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 1pxg_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFE CVXXXXXXXX GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.311 176.300 0.019 0.000 0.893 11 R CA 0.000 56.103 56.100 0.004 0.000 0.921 11 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 12 P HA 0.287 nan 4.420 nan 0.000 0.276 12 P C 0.423 177.775 177.300 0.085 0.000 1.252 12 P CA -0.482 62.650 63.100 0.053 0.000 0.802 12 P CB 1.193 32.926 31.700 0.056 0.000 1.035 13 R N 0.220 120.792 120.500 0.120 0.000 2.083 13 R HA -0.088 4.247 4.340 -0.009 0.000 0.237 13 R C -0.297 176.178 176.300 0.291 0.000 1.137 13 R CA 1.264 57.469 56.100 0.175 0.000 0.951 13 R CB -0.140 30.264 30.300 0.173 0.000 0.851 13 R HN 0.534 nan 8.270 nan 0.000 0.434 14 F N -0.575 119.430 119.950 0.092 0.000 2.639 14 F HA 0.295 4.816 4.527 -0.010 0.000 0.326 14 F C -1.621 174.246 175.800 0.111 0.000 1.150 14 F CA -0.576 57.491 58.000 0.111 0.000 1.057 14 F CB 2.040 41.121 39.000 0.135 0.000 1.300 14 F HN -0.136 nan 8.300 nan 0.000 0.486 15 S N 6.693 122.203 115.700 -0.317 0.000 2.750 15 S HA 0.504 4.969 4.470 -0.009 0.000 0.276 15 S C -1.907 172.544 174.600 -0.248 0.000 1.165 15 S CA -0.361 57.742 58.200 -0.162 0.000 1.047 15 S CB 0.400 63.563 63.200 -0.061 0.000 1.056 15 S HN 0.545 nan 8.310 nan 0.000 0.481 16 F N 5.494 125.249 119.950 -0.324 0.000 2.415 16 F HA 0.711 5.231 4.527 -0.011 0.000 0.348 16 F C -0.039 175.698 175.800 -0.105 0.000 1.119 16 F CA -0.761 57.101 58.000 -0.230 0.000 1.069 16 F CB 1.412 40.333 39.000 -0.131 0.000 1.124 16 F HN 0.500 nan 8.300 nan 0.000 0.472 17 S N 6.731 122.119 115.700 -0.520 0.000 2.561 17 S HA 0.673 5.138 4.470 -0.009 0.000 0.303 17 S C -0.779 173.424 174.600 -0.662 0.000 1.110 17 S CA -0.821 57.082 58.200 -0.496 0.000 1.034 17 S CB 1.162 64.218 63.200 -0.239 0.000 1.010 17 S HN 0.554 nan 8.310 nan 0.000 0.482 18 I N 3.103 123.320 120.570 -0.589 0.000 2.304 18 I HA 0.365 4.530 4.170 -0.009 0.000 0.291 18 I C 1.185 177.165 176.117 -0.229 0.000 1.018 18 I CA -0.691 60.353 61.300 -0.426 0.000 1.260 18 I CB 1.377 39.162 38.000 -0.358 0.000 1.390 18 I HN 0.943 nan 8.210 nan 0.000 0.475 19 A N 5.466 128.182 122.820 -0.173 0.000 2.030 19 A HA 0.606 4.921 4.320 -0.009 0.000 0.215 19 A C 0.954 178.487 177.584 -0.086 0.000 1.164 19 A CA 0.830 52.798 52.037 -0.114 0.000 0.697 19 A CB 0.174 19.116 19.000 -0.096 0.000 0.827 19 A HN 0.766 nan 8.150 nan 0.000 0.457 20 A N -0.949 121.821 122.820 -0.083 0.000 2.605 20 A HA 0.705 5.019 4.320 -0.009 0.000 0.294 20 A C -0.815 176.740 177.584 -0.049 0.000 1.062 20 A CA -0.801 51.202 52.037 -0.057 0.000 0.682 20 A CB 0.996 19.966 19.000 -0.050 0.000 1.278 20 A HN 0.297 nan 8.150 nan 0.000 0.410 21 R N 0.270 120.755 120.500 -0.025 0.000 2.808 21 R HA 0.766 5.101 4.340 -0.009 0.000 0.272 21 R C -1.230 175.084 176.300 0.024 0.000 0.995 21 R CA -0.757 55.341 56.100 -0.004 0.000 0.917 21 R CB 2.569 32.871 30.300 0.003 0.000 1.217 21 R HN 0.776 nan 8.270 nan 0.000 0.471 22 E N 0.780 121.013 120.200 0.055 0.000 2.334 22 E HA 0.323 4.667 4.350 -0.009 0.000 0.280 22 E C -0.050 176.621 176.600 0.118 0.000 0.899 22 E CA 0.122 56.580 56.400 0.096 0.000 0.813 22 E CB 1.231 31.023 29.700 0.153 0.000 1.318 22 E HN 0.792 nan 8.360 nan 0.000 0.399 23 G N 4.493 113.345 108.800 0.087 0.000 2.583 23 G HA2 -0.396 3.559 3.960 -0.009 0.000 0.292 23 G HA3 -0.396 3.559 3.960 -0.009 0.000 0.292 23 G C 0.585 175.533 174.900 0.081 0.000 1.203 23 G CA 0.505 45.654 45.100 0.082 0.000 0.987 23 G HN 0.587 nan 8.290 nan 0.000 0.554 24 K N 1.354 121.808 120.400 0.091 0.000 2.459 24 K HA 0.475 4.789 4.320 -0.009 0.000 0.193 24 K C 1.360 178.021 176.600 0.102 0.000 1.030 24 K CA 0.540 56.881 56.287 0.090 0.000 1.026 24 K CB 0.132 32.681 32.500 0.081 0.000 0.809 24 K HN 0.766 nan 8.250 nan 0.000 0.504 25 A N 1.769 124.658 122.820 0.115 0.000 2.371 25 A HA 0.437 4.752 4.320 -0.009 0.000 0.257 25 A C -0.369 177.219 177.584 0.007 0.000 1.089 25 A CA -0.295 51.776 52.037 0.056 0.000 0.794 25 A CB 0.375 19.397 19.000 0.036 0.000 1.029 25 A HN 0.160 nan 8.150 nan 0.000 0.488 26 R N -0.095 120.392 120.500 -0.022 0.000 2.771 26 R HA 0.754 5.089 4.340 -0.009 0.000 0.274 26 R C -0.674 175.598 176.300 -0.047 0.000 0.987 26 R CA -0.446 55.642 56.100 -0.021 0.000 0.908 26 R CB 2.055 32.371 30.300 0.028 0.000 1.213 26 R HN 0.673 nan 8.270 nan 0.000 0.468 27 T N -0.221 114.296 114.554 -0.061 0.000 2.912 27 T HA 0.829 5.174 4.350 -0.009 0.000 0.299 27 T C -0.558 174.103 174.700 -0.065 0.000 1.052 27 T CA 0.051 62.117 62.100 -0.057 0.000 0.996 27 T CB 1.497 70.309 68.868 -0.093 0.000 1.070 27 T HN 0.773 nan 8.240 nan 0.000 0.465 28 G N 1.811 110.592 108.800 -0.031 0.000 2.474 28 G HA2 0.600 4.555 3.960 -0.009 0.000 0.234 28 G HA3 0.600 4.555 3.960 -0.009 0.000 0.234 28 G C -0.886 174.011 174.900 -0.005 0.000 1.204 28 G CA 0.075 45.127 45.100 -0.081 0.000 0.939 28 G HN 1.223 nan 8.290 nan 0.000 0.491 29 T N -1.581 112.961 114.554 -0.020 0.000 2.916 29 T HA 0.702 5.046 4.350 -0.009 0.000 0.305 29 T C -0.950 173.820 174.700 0.115 0.000 1.119 29 T CA -0.534 61.589 62.100 0.038 0.000 1.008 29 T CB 1.843 70.700 68.868 -0.020 0.000 1.129 29 T HN 0.617 nan 8.240 nan 0.000 0.480 30 I N 1.963 122.590 120.570 0.095 0.000 2.339 30 I HA 0.350 4.515 4.170 -0.009 0.000 0.290 30 I C 0.208 176.268 176.117 -0.094 0.000 0.994 30 I CA -0.664 60.611 61.300 -0.041 0.000 1.191 30 I CB 1.403 39.349 38.000 -0.091 0.000 1.343 30 I HN 0.637 nan 8.210 nan 0.000 0.458 31 E N 7.770 127.882 120.200 -0.146 0.000 2.174 31 E HA 0.580 4.925 4.350 -0.009 0.000 0.282 31 E C -0.778 175.778 176.600 -0.074 0.000 0.992 31 E CA -0.440 55.910 56.400 -0.083 0.000 0.803 31 E CB 1.812 31.476 29.700 -0.061 0.000 1.090 31 E HN 0.493 nan 8.360 nan 0.000 0.396 32 M N 1.545 121.141 119.600 -0.007 0.000 2.691 32 M HA 0.315 4.790 4.480 -0.009 0.000 0.293 32 M C 0.815 177.138 176.300 0.039 0.000 1.259 32 M CA -0.853 54.481 55.300 0.056 0.000 0.827 32 M CB 1.714 34.377 32.600 0.105 0.000 1.753 32 M HN 0.229 nan 8.290 nan 0.000 0.465 33 K N 0.311 120.741 120.400 0.051 0.000 2.063 33 K HA -0.087 4.227 4.320 -0.009 0.000 0.208 33 K C 1.528 178.122 176.600 -0.011 0.000 1.048 33 K CA 1.577 57.875 56.287 0.018 0.000 0.928 33 K CB 0.001 32.511 32.500 0.017 0.000 0.713 33 K HN 0.444 nan 8.250 nan 0.000 0.442 34 R N -0.108 120.385 120.500 -0.013 0.000 2.310 34 R HA 0.095 4.430 4.340 -0.009 0.000 0.202 34 R C 0.459 176.736 176.300 -0.038 0.000 0.933 34 R CA 0.284 56.356 56.100 -0.047 0.000 1.054 34 R CB 0.750 31.012 30.300 -0.063 0.000 0.985 34 R HN 0.232 nan 8.270 nan 0.000 0.489 35 G N -0.605 108.187 108.800 -0.013 0.000 2.356 35 G HA2 0.065 4.020 3.960 -0.009 0.000 0.300 35 G HA3 0.065 4.020 3.960 -0.009 0.000 0.300 35 G C -1.580 173.319 174.900 -0.000 0.000 1.331 35 G CA -1.018 44.071 45.100 -0.018 0.000 0.905 35 G HN -0.097 nan 8.290 nan 0.000 0.587 36 V N 0.397 120.308 119.914 -0.005 0.000 2.481 36 V HA 0.629 4.744 4.120 -0.009 0.000 0.286 36 V C 0.220 176.326 176.094 0.020 0.000 1.042 36 V CA -0.459 61.841 62.300 -0.000 0.000 0.928 36 V CB 1.377 33.194 31.823 -0.010 0.000 0.986 36 V HN 0.590 nan 8.190 nan 0.000 0.462 37 I N 4.740 125.325 120.570 0.025 0.000 2.362 37 I HA 0.468 4.633 4.170 -0.009 0.000 0.289 37 I C 0.309 176.455 176.117 0.048 0.000 0.994 37 I CA -0.459 60.868 61.300 0.044 0.000 1.158 37 I CB 1.343 39.370 38.000 0.045 0.000 1.315 37 I HN 0.484 nan 8.210 nan 0.000 0.451 38 R N 3.812 124.342 120.500 0.049 0.000 2.389 38 R HA 0.395 4.730 4.340 -0.009 0.000 0.295 38 R C -0.050 176.288 176.300 0.065 0.000 1.075 38 R CA -0.213 55.913 56.100 0.045 0.000 1.005 38 R CB 0.912 31.229 30.300 0.029 0.000 0.987 38 R HN 0.674 nan 8.270 nan 0.000 0.452 39 T N 0.650 115.249 114.554 0.076 0.000 2.885 39 T HA 0.462 4.807 4.350 -0.009 0.000 0.285 39 T C -2.643 172.091 174.700 0.056 0.000 1.019 39 T CA -2.844 59.314 62.100 0.097 0.000 1.010 39 T CB 2.163 71.131 68.868 0.168 0.000 1.022 39 T HN 0.196 nan 8.240 nan 0.000 0.466 40 P HA 0.405 nan 4.420 nan 0.000 0.268 40 P C -0.979 176.417 177.300 0.161 0.000 1.204 40 P CA -0.175 63.007 63.100 0.137 0.000 0.768 40 P CB 0.353 32.159 31.700 0.176 0.000 0.842 41 A N 3.667 126.610 122.820 0.205 0.000 2.337 41 A HA 0.648 4.963 4.320 -0.009 0.000 0.329 41 A C -1.311 176.456 177.584 0.304 0.000 1.146 41 A CA -0.522 51.627 52.037 0.187 0.000 0.800 41 A CB 0.392 19.443 19.000 0.085 0.000 1.220 41 A HN 0.490 nan 8.150 nan 0.000 0.472 42 F N 2.735 122.750 119.950 0.109 0.000 2.426 42 F HA 0.636 5.157 4.527 -0.009 0.000 0.348 42 F C -0.206 175.590 175.800 -0.007 0.000 1.124 42 F CA -0.766 57.279 58.000 0.076 0.000 1.008 42 F CB 1.371 40.389 39.000 0.030 0.000 1.139 42 F HN 0.488 nan 8.300 nan 0.000 0.452 43 M N 8.717 127.952 119.600 -0.609 0.000 2.055 43 M HA 0.339 4.814 4.480 -0.009 0.000 0.347 43 M C -2.434 173.483 176.300 -0.638 0.000 1.123 43 M CA -1.863 53.149 55.300 -0.480 0.000 1.035 43 M CB 0.941 33.299 32.600 -0.404 0.000 1.484 43 M HN 0.317 nan 8.290 nan 0.000 0.428 44 P HA 0.050 nan 4.420 nan 0.000 0.268 44 P C -0.692 176.432 177.300 -0.292 0.000 1.208 44 P CA -0.212 62.744 63.100 -0.240 0.000 0.777 44 P CB 0.559 32.179 31.700 -0.133 0.000 0.875 45 V N 2.696 122.476 119.914 -0.223 0.000 2.427 45 V HA 0.541 4.656 4.120 -0.009 0.000 0.286 45 V C 0.892 176.881 176.094 -0.174 0.000 1.034 45 V CA -0.196 61.984 62.300 -0.199 0.000 0.893 45 V CB 1.330 33.062 31.823 -0.153 0.000 0.982 45 V HN 0.705 nan 8.190 nan 0.000 0.452 46 G N 2.736 111.425 108.800 -0.185 0.000 2.347 46 G HA2 0.540 4.495 3.960 -0.009 0.000 0.314 46 G HA3 0.540 4.495 3.960 -0.009 0.000 0.314 46 G C -0.240 174.592 174.900 -0.113 0.000 1.126 46 G CA -0.218 44.787 45.100 -0.158 0.000 0.929 46 G HN 0.610 nan 8.290 nan 0.000 0.441 47 T N 1.282 115.767 114.554 -0.116 0.000 2.824 47 T HA 0.503 4.848 4.350 -0.009 0.000 0.280 47 T C 0.858 175.495 174.700 -0.106 0.000 0.995 47 T CA 0.758 62.765 62.100 -0.155 0.000 1.009 47 T CB 1.576 70.288 68.868 -0.260 0.000 0.955 47 T HN 1.713 nan 8.240 nan 0.000 0.452 48 A N 2.381 125.174 122.820 -0.045 0.000 2.745 48 A HA 0.062 4.377 4.320 -0.009 0.000 0.296 48 A C 1.297 178.910 177.584 0.048 0.000 1.500 48 A CA 1.018 53.076 52.037 0.035 0.000 0.766 48 A CB -2.321 16.688 19.000 0.015 0.000 1.030 48 A HN 2.564 nan 8.150 nan 0.000 0.489 49 A N -2.977 119.869 122.820 0.043 0.000 2.869 49 A HA 0.191 4.506 4.320 -0.009 0.000 0.280 49 A C 1.232 178.803 177.584 -0.021 0.000 1.458 49 A CA 2.350 54.419 52.037 0.054 0.000 0.776 49 A CB -2.265 16.864 19.000 0.214 0.000 1.028 49 A HN 3.070 nan 8.150 nan 0.000 0.547 50 T N -1.283 113.238 114.554 -0.054 0.000 3.097 50 T HA 0.495 4.839 4.350 -0.009 0.000 0.332 50 T C -0.540 174.105 174.700 -0.091 0.000 1.269 50 T CA 0.264 62.321 62.100 -0.072 0.000 1.076 50 T CB 1.387 70.219 68.868 -0.060 0.000 1.209 50 T HN 1.148 nan 8.240 nan 0.000 0.474 51 V N 6.404 126.255 119.914 -0.106 0.000 2.415 51 V HA 0.269 4.384 4.120 -0.009 0.000 0.267 51 V C 0.906 176.963 176.094 -0.061 0.000 1.042 51 V CA -0.356 61.881 62.300 -0.106 0.000 1.000 51 V CB 0.184 31.925 31.823 -0.138 0.000 1.015 51 V HN 0.794 nan 8.190 nan 0.000 0.478 52 K N 4.391 124.759 120.400 -0.053 0.000 2.491 52 K HA 0.210 4.525 4.320 -0.009 0.000 0.279 52 K C 1.149 177.735 176.600 -0.023 0.000 1.026 52 K CA 0.819 57.084 56.287 -0.038 0.000 1.070 52 K CB 0.194 32.673 32.500 -0.034 0.000 0.887 52 K HN 1.066 nan 8.250 nan 0.000 0.481 53 A N 2.408 125.214 122.820 -0.023 0.000 3.021 53 A HA -0.195 4.120 4.320 -0.009 0.000 0.257 53 A C -0.194 177.387 177.584 -0.004 0.000 1.277 53 A CA 0.836 52.863 52.037 -0.017 0.000 1.012 53 A CB -2.060 16.928 19.000 -0.020 0.000 1.147 53 A HN 0.569 nan 8.150 nan 0.000 0.861 54 L N -0.699 120.523 121.223 -0.000 0.000 2.386 54 L HA 0.475 4.810 4.340 -0.009 0.000 0.271 54 L C 0.395 177.278 176.870 0.023 0.000 0.993 54 L CA -0.941 53.911 54.840 0.020 0.000 0.819 54 L CB 1.850 43.928 42.059 0.031 0.000 1.294 54 L HN 0.231 nan 8.230 nan 0.000 0.414 55 K N 2.477 122.902 120.400 0.042 0.000 2.355 55 K HA 0.132 4.447 4.320 -0.009 0.000 0.270 55 K C -1.655 175.005 176.600 0.100 0.000 1.003 55 K CA -1.385 54.935 56.287 0.056 0.000 0.957 55 K CB 0.786 33.321 32.500 0.058 0.000 0.939 55 K HN 0.248 nan 8.250 nan 0.000 0.482 56 P HA -0.263 nan 4.420 nan 0.000 0.216 56 P C 0.895 178.367 177.300 0.286 0.000 1.150 56 P CA 1.343 64.614 63.100 0.285 0.000 0.837 56 P CB 0.087 31.998 31.700 0.352 0.000 0.786 57 E N -0.970 119.330 120.200 0.166 0.000 2.153 57 E HA -0.148 4.197 4.350 -0.009 0.000 0.194 57 E C 1.207 177.890 176.600 0.139 0.000 0.988 57 E CA 1.567 58.043 56.400 0.126 0.000 0.811 57 E CB -1.409 28.338 29.700 0.079 0.000 0.746 57 E HN 0.167 nan 8.360 nan 0.000 0.466 58 T N 1.228 115.863 114.554 0.136 0.000 2.812 58 T HA -0.057 4.288 4.350 -0.009 0.000 0.264 58 T C 2.128 176.920 174.700 0.153 0.000 1.042 58 T CA 1.185 63.363 62.100 0.130 0.000 1.140 58 T CB -0.202 68.731 68.868 0.109 0.000 0.870 58 T HN 0.038 nan 8.240 nan 0.000 0.445 59 V N 2.024 122.044 119.914 0.176 0.000 2.287 59 V HA -0.215 3.900 4.120 -0.009 0.000 0.248 59 V C 2.670 178.936 176.094 0.286 0.000 1.053 59 V CA 1.858 64.270 62.300 0.186 0.000 1.027 59 V CB -0.628 31.255 31.823 0.100 0.000 0.646 59 V HN 0.273 nan 8.190 nan 0.000 0.447 60 R N 1.204 121.940 120.500 0.393 0.000 2.081 60 R HA -0.096 4.239 4.340 -0.009 0.000 0.235 60 R C 2.116 178.519 176.300 0.173 0.000 1.131 60 R CA 1.951 58.228 56.100 0.296 0.000 0.960 60 R CB -1.034 29.344 30.300 0.130 0.000 0.856 60 R HN 0.449 nan 8.270 nan 0.000 0.436 61 A N -0.505 122.402 122.820 0.145 0.000 2.019 61 A HA -0.132 4.183 4.320 -0.009 0.000 0.219 61 A C 2.075 179.728 177.584 0.116 0.000 1.164 61 A CA 1.895 53.998 52.037 0.111 0.000 0.644 61 A CB -1.082 17.981 19.000 0.106 0.000 0.805 61 A HN 0.640 nan 8.150 nan 0.000 0.449 62 T N -4.405 110.229 114.554 0.133 0.000 3.035 62 T HA 0.334 4.678 4.350 -0.009 0.000 0.268 62 T C 1.396 176.166 174.700 0.116 0.000 1.109 62 T CA 1.344 63.519 62.100 0.125 0.000 1.119 62 T CB -0.045 68.898 68.868 0.125 0.000 0.900 62 T HN 1.640 nan 8.240 nan 0.000 0.503 63 G N 0.686 109.563 108.800 0.128 0.000 2.175 63 G HA2 0.111 4.065 3.960 -0.009 0.000 0.182 63 G HA3 0.111 4.065 3.960 -0.009 0.000 0.182 63 G C 0.215 175.203 174.900 0.148 0.000 1.003 63 G CA -0.200 44.969 45.100 0.115 0.000 0.666 63 G HN 1.061 nan 8.290 nan 0.000 0.506 64 A N 0.278 123.219 122.820 0.202 0.000 2.477 64 A HA 0.540 4.855 4.320 -0.009 0.000 0.246 64 A C 1.001 178.774 177.584 0.315 0.000 1.078 64 A CA 0.934 53.116 52.037 0.242 0.000 0.770 64 A CB 0.321 19.452 19.000 0.219 0.000 1.011 64 A HN 0.161 nan 8.150 nan 0.000 0.494 65 D N 0.446 120.999 120.400 0.254 0.000 2.392 65 D HA 0.220 4.855 4.640 -0.009 0.000 0.206 65 D C 0.168 176.679 176.300 0.352 0.000 1.046 65 D CA 0.800 54.942 54.000 0.237 0.000 0.865 65 D CB 0.479 41.357 40.800 0.130 0.000 0.969 65 D HN 0.573 nan 8.370 nan 0.000 0.509 66 I N 0.463 121.235 120.570 0.335 0.000 2.842 66 I HA 0.300 4.464 4.170 -0.009 0.000 0.297 66 I C -1.759 174.334 176.117 -0.039 0.000 1.380 66 I CA -0.993 60.464 61.300 0.262 0.000 1.018 66 I CB 2.296 40.352 38.000 0.094 0.000 1.311 66 I HN -0.220 nan 8.210 nan 0.000 0.439 67 I N 3.954 124.366 120.570 -0.263 0.000 2.957 67 I HA 0.583 4.748 4.170 -0.009 0.000 0.310 67 I C -1.745 174.175 176.117 -0.330 0.000 1.063 67 I CA -0.959 60.068 61.300 -0.456 0.000 1.033 67 I CB 2.067 39.571 38.000 -0.828 0.000 1.230 67 I HN 0.635 nan 8.210 nan 0.000 0.447 68 L N 2.910 123.947 121.223 -0.309 0.000 2.289 68 L HA 0.757 5.091 4.340 -0.009 0.000 0.285 68 L C 0.131 176.884 176.870 -0.195 0.000 1.049 68 L CA -0.158 54.541 54.840 -0.234 0.000 0.804 68 L CB 1.281 43.211 42.059 -0.215 0.000 1.195 68 L HN 0.899 nan 8.230 nan 0.000 0.428 69 G N 3.429 112.144 108.800 -0.141 0.000 2.335 69 G HA2 0.288 4.243 3.960 -0.009 0.000 0.314 69 G HA3 0.288 4.243 3.960 -0.009 0.000 0.314 69 G C -0.798 174.089 174.900 -0.022 0.000 1.129 69 G CA -0.579 44.466 45.100 -0.091 0.000 0.912 69 G HN 0.802 nan 8.290 nan 0.000 0.443 70 N N 1.849 120.561 118.700 0.020 0.000 2.497 70 N HA 0.182 4.917 4.740 -0.009 0.000 0.268 70 N C 1.154 176.755 175.510 0.150 0.000 1.171 70 N CA -0.212 52.909 53.050 0.118 0.000 0.948 70 N CB 1.417 40.028 38.487 0.207 0.000 1.069 70 N HN 0.379 nan 8.380 nan 0.000 0.460 71 T N 0.765 115.408 114.554 0.150 0.000 2.901 71 T HA -0.118 4.227 4.350 -0.009 0.000 0.252 71 T C 1.501 176.274 174.700 0.121 0.000 1.035 71 T CA 0.569 62.739 62.100 0.117 0.000 1.142 71 T CB -0.378 68.557 68.868 0.113 0.000 0.869 71 T HN 0.545 nan 8.240 nan 0.000 0.442 72 Y N 2.300 122.601 120.300 0.002 0.000 2.053 72 Y HA -0.307 4.238 4.550 -0.008 0.000 0.277 72 Y C 2.503 178.318 175.900 -0.141 0.000 1.159 72 Y CA 1.884 59.900 58.100 -0.140 0.000 1.125 72 Y CB -0.568 37.694 38.460 -0.329 0.000 0.969 72 Y HN 0.435 nan 8.280 nan 0.000 0.492 73 H N -0.514 118.587 119.070 0.051 0.000 2.389 73 H HA -0.119 4.431 4.556 -0.009 0.000 0.299 73 H C 2.439 177.731 175.328 -0.060 0.000 1.081 73 H CA 1.568 57.603 56.048 -0.022 0.000 1.345 73 H CB -0.368 29.468 29.762 0.124 0.000 1.393 73 H HN 0.382 nan 8.280 nan 0.000 0.520 74 L N 1.180 122.467 121.223 0.107 0.000 2.141 74 L HA -0.156 4.179 4.340 -0.009 0.000 0.209 74 L C 2.802 179.657 176.870 -0.027 0.000 1.094 74 L CA 0.986 55.852 54.840 0.043 0.000 0.763 74 L CB -0.388 41.699 42.059 0.046 0.000 0.908 74 L HN 0.351 nan 8.230 nan 0.000 0.437 75 M N -1.589 117.971 119.600 -0.067 0.000 2.394 75 M HA -0.108 4.366 4.480 -0.009 0.000 0.264 75 M C 1.786 178.002 176.300 -0.139 0.000 1.073 75 M CA 1.656 56.907 55.300 -0.082 0.000 1.111 75 M CB -0.262 32.302 32.600 -0.059 0.000 1.401 75 M HN 0.134 nan 8.290 nan 0.000 0.448 76 L N 0.673 121.764 121.223 -0.220 0.000 2.145 76 L HA 0.210 4.545 4.340 -0.009 0.000 0.201 76 L C 1.476 178.310 176.870 -0.061 0.000 1.075 76 L CA 0.772 55.489 54.840 -0.204 0.000 0.773 76 L CB -0.339 