 0.748 157 E CB 0.837 30.277 29.700 -0.433 0.000 1.140 157 E HN 0.461 nan 8.360 nan 0.000 0.417 158 C N 3.003 122.254 119.300 -0.082 0.000 2.657 158 C HA 0.280 4.789 4.460 0.082 0.000 0.404 158 C C 0.403 175.386 174.990 -0.012 0.000 1.291 158 C CA -0.213 58.794 59.018 -0.019 0.000 2.218 158 C CB 0.417 28.211 27.740 0.090 0.000 2.687 158 C HN 0.661 nan 8.230 nan 0.000 0.634 159 T N 3.499 118.061 114.554 0.015 0.000 2.809 159 T HA 0.346 4.745 4.350 0.082 0.000 0.296 159 T C -2.265 172.478 174.700 0.071 0.000 1.015 159 T CA -0.417 61.702 62.100 0.032 0.000 0.954 159 T CB 0.803 69.696 68.868 0.041 0.000 0.950 159 T HN 0.520 nan 8.240 nan 0.000 0.450 160 P HA 0.130 nan 4.420 nan 0.000 0.268 160 P C -1.193 176.183 177.300 0.126 0.000 1.208 160 P CA -0.390 62.762 63.100 0.087 0.000 0.777 160 P CB 0.366 32.090 31.700 0.040 0.000 0.875 161 Y N 3.538 123.846 120.300 0.013 0.000 2.341 161 Y HA 0.452 5.052 4.550 0.082 0.000 0.337 161 Y C -1.936 173.968 175.900 0.006 0.000 1.014 161 Y CA -2.263 55.838 58.100 0.002 0.000 1.111 161 Y CB 0.649 39.102 38.460 -0.011 0.000 1.194 161 Y HN 0.361 nan 8.280 nan 0.000 0.462 162 P HA 0.616 nan 4.420 nan 0.000 0.278 162 P C -1.750 175.422 177.300 -0.213 0.000 1.258 162 P CA -0.545 62.075 63.100 -0.800 0.000 0.811 162 P CB 1.667 32.912 31.700 -0.759 0.000 1.063 163 A N 0.677 123.465 122.820 -0.054 0.000 2.401 163 A HA 0.648 5.017 4.320 0.082 0.000 0.310 163 A C 0.136 177.845 177.584 0.209 0.000 1.075 163 A CA -0.533 51.558 52.037 0.091 0.000 0.746 163 A CB 1.113 20.208 19.000 0.159 0.000 1.277 163 A HN 0.671 nan 8.150 nan 0.000 0.425 164 T N -0.023 114.605 114.554 0.123 0.000 2.913 164 T HA 0.475 4.874 4.350 0.082 0.000 0.287 164 T C -1.979 172.700 174.700 -0.035 0.000 1.008 164 T CA -1.425 60.715 62.100 0.067 0.000 1.067 164 T CB 0.986 69.850 68.868 -0.007 0.000 0.996 164 T HN 0.251 nan 8.240 nan 0.000 0.513 165 P HA -0.175 nan 4.420 nan 0.000 0.216 165 P C 1.951 179.075 177.300 -0.294 0.000 1.157 165 P CA 1.301 63.998 63.100 -0.672 0.000 0.880 165 P CB -0.074 31.240 31.700 -0.643 0.000 0.791 166 S N -0.878 114.716 115.700 -0.176 0.000 2.353 166 S HA -0.201 4.318 4.470 0.082 0.000 0.222 166 S C 1.988 176.548 174.600 -0.068 0.000 1.035 166 S CA 1.330 59.466 58.200 -0.107 0.000 1.025 166 S CB -0.533 62.620 63.200 -0.079 0.000 0.902 166 S HN 0.008 nan 8.310 nan 0.000 0.440 167 R N 0.649 121.124 120.500 -0.041 0.000 2.075 167 R HA 0.053 4.442 4.340 0.082 0.000 0.232 167 R C 2.684 178.985 176.300 0.001 0.000 1.126 167 R CA 1.190 57.279 56.100 -0.018 0.000 0.963 167 R CB -0.623 29.676 30.300 -0.001 0.000 0.858 167 R HN 0.511 nan 8.270 nan 0.000 0.435 168 A N 1.448 124.295 122.820 0.045 0.000 1.933 168 A HA -0.118 4.251 4.320 0.082 0.000 0.218 168 A C 2.380 179.989 177.584 0.042 0.000 1.175 168 A CA 1.709 53.810 52.037 0.108 0.000 0.628 168 A CB -0.572 18.624 19.000 0.326 0.000 0.814 168 A HN 0.393 nan 8.150 nan 0.000 0.444 169 A N -0.666 122.146 122.820 -0.013 0.000 1.873 169 A HA -0.045 4.324 4.320 0.082 0.000 0.215 169 A C 2.458 180.015 177.584 -0.044 0.000 1.186 169 A CA 2.006 54.023 52.037 -0.033 0.000 0.616 169 A CB -0.895 18.064 19.000 -0.067 0.000 0.823 169 A HN 0.443 nan 8.150 nan 0.000 0.442 170 S N -0.456 115.212 115.700 -0.052 0.000 2.356 170 S HA -0.154 4.365 4.470 0.082 0.000 0.223 170 S C 2.359 176.897 174.600 -0.102 0.000 1.032 170 S CA 1.564 59.722 58.200 -0.069 0.000 1.005 170 S CB -0.389 62.774 63.200 -0.062 0.000 0.867 170 S HN 0.665 nan 8.310 nan 0.000 0.449 171 S N 0.973 116.617 115.700 -0.094 0.000 2.368 171 S HA -0.047 4.472 4.470 0.082 0.000 0.224 171 S C 1.970 176.482 174.600 -0.147 0.000 1.029 171 S CA 1.106 59.222 58.200 -0.140 0.000 0.988 171 S CB -0.361 62.783 63.200 -0.093 0.000 0.838 171 S HN 0.416 nan 8.310 nan 0.000 0.462 172 M N 1.383 120.936 119.600 -0.079 0.000 2.117 172 M HA -0.085 4.444 4.480 0.082 0.000 0.262 172 M C 1.730 177.986 176.300 -0.073 0.000 1.065 172 M CA 1.818 57.083 55.300 -0.057 0.000 1.114 172 M CB -1.030 31.566 32.600 -0.006 0.000 1.361 172 M HN 0.390 nan 8.290 nan 0.000 0.408 173 E N -0.296 119.859 120.200 -0.075 0.000 2.077 173 E HA -0.236 4.163 4.350 0.082 0.000 0.193 173 E C 2.152 178.683 176.600 -0.115 0.000 0.989 173 E CA 1.408 57.767 56.400 -0.067 0.000 0.800 173 E CB -0.299 29.367 29.700 -0.056 0.000 0.746 173 E HN 0.536 nan 8.360 nan 0.000 0.452 174 R N 0.719 121.090 120.500 -0.215 0.000 2.092 174 R HA -0.085 4.304 4.340 0.082 0.000 0.231 174 R C 2.231 178.229 176.300 -0.504 0.000 1.119 174 R CA 1.511 57.367 56.100 -0.407 0.000 0.970 174 R CB -0.041 29.912 30.300 -0.578 0.000 0.864 174 R HN -0.032 nan 8.270 nan 0.000 0.440 175 S N 0.373 115.866 115.700 -0.344 0.000 2.382 175 S HA -0.090 4.429 4.470 0.082 0.000 0.228 175 S C 1.792 176.398 174.600 0.010 0.000 1.027 175 S CA 1.224 59.320 58.200 -0.172 0.000 0.991 175 S CB -0.036 63.090 63.200 -0.123 0.000 0.823 175 S HN 0.294 nan 8.310 nan 0.000 0.469 176 M N 1.056 120.658 119.600 0.003 0.000 2.254 176 M HA 0.069 4.598 4.480 0.082 0.000 0.265 176 M C 1.975 178.356 176.300 0.135 0.000 1.066 176 M CA 1.180 56.528 55.300 0.080 0.000 1.123 176 M CB -1.129 31.506 32.600 0.058 0.000 1.388 176 M HN 0.243 nan 8.290 nan 0.000 0.425 177 R N -1.266 119.298 120.500 0.106 0.000 2.092 177 R HA -0.167 4.222 4.340 0.082 0.000 0.231 177 R C 1.996 178.513 176.300 0.361 0.000 1.119 177 R CA 1.185 57.395 56.100 0.184 0.000 0.970 177 R CB -0.230 30.157 30.300 0.145 0.000 0.864 177 R HN 0.372 nan 8.270 nan 0.000 0.440 178 W N 0.492 121.853 121.300 0.103 0.000 2.519 178 W HA 0.106 4.815 4.660 0.081 0.000 0.266 178 W C 2.222 178.834 176.519 0.154 0.000 1.253 178 W CA 0.307 57.735 57.345 0.137 0.000 1.274 178 W CB -0.627 28.922 29.460 0.149 0.000 1.114 178 W HN 0.156 nan 8.180 nan 0.000 0.596 179 A N 0.243 123.279 122.820 0.359 0.000 1.898 179 A HA -0.180 4.189 4.320 0.082 0.000 0.216 179 A C 2.039 179.849 177.584 0.376 0.000 1.181 179 A CA 2.031 54.271 52.037 0.339 0.000 0.620 179 A CB -0.540 18.637 19.000 0.295 0.000 0.819 179 A HN 0.078 nan 8.150 nan 0.000 0.442 180 K N 0.290 120.859 120.400 0.280 0.000 2.057 180 K HA -0.055 4.314 4.320 0.082 0.000 0.206 180 K C 2.040 178.739 176.600 0.165 0.000 1.050 180 K CA 1.604 58.004 56.287 0.188 0.000 0.935 180 K CB -0.356 32.232 32.500 0.146 0.000 0.715 180 K HN 0.444 nan 8.250 nan 0.000 0.439 181 R N -0.205 120.408 120.500 0.188 0.000 2.081 181 R HA -0.014 4.375 4.340 0.082 0.000 0.235 181 R C 2.408 178.789 176.300 0.134 0.000 1.131 181 R CA 1.593 57.775 56.100 0.135 0.000 0.960 181 R CB -0.306 30.062 30.300 0.113 0.000 0.856 181 R HN 0.137 nan 8.270 nan 0.000 0.436 182 S N 0.520 116.334 115.700 0.189 0.000 2.356 182 S HA -0.167 4.352 4.470 0.082 0.000 0.223 182 S C 1.810 176.538 174.600 0.212 0.000 1.032 182 S CA 1.431 59.753 58.200 0.203 0.000 1.005 182 S CB -0.218 63.131 63.200 0.249 0.000 0.867 182 S HN 0.199 nan 8.310 nan 0.000 0.449 183 R N 2.171 122.791 120.500 0.201 0.000 2.083 183 R HA -0.108 4.281 4.340 0.082 0.000 0.237 183 R C 1.373 177.741 176.300 0.113 0.000 1.137 183 R CA 2.041 58.193 56.100 0.086 0.000 0.951 183 R CB -1.109 29.136 30.300 -0.091 0.000 0.851 183 R HN 0.247 nan 8.270 nan 0.000 0.434 184 D N 0.106 120.562 120.400 0.094 0.000 2.144 184 D HA -0.067 4.622 4.640 0.082 0.000 0.200 184 D C 1.735 178.088 176.300 0.089 0.000 0.978 184 D CA 1.694 55.741 54.000 0.077 0.000 0.833 184 D CB -0.440 40.393 40.800 0.056 0.000 0.961 184 D HN 0.389 nan 8.370 nan 0.000 0.470 185 A N 0.612 123.494 122.820 0.103 0.000 1.877 185 A HA -0.181 4.188 4.320 0.082 0.000 0.216 185 A C 2.134 179.780 177.584 0.103 0.000 1.186 185 A CA 1.119 53.203 52.037 0.077 0.000 0.620 185 A CB -1.079 17.964 19.000 0.072 0.000 0.822 185 A HN 0.248 nan 8.150 nan 0.000 0.443 186 F N 1.329 121.283 119.950 0.007 0.000 2.095 186 F HA -0.199 4.377 4.527 0.081 0.000 0.298 186 F C 1.710 177.498 175.800 -0.020 0.000 1.104 186 F CA 2.219 60.221 58.000 0.003 0.000 1.232 186 F CB -0.189 38.835 39.000 0.041 0.000 0.987 186 F HN 0.243 nan 8.300 nan 0.000 0.475 187 D N -0.468 120.100 120.400 0.280 0.000 2.219 187 D HA -0.116 4.573 4.640 0.082 0.000 0.205 187 D C 2.329 178.631 176.300 0.002 0.000 0.970 187 D CA 1.322 55.406 54.000 0.139 0.000 0.851 187 D CB -0.288 40.588 40.800 0.126 0.000 0.943 187 D HN 0.260 nan 8.370 nan 0.000 0.488 188 S N -0.184 115.508 115.700 -0.012 0.000 2.522 188 S HA -0.041 4.478 4.470 0.082 0.000 0.227 188 S C 1.194 175.734 174.600 -0.099 0.000 0.986 188 S CA -0.063 58.111 58.200 -0.043 0.000 0.929 188 S CB 0.309 63.493 63.200 -0.027 0.000 0.769 188 S HN 0.148 nan 8.310 nan 0.000 0.529 189 R N 2.313 122.712 120.500 -0.169 0.000 2.369 189 R HA 0.169 4.558 4.340 0.082 0.000 0.310 189 R C 1.562 177.701 176.300 -0.269 0.000 1.141 189 R CA -0.303 55.643 56.100 -0.257 0.000 1.116 189 R CB 0.200 30.269 30.300 -0.386 0.000 1.135 189 R HN -0.022 nan 8.270 nan 0.000 0.529 190 K N 3.133 123.428 120.400 -0.175 0.000 2.049 190 K HA -0.306 4.063 4.320 0.082 0.000 0.219 190 K C 1.041 177.557 176.600 -0.141 0.000 1.056 190 K CA 2.414 58.623 56.287 -0.130 0.000 0.946 190 K CB -0.029 32.422 32.500 -0.082 0.000 0.723 190 K HN 0.745 nan 8.250 nan 0.000 0.453 191 E N 0.184 120.302 120.200 -0.137 0.000 2.153 191 E HA -0.241 4.158 4.350 0.082 0.000 0.194 191 E C 2.239 178.771 176.600 -0.113 0.000 0.988 191 E CA 1.357 57.708 56.400 -0.082 0.000 0.811 191 E CB -0.005 29.691 29.700 -0.007 0.000 0.746 191 E HN 0.528 nan 8.360 nan 0.000 0.466 192 Q N -0.227 119.419 119.800 -0.257 0.000 2.062 192 Q HA -0.091 4.298 4.340 0.082 0.000 0.196 192 Q C 2.072 177.728 176.000 -0.572 0.000 0.967 192 Q CA 1.211 56.793 55.803 -0.369 0.000 0.832 192 Q CB -0.151 28.258 28.738 -0.548 0.000 0.899 192 Q HN 0.301 nan 8.270 nan 0.000 0.442 193 A N 0.780 123.235 122.820 -0.608 0.000 1.972 193 A HA -0.203 4.165 4.320 0.082 0.000 0.219 193 A C 1.671 179.234 177.584 -0.035 0.000 1.169 193 A CA 1.652 53.475 52.037 -0.355 0.000 0.635 193 A CB -0.390 18.521 19.000 -0.149 0.000 0.810 193 A HN 0.532 nan 8.150 nan 0.000 0.446 194 E N -0.741 119.425 120.200 -0.056 0.000 2.299 194 E HA -0.022 4.377 4.350 0.082 0.000 0.193 194 E C 0.953 177.579 176.600 0.044 0.000 0.998 194 E CA 0.600 57.008 56.400 0.013 0.000 0.851 194 E CB 0.028 29.726 29.700 -0.004 0.000 0.795 194 E HN 0.581 nan 8.360 nan 0.000 0.492 195 N N -0.306 118.413 118.700 0.031 0.000 2.273 195 N HA 0.133 4.922 4.740 0.082 0.000 0.192 195 N C 0.080 175.657 175.510 0.112 0.000 1.132 195 N CA 0.169 53.256 53.050 0.062 0.000 0.887 195 N CB 1.193 39.701 38.487 0.035 0.000 1.048 195 N HN -0.036 nan 8.380 nan 0.000 0.490 196 A N 0.489 123.395 122.820 0.144 0.000 2.312 196 A HA 0.884 5.253 4.320 0.082 0.000 0.310 196 A C -0.787 177.027 177.584 0.383 0.000 1.139 196 A CA -0.445 51.740 52.037 0.246 0.000 0.886 196 A CB 1.221 20.374 19.000 0.255 0.000 1.350 196 A HN 0.097 nan 8.150 nan 0.000 0.479 197 A N -0.533 122.453 122.820 0.276 0.000 2.384 197 A HA 0.748 5.117 4.320 0.082 0.000 0.312 197 A C -1.164 176.343 177.584 -0.128 0.000 1.113 197 A CA -0.483 51.561 52.037 0.011 0.000 0.779 197 A CB 1.187 20.019 19.000 -0.280 0.000 1.307 197 A HN 0.993 nan 8.150 nan 0.000 0.436 198 L N 1.470 122.464 121.223 -0.383 0.000 2.381 198 L HA 0.648 5.037 4.340 0.082 0.000 0.274 198 L C -1.800 175.111 176.870 0.068 0.000 0.988 198 L CA -0.501 54.108 54.840 -0.386 0.000 0.824 198 L CB 1.394 42.873 42.059 -0.966 0.000 1.263 198 L HN 0.690 nan 8.230 nan 0.000 0.410 199 F N 1.771 121.552 119.950 -0.282 0.000 2.450 199 F HA 0.647 5.224 4.527 0.083 0.000 0.332 199 F C 0.881 176.290 175.800 -0.650 0.000 1.093 199 F CA -0.973 56.802 58.000 -0.376 0.000 1.003 199 F CB 2.049 40.913 39.000 -0.227 0.000 1.151 199 F HN 0.382 nan 8.300 nan 0.000 0.474 200 G N 2.598 110.784 108.800 -1.023 0.000 2.434 200 G HA2 0.670 4.679 3.960 0.082 0.000 0.330 200 G HA3 0.670 4.679 3.960 0.082 0.000 0.330 200 G C -1.122 173.470 174.900 -0.514 0.000 1.155 200 G CA -0.630 43.639 45.100 -1.386 0.000 0.917 200 G HN 0.520 nan 8.290 nan 0.000 0.493 201 I N 0.566 120.937 120.570 -0.331 0.000 2.418 201 I HA 0.236 4.455 4.170 0.082 0.000 0.287 201 I C 0.151 176.210 176.117 -0.097 0.000 1.008 201 I CA -0.534 60.670 61.300 -0.160 0.000 1.104 201 I CB 2.045 39.964 38.000 -0.136 0.000 1.264 201 I HN 0.411 nan 8.210 nan 0.000 0.438 202 Q N 5.822 125.587 119.800 -0.058 0.000 2.314 202 Q HA 0.230 4.619 4.340 0.082 0.000 0.258 202 Q C -0.843 175.131 176.000 -0.043 0.000 0.954 202 Q CA -0.185 55.601 55.803 -0.029 0.000 0.890 202 Q CB 1.128 29.854 28.738 -0.020 0.000 1.210 202 Q HN 0.522 nan 8.270 nan 0.000 0.410 203 Q N 1.064 120.852 119.800 -0.020 0.000 3.105 203 Q HA 0.566 4.955 4.340 0.082 0.000 0.280 203 Q C 0.044 176.060 176.000 0.027 0.000 1.042 203 Q CA 0.056 55.850 55.803 -0.015 0.000 0.857 203 Q CB 1.751 30.473 28.738 -0.027 0.000 1.468 203 Q HN 0.958 nan 8.270 nan 0.000 0.494 204 G N -0.403 108.430 108.800 0.055 0.000 2.198 204 G HA2 -0.179 3.830 3.960 0.082 0.000 0.156 204 G HA3 -0.179 3.830 3.960 0.082 0.000 0.156 204 G C 0.356 175.356 174.900 0.167 0.000 1.012 204 G CA 0.972 46.149 45.100 0.128 0.000 0.692 204 G HN 0.808 nan 8.290 nan 0.000 0.492 205 S N -2.170 113.574 115.700 0.074 0.000 3.949 205 S HA -0.359 4.160 4.470 0.082 0.000 0.626 205 S C 1.766 176.289 174.600 -0.129 0.000 2.168 205 S CA 3.468 61.658 58.200 -0.017 0.000 4.124 205 S CB -1.265 61.940 63.200 0.008 0.000 0.220 205 S HN 2.030 nan 8.310 nan 0.000 0.750 206 V N -0.105 119.552 119.914 -0.429 0.000 3.444 206 V HA 0.568 4.737 4.120 0.082 0.000 0.308 206 V C 0.147 176.077 176.094 -0.274 0.000 1.371 206 V CA 0.214 62.328 62.300 -0.310 0.000 1.141 206 V CB -0.575 31.069 31.823 -0.299 0.000 1.037 206 V HN 0.471 nan 8.190 nan 0.000 0.433 207 F N 1.268 121.313 119.950 0.158 0.000 2.391 207 F HA 0.511 5.087 4.527 0.082 0.000 0.359 207 F C 1.578 177.376 175.800 -0.004 0.000 1.122 207 F CA -0.866 57.168 58.000 0.058 0.000 1.120 207 F CB 1.341 40.352 39.000 0.019 0.000 1.142 207 F HN 0.136 nan 8.300 nan 0.000 0.483 208 E N 3.081 123.197 120.200 -0.139 0.000 2.058 208 E HA -0.289 4.110 4.350 0.082 0.000 0.194 208 E C 1.974 178.483 176.600 -0.152 0.000 0.997 208 E CA 1.949 58.048 56.400 -0.500 0.000 0.801 208 E CB 0.039 29.120 29.700 -1.032 0.000 0.746 208 E HN 0.747 nan 8.360 nan 0.000 0.450 209 N N 1.076 119.729 118.700 -0.078 0.000 2.120 209 N HA -0.218 4.571 4.740 0.082 0.000 0.188 209 N C 2.068 177.583 175.510 0.008 0.000 1.024 209 N CA 1.464 54.490 53.050 -0.039 0.000 0.852 209 N CB -0.711 37.751 38.487 -0.040 0.000 1.003 209 N HN 0.315 nan 8.380 nan 0.000 0.424 210 L N -0.070 121.190 121.223 0.063 0.000 2.093 210 L HA 0.032 4.421 4.340 0.082 0.000 0.208 210 L C 2.839 179.756 176.870 0.078 0.000 1.085 210 L CA 0.718 55.604 54.840 0.077 0.000 0.755 210 L CB -0.279 41.865 42.059 0.141 0.000 0.904 210 L HN 0.087 nan 8.230 nan 0.000 0.435 211 R N 0.011 120.575 120.500 0.108 0.000 2.096 211 R HA -0.185 4.204 4.340 0.082 0.000 0.235 211 R C 2.179 178.517 176.300 0.064 0.000 1.127 211 R CA 1.212 57.378 56.100 0.109 0.000 0.968 211 R CB -0.402 30.029 30.300 0.218 0.000 0.861 211 R HN 0.329 nan 8.270 nan 0.000 0.440 212 Q N 1.112 120.937 119.800 0.042 0.000 2.079 212 Q HA -0.117 4.272 4.340 0.082 0.000 0.200 212 Q C 1.927 177.933 176.000 0.011 0.000 0.974 212 Q CA 1.647 57.459 55.803 0.015 0.000 0.840 212 Q CB -0.016 28.717 28.738 -0.008 0.000 0.898 212 Q HN 0.363 nan 8.270 nan 0.000 0.430 213 Q N -0.811 118.998 119.800 0.014 0.000 2.084 213 Q HA -0.132 4.257 4.340 0.082 0.000 0.202 213 Q C 2.207 178.222 176.000 0.024 0.000 0.978 213 Q CA 1.475 57.287 55.803 0.014 0.000 0.844 213 Q CB -0.272 28.472 28.738 0.010 0.000 0.898 213 Q HN 0.364 nan 8.270 nan 0.000 0.426 214 S N 0.245 115.962 115.700 0.029 0.000 