41.541 42.059 -0.298 0.000 0.936 76 L HN 0.448 nan 8.230 nan 0.000 0.451 77 R N 0.211 120.697 120.500 -0.023 0.000 2.510 77 R HA 0.413 4.747 4.340 -0.009 0.000 0.287 77 R C -2.656 173.676 176.300 0.054 0.000 1.084 77 R CA -1.250 54.864 56.100 0.023 0.000 0.934 77 R CB -0.308 30.016 30.300 0.041 0.000 1.201 77 R HN -0.132 nan 8.270 nan 0.000 0.431 78 P HA 0.225 nan 4.420 nan 0.000 0.255 78 P C 0.395 177.670 177.300 -0.042 0.000 1.248 78 P CA 0.809 63.912 63.100 0.005 0.000 0.807 78 P CB 0.758 32.446 31.700 -0.020 0.000 1.150 79 G N -0.139 108.631 108.800 -0.050 0.000 2.906 79 G HA2 0.084 4.039 3.960 -0.009 0.000 0.686 79 G HA3 0.084 4.039 3.960 -0.009 0.000 0.686 79 G C 0.673 175.527 174.900 -0.077 0.000 1.170 79 G CA -0.441 44.630 45.100 -0.048 0.000 0.775 79 G HN 0.155 nan 8.290 nan 0.000 0.630 80 A N 1.131 123.918 122.820 -0.054 0.000 1.898 80 A HA 0.152 4.467 4.320 -0.009 0.000 0.216 80 A C 2.074 179.610 177.584 -0.080 0.000 1.181 80 A CA 2.362 54.360 52.037 -0.065 0.000 0.620 80 A CB -0.359 18.622 19.000 -0.032 0.000 0.819 80 A HN 0.896 nan 8.150 nan 0.000 0.442 81 E N -0.461 119.704 120.200 -0.058 0.000 2.085 81 E HA -0.192 4.153 4.350 -0.009 0.000 0.194 81 E C 2.184 178.735 176.600 -0.083 0.000 0.994 81 E CA 1.508 57.874 56.400 -0.057 0.000 0.801 81 E CB -0.221 29.457 29.700 -0.037 0.000 0.743 81 E HN 0.621 nan 8.360 nan 0.000 0.453 82 R N 0.347 120.787 120.500 -0.099 0.000 2.081 82 R HA -0.085 4.250 4.340 -0.009 0.000 0.235 82 R C 2.186 178.361 176.300 -0.208 0.000 1.131 82 R CA 1.213 57.236 56.100 -0.128 0.000 0.960 82 R CB -0.258 29.971 30.300 -0.119 0.000 0.856 82 R HN 0.192 nan 8.270 nan 0.000 0.436 83 I N 0.757 121.162 120.570 -0.276 0.000 2.286 83 I HA -0.238 3.927 4.170 -0.009 0.000 0.248 83 I C 2.500 178.487 176.117 -0.216 0.000 1.115 83 I CA 1.250 62.317 61.300 -0.388 0.000 1.392 83 I CB -0.314 37.455 38.000 -0.386 0.000 1.065 83 I HN 0.323 nan 8.210 nan 0.000 0.418 84 A N 1.009 123.740 122.820 -0.148 0.000 1.902 84 A HA -0.243 4.071 4.320 -0.009 0.000 0.217 84 A C 2.608 180.143 177.584 -0.081 0.000 1.181 84 A CA 2.317 54.288 52.037 -0.109 0.000 0.623 84 A CB -0.861 18.076 19.000 -0.104 0.000 0.818 84 A HN 0.375 nan 8.150 nan 0.000 0.443 85 K N 0.025 120.378 120.400 -0.079 0.000 2.147 85 K HA 0.098 4.413 4.320 -0.009 0.000 0.205 85 K C 1.680 178.257 176.600 -0.040 0.000 1.049 85 K CA 1.608 57.865 56.287 -0.051 0.000 0.936 85 K CB -1.107 31.366 32.500 -0.046 0.000 0.722 85 K HN 0.536 nan 8.250 nan 0.000 0.446 86 L N -1.002 120.184 121.223 -0.062 0.000 2.599 86 L HA 0.249 4.583 4.340 -0.009 0.000 0.230 86 L C 1.650 178.531 176.870 0.019 0.000 1.141 86 L CA 0.540 55.370 54.840 -0.017 0.000 0.877 86 L CB 0.202 42.241 42.059 -0.034 0.000 1.009 86 L HN 0.625 nan 8.230 nan 0.000 0.447 87 G N -0.924 107.874 108.800 -0.004 0.000 2.205 87 G HA2 0.034 3.989 3.960 -0.009 0.000 0.180 87 G HA3 0.034 3.989 3.960 -0.009 0.000 0.180 87 G C 0.506 175.426 174.900 0.033 0.000 1.004 87 G CA -0.325 44.789 45.100 0.023 0.000 0.670 87 G HN 0.767 nan 8.290 nan 0.000 0.496 88 G N -1.537 107.265 108.800 0.004 0.000 2.663 88 G HA2 0.187 4.142 3.960 -0.009 0.000 0.686 88 G HA3 0.187 4.142 3.960 -0.009 0.000 0.686 88 G C 0.458 175.418 174.900 0.100 0.000 1.288 88 G CA -0.037 45.080 45.100 0.028 0.000 0.836 88 G HN 1.481 nan 8.290 nan 0.000 0.584 89 L N 0.213 121.495 121.223 0.097 0.000 2.046 89 L HA 0.101 4.436 4.340 -0.009 0.000 0.208 89 L C 2.561 179.527 176.870 0.160 0.000 1.077 89 L CA 3.078 57.988 54.840 0.116 0.000 0.747 89 L CB -0.979 41.080 42.059 -0.001 0.000 0.896 89 L HN 0.750 nan 8.230 nan 0.000 0.432 90 H N -1.701 117.459 119.070 0.150 0.000 2.319 90 H HA -0.134 4.416 4.556 -0.009 0.000 0.299 90 H C 2.534 177.953 175.328 0.151 0.000 1.092 90 H CA 1.958 58.108 56.048 0.171 0.000 1.302 90 H CB -0.448 29.389 29.762 0.125 0.000 1.373 90 H HN 0.417 nan 8.280 nan 0.000 0.497 91 S N -0.450 115.407 115.700 0.262 0.000 2.387 91 S HA -0.151 4.314 4.470 -0.009 0.000 0.226 91 S C 2.014 176.739 174.600 0.209 0.000 1.026 91 S CA 0.687 58.998 58.200 0.185 0.000 0.972 91 S CB -0.456 62.829 63.200 0.142 0.000 0.814 91 S HN 0.348 nan 8.310 nan 0.000 0.477 92 F N 3.240 123.228 119.950 0.063 0.000 2.095 92 F HA -0.052 4.470 4.527 -0.009 0.000 0.298 92 F C 2.132 177.960 175.800 0.045 0.000 1.104 92 F CA 2.161 60.186 58.000 0.041 0.000 1.232 92 F CB -0.479 38.537 39.000 0.027 0.000 0.987 92 F HN 0.408 nan 8.300 nan 0.000 0.475 93 M N -1.596 118.041 119.600 0.062 0.000 2.465 93 M HA 0.410 4.884 4.480 -0.009 0.000 0.249 93 M C 1.299 177.626 176.300 0.045 0.000 1.130 93 M CA 0.974 56.249 55.300 -0.042 0.000 1.067 93 M CB 0.093 32.704 32.600 0.018 0.000 1.394 93 M HN 0.190 nan 8.290 nan 0.000 0.483 94 G N 1.561 110.425 108.800 0.107 0.000 2.182 94 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.248 94 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.248 94 G C -0.774 174.249 174.900 0.206 0.000 1.042 94 G CA 0.180 45.352 45.100 0.120 0.000 0.775 94 G HN 0.757 nan 8.290 nan 0.000 0.501 95 W N 1.685 123.014 121.300 0.048 0.000 2.411 95 W HA 0.519 5.174 4.660 -0.009 0.000 0.317 95 W C 0.027 176.645 176.519 0.165 0.000 1.030 95 W CA -0.154 57.229 57.345 0.063 0.000 1.239 95 W CB 1.361 30.829 29.460 0.013 0.000 1.304 95 W HN 0.281 nan 8.180 nan 0.000 0.437 96 D N 3.654 123.896 120.400 -0.262 0.000 2.363 96 D HA 0.119 4.754 4.640 -0.009 0.000 0.214 96 D C 0.305 176.470 176.300 -0.225 0.000 1.093 96 D CA 0.032 53.955 54.000 -0.128 0.000 0.837 96 D CB 0.353 41.066 40.800 -0.145 0.000 0.948 96 D HN 0.202 nan 8.370 nan 0.000 0.507 97 R N 0.067 120.238 120.500 -0.548 0.000 2.705 97 R HA 0.523 4.857 4.340 -0.009 0.000 0.246 97 R C -2.496 173.972 176.300 0.280 0.000 1.142 97 R CA -2.139 53.797 56.100 -0.272 0.000 1.114 97 R CB 0.425 30.368 30.300 -0.596 0.000 1.256 97 R HN -0.063 nan 8.270 nan 0.000 0.536 98 P HA 0.006 nan 4.420 nan 0.000 0.267 98 P C -0.852 176.719 177.300 0.451 0.000 1.200 98 P CA 0.740 64.058 63.100 0.362 0.000 0.772 98 P CB 0.423 32.243 31.700 0.200 0.000 0.855 99 I N 2.754 123.506 120.570 0.304 0.000 2.466 99 I HA 0.325 4.490 4.170 -0.009 0.000 0.289 99 I C -0.183 175.927 176.117 -0.012 0.000 1.026 99 I CA -0.922 60.413 61.300 0.058 0.000 1.078 99 I CB 1.753 39.685 38.000 -0.114 0.000 1.249 99 I HN 0.178 nan 8.210 nan 0.000 0.429 100 L N 6.875 128.032 121.223 -0.111 0.000 2.276 100 L HA 0.515 4.849 4.340 -0.009 0.000 0.286 100 L C 0.139 176.934 176.870 -0.124 0.000 1.061 100 L CA 0.003 54.741 54.840 -0.170 0.000 0.807 100 L CB 1.180 43.054 42.059 -0.308 0.000 1.177 100 L HN 0.702 nan 8.230 nan 0.000 0.429 101 T N -0.012 114.498 114.554 -0.073 0.000 2.859 101 T HA 0.480 4.825 4.350 -0.009 0.000 0.281 101 T C -0.438 174.265 174.700 0.004 0.000 1.005 101 T CA -1.015 61.070 62.100 -0.026 0.000 1.025 101 T CB 1.383 70.259 68.868 0.012 0.000 0.977 101 T HN 0.623 nan 8.240 nan 0.000 0.458 102 D N 1.137 121.555 120.400 0.030 0.000 2.398 102 D HA 0.220 4.855 4.640 -0.009 0.000 0.247 102 D C 1.354 177.713 176.300 0.100 0.000 1.227 102 D CA -0.503 53.535 54.000 0.062 0.000 0.980 102 D CB 0.537 41.372 40.800 0.058 0.000 1.106 102 D HN 0.511 nan 8.370 nan 0.000 0.493 103 S N -1.583 114.195 115.700 0.130 0.000 2.501 103 S HA 0.245 4.710 4.470 -0.009 0.000 0.220 103 S C 1.767 176.536 174.600 0.282 0.000 0.997 103 S CA 0.581 58.916 58.200 0.224 0.000 0.919 103 S CB -0.572 62.787 63.200 0.265 0.000 0.778 103 S HN 1.295 nan 8.310 nan 0.000 0.523 104 G N 0.236 109.159 108.800 0.206 0.000 2.234 104 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.235 104 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.235 104 G C 1.087 176.074 174.900 0.146 0.000 0.997 104 G CA 0.120 45.338 45.100 0.196 0.000 0.623 104 G HN 1.002 nan 8.290 nan 0.000 0.514 105 G N -0.062 108.834 108.800 0.160 0.000 2.418 105 G HA2 -0.067 3.888 3.960 -0.009 0.000 0.217 105 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.217 105 G C 1.367 176.206 174.900 -0.101 0.000 1.158 105 G CA 1.771 46.856 45.100 -0.026 0.000 0.771 105 G HN 0.721 nan 8.290 nan 0.000 0.545 106 Y N 1.198 121.403 120.300 -0.159 0.000 2.070 106 Y HA -0.220 4.325 4.550 -0.009 0.000 0.280 106 Y C 3.132 178.881 175.900 -0.253 0.000 1.148 106 Y CA 2.504 60.502 58.100 -0.171 0.000 1.125 106 Y CB -0.117 38.268 38.460 -0.126 0.000 0.975 106 Y HN 0.268 nan 8.280 nan 0.000 0.492 107 Q N -0.914 118.760 119.800 -0.209 0.000 2.172 107 Q HA -0.140 4.195 4.340 -0.009 0.000 0.200 107 Q C 2.351 177.711 176.000 -1.066 0.000 0.964 107 Q CA 1.382 56.830 55.803 -0.591 0.000 0.855 107 Q CB -0.273 28.154 28.738 -0.519 0.000 0.918 107 Q HN 0.396 nan 8.270 nan 0.000 0.444 108 V N 1.052 120.450 119.914 -0.861 0.000 2.220 108 V HA -0.321 3.794 4.120 -0.009 0.000 0.250 108 V C 2.155 177.924 176.094 -0.542 0.000 1.056 108 V CA 1.937 63.766 62.300 -0.786 0.000 1.016 108 V CB -0.391 31.063 31.823 -0.615 0.000 0.639 108 V HN 0.386 nan 8.190 nan 0.000 0.446 109 M N 0.421 119.774 119.600 -0.411 0.000 