2.356 214 S HA -0.175 4.344 4.470 0.082 0.000 0.223 214 S C 2.024 176.648 174.600 0.041 0.000 1.032 214 S CA 1.136 59.358 58.200 0.035 0.000 1.005 214 S CB -0.245 62.973 63.200 0.029 0.000 0.867 214 S HN 0.455 nan 8.310 nan 0.000 0.449 215 A N 1.629 124.459 122.820 0.018 0.000 1.908 215 A HA -0.145 4.224 4.320 0.082 0.000 0.218 215 A C 1.918 179.497 177.584 -0.008 0.000 1.181 215 A CA 1.992 54.019 52.037 -0.016 0.000 0.627 215 A CB -0.961 18.010 19.000 -0.049 0.000 0.818 215 A HN 0.600 nan 8.150 nan 0.000 0.445 216 D N 0.059 120.463 120.400 0.006 0.000 2.117 216 D HA -0.062 4.627 4.640 0.082 0.000 0.197 216 D C 2.273 178.603 176.300 0.049 0.000 0.987 216 D CA 1.537 55.546 54.000 0.014 0.000 0.829 216 D CB -0.508 40.299 40.800 0.011 0.000 0.961 216 D HN 0.431 nan 8.370 nan 0.000 0.460 217 A N 0.811 123.671 122.820 0.066 0.000 1.902 217 A HA -0.157 4.212 4.320 0.082 0.000 0.217 217 A C 2.172 179.857 177.584 0.168 0.000 1.181 217 A CA 0.993 53.088 52.037 0.096 0.000 0.623 217 A CB -0.633 18.420 19.000 0.088 0.000 0.818 217 A HN 0.124 nan 8.150 nan 0.000 0.443 218 L N -0.431 120.920 121.223 0.214 0.000 2.017 218 L HA -0.102 4.287 4.340 0.082 0.000 0.208 218 L C 2.982 180.133 176.870 0.469 0.000 1.073 218 L CA 1.986 57.081 54.840 0.425 0.000 0.745 218 L CB -1.133 41.166 42.059 0.399 0.000 0.894 218 L HN 0.400 nan 8.230 nan 0.000 0.432 219 A N -0.959 122.002 122.820 0.234 0.000 1.933 219 A HA -0.236 4.133 4.320 0.082 0.000 0.218 219 A C 2.253 179.909 177.584 0.120 0.000 1.175 219 A CA 1.666 53.789 52.037 0.143 0.000 0.628 219 A CB -0.533 18.458 19.000 -0.016 0.000 0.814 219 A HN 0.436 nan 8.150 nan 0.000 0.444 220 E N 0.614 120.870 120.200 0.094 0.000 2.058 220 E HA -0.174 4.225 4.350 0.082 0.000 0.194 220 E C 1.663 178.283 176.600 0.033 0.000 0.997 220 E CA 1.807 58.241 56.400 0.057 0.000 0.801 220 E CB -0.438 29.295 29.700 0.055 0.000 0.746 220 E HN 0.649 nan 8.360 nan 0.000 0.450 221 I N -0.430 120.166 120.570 0.043 0.000 2.193 221 I HA 0.029 4.248 4.170 0.082 0.000 0.240 221 I C 1.019 176.995 176.117 -0.235 0.000 1.084 221 I CA 0.842 62.088 61.300 -0.089 0.000 1.365 221 I CB -0.476 37.469 38.000 -0.091 0.000 1.064 221 I HN 0.327 nan 8.210 nan 0.000 0.410 222 G N 1.024 109.706 108.800 -0.196 0.000 3.338 222 G HA2 -0.140 3.869 3.960 0.082 0.000 0.686 222 G HA3 -0.140 3.869 3.960 0.082 0.000 0.686 222 G C -0.880 173.658 174.900 -0.604 0.000 1.053 222 G CA -0.855 44.135 45.100 -0.182 0.000 0.852 222 G HN 0.065 nan 8.290 nan 0.000 0.545 223 F N 0.417 120.280 119.950 -0.145 0.000 2.650 223 F HA 0.559 5.135 4.527 0.082 0.000 0.320 223 F C 1.012 176.533 175.800 -0.465 0.000 1.091 223 F CA -0.973 56.767 58.000 -0.434 0.000 0.962 223 F CB 1.516 40.060 39.000 -0.760 0.000 1.363 223 F HN 0.331 nan 8.300 nan 0.000 0.482 224 D N 0.184 120.386 120.400 -0.329 0.000 2.289 224 D HA 0.210 4.899 4.640 0.082 0.000 0.207 224 D C 0.592 176.491 176.300 -0.668 0.000 0.966 224 D CA 0.819 54.538 54.000 -0.470 0.000 0.868 224 D CB 0.506 40.794 40.800 -0.854 0.000 0.943 224 D HN 0.586 nan 8.370 nan 0.000 0.514 225 G N -0.653 107.434 108.800 -1.187 0.000 2.677 225 G HA2 0.476 4.485 3.960 0.082 0.000 0.291 225 G HA3 0.476 4.485 3.960 0.082 0.000 0.291 225 G C -2.059 171.985 174.900 -1.427 0.000 1.435 225 G CA -0.721 43.361 45.100 -1.698 0.000 0.826 225 G HN -0.082 nan 8.290 nan 0.000 0.491 226 Y N -0.085 119.894 120.300 -0.536 0.000 2.373 226 Y HA 0.691 5.290 4.550 0.082 0.000 0.336 226 Y C 0.532 176.381 175.900 -0.086 0.000 0.979 226 Y CA -0.667 57.295 58.100 -0.229 0.000 1.080 226 Y CB 2.341 40.740 38.460 -0.102 0.000 1.190 226 Y HN 0.817 nan 8.280 nan 0.000 0.446 227 A N 2.178 125.026 122.820 0.047 0.000 2.295 227 A HA 0.783 5.152 4.320 0.082 0.000 0.318 227 A C -1.028 176.499 177.584 -0.095 0.000 1.134 227 A CA -0.720 51.307 52.037 -0.016 0.000 0.827 227 A CB 0.807 19.746 19.000 -0.102 0.000 1.136 227 A HN 0.534 nan 8.150 nan 0.000 0.493 228 V N 2.368 122.183 119.914 -0.166 0.000 2.318 228 V HA 0.536 4.705 4.120 0.082 0.000 0.271 228 V C 0.935 176.906 176.094 -0.206 0.000 1.030 228 V CA 0.171 62.379 62.300 -0.153 0.000 0.844 228 V CB 0.640 32.377 31.823 -0.143 0.000 1.015 228 V HN 1.110 nan 8.190 nan 0.000 0.460 229 G N 2.485 111.180 108.800 -0.175 0.000 2.521 229 G HA2 0.570 4.579 3.960 0.082 0.000 0.323 229 G HA3 0.570 4.579 3.960 0.082 0.000 0.323 229 G C 0.869 175.676 174.900 -0.154 0.000 1.211 229 G CA -0.008 44.974 45.100 -0.197 0.000 0.979 229 G HN 1.476 nan 8.290 nan 0.000 0.490 230 G N -1.787 106.917 108.800 -0.160 0.000 2.179 230 G HA2 -0.222 3.787 3.960 0.082 0.000 0.260 230 G HA3 -0.222 3.787 3.960 0.082 0.000 0.260 230 G C 0.309 175.129 174.900 -0.134 0.000 0.977 230 G CA 0.689 45.723 45.100 -0.110 0.000 0.641 230 G HN 0.612 nan 8.290 nan 0.000 0.533 231 L N -1.191 119.928 121.223 -0.174 0.000 2.298 231 L HA 0.710 5.099 4.340 0.082 0.000 0.268 231 L C 1.629 178.389 176.870 -0.184 0.000 1.010 231 L CA -0.558 54.172 54.840 -0.183 0.000 0.812 231 L CB 1.507 43.472 42.059 -0.156 0.000 1.331 231 L HN 1.215 nan 8.230 nan 0.000 0.450 232 A N 0.457 123.175 122.820 -0.170 0.000 2.869 232 A HA -0.125 4.244 4.320 0.082 0.000 0.280 232 A C 0.324 177.839 177.584 -0.115 0.000 1.458 232 A CA 0.805 52.766 52.037 -0.127 0.000 0.776 232 A CB -2.280 16.665 19.000 -0.093 0.000 1.028 232 A HN 0.961 nan 8.150 nan 0.000 0.547 233 V N -4.763 115.070 119.914 -0.136 0.000 3.078 233 V HA 0.698 4.867 4.120 0.082 0.000 0.344 233 V C 1.295 177.371 176.094 -0.030 0.000 1.409 233 V CA 0.630 62.905 62.300 -0.041 0.000 1.146 233 V CB -0.171 31.664 31.823 0.020 0.000 1.126 233 V HN 2.379 nan 8.190 nan 0.000 0.513 234 G N 1.511 110.242 108.800 -0.115 0.000 2.205 234 G HA2 -0.203 3.806 3.960 0.082 0.000 0.180 234 G HA3 -0.203 3.806 3.960 0.082 0.000 0.180 234 G C 0.739 175.511 174.900 -0.215 0.000 1.004 234 G CA 0.296 45.363 45.100 -0.054 0.000 0.670 234 G HN 0.668 nan 8.290 nan 0.000 0.496 235 E N 1.426 121.256 120.200 -0.617 0.000 2.371 235 E HA 0.379 4.778 4.350 0.082 0.000 0.194 235 E C 1.225 177.662 176.600 -0.271 0.000 1.012 235 E CA 1.305 57.265 56.400 -0.732 0.000 0.860 235 E CB -0.216 28.900 29.700 -0.973 0.000 0.811 235 E HN 2.003 nan 8.360 nan 0.000 0.502 236 G N 1.706 110.377 108.800 -0.215 0.000 2.719 236 G HA2 -0.293 3.716 3.960 0.082 0.000 0.686 236 G HA3 -0.293 3.716 3.960 0.082 0.000 0.686 236 G C 0.161 174.922 174.900 -0.231 0.000 1.201 236 G CA 0.071 45.073 45.100 -0.163 0.000 0.768 236 G HN 0.210 nan 8.290 nan 0.000 0.629 237 Q N 0.099 119.730 119.800 -0.280 0.000 2.077 237 Q HA -0.192 4.197 4.340 0.082 0.000 0.206 237 Q C 2.051 177.718 176.000 -0.556 0.000 0.989 237 Q CA 2.610 58.097 55.803 -0.528 0.000 0.853 237 Q CB -0.160 28.227 28.738 -0.586 0.000 0.907 237 Q HN 0.700 nan 8.270 nan 0.000 0.418 238 D N 0.102 120.322 120.400 -0.301 0.000 2.106 238 D HA -0.210 4.479 4.640 0.082 0.000 0.191 238 D C 1.761 178.011 176.300 -0.085 0.000 0.997 238 D CA 1.698 55.614 54.000 -0.141 0.000 0.834 238 D CB -0.192 40.565 40.800 -0.071 0.000 0.956 238 D HN 0.295 nan 8.370 nan 0.000 0.448 239 E N -0.046 120.089 120.200 -0.108 0.000 2.077 239 E HA -0.138 4.261 4.350 0.082 0.000 0.193 239 E C 2.034 178.565 176.600 -0.114 0.000 0.989 239 E CA 0.796 57.143 56.400 -0.088 0.000 0.800 239 E CB -0.267 29.368 29.700 -0.108 0.000 0.746 239 E HN 0.293 nan 8.360 nan 0.000 0.452 240 M N -0.770 118.730 119.600 -0.166 0.000 2.080 240 M HA -0.174 4.355 4.480 0.082 0.000 0.260 240 M C 1.380 177.705 176.300 0.042 0.000 1.068 240 M CA 1.527 56.753 55.300 -0.124 0.000 1.109 240 M CB -0.155 32.349 32.600 -0.159 0.000 1.342 240 M HN 0.117 nan 8.290 nan 0.000 0.405 241 F N 0.389 120.281 119.950 -0.097 0.000 2.134 241 F HA -0.131 4.445 4.527 0.081 0.000 0.299 241 F C 2.680 178.396 175.800 -0.141 0.000 1.097 241 F CA 1.485 59.433 58.000 -0.086 0.000 1.264 241 F CB -1.364 37.613 39.000 -0.039 0.000 