2.358 109 M HA -0.073 4.402 4.480 -0.009 0.000 0.264 109 M C 2.169 178.246 176.300 -0.371 0.000 1.064 109 M CA 1.913 57.025 55.300 -0.314 0.000 1.093 109 M CB -1.011 31.428 32.600 -0.268 0.000 1.401 109 M HN 0.627 nan 8.290 nan 0.000 0.440 110 S N -1.947 113.445 115.700 -0.513 0.000 2.497 110 S HA 0.172 4.637 4.470 -0.009 0.000 0.221 110 S C 1.452 175.842 174.600 -0.349 0.000 1.037 110 S CA -0.027 57.907 58.200 -0.444 0.000 0.920 110 S CB 0.110 62.956 63.200 -0.591 0.000 0.800 110 S HN 0.457 nan 8.310 nan 0.000 0.505 111 L N 1.845 122.775 121.223 -0.487 0.000 2.966 111 L HA 0.400 4.735 4.340 -0.009 0.000 0.262 111 L C 0.964 177.640 176.870 -0.323 0.000 1.165 111 L CA 0.014 54.589 54.840 -0.442 0.000 0.978 111 L CB 0.781 42.416 42.059 -0.706 0.000 1.337 111 L HN 0.395 nan 8.230 nan 0.000 0.563 112 S N -1.091 114.441 115.700 -0.279 0.000 2.745 112 S HA 0.675 5.140 4.470 -0.009 0.000 0.292 112 S C -0.051 174.602 174.600 0.089 0.000 1.127 112 S CA -0.266 57.951 58.200 0.028 0.000 1.007 112 S CB 2.142 65.405 63.200 0.105 0.000 1.165 112 S HN 0.069 nan 8.310 nan 0.000 0.544 113 S N -1.259 114.561 115.700 0.200 0.000 2.671 113 S HA 0.615 5.080 4.470 -0.009 0.000 0.299 113 S C 0.709 175.408 174.600 0.164 0.000 1.116 113 S CA -0.222 58.065 58.200 0.145 0.000 0.912 113 S CB 0.341 63.622 63.200 0.134 0.000 1.130 113 S HN 2.492 nan 8.310 nan 0.000 0.501 114 L N 0.547 121.837 121.223 0.112 0.000 3.851 114 L HA -0.096 4.239 4.340 -0.009 0.000 0.438 114 L C 0.809 177.757 176.870 0.130 0.000 1.171 114 L CA 1.525 56.425 54.840 0.101 0.000 0.895 114 L CB -3.091 39.020 42.059 0.087 0.000 1.800 114 L HN 1.451 nan 8.230 nan 0.000 0.960 115 T N -2.698 111.940 114.554 0.141 0.000 2.870 115 T HA 0.679 5.024 4.350 -0.009 0.000 0.300 115 T C 0.147 174.923 174.700 0.125 0.000 0.989 115 T CA 0.468 62.671 62.100 0.172 0.000 1.139 115 T CB 1.104 70.052 68.868 0.133 0.000 0.920 115 T HN 2.376 nan 8.240 nan 0.000 0.537 116 K N 3.228 123.713 120.400 0.142 0.000 2.425 116 K HA 0.415 4.729 4.320 -0.009 0.000 0.259 116 K C -0.091 176.594 176.600 0.142 0.000 0.978 116 K CA -0.869 55.487 56.287 0.115 0.000 0.883 116 K CB 0.872 33.428 32.500 0.093 0.000 1.110 116 K HN 0.850 nan 8.250 nan 0.000 0.436 117 Q N 0.967 120.847 119.800 0.135 0.000 2.230 117 Q HA 0.683 5.018 4.340 -0.009 0.000 0.248 117 Q C -0.118 175.982 176.000 0.167 0.000 0.915 117 Q CA -0.463 55.446 55.803 0.175 0.000 0.900 117 Q CB 1.716 30.545 28.738 0.151 0.000 1.229 117 Q HN 0.953 nan 8.270 nan 0.000 0.439 118 S N -0.475 115.366 115.700 0.235 0.000 2.655 118 S HA 0.111 4.576 4.470 -0.009 0.000 0.266 118 S C 0.319 175.126 174.600 0.345 0.000 1.149 118 S CA -0.770 57.559 58.200 0.214 0.000 0.818 118 S CB 1.000 64.294 63.200 0.157 0.000 1.130 118 S HN 0.618 nan 8.310 nan 0.000 0.476 119 E N 0.685 121.050 120.200 0.276 0.000 2.153 119 E HA -0.110 4.235 4.350 -0.009 0.000 0.194 119 E C 1.585 178.492 176.600 0.511 0.000 0.988 119 E CA 1.967 58.596 56.400 0.381 0.000 0.811 119 E CB -0.172 29.664 29.700 0.226 0.000 0.746 119 E HN 0.654 nan 8.360 nan 0.000 0.466 120 E N -0.799 119.569 120.200 0.280 0.000 2.152 120 E HA 0.091 4.436 4.350 -0.009 0.000 0.192 120 E C 0.731 177.322 176.600 -0.016 0.000 0.983 120 E CA 1.093 57.568 56.400 0.125 0.000 0.818 120 E CB 0.115 29.853 29.700 0.064 0.000 0.758 120 E HN 0.287 nan 8.360 nan 0.000 0.467 121 G N -1.637 107.229 108.800 0.109 0.000 2.403 121 G HA2 0.153 4.108 3.960 -0.009 0.000 0.223 121 G HA3 0.153 4.108 3.960 -0.009 0.000 0.223 121 G C -1.582 173.452 174.900 0.223 0.000 1.287 121 G CA -0.352 44.742 45.100 -0.009 0.000 0.982 121 G HN 0.421 nan 8.290 nan 0.000 0.471 122 V N 0.847 120.887 119.914 0.209 0.000 2.789 122 V HA 0.863 4.978 4.120 -0.009 0.000 0.311 122 V C 0.048 176.327 176.094 0.308 0.000 1.073 122 V CA 0.682 63.152 62.300 0.283 0.000 0.921 122 V CB 1.829 33.849 31.823 0.328 0.000 1.009 122 V HN 1.885 nan 8.190 nan 0.000 0.426 123 T N 3.715 118.434 114.554 0.274 0.000 2.885 123 T HA 0.898 5.243 4.350 -0.009 0.000 0.285 123 T C -0.810 174.095 174.700 0.341 0.000 1.019 123 T CA -0.465 61.771 62.100 0.226 0.000 1.010 123 T CB 1.592 70.505 68.868 0.075 0.000 1.022 123 T HN 1.395 nan 8.240 nan 0.000 0.466 124 F N -2.569 117.449 119.950 0.113 0.000 2.741 124 F HA 0.861 5.383 4.527 -0.008 0.000 0.313 124 F C -0.844 175.044 175.800 0.146 0.000 1.153 124 F CA -1.464 56.608 58.000 0.120 0.000 0.931 124 F CB 0.510 39.590 39.000 0.133 0.000 1.335 124 F HN 0.851 nan 8.300 nan 0.000 0.460 125 K N 0.630 121.188 120.400 0.264 0.000 2.221 125 K HA 0.781 5.096 4.320 -0.009 0.000 0.258 125 K C -0.215 176.606 176.600 0.367 0.000 0.944 125 K CA -0.431 55.973 56.287 0.194 0.000 0.823 125 K CB 0.737 33.315 32.500 0.129 0.000 1.113 125 K HN 1.183 nan 8.250 nan 0.000 0.431 126 S N 0.865 116.769 115.700 0.340 0.000 2.593 126 S HA 0.072 4.537 4.470 -0.009 0.000 0.269 126 S C 1.167 175.983 174.600 0.359 0.000 1.334 126 S CA 0.174 58.626 58.200 0.420 0.000 1.015 126 S CB 0.445 63.810 63.200 0.276 0.000 0.912 126 S HN 0.949 nan 8.310 nan 0.000 0.541 127 H N 1.445 120.641 119.070 0.210 0.000 2.518 127 H HA 0.035 4.586 4.556 -0.008 0.000 0.289 127 H C 1.120 176.515 175.328 0.113 0.000 1.051 127 H CA 1.299 57.437 56.048 0.151 0.000 1.280 127 H CB -0.712 29.148 29.762 0.162 0.000 1.380 127 H HN 0.608 nan 8.280 nan 0.000 0.566 128 L N -0.642 120.506 121.223 -0.126 0.000 2.200 128 L HA 0.170 4.505 4.340 -0.009 0.000 0.200 128 L C 1.320 178.165 176.870 -0.042 0.000 1.072 128 L CA 0.691 55.414 54.840 -0.195 0.000 0.787 128 L CB -0.058 41.863 42.059 -0.230 0.000 0.957 128 L HN 0.121 nan 8.230 nan 0.000 0.459 129 D N -0.968 119.441 120.400 0.015 0.000 2.535 129 D HA 0.342 4.977 4.640 -0.009 0.000 0.240 129 D C 0.758 177.092 176.300 0.056 0.000 1.200 129 D CA 0.221 54.240 54.000 0.033 0.000 1.088 129 D CB 1.070 41.893 40.800 0.037 0.000 1.197 129 D HN -0.039 nan 8.370 nan 0.000 0.620 130 G N -0.840 107.989 108.800 0.048 0.000 3.274 130 G HA2 0.168 4.123 3.960 -0.009 0.000 0.250 130 G HA3 0.168 4.123 3.960 -0.009 0.000 0.250 130 G C -0.230 174.693 174.900 0.037 0.000 1.024 130 G CA 0.101 45.230 45.100 0.048 0.000 0.840 130 G HN 0.378 nan 8.290 nan 0.000 0.522 131 S N 0.196 115.924 115.700 0.047 0.000 2.558 131 S HA 0.494 4.959 4.470 -0.009 0.000 0.291 131 S C 0.635 175.214 174.600 -0.035 0.000 1.306 131 S CA 0.048 58.244 58.200 -0.006 0.000 1.056 131 S CB 0.742 63.974 63.200 0.052 0.000 0.836 131 S HN 0.796 nan 8.310 nan 0.000 0.504 132 R N 1.800 122.170 120.500 -0.217 0.000 2.410 132 R HA 0.590 4.925 4.340 -0.009 0.000 0.288 132 R C -0.146 175.788 176.300 -0.609 0.000 1.051 132 R CA -0.445 55.488 56.100 -0.278 0.000 1.021 132 R CB -0.003 30.174 30.300 -0.205 0.000 1.032 132 R HN 0.906 nan 8.270 nan 0.000 0.481 133 H N 1.043 119.785 119.070 -0.546 0.000 3.016 133 H HA 0.553 5.104 4.556 -0.009 0.000 0.362 133 H C -1.008 173.950 175.328 -0.616 0.000 1.233 133 H CA -0.790 54.833 56.048 -0.709 0.000 1.124 133 H CB 2.155 31.193 29.762 -1.206 0.000 1.850 133 H HN 0.528 nan 8.280 nan 0.000 0.549 134 M N 2.360 121.869 119.600 -0.153 0.000 2.457 134 M HA 0.342 4.817 4.480 -0.009 0.000 0.300 134 M C -1.867 174.507 176.300 0.122 0.000 1.141 134 M CA -0.918 54.389 55.300 0.011 0.000 0.901 134 M CB 2.187 34.763 32.600 -0.040 0.000 1.687 134 M HN 0.425 nan 8.290 nan 0.000 0.449 135 L N 3.822 125.124 121.223 0.131 0.000 2.541 135 L HA 0.540 4.874 4.340 -0.009 0.000 0.266 135 L C -0.745 175.873 176.870 -0.420 0.000 0.966 135 L CA 0.088 54.877 54.840 -0.085 0.000 0.871 135 L CB 1.803 43.920 42.059 0.096 0.000 1.232 135 L HN 0.823 nan 8.230 nan 0.000 0.408 136 S N 3.637 118.957 115.700 -0.634 0.000 2.689 136 S HA 0.760 5.225 4.470 -0.009 0.000 0.306 136 S C -2.320 171.649 174.600 -1.052 0.000 1.104 136 S CA -1.435 56.289 58.200 -0.792 0.000 0.973 136 S CB 1.699 64.649 63.200 -0.417 0.000 1.121 136 S HN 0.381 nan 8.310 nan 0.000 0.523 137 P HA -0.134 nan 4.420 nan 0.000 0.216 137 P C 0.976 178.130 177.300 -0.244 0.000 1.157 137 P CA 1.528 64.403 63.100 -0.375 0.000 0.880 137 P CB -0.031 31.551 31.700 -0.197 0.000 0.791 138 E N -1.148 118.919 120.200 -0.222 0.000 2.077 138 E HA -0.191 4.153 4.350 -0.009 0.000 0.193 138 E C 2.164 178.686 176.600 -0.130 0.000 0.989 138 E CA 1.073 57.398 56.400 -0.126 0.000 0.800 138 E CB -0.531 29.108 29.700 -0.102 0.000 0.746 138 E HN 0.016 nan 8.360 nan 0.000 0.452 139 R N 0.309 120.689 120.500 -0.199 0.000 2.090 139 R HA 0.037 4.372 4.340 -0.009 0.000 0.228 139 R C 2.222 178.442 176.300 -0.133 0.000 1.110 139 R CA 1.538 57.550 56.100 -0.147 0.000 0.973 139 R CB -0.806 29.401 30.300 -0.154 0.000 0.869 139 R HN 0.134 nan 8.270 nan 0.000 0.440 140 S N -0.193 115.363 115.700 -0.239 0.000 2.368 140 S HA -0.046 4.418 4.470 -0.009 0.000 0.225 140 S C 1.788 176.391 174.600 0.004 0.000 1.030 140 S CA 1.227 59.350 58.200 -0.129 0.000 0.999 140 S CB -0.209 62.876 63.200 -0.191 0.000 0.844 140 S HN 0.315 nan 8.310 nan 0.000 0.459 141 I N 1.828 122.407 120.570 