1.001 241 F HN 0.271 nan 8.300 nan 0.000 0.479 242 R N 0.325 120.863 120.500 0.064 0.000 2.091 242 R HA -0.136 4.253 4.340 0.082 0.000 0.238 242 R C 2.139 178.232 176.300 -0.344 0.000 1.136 242 R CA 1.589 57.663 56.100 -0.043 0.000 0.959 242 R CB -0.426 29.888 30.300 0.024 0.000 0.856 242 R HN 0.128 nan 8.270 nan 0.000 0.437 243 V N 1.294 120.968 119.914 -0.400 0.000 2.358 243 V HA -0.236 3.933 4.120 0.082 0.000 0.246 243 V C 2.343 177.926 176.094 -0.852 0.000 1.047 243 V CA 1.605 63.421 62.300 -0.807 0.000 1.035 243 V CB -0.362 31.245 31.823 -0.360 0.000 0.658 243 V HN 0.347 nan 8.190 nan 0.000 0.452 244 L N -0.343 120.646 121.223 -0.391 0.000 2.083 244 L HA -0.177 4.212 4.340 0.082 0.000 0.209 244 L C 2.420 179.120 176.870 -0.282 0.000 1.083 244 L CA 1.418 56.101 54.840 -0.262 0.000 0.752 244 L CB -0.815 41.191 42.059 -0.087 0.000 0.899 244 L HN 0.340 nan 8.230 nan 0.000 0.433 245 D N 0.521 120.755 120.400 -0.276 0.000 2.133 245 D HA -0.236 4.453 4.640 0.082 0.000 0.192 245 D C 1.865 178.115 176.300 -0.083 0.000 1.001 245 D CA 1.935 55.845 54.000 -0.150 0.000 0.844 245 D CB -0.188 40.570 40.800 -0.069 0.000 0.944 245 D HN 0.501 nan 8.370 nan 0.000 0.447 246 F N -0.610 119.333 119.950 -0.011 0.000 2.714 246 F HA 0.371 4.948 4.527 0.082 0.000 0.294 246 F C 2.140 177.918 175.800 -0.037 0.000 1.120 246 F CA -0.158 57.831 58.000 -0.019 0.000 1.398 246 F CB -0.469 38.527 39.000 -0.007 0.000 1.120 246 F HN -0.256 nan 8.300 nan 0.000 0.589 247 S N 1.138 116.795 115.700 -0.072 0.000 2.362 247 S HA -0.069 4.450 4.470 0.082 0.000 0.221 247 S C 2.189 176.740 174.600 -0.082 0.000 1.032 247 S CA 1.267 59.468 58.200 0.000 0.000 0.973 247 S CB -0.557 62.568 63.200 -0.126 0.000 0.849 247 S HN 0.249 nan 8.310 nan 0.000 0.465 248 V N 2.865 122.691 119.914 -0.147 0.000 2.392 248 V HA -0.102 4.067 4.120 0.082 0.000 0.249 248 V C -0.925 175.032 176.094 -0.229 0.000 1.059 248 V CA 1.641 63.803 62.300 -0.230 0.000 1.051 248 V CB -1.840 29.867 31.823 -0.192 0.000 0.658 248 V HN 0.337 nan 8.190 nan 0.000 0.455 249 P HA -0.091 nan 4.420 nan 0.000 0.225 249 P C 1.704 178.962 177.300 -0.069 0.000 1.148 249 P CA 1.278 64.340 63.100 -0.063 0.000 0.779 249 P CB -0.111 31.586 31.700 -0.005 0.000 0.780 250 M N -1.992 117.563 119.600 -0.076 0.000 2.419 250 M HA 0.007 4.536 4.480 0.082 0.000 0.264 250 M C 0.724 176.934 176.300 -0.149 0.000 1.082 250 M CA 0.778 56.034 55.300 -0.074 0.000 1.119 250 M CB -0.450 32.132 32.600 -0.031 0.000 1.398 250 M HN -0.105 nan 8.290 nan 0.000 0.453 251 L N 0.764 121.847 121.223 -0.234 0.000 2.418 251 L HA 0.272 4.661 4.340 0.082 0.000 0.265 251 L C -2.095 174.634 176.870 -0.234 0.000 1.143 251 L CA -2.171 52.461 54.840 -0.347 0.000 0.809 251 L CB -0.326 41.471 42.059 -0.438 0.000 1.124 251 L HN -0.247 nan 8.230 nan 0.000 0.456 252 P HA -0.037 nan 4.420 nan 0.000 0.263 252 P C -0.089 177.307 177.300 0.160 0.000 1.195 252 P CA 0.222 63.277 63.100 -0.076 0.000 0.762 252 P CB 0.558 32.191 31.700 -0.111 0.000 0.799 253 D N 2.746 123.231 120.400 0.142 0.000 2.178 253 D HA -0.190 4.499 4.640 0.082 0.000 0.201 253 D C 1.027 177.438 176.300 0.185 0.000 0.980 253 D CA 1.169 55.293 54.000 0.206 0.000 0.842 253 D CB -0.030 40.842 40.800 0.121 0.000 0.948 253 D HN 0.379 nan 8.370 nan 0.000 0.472 254 D N -0.782 119.715 120.400 0.161 0.000 2.324 254 D HA -0.024 4.665 4.640 0.082 0.000 0.235 254 D C -0.076 176.422 176.300 0.330 0.000 1.095 254 D CA 0.228 54.337 54.000 0.183 0.000 0.871 254 D CB 0.032 40.906 40.800 0.123 0.000 0.906 254 D HN 0.020 nan 8.370 nan 0.000 0.522 255 K N 0.473 121.037 120.400 0.273 0.000 2.340 255 K HA 0.491 4.860 4.320 0.082 0.000 0.244 255 K C -2.823 173.605 176.600 -0.287 0.000 0.973 255 K CA -2.427 53.969 56.287 0.181 0.000 0.828 255 K CB 1.372 34.032 32.500 0.266 0.000 1.226 255 K HN -0.126 nan 8.250 nan 0.000 0.437 256 P HA 0.084 nan 4.420 nan 0.000 0.269 256 P C -0.849 176.209 177.300 -0.404 0.000 1.209 256 P CA 0.172 62.743 63.100 -0.881 0.000 0.776 256 P CB 0.349 31.624 31.700 -0.708 0.000 0.876 257 H N 1.969 120.956 119.070 -0.139 0.000 2.551 257 H HA 0.274 4.879 4.556 0.082 0.000 0.321 257 H C -0.951 174.368 175.328 -0.016 0.000 1.028 257 H CA -0.363 55.655 56.048 -0.050 0.000 1.215 257 H CB 0.438 30.174 29.762 -0.042 0.000 1.414 257 H HN 0.387 nan 8.280 nan 0.000 0.480 258 Y N 4.395 124.690 120.300 -0.007 0.000 2.356 258 Y HA 0.303 4.902 4.550 0.082 0.000 0.334 258 Y C -1.324 174.491 175.900 -0.141 0.000 0.958 258 Y CA -1.572 56.479 58.100 -0.082 0.000 1.196 258 Y CB 0.689 39.203 38.460 0.090 0.000 1.137 258 Y HN 0.468 nan 8.280 nan 0.000 0.485 259 L N 7.867 128.935 121.223 -0.258 0.000 2.282 259 L HA 0.435 4.824 4.340 0.082 0.000 0.287 259 L C -0.642 175.989 176.870 -0.399 0.000 1.075 259 L CA -0.254 54.384 54.840 -0.337 0.000 0.839 259 L CB 0.094 42.008 42.059 -0.243 0.000 1.219 259 L HN 0.707 nan 8.230 nan 0.000 0.434 260 M N 4.757 123.973 119.600 -0.640 0.000 2.228 260 M HA 0.277 4.806 4.480 0.082 0.000 0.351 260 M C 1.442 177.584 176.300 -0.263 0.000 1.233 260 M CA 0.754 55.705 55.300 -0.581 0.000 1.129 260 M CB 0.464 32.678 32.600 -0.643 0.000 1.604 260 M HN 0.846 nan 8.290 nan 0.000 0.457 261 G N 2.177 110.900 108.800 -0.128 0.000 2.166 261 G HA2 -0.200 3.809 3.960 0.082 0.000 0.260 261 G HA3 -0.200 3.809 3.960 0.082 0.000 0.260 261 G C -0.153 174.773 174.900 0.043 0.000 0.986 261 G CA -0.098 44.960 45.100 -0.070 0.000 0.683 261 G HN 0.581 nan 8.290 nan 0.000 0.527 262 V N 0.645 120.647 119.914 0.146 0.000 2.350 262 V HA 0.763 4.932 4.120 0.082 0.000 0.276 262 V C 0.968 177.297 176.094 0.393 0.000 1.028 262 V CA 0.449 62.898 62.300 0.250 0.000 0.860 262 V CB 1.094 33.098 31.823 0.301 0.000 0.990 262 V HN 0.716 nan 8.190 nan 0.000 0.453 263 G N 3.265 112.247 108.800 0.303 0.000 3.247 263 G HA2 0.627 4.636 3.960 0.082 0.000 0.226 263 G HA3 0.627 4.636 3.960 0.082 0.000 0.226 263 G C -0.483 174.541 174.900 0.206 0.000 1.220 263 G CA -0.947 44.363 45.100 0.351 0.000 0.875 263 G HN 0.702 nan 8.290 nan 0.000 0.606 264 K N -0.307 120.225 120.400 0.221 0.000 6.826 264 K HA -0.139 4.230 4.320 0.082 0.000 0.788 264 K C -2.105 174.445 176.600 -0.083 0.000 2.287 264 K CA 0.374 56.739 56.287 0.129 0.000 1.704 264 K CB 0.061 32.672 32.500 0.186 0.000 2.053 264 K HN 0.177 nan 8.250 nan 0.000 0.296 265 P HA -0.271 nan 4.420 nan 0.000 0.218 265 P C 0.761 177.914 177.300 -0.245 0.000 1.165 265 P CA 1.954 64.769 63.100 -0.475 0.000 0.922 265 P CB 0.082 31.481 31.700 -0.502 0.000 0.794 266 D N -1.556 118.876 120.400 0.054 0.000 2.144 266 D HA -0.158 4.531 4.640 0.082 0.000 0.199 266 D C 1.479 177.940 176.300 0.268 0.000 0.984 266 D CA 1.204 55.390 54.000 0.309 0.000 0.834 266 D CB -0.714 40.435 40.800 0.582 0.000 0.955 266 D HN 0.037 nan 8.370 nan 0.000 0.465 267 D N -0.325 120.194 120.400 0.198 0.000 2.097 267 D HA -0.102 4.587 4.640 0.082 0.000 0.195 267 D C 2.260 178.704 176.300 0.241 0.000 0.989 267 D CA 0.567 54.725 54.000 0.263 0.000 0.827 267 D CB -0.241 40.654 40.800 0.159 0.000 0.966 267 D HN 0.346 nan 8.370 nan 0.000 0.456 268 I N 0.343 120.888 120.570 -0.043 0.000 2.179 268 I HA -0.237 3.982 4.170 0.082 0.000 0.242 268 I C 2.389 178.402 176.117 -0.174 0.000 1.088 268 I CA 0.649 61.713 61.300 -0.393 0.000 1.357 268 I CB -0.234 37.317 38.000 -0.748 0.000 1.051 268 I HN -0.095 nan 8.210 nan 0.000 0.409 269 V N 1.127 120.974 119.914 -0.111 0.000 2.287 269 V HA -0.245 3.924 4.120 0.082 0.000 0.248 269 V C 2.592 178.764 176.094 0.130 0.000 1.053 269 V CA 2.284 64.603 62.300 0.032 0.000 1.027 269 V CB -1.450 30.316 31.823 -0.094 0.000 0.646 269 V HN 0.591 nan 8.190 nan 0.000 0.447 270 G N -0.689 108.170 108.800 0.099 0.000 2.422 270 G HA2 -0.160 3.849 3.960 0.082 0.000 0.218 270 G HA3 -0.160 3.849 3.960 0.082 0.000 0.218 270 G C 1.740 176.482 174.900 -0.264 0.000 1.146 270 G CA 0.989 45.952 45.100 -0.229 0.000 0.769 270 G HN 0.613 nan 8.290 nan 0.000 0.547 271 A N 0.159 123.040 122.820 0.102 0.000 1.898 271 A HA 0.119 4.488 4.320 0.082 0.000 0.216 271 A C 2.578 180.317 177.584 0.260 0.000 1.181 271 A CA 1.658 53.840 52.037 0.241 0.000 0.620 271 A CB -0.564 18.793 19.000 0.595 0.000 0.819 271 A HN 0.231 nan 8.150 nan 0.000 0.442 272 V N 0.314 120.434 119.914 0.344 0.000 2.343 272 V HA -0.259 3.910 4.120 0.082 0.000 0.247 272 V C 2.286 178.521 176.094 0.236 0.000 1.051 272 V CA 2.193 64.659 62.300 0.277 0.000 1.036 272 V CB -0.847 31.082 31.823 0.178 0.000 0.654 272 V HN 0.635 nan 8.190 nan 0.000 0.451 273 E N -0.182 120.201 120.200 0.305 0.000 2.265 273 E HA -0.175 4.224 4.350 0.082 0.000 0.196 273 E C 1.897 178.552 176.600 0.091 0.000 0.996 273 E CA 0.745 57.307 56.400 0.271 0.000 0.832 273 E CB -0.079 29.664 29.700 0.072 0.000 0.756 273 E HN 0.551 nan 8.360 nan 0.000 0.491 274 R N -0.853 119.665 120.500 0.030 0.000 2.468 274 R HA 0.151 4.540 4.340 0.082 0.000 0.280 274 R C 0.705 177.024 176.300 0.032 0.000 0.963 274 R CA 0.421 56.514 56.100 -0.013 0.000 1.083 274 R CB 1.083 31.323 30.300 -0.100 0.000 1.200 274 R HN 0.177 nan 8.270 nan 0.000 0.541 275 G N 0.886 109.740 108.800 0.091 0.000 2.159 275 G HA2 -0.189 3.820 3.960 0.082 0.000 0.227 275 G HA3 -0.189 3.820 3.960 0.082 0.000 0.227 275 G C 0.051 175.071 174.900 0.200 0.000 0.986 275 G CA -0.602 44.585 45.100 0.145 0.000 0.651 275 G HN 0.109 nan 8.290 nan 0.000 0.523 276 I N 1.579 122.230 120.570 0.134 0.000 2.474 276 I HA 0.307 4.526 4.170 0.082 0.000 0.287 276 I C 0.512 176.654 176.117 0.042 0.000 1.048 276 I CA -0.273 61.054 61.300 0.045 0.000 1.383 276 I CB 1.195 39.124 38.000 -0.118 0.000 1.412 276 I HN 0.046 nan 8.210 nan 0.000 0.531 277 D N 5.003 125.383 120.400 -0.034 0.000 2.423 277 D HA 0.197 4.886 4.640 0.082 0.000 0.208 277 D C 0.308 176.604 176.300 -0.007 0.000 1.068 277 D CA 0.728 54.731 54.000 0.005 0.000 0.860 277 D CB 1.008 41.766 40.800 -0.070 0.000 0.992 277 D HN 0.406 nan 8.370 nan 0.000 0.504 278 M N 0.177 119.670 119.600 -0.179 0.000 2.501 278 M HA 0.446 4.975 4.480 0.082 0.000 0.293 278 M C -1.478 174.663 176.300 -0.264 0.000 1.192 278 M CA -0.592 54.650 55.300 -0.096 0.000 0.886 278 M CB 2.917 35.441 32.600 -0.127 0.000 1.710 278 M HN -0.310 nan 8.290 nan 0.000 0.457 279 F N 0.069 120.125 119.950 0.176 0.000 2.626 279 F HA 0.643 5.218 4.527 0.081 0.000 0.311 279 F C -0.899 174.898 175.800 -0.005 0.000 1.088 279 F CA -0.822 57.319 58.000 0.235 0.000 0.949 279 F CB 2.049 41.252 39.000 0.338 0.000 1.322 279 F HN 0.643 nan 8.300 nan 0.000 0.461 280 D N -0.514 120.025 120.400 0.232 0.000 2.736 280 D HA 0.603 5.292 4.640 0.082 0.000 0.223 280 D C -1.691 174.669 176.300 0.100 0.000 1.231 280 D CA -0.437 53.486 54.000 -0.127 0.000 0.818 280 D CB 2.061 42.847 40.800 -0.023 0.000 1.587 280 D HN 0.828 nan 8.370 nan 0.000 0.463 281 C N 2.189 121.540 119.300 0.084 0.000 3.279 281 C HA 0.435 4.944 4.460 0.082 0.000 0.386 281 C C 0.775 175.860 174.990 0.157 0.000 1.081 281 C CA -0.139 59.004 59.018 0.209 0.000 1.192 281 C CB 1.010 28.967 27.740 0.362 0.000 1.552 281 C HN 0.911 nan 8.230 nan 0.000 0.559 282 V N 4.039 124.012 119.914 0.099 0.000 3.306 282 V HA 0.089 4.258 4.120 0.082 0.000 0.264 282 V C 1.793 177.921 176.094 0.057 0.000 1.149 282 V CA 1.402 63.740 62.300 0.063 0.000 1.143 282 V CB -0.906 30.952 31.823 0.058 0.000 0.767 282 V HN 0.892 nan 8.190 nan 0.000 0.476 283 L N 0.608 121.878 121.223 0.079 0.000 1.978 283 L HA -0.138 4.251 4.340 0.082 0.000 0.218 283 L C 0.331 177.247 176.870 0.076 0.000 1.075 283 L CA 2.756 57.658 54.840 0.105 0.000 0.767 283 L CB -1.269 40.891 42.059 0.169 0.000 0.890 283 L HN 0.338 nan 8.230 nan 0.000 0.434 284 P HA -0.191 nan 4.420 nan 0.000 0.214 284 P C 1.601 178.900 177.300 -0.003 0.000 1.169 284 P CA 2.715 65.704 63.100 -0.185 0.000 0.908 284 P CB -0.265 31.076 31.700 -0.599 0.000 0.791 285 T N -2.289 112.255 114.554 -0.017 0.000 2.668 285 T HA -0.149 4.250 4.350 0.082 0.000 0.262 285 T C 1.951 176.656 174.700 0.007 0.000 1.045 285 T CA 1.059 63.159 62.100 -0.000 0.000 1.152 285 T CB -0.917 67.946 68.868 -0.010 0.000 0.864 285 T HN -0.011 nan 8.240 nan 0.000 0.419 286 R N 1.005 121.514 120.500 0.015 0.000 2.080 286 R HA -0.082 4.307 4.340 0.082 0.000 0.236 286 R C 2.749 179.056 176.300 0.011 0.000 1.137 286 R CA 1.807 57.915 56.100 0.014 0.000 0.943 286 R CB -0.610 29.707 30.300 0.027 0.000 0.846 286 R HN 0.404 nan 8.270 nan 0.000 0.431 287 S N -0.436 115.284 115.700 0.033 0.000 2.399 287 S HA -0.095 4.424 4.470 0.082 0.000 0.231 287 S C 1.772 176.351 174.600 -0.035 0.000 1.022 287 S CA 1.124 59.325 58.200 0.002 0.000 0.983 287 S CB -0.299 62.919 63.200 0.031 0.000 0.803 287 S HN 0.681 nan 8.310 nan 0.000 0.480 288 G N 1.888 110.687 108.800 -0.002 0.000 2.421 288 G HA2 -0.201 3.808 3.960 0.082 0.000 0.216 288 G HA3 -0.201 3.808 3.960 0.082 0.000 0.216 288 G C 1.454 176.330 174.900 -0.040 0.000 1.171 288 G CA 0.367 45.459 45.100 -0.014 0.000 0.775 288 G HN 0.421 nan 8.290 nan 0.000 0.543 289 R N 0.005 120.484 120.500 -0.034 0.000 2.120 289 R HA -0.057 4.332 4.340 0.082 0.000 0.234 289 R C 2.202 178.467 176.300 -0.058 0.000 1.123 289 R CA 1.248 57.319 56.100 -0.048 0.000 0.975 289 R CB -0.309 29.968 30.300 -0.038 0.000 0.866 289 R HN 0.361 nan 8.270 nan 0.000 0.446 290 N N -0.562 118.107 118.700 -0.051 0.000 2.463 290 N HA -0.047 4.742 4.740 0.082 0.000 0.181 290 N C 0.739 176.206 175.510 -0.072 0.000 1.078 290 N CA 1.112 54.130 53.050 -0.055 0.000 0.902 290 N CB 0.603 39.066 38.487 -0.040 0.000 0.970 290 N HN 0.328 nan 8.380 nan 0.000 0.451 291 G N -0.590 108.157 108.800 -0.087 0.000 2.192 291 G HA2 -0.230 3.779 3.960 0.082 0.000 0.193 291 G HA3 -0.230 3.779 3.960 0.082 0.000 0.193 291 G C -0.244 174.576 174.900 -0.133 0.000 0.999 291 G CA -0.016 45.023 45.100 -0.103 0.000 0.659 291 G HN 0.512 nan 8.290 nan 0.000 0.503 292 Q N 0.641 120.346 119.800 -0.159 0.000 2.303 292 Q HA 0.702 5.091 4.340 0.082 0.000 0.257 292 Q C -0.085 175.714 176.000 -0.336 0.000 0.941 292 Q CA 0.097 55.743 55.803 -0.262 0.000 0.931 292 Q CB 1.056 29.618 28.738 -0.294 0.000 1.215 292 Q HN 0.812 nan 8.270 nan 0.000 0.437 293 A N 4.398 126.999 122.820 -0.366 0.000 2.331 293 A HA 0.615 4.984 4.320 0.082 0.000 0.320 293 A C -1.299 176.023 177.584 -0.436 0.000 1.138 293 A CA -0.608 51.263 52.037 -0.276 0.000 0.790 293 A CB 0.569 19.440 19.000 -0.215 0.000 1.206 293 A HN 0.743 nan 8.150 nan 0.000 0.470 294 F N 1.560 121.374 119.950 -0.227 0.000 2.399 294 F HA 0.546 5.120 4.527 0.078 0.000 0.342 294 F C 1.334 176.638 175.800 -0.827 0.000 1.106 294 F CA 0.726 58.340 58.000 -0.644 0.000 1.196 294 F CB 1.863 40.231 39.000 -1.052 0.000 1.163 294 F HN 0.662 nan 8.300 nan 0.000 0.547 295 T N -1.611 112.583 114.554 -0.601 0.000 2.864 295 T HA 0.247 4.646 4.350 0.082 0.000 0.299 295 T C 0.040 174.648 174.700 -0.155 0.000 1.166 295 T CA -0.926 60.958 62.100 -0.360 0.000 1.007 295 T CB 0.700 69.489 68.868 -0.130 0.000 1.219 295 T HN 0.582 nan 8.240 nan 0.000 0.506 296 W N 0.341 121.860 121.300 0.365 0.000 2.611 296 W HA 0.134 4.842 4.660 0.081 0.000 0.251 296 W C 1.099 177.711 176.519 0.155 0.000 1.265 296 W CA 0.062 57.652 57.345 0.408 0.000 1.295 296 W CB 0.131 29.786 29.460 0.324 0.000 1.129 296 W HN 0.653 nan 8.180 nan 0.000 0.630 297 D N -0.346 120.144 120.400 0.151 0.000 2.388 297 D HA 0.265 4.954 4.640 0.082 0.000 0.221 297 D C 1.073 177.188 176.300 -0.308 0.000 1.133 297 D CA 0.856 54.832 54.000 -0.040 0.000 0.831 297 D CB 0.163 40.966 40.800 0.004 0.000 0.962 297 D HN 0.099 nan 8.370 nan 0.000 0.502 298 G N 2.374 110.823 108.800 -0.585 0.000 2.612 298 G HA2 -0.149 3.860 3.960 0.082 0.000 0.686 298 G HA3 -0.149 3.860 3.960 0.082 0.000 0.686 298 G C -3.009 171.573 174.900 -0.530 0.000 1.274 298 G CA -1.126 43.343 45.100 -1.052 0.000 0.849 298 G HN -0.113 nan 8.290 