0.015 0.000 2.315 141 I HA -0.067 4.098 4.170 -0.009 0.000 0.248 141 I C 2.536 178.708 176.117 0.092 0.000 1.117 141 I CA 1.306 62.665 61.300 0.098 0.000 1.404 141 I CB -1.561 36.513 38.000 0.123 0.000 1.071 141 I HN 0.526 nan 8.210 nan 0.000 0.419 142 E N 1.234 121.459 120.200 0.042 0.000 2.051 142 E HA -0.211 4.133 4.350 -0.009 0.000 0.192 142 E C 2.405 179.060 176.600 0.091 0.000 0.991 142 E CA 1.261 57.698 56.400 0.062 0.000 0.799 142 E CB -0.004 29.705 29.700 0.015 0.000 0.748 142 E HN 0.418 nan 8.360 nan 0.000 0.449 143 I N 0.873 121.471 120.570 0.047 0.000 2.226 143 I HA -0.304 3.861 4.170 -0.009 0.000 0.245 143 I C 2.588 178.735 176.117 0.050 0.000 1.100 143 I CA 1.233 62.555 61.300 0.037 0.000 1.374 143 I CB -0.253 37.761 38.000 0.024 0.000 1.057 143 I HN 0.197 nan 8.210 nan 0.000 0.413 144 Q N -0.460 119.388 119.800 0.080 0.000 2.124 144 Q HA -0.288 4.047 4.340 -0.009 0.000 0.202 144 Q C 2.115 178.175 176.000 0.099 0.000 0.977 144 Q CA 1.868 57.724 55.803 0.090 0.000 0.850 144 Q CB -0.347 28.462 28.738 0.118 0.000 0.901 144 Q HN 0.588 nan 8.270 nan 0.000 0.429 145 H N 0.794 119.882 119.070 0.031 0.000 2.326 145 H HA -0.067 4.484 4.556 -0.009 0.000 0.301 145 H C 1.819 177.151 175.328 0.007 0.000 1.081 145 H CA 1.466 57.520 56.048 0.009 0.000 1.334 145 H CB -0.229 29.519 29.762 -0.023 0.000 1.385 145 H HN 0.110 nan 8.280 nan 0.000 0.504 146 L N -0.106 121.020 121.223 -0.161 0.000 2.079 146 L HA -0.187 4.148 4.340 -0.009 0.000 0.210 146 L C 2.380 179.154 176.870 -0.160 0.000 1.081 146 L CA 1.166 55.887 54.840 -0.198 0.000 0.752 146 L CB -0.360 41.662 42.059 -0.061 0.000 0.896 146 L HN 0.341 nan 8.230 nan 0.000 0.433 147 L N -0.687 120.485 121.223 -0.086 0.000 2.291 147 L HA 0.039 4.374 4.340 -0.009 0.000 0.214 147 L C 1.419 178.283 176.870 -0.011 0.000 1.120 147 L CA 0.694 55.505 54.840 -0.050 0.000 0.799 147 L CB -0.552 41.496 42.059 -0.019 0.000 0.925 147 L HN 0.493 nan 8.230 nan 0.000 0.446 148 G N 0.299 109.084 108.800 -0.025 0.000 2.165 148 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.226 148 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.226 148 G C 0.298 175.307 174.900 0.181 0.000 1.035 148 G CA 0.281 45.413 45.100 0.053 0.000 0.744 148 G HN 0.301 nan 8.290 nan 0.000 0.501 149 S N -0.472 115.302 115.700 0.124 0.000 2.558 149 S HA 0.267 4.732 4.470 -0.009 0.000 0.288 149 S C 1.434 176.140 174.600 0.177 0.000 1.318 149 S CA 0.774 59.058 58.200 0.140 0.000 1.056 149 S CB 0.458 63.713 63.200 0.092 0.000 0.853 149 S HN 0.299 nan 8.310 nan 0.000 0.505 150 D N 3.021 123.532 120.400 0.186 0.000 2.201 150 D HA 0.126 4.761 4.640 -0.009 0.000 0.209 150 D C 0.236 176.599 176.300 0.105 0.000 0.961 150 D CA 0.992 55.087 54.000 0.159 0.000 0.861 150 D CB 0.177 41.083 40.800 0.177 0.000 0.997 150 D HN 0.511 nan 8.370 nan 0.000 0.486 151 I N 2.005 122.577 120.570 0.003 0.000 2.382 151 I HA 0.157 4.322 4.170 -0.009 0.000 0.286 151 I C -0.529 175.510 176.117 -0.131 0.000 1.002 151 I CA -0.627 60.578 61.300 -0.158 0.000 1.135 151 I CB 2.498 40.230 38.000 -0.446 0.000 1.288 151 I HN -0.356 nan 8.210 nan 0.000 0.448 152 V N 6.765 126.652 119.914 -0.046 0.000 2.439 152 V HA 0.390 4.505 4.120 -0.009 0.000 0.282 152 V C 0.369 176.451 176.094 -0.020 0.000 1.039 152 V CA -0.513 61.811 62.300 0.041 0.000 0.913 152 V CB 1.525 33.482 31.823 0.224 0.000 0.983 152 V HN 0.574 nan 8.190 nan 0.000 0.460 153 M N 3.658 123.272 119.600 0.024 0.000 2.209 153 M HA 0.507 4.981 4.480 -0.009 0.000 0.355 153 M C 0.350 176.700 176.300 0.082 0.000 1.171 153 M CA -0.497 54.827 55.300 0.041 0.000 1.069 153 M CB 1.225 33.861 32.600 0.060 0.000 1.622 153 M HN 0.738 nan 8.290 nan 0.000 0.459 154 A N 2.972 125.819 122.820 0.044 0.000 2.520 154 A HA 0.164 4.478 4.320 -0.009 0.000 0.235 154 A C -0.478 177.208 177.584 0.168 0.000 1.065 154 A CA -0.027 52.071 52.037 0.102 0.000 0.764 154 A CB -0.120 18.875 19.000 -0.008 0.000 1.002 154 A HN 0.678 nan 8.150 nan 0.000 0.502 155 F N 2.884 122.885 119.950 0.085 0.000 2.445 155 F HA 0.418 4.940 4.527 -0.008 0.000 0.359 155 F C 0.237 176.200 175.800 0.272 0.000 1.101 155 F CA -0.496 57.568 58.000 0.107 0.000 1.177 155 F CB 0.600 39.597 39.000 -0.004 0.000 1.110 155 F HN 0.736 nan 8.300 nan 0.000 0.522 156 D N 3.379 123.668 120.400 -0.185 0.000 2.585 156 D HA 0.244 4.879 4.640 -0.009 0.000 0.254 156 D C -1.470 174.765 176.300 -0.108 0.000 1.067 156 D CA -0.821 53.181 54.000 0.002 0.000 1.090 156 D CB 1.179 41.952 40.800 -0.046 0.000 1.408 156 D HN 0.562 nan 8.370 nan 0.000 0.554 157 E N -0.078 120.060 120.200 -0.104 0.000 2.149 157 E HA 0.410 4.755 4.350 -0.009 0.000 0.255 157 E C -0.797 175.736 176.600 -0.112 0.000 0.888 157 E CA -0.742 55.572 56.400 -0.143 0.000 0.742 157 E CB 0.516 30.021 29.700 -0.324 0.000 1.164 157 E HN 0.474 nan 8.360 nan 0.000 0.422 158 C N 2.605 121.860 119.300 -0.076 0.000 2.595 158 C HA 0.400 4.855 4.460 -0.009 0.000 0.384 158 C C 0.518 175.490 174.990 -0.030 0.000 1.289 158 C CA -0.591 58.406 59.018 -0.034 0.000 2.372 158 C CB 0.576 28.331 27.740 0.026 0.000 2.593 158 C HN 0.616 nan 8.230 nan 0.000 0.639 159 T N 2.822 117.376 114.554 -0.000 0.000 2.772 159 T HA 0.383 4.728 4.350 -0.009 0.000 0.288 159 T C -2.321 172.408 174.700 0.048 0.000 0.994 159 T CA -0.448 61.663 62.100 0.018 0.000 0.951 159 T CB 0.786 69.679 68.868 0.042 0.000 0.933 159 T HN 0.524 nan 8.240 nan 0.000 0.447 160 P HA 0.086 nan 4.420 nan 0.000 0.267 160 P C -1.236 176.129 177.300 0.108 0.000 1.201 160 P CA -0.297 62.834 63.100 0.052 0.000 0.775 160 P CB 0.329 32.036 31.700 0.012 0.000 0.854 161 Y N 3.043 123.341 120.300 -0.002 0.000 2.364 161 Y HA 0.476 5.020 4.550 -0.010 0.000 0.340 161 Y C -2.099 173.800 175.900 -0.001 0.000 0.975 161 Y CA -2.286 55.811 58.100 -0.005 0.000 1.089 161 Y CB 0.862 39.312 38.460 -0.017 0.000 1.192 161 Y HN 0.350 nan 8.280 nan 0.000 0.454 162 P HA 0.646 nan 4.420 nan 0.000 0.278 162 P C -1.780 175.367 177.300 -0.256 0.000 1.266 162 P CA -0.597 61.941 63.100 -0.937 0.000 0.807 162 P CB 1.629 32.809 31.700 -0.867 0.000 1.094 163 A N -0.010 122.761 122.820 -0.081 0.000 2.393 163 A HA 0.544 4.859 4.320 -0.009 0.000 0.306 163 A C -0.039 177.652 177.584 0.179 0.000 1.050 163 A CA -0.585 51.496 52.037 0.072 0.000 0.724 163 A CB 1.287 20.373 19.000 0.144 0.000 1.248 163 A HN 0.549 nan 8.150 nan 0.000 0.424 164 T N 2.147 116.750 114.554 0.081 0.000 2.898 164 T HA 0.360 4.705 4.350 -0.009 0.000 0.301 164 T C -1.474 173.204 174.700 -0.037 0.000 1.049 164 T CA -1.211 60.917 62.100 0.047 0.000 1.095 164 T CB 0.583 69.441 68.868 -0.016 0.000 0.976 164 T HN 0.383 nan 8.240 nan 0.000 0.539 165 P HA -0.102 nan 4.420 nan 0.000 0.216 165 P C 1.694 178.821 177.300 -0.289 0.000 1.150 165 P CA 0.933 63.652 63.100 -0.635 0.000 0.843 165 P CB 0.018 31.311 31.700 -0.678 0.000 0.787 166 S N -0.805 114.791 115.700 -0.174 0.000 2.368 166 S HA -0.158 4.307 4.470 -0.009 0.000 0.225 166 S C 2.025 176.579 174.600 -0.077 0.000 1.030 166 S CA 1.085 59.218 58.200 -0.113 0.000 0.999 166 S CB -0.502 62.649 63.200 -0.082 0.000 0.844 166 S HN -0.006 nan 8.310 nan 0.000 0.459 167 R N 0.493 120.961 120.500 -0.053 0.000 2.073 167 R HA 0.104 4.439 4.340 -0.009 0.000 0.229 167 R C 2.716 179.010 176.300 -0.010 0.000 1.120 167 R CA 1.139 57.223 56.100 -0.028 0.000 0.967 167 R CB -0.610 29.683 30.300 -0.013 0.000 0.862 167 R HN 0.524 nan 8.270 nan 0.000 0.436 168 A N 1.317 124.154 122.820 0.028 0.000 1.902 168 A HA -0.121 4.194 4.320 -0.009 0.000 0.217 168 A C 2.349 179.950 177.584 0.028 0.000 1.181 168 A CA 1.707 53.797 52.037 0.088 0.000 0.623 168 A CB -0.568 18.605 19.000 0.287 0.000 0.818 168 A HN 0.394 nan 8.150 nan 0.000 0.443 169 A N -0.511 122.291 122.820 -0.030 0.000 1.858 169 A HA -0.076 4.238 4.320 -0.009 0.000 0.216 169 A C 2.450 180.001 177.584 -0.054 0.000 1.190 169 A CA 2.075 54.084 52.037 -0.046 0.000 0.617 169 A CB -1.030 17.922 19.000 -0.079 0.000 0.827 169 A HN 0.452 nan 8.150 nan 0.000 0.443 170 S N -0.381 115.282 115.700 -0.062 0.000 2.374 170 S HA -0.180 4.284 4.470 -0.009 0.000 0.227 170 S C 2.343 176.878 174.600 -0.108 0.000 1.037 170 S CA 1.667 59.821 58.200 -0.076 0.000 1.024 170 S CB -0.399 62.760 63.200 -0.068 0.000 0.861 170 S HN 0.696 nan 8.310 nan 0.000 0.456 171 S N 0.856 116.499 115.700 -0.096 0.000 2.371 171 S HA -0.007 4.458 4.470 -0.009 0.000 0.224 171 S C 1.958 176.473 174.600 -0.141 0.000 1.029 171 S CA 1.022 59.142 58.200 -0.134 0.000 0.978 171 S CB -0.362 62.787 63.200 -0.085 0.000 0.833 171 S HN 0.434 nan 8.310 nan 0.000 0.466 172 M N 1.363 120.917 119.600 -0.077 0.000 2.117 172 M HA -0.103 4.371 4.480 -0.009 0.000 0.262 172 M C 1.736 177.986 176.300 -0.084 0.000 1.065 172 M CA 1.855 57.118 55.300 -0.061 0.000 1.114 172 M CB -1.000 31.593 32.600 -0.011 0.000 1.361 172 M HN 0.392 nan 8.290 nan 0.000 0.408 173 E N -0.304 119.843 120.200 -0.088 0.000 2.077 173 E HA -0.241 4.103 4.350 -0.009 0.000 0.193 173 E C 2.136 178.651 176.600 -0.141 0.000 0.989 173 E