nan 0.000 0.595 299 P HA 0.566 nan 4.420 nan 0.000 0.274 299 P C 0.124 177.250 177.300 -0.289 0.000 1.231 299 P CA -0.181 62.673 63.100 -0.410 0.000 0.790 299 P CB 0.988 32.390 31.700 -0.495 0.000 0.951 300 I N -1.711 118.689 120.570 -0.283 0.000 2.785 300 I HA 0.548 4.767 4.170 0.082 0.000 0.302 300 I C -0.432 175.582 176.117 -0.171 0.000 1.069 300 I CA -1.162 60.042 61.300 -0.159 0.000 1.045 300 I CB 2.246 40.129 38.000 -0.196 0.000 1.236 300 I HN 0.069 nan 8.210 nan 0.000 0.429 301 N N 3.732 122.427 118.700 -0.009 0.000 2.589 301 N HA 0.207 4.996 4.740 0.082 0.000 0.232 301 N C 0.453 176.007 175.510 0.073 0.000 1.015 301 N CA -0.353 52.693 53.050 -0.006 0.000 0.931 301 N CB 1.134 39.645 38.487 0.039 0.000 1.150 301 N HN 0.855 nan 8.380 nan 0.000 0.512 302 I N 3.915 124.411 120.570 -0.124 0.000 2.502 302 I HA -0.193 4.026 4.170 0.082 0.000 0.258 302 I C 1.901 178.166 176.117 0.247 0.000 1.172 302 I CA 1.302 62.520 61.300 -0.137 0.000 1.430 302 I CB 0.121 37.999 38.000 -0.203 0.000 1.086 302 I HN 0.472 nan 8.210 nan 0.000 0.440 303 R N 0.183 120.774 120.500 0.151 0.000 2.235 303 R HA -0.051 4.338 4.340 0.082 0.000 0.213 303 R C 0.987 177.463 176.300 0.294 0.000 1.059 303 R CA 0.051 56.215 56.100 0.108 0.000 0.997 303 R CB -0.618 29.671 30.300 -0.018 0.000 0.884 303 R HN 0.401 nan 8.270 nan 0.000 0.462 304 N N 1.187 120.095 118.700 0.346 0.000 2.412 304 N HA -0.078 4.711 4.740 0.082 0.000 0.254 304 N C 0.806 176.428 175.510 0.188 0.000 1.232 304 N CA 0.383 53.563 53.050 0.215 0.000 0.880 304 N CB 1.127 39.686 38.487 0.120 0.000 1.076 304 N HN 0.102 nan 8.380 nan 0.000 0.458 305 A N 4.974 127.847 122.820 0.087 0.000 2.032 305 A HA -0.232 4.137 4.320 0.082 0.000 0.221 305 A C 1.982 179.449 177.584 -0.194 0.000 1.165 305 A CA 1.740 53.782 52.037 0.007 0.000 0.645 305 A CB -0.403 18.597 19.000 0.000 0.000 0.807 305 A HN 0.921 nan 8.150 nan 0.000 0.453 306 R N -2.001 118.300 120.500 -0.331 0.000 2.241 306 R HA -0.035 4.354 4.340 0.082 0.000 0.224 306 R C 0.692 176.642 176.300 -0.583 0.000 1.101 306 R CA 1.534 57.340 56.100 -0.489 0.000 0.995 306 R CB -0.522 29.397 30.300 -0.635 0.000 0.870 306 R HN 0.425 nan 8.270 nan 0.000 0.463 307 F N 1.463 121.284 119.950 -0.216 0.000 2.727 307 F HA 0.194 4.773 4.527 0.085 0.000 0.302 307 F C 2.168 177.690 175.800 -0.462 0.000 1.097 307 F CA 0.052 57.901 58.000 -0.252 0.000 1.330 307 F CB 0.340 39.257 39.000 -0.138 0.000 1.084 307 F HN 0.097 nan 8.300 nan 0.000 0.578 308 S N 0.242 115.604 115.700 -0.562 0.000 2.402 308 S HA -0.207 4.312 4.470 0.082 0.000 0.233 308 S C 1.078 175.602 174.600 -0.126 0.000 1.030 308 S CA 1.599 59.498 58.200 -0.503 0.000 1.003 308 S CB -0.380 62.669 63.200 -0.252 0.000 0.813 308 S HN 0.576 nan 8.310 nan 0.000 0.477 309 E N 0.454 120.607 120.200 -0.077 0.000 2.968 309 E HA 0.206 4.605 4.350 0.082 0.000 0.202 309 E C -1.182 175.428 176.600 0.017 0.000 0.979 309 E CA -0.294 56.101 56.400 -0.009 0.000 1.192 309 E CB 0.384 30.075 29.700 -0.015 0.000 1.059 309 E HN 0.314 nan 8.360 nan 0.000 0.470 310 D N 1.443 121.869 120.400 0.044 0.000 2.336 310 D HA 0.099 4.788 4.640 0.082 0.000 0.249 310 D C 0.821 177.176 176.300 0.091 0.000 1.213 310 D CA -0.084 53.968 54.000 0.086 0.000 0.870 310 D CB 0.962 41.878 40.800 0.194 0.000 1.076 310 D HN 0.192 nan 8.370 nan 0.000 0.483 311 L N 2.982 124.246 121.223 0.069 0.000 2.552 311 L HA 0.030 4.419 4.340 0.082 0.000 0.227 311 L C 1.303 178.213 176.870 0.066 0.000 1.146 311 L CA 0.419 55.299 54.840 0.066 0.000 0.858 311 L CB -0.072 42.014 42.059 0.044 0.000 0.969 311 L HN 0.137 nan 8.230 nan 0.000 0.451 312 K N 1.095 121.536 120.400 0.069 0.000 2.219 312 K HA 0.187 4.556 4.320 0.082 0.000 0.258 312 K C -2.163 174.471 176.600 0.056 0.000 1.008 312 K CA -1.670 54.654 56.287 0.062 0.000 0.928 312 K CB 0.145 32.685 32.500 0.066 0.000 0.983 312 K HN -0.159 nan 8.250 nan 0.000 0.484 313 P HA -0.007 nan 4.420 nan 0.000 0.276 313 P C 0.646 177.924 177.300 -0.035 0.000 1.261 313 P CA -0.454 62.667 63.100 0.035 0.000 0.800 313 P CB 0.557 32.294 31.700 0.062 0.000 1.066 314 L N -0.104 121.037 121.223 -0.137 0.000 2.034 314 L HA -0.133 4.256 4.340 0.082 0.000 0.217 314 L C 1.188 177.937 176.870 -0.201 0.000 1.077 314 L CA 1.995 56.649 54.840 -0.310 0.000 0.769 314 L CB -1.201 40.429 42.059 -0.714 0.000 0.890 314 L HN 0.560 nan 8.230 nan 0.000 0.435 315 D N -2.368 117.989 120.400 -0.073 0.000 2.780 315 D HA 0.096 4.785 4.640 0.082 0.000 0.242 315 D C 0.845 177.243 176.300 0.164 0.000 1.135 315 D CA 0.518 54.576 54.000 0.097 0.000 0.859 315 D CB 1.960 42.901 40.800 0.234 0.000 1.530 315 D HN 0.076 nan 8.370 nan 0.000 0.493 316 S N 2.541 118.346 115.700 0.176 0.000 2.469 316 S HA -0.124 4.395 4.470 0.082 0.000 0.238 316 S C 1.075 175.791 174.600 0.192 0.000 0.998 316 S CA 0.973 59.270 58.200 0.161 0.000 0.957 316 S CB 0.032 63.316 63.200 0.138 0.000 0.764 316 S HN 0.608 nan 8.310 nan 0.000 0.514 317 E N -0.405 119.967 120.200 0.285 0.000 2.364 317 E HA 0.200 4.599 4.350 0.082 0.000 0.203 317 E C 0.543 177.318 176.600 0.292 0.000 0.888 317 E CA -0.214 56.347 56.400 0.268 0.000 0.989 317 E CB 0.397 30.260 29.700 0.272 0.000 0.985 317 E HN 0.483 nan 8.360 nan 0.000 0.499 318 C N 3.416 122.948 119.300 0.385 0.000 2.378 318 C HA -0.100 4.409 4.460 0.082 0.000 0.395 318 C C 1.599 176.769 174.990 0.299 0.000 1.476 318 C CA 0.414 59.640 59.018 0.347 0.000 1.541 318 C CB -0.705 27.310 27.740 0.458 0.000 2.524 318 C HN 0.538 nan 8.230 nan 0.000 0.595 319 H N 3.767 122.972 119.070 0.226 0.000 2.517 319 H HA 0.228 4.835 4.556 0.084 0.000 0.282 319 H C 1.009 176.431 175.328 0.158 0.000 1.023 319 H CA -0.107 56.037 56.048 0.161 0.000 1.169 319 H CB -0.688 29.148 29.762 0.122 0.000 1.454 319 H HN 0.834 nan 8.280 nan 0.000 0.556 320 C N 0.333 119.925 119.300 0.486 0.000 2.705 320 C HA 0.568 5.077 4.460 0.082 0.000 0.382 320 C C 2.261 177.408 174.990 0.261 0.000 1.322 320 C CA 0.105 59.340 59.018 0.362 0.000 2.290 320 C CB 0.581 28.539 27.740 0.364 0.000 2.650 320 C HN 0.583 nan 8.230 nan 0.000 0.695 321 A N 1.954 124.908 122.820 0.223 0.000 1.978 321 A HA -0.024 4.345 4.320 0.082 0.000 0.220 321 A C 2.084 179.837 177.584 0.283 0.000 1.170 321 A CA 2.184 54.342 52.037 0.201 0.000 0.636 321 A CB -0.901 18.224 19.000 0.209 0.000 0.810 321 A HN 1.056 nan 8.150 nan 0.000 0.448 322 V N -1.139 119.011 119.914 0.393 0.000 2.358 322 V HA -0.288 3.881 4.120 0.082 0.000 0.246 322 V C 2.479 178.799 176.094 0.375 0.000 1.047 322 V CA 1.983 64.606 62.300 0.538 0.000 1.035 322 V CB -1.057 31.006 31.823 0.399 0.000 0.658 322 V HN 0.689 nan 8.190 nan 0.000 0.452 323 C N -0.498 118.961 119.300 0.264 0.000 2.456 323 C HA -0.039 4.470 4.460 0.082 0.000 0.279 323 C C 2.691 177.751 174.990 0.116 0.000 1.427 323 C CA 0.225 59.349 59.018 0.177 0.000 1.778 323 C CB -0.925 26.935 27.740 0.200 0.000 1.842 323 C HN 0.552 nan 8.230 nan 0.000 0.531 324 Q N 0.739 120.593 119.800 0.090 0.000 2.269 324 Q HA 0.005 4.394 4.340 0.082 0.000 0.201 324 Q C 1.821 177.748 176.000 -0.122 0.000 0.946 324 Q CA 1.071 56.877 55.803 0.006 0.000 0.877 324 Q CB 0.018 28.760 28.738 0.007 0.000 0.963 324 Q HN 0.699 nan 8.270 nan 0.000 0.472 325 K N -1.756 118.498 120.400 -0.243 0.000 2.387 325 K HA 0.104 4.473 4.320 0.082 0.000 0.197 325 K C 0.428 176.600 176.600 -0.713 0.000 1.127 325 K CA 0.130 56.022 56.287 -0.659 0.000 0.950 325 K CB 0.979 32.670 32.500 -1.349 0.000 1.017 325 K HN -0.001 nan 8.250 nan 0.000 0.519 326 W N 2.008 123.341 121.300 0.054 0.000 2.781 326 W HA 0.322 5.003 4.660 0.036 0.000 0.345 326 W C 0.262 176.830 176.519 0.081 0.000 1.085 326 W CA -1.004 56.386 57.345 0.076 0.000 1.198 326 W CB 1.483 31.054 29.460 0.185 0.000 1.423 326 W HN -0.111 nan 8.180 nan 0.000 0.532 327 S N 0.813 116.708 115.700 0.325 0.000 2.672 327 S HA 0.396 4.915 4.470 0.082 0.000 0.276 327 S C 0.977 175.701 174.600 0.208 0.000 1.207 327 S CA -0.545 57.781 58.200 0.210 0.000 1.002 327 S CB 2.006 65.307 63.200 0.168 0.000 0.998 327 S HN 0.492 nan 8.310 nan 0.000 0.542 328 R N 0.748 121.315 120.500 0.111 0.000 2.105 328 R HA -0.088 4.301 4.340 0.082 0.000 0.239 328 R C 2.549 178.932 176.300 0.139 0.000 1.135 328 R CA 1.426 57.553 56.100 0.045 0.000 0.967 328 R CB -1.018 29.273 30.300 -0.015 0.000 0.861 328 R HN 0.829 nan 8.270 nan 0.000 0.442 329 A N 0.531 123.454 122.820 0.171 0.000 1.883 329 A HA -0.241 4.128 4.320 0.082 0.000 0.217 329 A C 1.988 179.749 177.584 0.294 0.000 1.186 329 A CA 1.376 53.527 52.037 0.191 0.000 0.624 329 A CB -0.738 18.349 19.000 0.146 0.000 0.822 329 A HN 0.438 nan 8.150 nan 0.000 0.444 330 Y N 0.474 120.877 120.300 0.172 0.000 2.163 330 Y HA -0.136 4.458 4.550 0.074 0.000 0.288 330 Y C 2.001 178.001 175.900 0.166 0.000 1.136 330 Y CA 1.568 59.783 58.100 0.192 0.000 1.147 330 Y CB -0.331 38.257 38.460 0.213 0.000 0.987 330 Y HN 0.268 nan 8.280 nan 0.000 0.509 331 I N -0.562 120.036 120.570 0.046 0.000 2.394 331 I HA -0.304 3.915 4.170 0.082 0.000 0.251 331 I C 2.384 178.454 176.117 -0.079 0.000 1.136 331 I CA 1.698 62.927 61.300 -0.119 0.000 1.425 331 I CB -0.575 37.394 38.000 -0.051 0.000 1.079 331 I HN 0.310 nan 8.210 nan 0.000 0.425 332 H N 0.449 119.491 119.070 -0.047 0.000 2.321 332 H HA -0.295 4.310 4.556 0.081 0.000 0.300 332 H C 2.397 177.712 175.328 -0.021 0.000 1.087 332 H CA 2.433 58.477 56.048 -0.006 0.000 1.319 332 H CB -0.189 29.631 29.762 0.096 0.000 1.379 332 H HN 0.401 nan 8.280 nan 0.000 0.501 333 H N -0.435 118.628 119.070 -0.012 0.000 2.321 333 H HA -0.105 4.499 4.556 0.080 0.000 0.300 333 H C 2.002 177.203 175.328 -0.212 0.000 1.087 333 H CA 1.849 57.838 56.048 -0.098 0.000 1.319 333 H CB -0.474 29.283 29.762 -0.008 0.000 1.379 333 H HN 0.345 nan 8.280 nan 0.000 0.501 334 L N 0.301 121.193 121.223 -0.552 0.000 2.012 334 L HA -0.176 4.213 4.340 0.082 0.000 0.210 334 L C 2.395 179.017 176.870 -0.414 0.000 1.073 334 L CA 1.321 55.810 54.840 -0.585 0.000 0.748 334 L CB -0.856 40.879 42.059 -0.540 0.000 0.891 334 L HN 0.442 nan 8.230 nan 0.000 0.431 335 I N -0.827 119.551 120.570 -0.320 0.000 2.252 335 I HA -0.241 3.978 4.170 0.082 0.000 0.245 335 I C 2.565 178.534 176.117 -0.247 0.000 1.102 335 I CA 1.179 62.332 61.300 -0.245 0.000 1.385 335 I CB -0.970 36.914 38.000 -0.195 0.000 1.064 335 I HN 0.320 nan 8.210 nan 0.000 0.414 336 R N 0.642 120.959 120.500 -0.306 0.000 2.148 336 R HA -0.020 4.369 4.340 0.082 0.000 0.227 336 R C 2.057 178.223 176.300 -0.224 0.000 1.103 336 R CA 1.223 57.166 56.100 -0.262 0.000 0.983 336 R CB -0.209 29.900 30.300 -0.318 0.000 0.874 336 R HN 0.312 nan 8.270 nan 0.000 0.451 337 A N 0.040 122.677 122.820 -0.306 0.000 2.251 337 A HA 0.218 4.587 4.320 0.082 0.000 0.209 337 A C 1.353 178.819 177.584 -0.198 0.000 1.187 337 A CA 0.627 52.507 52.037 -0.262 0.000 0.823 337 A CB -0.055 18.696 19.000 -0.416 0.000 0.846 337 A HN 0.403 nan 8.150 nan 0.000 0.486 338 G N -0.249 108.434 108.800 -0.194 0.000 2.176 338 G HA2 -0.217 3.792 3.960 0.082 0.000 0.252 338 G HA3 -0.217 3.792 3.960 0.082 0.000 0.252 338 G C -0.209 174.605 174.900 -0.144 0.000 1.024 338 G CA 0.296 45.308 45.100 -0.146 0.000 0.755 338 G HN 0.484 nan 8.290 nan 0.000 0.507 339 E N -0.546 119.540 120.200 -0.191 0.000 2.338 339 E HA 0.331 4.730 4.350 0.082 0.000 0.272 339 E C 1.840 178.351 176.600 -0.148 0.000 1.029 339 E CA -0.583 55.716 56.400 -0.169 0.000 0.872 339 E CB 0.710 30.280 29.700 -0.216 0.000 1.015 339 E HN 0.305 nan 8.360 nan 0.000 0.417 340 I N 2.221 122.725 120.570 -0.110 0.000 2.264 340 I HA -0.308 3.911 4.170 0.082 0.000 0.248 340 I C 2.186 178.235 176.117 -0.113 0.000 1.111 340 I CA 0.758 62.001 61.300 -0.095 0.000 1.382 340 I CB -0.173 37.786 38.000 -0.068 0.000 1.060 340 I HN 0.406 nan 8.210 nan 0.000 0.418 341 L N 1.096 122.240 121.223 -0.133 0.000 2.191 341 L HA -0.074 4.315 4.340 0.082 0.000 0.212 341 L C 2.242 178.983 176.870 -0.215 0.000 1.103 341 L CA 1.846 56.585 54.840 -0.168 0.000 0.769 341 L CB -1.002 40.954 42.059 -0.172 0.000 0.908 341 L HN 0.170 nan 8.230 nan 0.000 0.438 342 G N -1.031 107.634 108.800 -0.224 0.000 2.421 342 G HA2 -0.252 3.757 3.960 0.082 0.000 0.216 342 G HA3 -0.252 3.757 3.960 0.082 0.000 0.216 342 G C 1.610 176.415 174.900 -0.158 0.000 1.171 342 G CA 0.733 45.696 45.100 -0.229 0.000 0.775 342 G HN 0.587 nan 8.290 nan 0.000 0.543 343 A N 0.621 123.365 122.820 -0.128 0.000 1.877 343 A HA 0.011 4.380 4.320 0.082 0.000 0.216 343 A C 2.487 180.028 177.584 -0.071 0.000 1.186 343 A CA 1.914 53.898 52.037 -0.088 0.000 0.620 343 A CB -0.391 18.563 19.000 -0.076 0.000 0.822 343 A HN 0.386 nan 8.150 nan 0.000 0.443 344 M N -0.554 118.996 119.600 -0.083 0.000 2.080 344 M HA -0.145 4.384 4.480 0.082 0.000 0.260 344 M C 2.130 178.398 176.300 -0.054 0.000 1.068 344 M CA 1.586 56.847 55.300 -0.065 0.000 1.109 344 M CB -0.547 32.005 32.600 -0.081 0.000 1.342 344 M HN 0.367 nan 8.290 nan 0.000 0.405 345 L N -0.839 120.321 121.223 -0.105 0.000 2.056 345 L HA -0.180 4.209 4.340 0.082 0.000 0.207 345 L C 2.713 179.597 176.870 0.023 0.000 1.078 345 L CA 0.772 55.569 54.840 -0.072 0.000 0.749 345 L CB -0.607 41.338 42.059 -0.190 0.000 0.901 345 L HN 0.380 nan 8.230 nan 0.000 0.433 346 M N -0.535 119.058 119.600 -0.012 0.000 2.117 346 M HA -0.161 4.368 4.480 0.082 0.000 0.262 346 M C 2.355 178.705 176.300 0.082 0.000 1.065 346 M CA 1.880 57.198 55.300 0.031 0.000 1.114 346 M CB -1.311 31.270 32.600 -0.032 0.000 1.361 346 M HN 0.245 nan 8.290 nan 0.000 0.408 347 T N -0.096 114.482 114.554 0.040 0.000 2.777 347 T HA -0.174 4.225 4.350 0.082 0.000 0.266 347 T C 1.754 176.497 174.700 0.071 0.000 1.040 347 T CA 1.617 63.742 62.100 0.043 0.000 1.141 347 T CB -0.196 68.679 68.868 0.012 0.000 0.868 347 T HN 0.474 nan 8.240 nan 0.000 0.444 348 E N 0.160 120.413 120.200 0.087 0.000 2.051 348 E HA -0.259 4.140 4.350 0.082 0.000 0.192 348 E C 2.099 178.794 176.600 0.159 0.000 0.991 348 E CA 1.414 57.886 56.400 0.119 0.000 0.799 348 E CB -0.132 29.648 29.700 0.133 0.000 0.748 348 E HN 0.668 nan 8.360 nan 0.000 0.449 349 H N 0.508 119.652 119.070 0.123 0.000 2.321 349 H HA -0.070 4.532 4.556 0.077 0.000 0.300 349 H C 1.856 177.301 175.328 0.195 0.000 1.087 349 H CA 2.291 58.433 56.048 0.157 0.000 1.319 349 H CB -0.140 29.694 29.762 0.119 0.000 1.379 349 H HN 0.134 nan 8.280 nan 0.000 0.501 350 N N 0.294 118.983 118.700 -0.019 0.000 2.120 350 N HA -0.117 4.672 4.740 0.082 0.000 0.188 350 N C 2.108 177.649 175.510 0.051 0.000 1.024 350 N CA 1.493 54.570 53.050 0.045 0.000 0.852 350 N CB -0.211 38.395 38.487 0.199 0.000 1.003 350 N HN 0.468 nan 8.380 nan 0.000 0.424 351 I N 0.667 121.254 120.570 0.029 0.000 2.315 351 I HA -0.185 4.034 4.170 0.082 0.000 0.248 351 I C 2.178 178.350 176.117 0.091 0.000 1.117 351 I CA 0.724 62.050 61.300 0.043 0.000 1.404 351 I CB -0.225 37.818 38.000 0.070 0.000 1.071 351 I HN 0.062 nan 8.210 nan 0.000 0.419 352 A N 0.770 123.641 122.820 0.085 0.000 1.902 352 A HA -0.259 4.110 4.320 0.082 0.000 0.217 352 A C 2.225 179.838 177.584 0.049 0.000 1.181 352 A CA 1.338 53.442 52.037 0.113 0.000 0.623 352 A CB -0.972 18.129 19.000 0.168 0.000 0.818 352 A HN 0.438 nan 8.150 nan 0.000 0.443 353 F N -0.720 119.117 119.950 -0.188 0.000 2.095 353 F HA -0.234 4.340 4.527 0.077 0.000 0.298 353 F C 2.121 177.784 175.800 -0.229 0.000 1.104 353 F CA 1.943 59.780 58.000 -0.272 0.000 1.232 353 F CB -0.433 38.311 39.000 -0.428 0.000 0.987 353 F HN 0.300 nan 8.300 nan 0.000 0.475 354 Y N 0.726 120.851 120.300 -0.293 0.000 2.181 354 Y HA -0.253 4.346 4.550 0.081 0.000 0.288 354 Y C 2.631 178.324 175.900 -0.345 0.000 1.146 354 Y CA 1.824 59.631 58.100 -0.488 0.000 1.164 354 Y CB -0.831 37.180 38.460 -0.749 0.000 0.982 354 Y HN 0.130 nan 8.280 nan 0.000 0.515 355 Q N -0.016 119.781 119.800 -0.005 