CA 1.517 57.866 56.400 -0.085 0.000 0.800 173 E CB -0.244 29.414 29.700 -0.071 0.000 0.746 173 E HN 0.526 nan 8.360 nan 0.000 0.452 174 R N 0.552 120.905 120.500 -0.246 0.000 2.075 174 R HA -0.099 4.235 4.340 -0.009 0.000 0.232 174 R C 2.277 178.245 176.300 -0.554 0.000 1.126 174 R CA 1.632 57.451 56.100 -0.469 0.000 0.963 174 R CB -0.096 29.815 30.300 -0.649 0.000 0.858 174 R HN -0.024 nan 8.270 nan 0.000 0.435 175 S N 0.394 115.874 115.700 -0.366 0.000 2.383 175 S HA -0.133 4.332 4.470 -0.009 0.000 0.229 175 S C 1.832 176.427 174.600 -0.008 0.000 1.030 175 S CA 1.430 59.527 58.200 -0.173 0.000 1.002 175 S CB -0.079 63.054 63.200 -0.112 0.000 0.829 175 S HN 0.306 nan 8.310 nan 0.000 0.467 176 M N 1.011 120.601 119.600 -0.016 0.000 2.200 176 M HA 0.052 4.527 4.480 -0.009 0.000 0.265 176 M C 2.048 178.416 176.300 0.113 0.000 1.066 176 M CA 1.210 56.548 55.300 0.063 0.000 1.127 176 M CB -1.221 31.405 32.600 0.043 0.000 1.379 176 M HN 0.248 nan 8.290 nan 0.000 0.420 177 R N -0.925 119.617 120.500 0.069 0.000 2.091 177 R HA -0.200 4.135 4.340 -0.009 0.000 0.238 177 R C 2.063 178.565 176.300 0.337 0.000 1.136 177 R CA 1.505 57.695 56.100 0.150 0.000 0.959 177 R CB -0.307 30.046 30.300 0.087 0.000 0.856 177 R HN 0.387 nan 8.270 nan 0.000 0.437 178 W N 0.270 121.634 121.300 0.106 0.000 2.467 178 W HA 0.099 4.755 4.660 -0.007 0.000 0.275 178 W C 2.304 178.919 176.519 0.159 0.000 1.239 178 W CA 0.317 57.749 57.345 0.145 0.000 1.266 178 W CB -0.750 28.813 29.460 0.171 0.000 1.112 178 W HN 0.176 nan 8.180 nan 0.000 0.576 179 A N 0.306 123.348 122.820 0.370 0.000 1.898 179 A HA -0.211 4.104 4.320 -0.009 0.000 0.216 179 A C 2.039 179.852 177.584 0.381 0.000 1.181 179 A CA 2.163 54.403 52.037 0.337 0.000 0.620 179 A CB -0.597 18.563 19.000 0.266 0.000 0.819 179 A HN 0.111 nan 8.150 nan 0.000 0.442 180 K N 0.151 120.722 120.400 0.284 0.000 2.057 180 K HA -0.071 4.244 4.320 -0.009 0.000 0.207 180 K C 2.084 178.784 176.600 0.167 0.000 1.049 180 K CA 1.637 58.038 56.287 0.191 0.000 0.931 180 K CB -0.319 32.269 32.500 0.147 0.000 0.714 180 K HN 0.444 nan 8.250 nan 0.000 0.440 181 R N -0.210 120.407 120.500 0.195 0.000 2.120 181 R HA -0.038 4.297 4.340 -0.009 0.000 0.234 181 R C 2.379 178.760 176.300 0.135 0.000 1.123 181 R CA 1.484 57.670 56.100 0.144 0.000 0.975 181 R CB -0.250 30.131 30.300 0.135 0.000 0.866 181 R HN 0.140 nan 8.270 nan 0.000 0.446 182 S N 0.457 116.271 115.700 0.191 0.000 2.355 182 S HA -0.156 4.309 4.470 -0.009 0.000 0.222 182 S C 1.797 176.517 174.600 0.200 0.000 1.031 182 S CA 1.338 59.658 58.200 0.201 0.000 0.993 182 S CB -0.180 63.173 63.200 0.254 0.000 0.859 182 S HN 0.224 nan 8.310 nan 0.000 0.453 183 R N 1.837 122.445 120.500 0.180 0.000 2.094 183 R HA -0.131 4.204 4.340 -0.009 0.000 0.239 183 R C 1.466 177.824 176.300 0.096 0.000 1.137 183 R CA 2.101 58.230 56.100 0.049 0.000 0.943 183 R CB -0.726 29.506 30.300 -0.114 0.000 0.850 183 R HN 0.234 nan 8.270 nan 0.000 0.433 184 D N -0.221 120.230 120.400 0.085 0.000 2.149 184 D HA -0.032 4.603 4.640 -0.009 0.000 0.201 184 D C 1.732 178.080 176.300 0.079 0.000 0.972 184 D CA 1.547 55.588 54.000 0.069 0.000 0.835 184 D CB -0.401 40.430 40.800 0.052 0.000 0.966 184 D HN 0.401 nan 8.370 nan 0.000 0.476 185 A N 0.461 123.336 122.820 0.092 0.000 1.902 185 A HA -0.179 4.136 4.320 -0.009 0.000 0.217 185 A C 2.110 179.745 177.584 0.086 0.000 1.181 185 A CA 1.049 53.126 52.037 0.066 0.000 0.623 185 A CB -1.013 18.022 19.000 0.058 0.000 0.818 185 A HN 0.261 nan 8.150 nan 0.000 0.443 186 F N 1.235 121.183 119.950 -0.004 0.000 2.102 186 F HA -0.181 4.342 4.527 -0.007 0.000 0.298 186 F C 1.714 177.496 175.800 -0.029 0.000 1.105 186 F CA 2.170 60.165 58.000 -0.008 0.000 1.239 186 F CB -0.185 38.831 39.000 0.026 0.000 0.991 186 F HN 0.227 nan 8.300 nan 0.000 0.474 187 D N -0.388 120.145 120.400 0.221 0.000 2.219 187 D HA -0.134 4.501 4.640 -0.009 0.000 0.205 187 D C 2.376 178.665 176.300 -0.019 0.000 0.970 187 D CA 1.490 55.552 54.000 0.102 0.000 0.851 187 D CB -0.431 40.431 40.800 0.104 0.000 0.943 187 D HN 0.408 nan 8.370 nan 0.000 0.488 188 S N -0.563 115.120 115.700 -0.028 0.000 2.593 188 S HA -0.002 4.463 4.470 -0.009 0.000 0.217 188 S C 0.968 175.508 174.600 -0.101 0.000 0.966 188 S CA -0.354 57.816 58.200 -0.051 0.000 0.914 188 S CB 0.162 63.343 63.200 -0.030 0.000 0.776 188 S HN 0.026 nan 8.310 nan 0.000 0.523 189 R N 0.750 121.150 120.500 -0.167 0.000 2.287 189 R HA 0.480 4.815 4.340 -0.009 0.000 0.316 189 R C 1.302 177.449 176.300 -0.256 0.000 1.050 189 R CA 0.272 56.225 56.100 -0.245 0.000 0.983 189 R CB 0.331 30.413 30.300 -0.364 0.000 1.140 189 R HN 0.224 nan 8.270 nan 0.000 0.528 190 K N 2.847 123.145 120.400 -0.171 0.000 2.044 190 K HA -0.235 4.080 4.320 -0.009 0.000 0.210 190 K C 1.512 178.031 176.600 -0.135 0.000 1.049 190 K CA 2.019 58.229 56.287 -0.128 0.000 0.927 190 K CB -0.640 31.813 32.500 -0.078 0.000 0.713 190 K HN 0.788 nan 8.250 nan 0.000 0.443 191 E N -0.240 119.884 120.200 -0.127 0.000 2.150 191 E HA -0.245 4.100 4.350 -0.009 0.000 0.193 191 E C 2.347 178.889 176.600 -0.096 0.000 0.985 191 E CA 1.384 57.743 56.400 -0.068 0.000 0.814 191 E CB 0.028 29.733 29.700 0.009 0.000 0.752 191 E HN 0.752 nan 8.360 nan 0.000 0.466 192 Q N -0.111 119.551 119.800 -0.231 0.000 2.062 192 Q HA -0.081 4.254 4.340 -0.009 0.000 0.196 192 Q C 2.079 177.750 176.000 -0.549 0.000 0.967 192 Q CA 1.200 56.804 55.803 -0.331 0.000 0.832 192 Q CB -0.144 28.304 28.738 -0.484 0.000 0.899 192 Q HN 0.287 nan 8.270 nan 0.000 0.442 193 A N 0.829 123.292 122.820 -0.596 0.000 1.940 193 A HA -0.230 4.085 4.320 -0.009 0.000 0.219 193 A C 1.696 179.231 177.584 -0.082 0.000 1.176 193 A CA 1.802 53.608 52.037 -0.386 0.000 0.631 193 A CB -0.451 18.432 19.000 -0.195 0.000 0.814 193 A HN 0.540 nan 8.150 nan 0.000 0.446 194 E N -1.010 119.144 120.200 -0.077 0.000 2.299 194 E HA -0.008 4.336 4.350 -0.009 0.000 0.193 194 E C 1.008 177.628 176.600 0.033 0.000 0.998 194 E CA 0.513 56.913 56.400 -0.001 0.000 0.851 194 E CB 0.083 29.776 29.700 -0.011 0.000 0.795 194 E HN 0.579 nan 8.360 nan 0.000 0.492 195 N N -0.557 118.157 118.700 0.023 0.000 2.317 195 N HA 0.135 4.870 4.740 -0.009 0.000 0.199 195 N C -0.048 175.526 175.510 0.108 0.000 1.145 195 N CA 0.163 53.247 53.050 0.057 0.000 0.882 195 N CB 1.215 39.721 38.487 0.032 0.000 1.113 195 N HN -0.043 nan 8.380 nan 0.000 0.486 196 A N 0.511 123.414 122.820 0.139 0.000 2.309 196 A HA 0.875 5.190 4.320 -0.009 0.000 0.317 196 A C -0.684 177.132 177.584 0.387 0.000 1.134 196 A CA -0.433 51.750 52.037 0.243 0.000 0.866 196 A CB 1.270 20.419 19.000 0.248 0.000 1.329 196 A HN 0.102 nan 8.150 nan 0.000 0.477 197 A N -0.706 122.286 122.820 0.288 0.000 2.354 197 A HA 0.747 5.061 4.320 -0.009 0.000 0.321 197 A C -1.311 176.200 177.584 -0.123 0.000 1.125 197 A CA -0.455 51.613 52.037 0.052 0.000 0.799 197 A CB 1.227 20.108 19.000 -0.197 0.000 1.293 197 A HN 1.518 nan 8.150 nan 0.000 0.452 198 L N 1.102 122.093 121.223 -0.386 0.000 2.376 198 L HA 0.758 5.093 4.340 -0.009 0.000 0.275 198 L C -1.865 175.051 176.870 0.077 0.000 0.987 198 L CA -0.306 54.291 54.840 -0.406 0.000 0.828 198 L CB 1.088 42.513 42.059 -1.056 0.000 1.249 198 L HN 0.518 nan 8.230 nan 0.000 0.409 199 F N 2.623 122.427 119.950 -0.244 0.000 2.422 199 F HA 0.762 5.286 4.527 -0.006 0.000 0.333 199 F C 0.986 176.435 175.800 -0.584 0.000 1.095 199 F CA -1.073 56.728 58.000 -0.331 0.000 1.038 199 F CB 1.859 40.739 39.000 -0.199 0.000 1.156 199 F HN 0.561 nan 8.300 nan 0.000 0.483 200 G N 2.659 110.853 108.800 -1.010 0.000 2.437 200 G HA2 0.645 4.600 3.960 -0.009 0.000 0.319 200 G HA3 0.645 4.600 3.960 -0.009 0.000 0.319 200 G C -1.004 173.591 174.900 -0.508 0.000 1.158 200 G CA -0.615 43.701 45.100 -1.307 0.000 0.899 200 G HN 0.518 nan 8.290 nan 0.000 0.502 201 I N 0.686 121.061 120.570 -0.325 0.000 2.389 201 I HA 0.228 4.393 4.170 -0.009 0.000 0.288 201 I C 0.228 176.281 176.117 -0.107 0.000 0.999 201 I CA -0.547 60.653 61.300 -0.167 0.000 1.129 201 I CB 2.002 39.922 38.000 -0.135 0.000 1.288 201 I HN 0.390 nan 8.210 nan 0.000 0.444 202 Q N 6.095 125.852 119.800 -0.072 0.000 2.296 202 Q HA 0.178 4.513 4.340 -0.009 0.000 0.262 202 Q C -0.765 175.206 176.000 -0.049 0.000 0.981 202 Q CA -0.180 55.597 55.803 -0.043 0.000 0.905 202 Q CB 1.003 29.719 28.738 -0.037 0.000 1.186 202 Q HN 0.528 nan 8.270 nan 0.000 0.399 203 Q N 1.288 121.072 119.800 -0.027 0.000 2.699 203 Q HA 0.556 4.891 4.340 -0.009 0.000 0.240 203 Q C 0.263 176.281 176.000 0.029 0.000 1.033 203 Q CA 0.050 55.846 55.803 -0.011 0.000 0.938 203 Q CB 1.627 30.350 28.738 -0.024 0.000 1.312 203 Q HN 0.963 nan 8.270 nan 0.000 0.507 204 G N -0.474 108.362 108.800 0.060 0.000 2.198 204 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.156 204 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.156 204 G C 0.362 175.373 174.900 0.185 0.000 1.012 204 G CA 0.781 45.960 45.100 0.132 0.000 0.692 204 G HN 0.741 nan 8.290 nan 