0.000 2.119 355 Q HA -0.207 4.182 4.340 0.082 0.000 0.201 355 Q C 2.130 178.110 176.000 -0.033 0.000 0.972 355 Q CA 1.396 57.225 55.803 0.044 0.000 0.847 355 Q CB -0.427 28.387 28.738 0.125 0.000 0.903 355 Q HN 0.623 nan 8.270 nan 0.000 0.433 356 Q N -0.004 119.736 119.800 -0.100 0.000 2.167 356 Q HA -0.113 4.276 4.340 0.082 0.000 0.202 356 Q C 2.062 177.994 176.000 -0.112 0.000 0.970 356 Q CA 0.703 56.444 55.803 -0.103 0.000 0.855 356 Q CB -0.070 28.593 28.738 -0.125 0.000 0.911 356 Q HN 0.198 nan 8.270 nan 0.000 0.438 357 L N -0.016 121.053 121.223 -0.257 0.000 2.046 357 L HA -0.176 4.213 4.340 0.082 0.000 0.208 357 L C 1.926 178.666 176.870 -0.216 0.000 1.077 357 L CA 1.675 56.386 54.840 -0.215 0.000 0.747 357 L CB -0.284 41.435 42.059 -0.567 0.000 0.896 357 L HN 0.206 nan 8.230 nan 0.000 0.432 358 M N -0.932 118.553 119.600 -0.193 0.000 2.159 358 M HA -0.161 4.368 4.480 0.082 0.000 0.263 358 M C 2.316 178.538 176.300 -0.130 0.000 1.063 358 M CA 1.525 56.750 55.300 -0.125 0.000 1.110 358 M CB -1.464 31.130 32.600 -0.009 0.000 1.374 358 M HN 0.403 nan 8.290 nan 0.000 0.411 359 Q N 1.053 120.786 119.800 -0.112 0.000 2.084 359 Q HA -0.104 4.285 4.340 0.082 0.000 0.202 359 Q C 1.873 177.748 176.000 -0.209 0.000 0.978 359 Q CA 1.822 57.558 55.803 -0.111 0.000 0.844 359 Q CB -0.121 28.585 28.738 -0.054 0.000 0.898 359 Q HN 0.466 nan 8.270 nan 0.000 0.426 360 K N -0.355 119.865 120.400 -0.300 0.000 2.147 360 K HA -0.070 4.299 4.320 0.082 0.000 0.205 360 K C 2.054 178.206 176.600 -0.748 0.000 1.049 360 K CA 1.318 57.278 56.287 -0.545 0.000 0.936 360 K CB -0.123 31.974 32.500 -0.672 0.000 0.722 360 K HN 0.283 nan 8.250 nan 0.000 0.446 361 I N 0.665 120.900 120.570 -0.558 0.000 2.233 361 I HA -0.249 3.970 4.170 0.082 0.000 0.243 361 I C 2.388 178.281 176.117 -0.374 0.000 1.093 361 I CA 1.130 62.169 61.300 -0.435 0.000 1.380 361 I CB -0.167 37.676 38.000 -0.262 0.000 1.067 361 I HN 0.124 nan 8.210 nan 0.000 0.413 362 R N 0.633 120.973 120.500 -0.266 0.000 2.073 362 R HA -0.174 4.215 4.340 0.082 0.000 0.234 362 R C 1.929 178.122 176.300 -0.177 0.000 1.134 362 R CA 1.633 57.616 56.100 -0.194 0.000 0.952 362 R CB -0.412 29.817 30.300 -0.117 0.000 0.850 362 R HN 0.385 nan 8.270 nan 0.000 0.433 363 D N 0.272 120.561 120.400 -0.186 0.000 2.097 363 D HA -0.127 4.562 4.640 0.082 0.000 0.195 363 D C 2.083 178.305 176.300 -0.130 0.000 0.989 363 D CA 1.927 55.839 54.000 -0.147 0.000 0.827 363 D CB -0.266 40.443 40.800 -0.153 0.000 0.966 363 D HN 0.212 nan 8.370 nan 0.000 0.456 364 S N 0.465 116.061 115.700 -0.173 0.000 2.382 364 S HA -0.125 4.394 4.470 0.082 0.000 0.228 364 S C 2.294 176.908 174.600 0.023 0.000 1.027 364 S CA 0.626 58.796 58.200 -0.050 0.000 0.991 364 S CB -0.625 62.575 63.200 0.000 0.000 0.823 364 S HN 0.251 nan 8.310 nan 0.000 0.469 365 I N 1.578 122.104 120.570 -0.074 0.000 2.202 365 I HA -0.121 4.098 4.170 0.082 0.000 0.242 365 I C 2.999 179.088 176.117 -0.046 0.000 1.091 365 I CA 1.338 62.591 61.300 -0.078 0.000 1.368 365 I CB -0.563 37.287 38.000 -0.250 0.000 1.058 365 I HN 0.406 nan 8.210 nan 0.000 0.410 366 S N 0.410 116.068 115.700 -0.070 0.000 2.400 366 S HA -0.193 4.326 4.470 0.082 0.000 0.232 366 S C 1.644 176.227 174.600 -0.029 0.000 1.025 366 S CA 1.475 59.644 58.200 -0.052 0.000 0.993 366 S CB -0.257 62.907 63.200 -0.060 0.000 0.808 366 S HN 0.442 nan 8.310 nan 0.000 0.478 367 E N -0.384 119.803 120.200 -0.020 0.000 2.465 367 E HA 0.243 4.642 4.350 0.082 0.000 0.191 367 E C 0.993 177.604 176.600 0.018 0.000 1.053 367 E CA 0.226 56.623 56.400 -0.005 0.000 0.869 367 E CB 0.062 29.756 29.700 -0.010 0.000 0.977 367 E HN 0.576 nan 8.360 nan 0.000 0.483 368 G N 2.994 111.813 108.800 0.032 0.000 2.225 368 G HA2 -0.349 3.660 3.960 0.082 0.000 0.267 368 G HA3 -0.349 3.660 3.960 0.082 0.000 0.267 368 G C 0.584 175.530 174.900 0.076 0.000 1.024 368 G CA 0.802 45.934 45.100 0.054 0.000 0.784 368 G HN 0.437 nan 8.290 nan 0.000 0.507 369 R N -1.500 119.061 120.500 0.102 0.000 2.642 369 R HA 0.448 4.837 4.340 0.082 0.000 0.435 369 R C 1.300 177.717 176.300 0.195 0.000 1.046 369 R CA -0.190 55.978 56.100 0.113 0.000 1.103 369 R CB -0.170 30.178 30.300 0.080 0.000 1.425 369 R HN 0.223 nan 8.270 nan 0.000 0.586 370 F N 1.796 121.781 119.950 0.058 0.000 2.146 370 F HA -0.076 4.499 4.527 0.081 0.000 0.298 370 F C 2.258 178.144 175.800 0.143 0.000 1.096 370 F CA 1.602 59.665 58.000 0.104 0.000 1.275 370 F CB -0.197 38.837 39.000 0.057 0.000 1.008 370 F HN 0.179 nan 8.300 nan 0.000 0.480 371 S N -0.246 115.402 115.700 -0.088 0.000 2.359 371 S HA -0.320 4.199 4.470 0.082 0.000 0.224 371 S C 2.136 176.649 174.600 -0.145 0.000 1.035 371 S CA 1.782 59.859 58.200 -0.204 0.000 1.018 371 S CB -0.582 62.579 63.200 -0.066 0.000 0.876 371 S HN 0.586 nan 8.310 nan 0.000 0.448 372 Q N 0.020 119.803 119.800 -0.029 0.000 2.124 372 Q HA -0.064 4.325 4.340 0.082 0.000 0.202 372 Q C 1.753 177.755 176.000 0.004 0.000 0.977 372 Q CA 1.936 57.736 55.803 -0.005 0.000 0.850 372 Q CB -0.781 27.977 28.738 0.035 0.000 0.901 372 Q HN 0.670 nan 8.270 nan 0.000 0.429 373 F N 0.300 120.210 119.950 -0.067 0.000 2.102 373 F HA -0.124 4.452 4.527 0.081 0.000 0.298 373 F C 1.917 177.695 175.800 -0.036 0.000 1.105 373 F CA 1.714 59.695 58.000 -0.031 0.000 1.239 373 F CB -0.857 38.164 39.000 0.034 0.000 0.991 373 F HN 0.125 nan 8.300 nan 0.000 0.474 374 A N 0.033 122.643 122.820 -0.350 0.000 1.908 374 A HA -0.297 4.072 4.320 0.082 0.000 0.218 374 A C 2.290 179.763 177.584 -0.184 0.000 1.181 374 A CA 1.972 53.786 52.037 -0.372 0.000 0.627 374 A CB -1.141 17.571 19.000 -0.480 0.000 0.818 374 A HN 0.663 nan 8.150 nan 0.000 0.445 375 Q N -0.553 119.152 119.800 -0.157 0.000 2.016 375 Q HA -0.217 4.172 4.340 0.082 0.000 0.200 375 Q C 1.367 177.319 176.000 -0.080 0.000 0.978 375 Q CA 1.780 57.535 55.803 -0.080 0.000 0.833 375 Q CB -0.186 28.515 28.738 -0.062 0.000 0.895 375 Q HN 0.608 nan 8.270 nan 0.000 0.427 376 D N 0.067 120.398 120.400 -0.114 0.000 2.117 376 D HA -0.164 4.525 4.640 0.082 0.000 0.197 376 D C 1.626 177.841 176.300 -0.141 0.000 0.987 376 D CA 0.919 54.856 54.000 -0.104 0.000 0.829 376 D CB -0.426 40.325 40.800 -0.083 0.000 0.961 376 D HN 0.284 nan 8.370 nan 0.000 0.460 377 F N 2.323 122.018 119.950 -0.424 0.000 2.069 377 F HA -0.185 4.390 4.527 0.081 0.000 0.298 377 F C 2.288 178.016 175.800 -0.120 0.000 1.113 377 F CA 1.586 59.355 58.000 -0.385 0.000 1.214 377 F CB -0.103 38.455 39.000 -0.736 0.000 0.978 377 F HN -0.207 nan 8.300 nan 0.000 0.474 378 R N 0.423 120.754 120.500 -0.281 0.000 2.081 378 R HA -0.094 4.295 4.340 0.082 0.000 0.235 378 R C 2.496 178.785 176.300 -0.018 0.000 1.131 378 R CA 1.153 57.171 56.100 -0.138 0.000 0.960 378 R CB -1.069 29.360 30.300 0.216 0.000 0.856 378 R HN 0.438 nan 8.270 nan 0.000 0.436 379 A N 1.415 124.219 122.820 -0.026 0.000 1.892 379 A HA -0.207 4.162 4.320 0.082 0.000 0.218 379 A C 2.204 179.776 177.584 -0.020 0.000 1.188 379 A CA 1.356 53.396 52.037 0.005 0.000 0.631 379 A CB -0.440 18.553 19.000 -0.011 0.000 0.822 379 A HN 0.158 nan 8.150 nan 0.000 0.447 380 R N -2.540 117.915 120.500 -0.076 0.000 2.075 380 R HA -0.067 4.322 4.340 0.082 0.000 0.226 380 R C 2.083 178.313 176.300 -0.117 0.000 1.114 380 R CA 1.390 57.457 56.100 -0.056 0.000 0.972 380 R CB -0.491 29.806 30.300 -0.005 0.000 0.869 380 R HN 0.642 nan 8.270 nan 0.000 0.437 381 Y N 0.067 120.084 120.300 -0.472 0.000 2.256 381 Y HA -0.163 4.435 4.550 0.080 0.000 0.288 381 Y C 0.187 175.687 175.900 -0.667 0.000 1.155 381 Y CA 1.292 58.969 58.100 -0.705 0.000 1.203 381 Y CB 0.063 37.673 38.460 -1.416 0.000 0.980 381 Y HN -0.136 nan 8.280 nan 0.000 0.530 382 F N 0.000 119.903 119.950 -0.079 0.000 2.286 382 F HA 0.000 4.577 4.527 0.083 0.000 0.279 382 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 382 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574