0.000 0.492 205 S N -2.125 113.637 115.700 0.103 0.000 3.736 205 S HA -0.361 4.104 4.470 -0.009 0.000 0.627 205 S C 1.814 176.357 174.600 -0.094 0.000 2.426 205 S CA 3.329 61.548 58.200 0.032 0.000 4.022 205 S CB -1.202 62.070 63.200 0.119 0.000 0.237 205 S HN 2.015 nan 8.310 nan 0.000 0.967 206 V N -0.080 119.593 119.914 -0.401 0.000 3.421 206 V HA 0.531 4.646 4.120 -0.009 0.000 0.316 206 V C 0.169 176.097 176.094 -0.276 0.000 1.347 206 V CA 0.256 62.356 62.300 -0.332 0.000 1.183 206 V CB -0.873 30.758 31.823 -0.320 0.000 1.092 206 V HN 0.453 nan 8.190 nan 0.000 0.433 207 F N 1.176 121.233 119.950 0.179 0.000 2.391 207 F HA 0.494 5.012 4.527 -0.014 0.000 0.359 207 F C 1.535 177.359 175.800 0.039 0.000 1.122 207 F CA -0.877 57.177 58.000 0.090 0.000 1.120 207 F CB 1.452 40.474 39.000 0.037 0.000 1.142 207 F HN 0.133 nan 8.300 nan 0.000 0.483 208 E N 2.875 123.034 120.200 -0.069 0.000 2.077 208 E HA -0.255 4.090 4.350 -0.009 0.000 0.193 208 E C 1.875 178.395 176.600 -0.134 0.000 0.989 208 E CA 1.761 57.887 56.400 -0.457 0.000 0.800 208 E CB 0.081 29.118 29.700 -1.105 0.000 0.746 208 E HN 0.735 nan 8.360 nan 0.000 0.452 209 N N 1.142 119.802 118.700 -0.066 0.000 2.166 209 N HA -0.213 4.522 4.740 -0.009 0.000 0.186 209 N C 2.035 177.552 175.510 0.012 0.000 1.019 209 N CA 1.321 54.350 53.050 -0.034 0.000 0.856 209 N CB -0.722 37.742 38.487 -0.038 0.000 0.993 209 N HN 0.308 nan 8.380 nan 0.000 0.426 210 L N -0.075 121.188 121.223 0.067 0.000 2.072 210 L HA 0.040 4.375 4.340 -0.009 0.000 0.205 210 L C 2.817 179.736 176.870 0.081 0.000 1.079 210 L CA 0.719 55.606 54.840 0.079 0.000 0.752 210 L CB -0.288 41.853 42.059 0.137 0.000 0.906 210 L HN 0.083 nan 8.230 nan 0.000 0.436 211 R N 0.087 120.658 120.500 0.118 0.000 2.091 211 R HA -0.216 4.118 4.340 -0.009 0.000 0.238 211 R C 2.193 178.531 176.300 0.063 0.000 1.136 211 R CA 1.480 57.647 56.100 0.112 0.000 0.959 211 R CB -0.500 29.934 30.300 0.223 0.000 0.856 211 R HN 0.332 nan 8.270 nan 0.000 0.437 212 Q N 1.210 121.036 119.800 0.044 0.000 2.050 212 Q HA -0.160 4.175 4.340 -0.009 0.000 0.202 212 Q C 1.982 177.987 176.000 0.008 0.000 0.980 212 Q CA 1.769 57.580 55.803 0.014 0.000 0.840 212 Q CB -0.078 28.655 28.738 -0.009 0.000 0.898 212 Q HN 0.382 nan 8.270 nan 0.000 0.424 213 Q N -0.865 118.941 119.800 0.011 0.000 2.124 213 Q HA -0.134 4.201 4.340 -0.009 0.000 0.202 213 Q C 2.184 178.195 176.000 0.018 0.000 0.977 213 Q CA 1.443 57.252 55.803 0.010 0.000 0.850 213 Q CB -0.224 28.517 28.738 0.005 0.000 0.901 213 Q HN 0.356 nan 8.270 nan 0.000 0.429 214 S N 0.140 115.853 115.700 0.022 0.000 2.355 214 S HA -0.120 4.345 4.470 -0.009 0.000 0.222 214 S C 2.023 176.640 174.600 0.029 0.000 1.031 214 S CA 0.975 59.190 58.200 0.025 0.000 0.993 214 S CB -0.223 62.990 63.200 0.021 0.000 0.859 214 S HN 0.446 nan 8.310 nan 0.000 0.453 215 A N 1.698 124.522 122.820 0.006 0.000 1.883 215 A HA -0.159 4.156 4.320 -0.009 0.000 0.217 215 A C 1.873 179.449 177.584 -0.014 0.000 1.186 215 A CA 2.127 54.146 52.037 -0.029 0.000 0.624 215 A CB -1.130 17.830 19.000 -0.067 0.000 0.822 215 A HN 0.576 nan 8.150 nan 0.000 0.444 216 D N 0.058 120.458 120.400 -0.000 0.000 2.104 216 D HA -0.096 4.539 4.640 -0.009 0.000 0.194 216 D C 2.229 178.558 176.300 0.047 0.000 0.994 216 D CA 1.692 55.700 54.000 0.013 0.000 0.830 216 D CB -0.534 40.272 40.800 0.010 0.000 0.959 216 D HN 0.446 nan 8.370 nan 0.000 0.452 217 A N 0.517 123.374 122.820 0.061 0.000 1.902 217 A HA -0.109 4.206 4.320 -0.009 0.000 0.217 217 A C 2.409 180.091 177.584 0.164 0.000 1.181 217 A CA 0.918 53.010 52.037 0.091 0.000 0.623 217 A CB -0.744 18.304 19.000 0.081 0.000 0.818 217 A HN 0.208 nan 8.150 nan 0.000 0.443 218 L N -0.899 120.442 121.223 0.197 0.000 2.056 218 L HA -0.157 4.178 4.340 -0.009 0.000 0.207 218 L C 3.067 180.212 176.870 0.459 0.000 1.078 218 L CA 0.992 56.070 54.840 0.396 0.000 0.749 218 L CB -0.526 41.752 42.059 0.365 0.000 0.901 218 L HN 0.431 nan 8.230 nan 0.000 0.433 219 A N 0.034 122.995 122.820 0.235 0.000 1.930 219 A HA -0.237 4.078 4.320 -0.009 0.000 0.217 219 A C 2.181 179.847 177.584 0.136 0.000 1.175 219 A CA 1.782 53.918 52.037 0.164 0.000 0.627 219 A CB -0.391 18.608 19.000 -0.002 0.000 0.815 219 A HN 0.416 nan 8.150 nan 0.000 0.443 220 E N 0.472 120.735 120.200 0.105 0.000 2.077 220 E HA -0.137 4.208 4.350 -0.009 0.000 0.193 220 E C 1.630 178.256 176.600 0.043 0.000 0.989 220 E CA 1.545 57.984 56.400 0.064 0.000 0.800 220 E CB -0.413 29.320 29.700 0.055 0.000 0.746 220 E HN 0.636 nan 8.360 nan 0.000 0.452 221 I N -0.118 120.489 120.570 0.061 0.000 2.202 221 I HA 0.032 4.197 4.170 -0.009 0.000 0.242 221 I C 1.011 177.000 176.117 -0.212 0.000 1.091 221 I CA 0.852 62.117 61.300 -0.057 0.000 1.368 221 I CB -0.415 37.573 38.000 -0.021 0.000 1.058 221 I HN 0.325 nan 8.210 nan 0.000 0.410 222 G N 0.847 109.564 108.800 -0.139 0.000 3.322 222 G HA2 -0.155 3.799 3.960 -0.009 0.000 0.686 222 G HA3 -0.155 3.799 3.960 -0.009 0.000 0.686 222 G C -0.854 173.708 174.900 -0.564 0.000 1.015 222 G CA -0.849 44.165 45.100 -0.143 0.000 0.826 222 G HN 0.072 nan 8.290 nan 0.000 0.538 223 F N 0.386 120.247 119.950 -0.148 0.000 2.650 223 F HA 0.534 5.054 4.527 -0.011 0.000 0.320 223 F C 0.985 176.502 175.800 -0.471 0.000 1.091 223 F CA -0.948 56.796 58.000 -0.427 0.000 0.962 223 F CB 1.588 40.146 39.000 -0.737 0.000 1.363 223 F HN 0.348 nan 8.300 nan 0.000 0.482 224 D N 0.317 120.524 120.400 -0.322 0.000 2.289 224 D HA 0.202 4.836 4.640 -0.009 0.000 0.207 224 D C 0.614 176.547 176.300 -0.612 0.000 0.966 224 D CA 0.851 54.554 54.000 -0.496 0.000 0.868 224 D CB 0.480 40.724 40.800 -0.927 0.000 0.943 224 D HN 0.597 nan 8.370 nan 0.000 0.514 225 G N -0.741 107.414 108.800 -1.076 0.000 2.660 225 G HA2 0.480 4.435 3.960 -0.009 0.000 0.290 225 G HA3 0.480 4.435 3.960 -0.009 0.000 0.290 225 G C -2.069 171.969 174.900 -1.437 0.000 1.432 225 G CA -0.734 43.402 45.100 -1.607 0.000 0.807 225 G HN -0.062 nan 8.290 nan 0.000 0.485 226 Y N -0.056 119.885 120.300 -0.598 0.000 2.373 226 Y HA 0.664 5.213 4.550 -0.001 0.000 0.336 226 Y C 0.539 176.348 175.900 -0.152 0.000 0.979 226 Y CA -0.612 57.320 58.100 -0.280 0.000 1.080 226 Y CB 2.358 40.730 38.460 -0.147 0.000 1.190 226 Y HN 0.816 nan 8.280 nan 0.000 0.446 227 A N 2.311 125.127 122.820 -0.007 0.000 2.304 227 A HA 0.721 5.036 4.320 -0.009 0.000 0.301 227 A C -0.848 176.664 177.584 -0.120 0.000 1.132 227 A CA -0.676 51.317 52.037 -0.074 0.000 0.819 227 A CB 0.605 19.491 19.000 -0.190 0.000 1.094 227 A HN 0.540 nan 8.150 nan 0.000 0.492 228 V N 2.608 122.420 119.914 -0.171 0.000 2.334 228 V HA 0.513 4.627 4.120 -0.009 0.000 0.267 228 V C 0.996 176.973 176.094 -0.196 0.000 1.040 228 V CA 0.211 62.417 62.300 -0.156 0.000 0.866 228 V CB 0.432 32.174 31.823 -0.135 0.000 1.019 228 V HN 1.073 nan 8.190 nan 0.000 0.468 229 G N 2.523 111.228 108.800 -0.158 0.000 2.521 229 G HA2 0.570 4.525 3.960 -0.009 0.000 0.323 229 G HA3 0.570 4.525 3.960 -0.009 0.000 0.323 229 G C 0.854 175.691 174.900 -0.104 0.000 1.211 229 G CA -0.037 44.969 45.100 -0.156 0.000 0.979 229 G HN 1.460 nan 8.290 nan 0.000 0.490 230 G N -1.654 107.097 108.800 -0.082 0.000 2.179 230 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.260 230 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.260 230 G C 0.316 175.179 174.900 -0.063 0.000 0.977 230 G CA 0.729 45.804 45.100 -0.042 0.000 0.641 230 G HN 0.626 nan 8.290 nan 0.000 0.533 231 L N -1.256 119.909 121.223 -0.096 0.000 2.299 231 L HA 0.725 5.060 4.340 -0.009 0.000 0.268 231 L C 1.703 178.509 176.870 -0.107 0.000 1.012 231 L CA -0.593 54.176 54.840 -0.118 0.000 0.816 231 L CB 1.367 43.357 42.059 -0.115 0.000 1.355 231 L HN 1.190 nan 8.230 nan 0.000 0.457 232 A N 0.329 123.077 122.820 -0.120 0.000 2.822 232 A HA -0.129 4.185 4.320 -0.009 0.000 0.287 232 A C 0.335 177.884 177.584 -0.060 0.000 1.479 232 A CA 0.871 52.857 52.037 -0.086 0.000 0.779 232 A CB -2.233 16.736 19.000 -0.051 0.000 1.022 232 A HN 0.993 nan 8.150 nan 0.000 0.532 233 V N -4.857 115.008 119.914 -0.081 0.000 2.991 233 V HA 0.709 4.824 4.120 -0.009 0.000 0.355 233 V C 1.203 177.298 176.094 0.003 0.000 1.384 233 V CA 0.619 62.920 62.300 0.002 0.000 1.171 233 V CB -0.152 31.707 31.823 0.060 0.000 1.190 233 V HN 2.343 nan 8.190 nan 0.000 0.540 234 G N 1.390 110.134 108.800 -0.093 0.000 2.273 234 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.162 234 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.162 234 G C 0.761 175.544 174.900 -0.195 0.000 1.006 234 G CA 0.266 45.343 45.100 -0.039 0.000 0.704 234 G HN 0.668 nan 8.290 nan 0.000 0.487 235 E N 1.593 121.430 120.200 -0.605 0.000 2.435 235 E HA 0.388 4.733 4.350 -0.009 0.000 0.195 235 E C 1.173 177.592 176.600 -0.301 0.000 1.029 235 E CA 1.219 57.158 56.400 -0.768 0.000 0.865 235 E CB -0.044 29.022 29.700 -1.057 0.000 0.833 235 E HN 1.924 nan 8.360 nan 0.000 0.510 236 G N 1.675 110.344 108.800 -0.218 0.000 2.712 236 G HA2 -0.314 3.641 3.960 -0.009 0.000 0.686 236 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.686 236 G C 0.133 174.896 174.900 -0.228 0.000 1.321 236 G CA 0.069 45.069 45.100 -0.166 0.000 0.813 236 G HN 0.225 nan 8.290 nan 0.000 0.599 237 Q N -0.251 119.389 119.800 -0.266 0.000 2.124 237 Q HA -0.142 4.192 4.340 -0.009 0.000 0.202 237 Q C 1.986 177.665 176.000 -0.535 0.000 0.977 237 Q CA 2.271 57.775 55.803 -0.497 0.000 0.850 237 Q CB -0.106 28.304 28.738 -0.547 0.000 0.901 237 Q HN 0.669 nan 8.270 nan 0.000 0.429 238 D N 0.268 120.497 120.400 -0.285 0.000 2.097 238 D HA -0.186 4.448 4.640 -0.009 0.000 0.195 238 D C 1.705 177.951 176.300 -0.091 0.000 0.989 238 D CA 1.512 55.427 54.000 -0.143 0.000 0.827 238 D CB -0.115 40.645 40.800 -0.068 0.000 0.966 238 D HN 0.313 nan 8.370 nan 0.000 0.456 239 E N 0.032 120.160 120.200 -0.120 0.000 2.072 239 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 239 E C 2.031 178.555 176.600 -0.126 0.000 0.985 239 E CA 0.662 57.001 56.400 -0.102 0.000 0.801 239 E CB -0.203 29.425 29.700 -0.120 0.000 0.750 239 E HN 0.231 nan 8.360 nan 0.000 0.452 240 M N -0.627 118.869 119.600 -0.175 0.000 2.065 240 M HA -0.177 4.298 4.480 -0.009 0.000 0.259 240 M C 1.394 177.712 176.300 0.030 0.000 1.069 240 M CA 1.619 56.842 55.300 -0.129 0.000 1.110 240 M CB -0.181 32.321 32.600 -0.163 0.000 1.328 240 M HN 0.145 nan 8.290 nan 0.000 0.405 241 F N 0.372 120.270 119.950 -0.087 0.000 2.134 241 F HA -0.156 4.365 4.527 -0.010 0.000 0.299 241 F C 2.675 178.398 175.800 -0.127 0.000 1.097 241 F CA 1.511 59.466 58.000 -0.076 0.000 1.264 241 F CB -1.410 37.572 39.000 -0.029 0.000 1.001 241 F HN 0.289 nan 8.300 nan 0.000 0.479 242 R N 0.344 120.881 120.500 0.062 0.000 2.091 242 R HA -0.142 4.192 4.340 -0.009 0.000 0.238 242 R C 2.086 178.196 176.300 -0.317 0.000 1.136 242 R CA 1.644 57.720 56.100 -0.040 0.000 0.959 242 R CB -0.374 29.933 30.300 0.012 0.000 0.856 242 R HN 0.152 nan 8.270 nan 0.000 0.437 243 V N 1.172 120.848 119.914 -0.398 0.000 2.453 243 V HA -0.198 3.916 4.120 -0.009 0.000 0.247 243 V C 2.328 177.926 176.094 -0.826 0.000 1.048 243 V CA 1.407 63.184 62.300 -0.870 0.000 1.049 243 V CB -0.327 31.241 31.823 -0.425 0.000 0.672 243 V HN 0.330 nan 8.190 nan 0.000 0.457 244 L N -0.157 120.852 121.223 -0.357 0.000 2.079 244 L HA -0.201 4.134 4.340 -0.009 0.000 0.210 244 L C 2.386 179.114 176.870 -0.236 0.000 1.081 244 L CA 1.452 56.155 54.840 -0.229 0.000 0.752 244 L CB -0.802 41.222 42.059 -0.059 0.000 0.896 244 L HN 0.346 nan 8.230 nan 0.000 0.433 245 D N 0.348 120.611 120.400 -0.229 0.000 2.133 245 D HA -0.219 4.416 4.640 -0.009 0.000 0.195 245 D C 1.887 178.165 176.300 -0.037 0.000 0.997 245 D CA 1.768 55.706 54.000 -0.103 0.000 0.840 245 D CB -0.147 40.633 40.800 -0.034 0.000 0.947 245 D HN 0.509 nan 8.370 nan 0.000 0.452 246 F N -0.556 119.394 119.950 -0.001 0.000 2.656 246 F HA 0.353 4.881 4.527 0.002 0.000 0.291 246 F C 2.149 177.932 175.800 -0.029 0.000 1.122 246 F CA -0.122 57.872 58.000 -0.010 0.000 1.427 246 F CB -0.488 38.511 39.000 -0.001 0.000 1.125 246 F HN -0.253 nan 8.300 nan 0.000 0.583 247 S N 1.110 116.783 115.700 -0.045 0.000 2.362 247 S HA -0.053 4.411 4.470 -0.009 0.000 0.221 247 S C 2.172 176.730 174.600 -0.070 0.000 1.032 247 S CA 1.189 59.398 58.200 0.014 0.000 0.973 247 S CB -0.513 62.627 63.200 -0.101 0.000 0.849 247 S HN 0.247 nan 8.310 nan 0.000 0.465 248 V N 2.792 122.632 119.914 -0.124 0.000 2.343 248 V HA -0.080 4.034 4.120 -0.009 0.000 0.247 248 V C -0.938 175.039 176.094 -0.194 0.000 1.051 248 V CA 1.550 63.727 62.300 -0.205 0.000 1.036 248 V CB -1.888 29.841 31.823 -0.157 0.000 0.654 248 V HN 0.325 nan 8.190 nan 0.000 0.451 249 P HA -0.106 nan 4.420 nan 0.000 0.225 249 P C 1.678 178.942 177.300 -0.061 0.000 1.148 249 P CA 1.313 64.386 63.100 -0.044 0.000 0.779 249 P CB -0.122 31.584 31.700 0.009 0.000 0.780 250 M N -1.953 117.603 119.600 -0.073 0.000 2.492 250 M HA 0.003 4.478 4.480 -0.009 0.000 0.262 250 M C 0.669 176.878 176.300 -0.150 0.000 1.090 250 M CA 0.738 55.994 55.300 -0.073 0.000 1.110 250 M CB -0.358 32.222 32.600 -0.034 0.000 1.407 250 M HN -0.103 nan 8.290 nan 0.000 0.470 251 L N 0.497 121.576 121.223 -0.240 0.000 2.418 251 L HA 0.287 4.621 4.340 -0.009 0.000 0.265 251 L C -2.084 174.621 176.870 -0.274 0.000 1.143 251 L CA -2.244 52.369 54.840 -0.378 0.000 0.809 251 L CB -0.365 41.391 42.059 -0.505 0.000 1.124 251 L HN -0.239 nan 8.230 nan 0.000 0.456 252 P HA -0.053 nan 4.420 nan 0.000 0.261 252 P C -0.075 177.311 177.300 0.142 0.000 1.183 252 P CA 0.259 63.298 63.100 -0.101 0.000 0.761 252 P CB 0.537 32.161 31.700 -0.127 0.000 0.785 253 D N 2.674 123.154 120.400 0.134 0.000 2.144 253 D HA -0.192 4.443 4.640 -0.009 0.000 0.199 253 D C 1.021 177.431 176.300 0.184 0.000 0.984 253 D CA 1.271 55.388 54.000 0.195 0.000 0.834 253 D CB -0.047 40.821 40.800 0.114 0.000 0.955 253 D HN 0.390 nan 8.370 nan 0.000 0.465 254 D N -0.848 119.655 120.400 0.171 0.000 2.319 254 D HA -0.012 4.623 4.640 -0.009 0.000 0.230 254 D C -0.056 176.452 176.300 0.348 0.000 1.094 254 D CA 0.185 54.301 54.000 0.193 0.000 0.856 254 D CB 0.054 40.935 40.800 0.134 0.000 0.915 254 D HN 0.030 nan 8.370 nan 0.000 0.517 255 K N 0.610 121.194 120.400 0.305 0.000 2.395 255 K HA 0.484 4.799 4.320 -0.009 0.000 0.247 255 K C -2.853 173.628 176.600 -0.199 0.000 0.973 255 K CA -2.276 54.150 56.287 0.233 0.000 0.828 255 K CB 1.701 34.384 32.500 0.305 0.000 1.272 255 K HN -0.113 nan 8.250 nan 0.000 0.439 256 P HA 0.136 nan 4.420 nan 0.000 0.272 256 P C -0.863 176.245 177.300 -0.321 0.000 1.223 256 P CA 0.035 62.635 63.100 -0.834 0.000 0.784 256 P CB 0.371 31.643 31.700 -0.713 0.000 0.923 257 H N 1.323 120.289 119.070 -0.172 0.000 2.646 257 H HA 0.281 4.834 4.556 -0.006 0.000 0.328 257 H C -0.974 174.332 175.328 -0.037 0.000 0.998 257 H CA -0.411 55.592 56.048 -0.076 0.000 1.225 257 H CB 0.430 30.160 29.762 -0.054 0.000 1.457 257 H HN 0.383 nan 8.280 nan 0.000 0.505 258 Y N 4.220 124.507 120.300 -0.021 0.000 2.328 258 Y HA 0.341 4.886 4.550 -0.008 0.000 0.337 258 Y C -1.307 174.504 175.900 -0.147 0.000 0.966 258 Y CA -1.660 56.380 58.100 -0.100 0.000 1.136 258 Y CB 0.785 39.281 38.460 0.059 0.000 1.170 258 Y HN 0.488 nan 8.280 nan 0.000 0.470 259 L N 7.877 128.988 121.223 -0.188 0.000 2.268 259 L HA 0.433 4.768 4.340 -0.009 0.000 0.289 259 L C -0.667 176.010 176.870 -0.321 0.000 1.064 259 L CA -0.275 54.410 54.840 -0.258 0.000 0.824 259 L CB 0.172 42.146 42.059 -0.141 0.000 1.202 259 L HN 0.712 nan 8.230 nan 0.000 0.433 260 M N 4.987 124.258 119.600 -0.549 0.000 2.228 260 M HA 0.316 4.791 4.480 -0.009 0.000 0.351 260 M C 1.337 177.492 176.300 -0.241 0.000 1.233 260 M CA 0.560 55.534 55.300 -0.543 0.000 1.129 260 M CB 0.560 32.795 32.600 -0.608 0.000 1.604 260 M HN 0.859 nan 8.290 nan 0.000 0.457 261 G N 2.185 110.890 108.800 -0.158 0.000 2.143 261 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.248 261 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.248 261 G C -0.366 174.528 174.900 -0.010 0.000 0.991 261 G CA -0.240 44.784 45.100 -0.128 0.000 0.689 261 G HN 0.588 nan 8.290 nan 0.000 0.522 262 V N -0.398 119.570 119.914 0.090 0.000 2.487 262 V HA 0.805 4.920 4.120 -0.009 0.000 0.298 262 V C 0.893 177.176 176.094 0.316 0.000 1.028 262 V CA 0.486 62.908 62.300 0.204 0.000 0.860 262 V CB 1.541 33.532 31.823 0.279 0.000 0.991 262 V HN 0.930 nan 8.190 nan 0.000 0.427 263 G N 3.721 112.670 108.800 0.249 0.000 3.934 263 G HA2 0.097 4.052 3.960 -0.009 0.000 0.212 263 G HA3 0.097 4.052 3.960 -0.009 0.000 0.212 263 G C 0.207 175.273 174.900 0.278 0.000 1.126 263 G CA -0.414 44.861 45.100 0.292 0.000 0.877 263 G HN 0.535 nan 8.290 nan 0.000 0.556 264 K N 1.343 121.874 120.400 0.218 0.000 2.448 264 K HA 0.221 4.536 4.320 -0.009 0.000 0.278 264 K C -1.487 175.176 176.600 0.104 0.000 1.009 264 K CA -1.224 55.185 56.287 0.203 0.000 0.995 264 K CB 1.616 34.249 32.500 0.222 0.000 0.917 264 K HN -0.116 nan 8.250 nan 0.000 0.481 265 P HA -0.219 nan 4.420 nan 0.000 0.216 265 P C 0.501 177.765 177.300 -0.059 0.000 1.153 265 P CA 1.315 64.288 63.100 -0.212 0.000 0.858 265 P CB 0.232 31.725 31.700 -0.344 0.000 0.789 266 D N -1.358 119.133 120.400 0.152 0.000 2.224 266 D HA -0.133 4.502 4.640 -0.009 0.000 0.205 266 D C 1.392 177.896 176.300 0.339 0.000 0.965 266 D CA 0.957 55.171 54.000 0.357 0.000 0.852 266 D CB -0.535 40.617 40.800 0.588 0.000 0.947 266 D HN -0.034 nan 8.370 nan 0.000 0.494 267 D N -0.303 120.262 120.400 0.275 0.000 2.144 267 D HA -0.073 4.562 4.640 -0.009 0.000 0.200 267 D C 2.183 178.655 176.300 0.287 0.000 0.978 267 D CA 0.499 54.706 54.000 0.345 0.000 0.833 267 D CB -0.088 40.844 40.800 0.221 0.000 0.961 267 D HN 0.351 nan 8.370 nan 0.000 0.470 268 I N 0.235 120.818 120.570 0.022 0.000 2.202 268 I HA -0.220 3.945 4.170 -0.009 0.000 0.242 268 I C 2.358 178.389 176.117 -0.143 0.000 1.091 268 I CA 0.591 61.662 61.300 -0.381 0.000 1.368 268 I CB -0.144 37.481 38.000 -0.625 0.000 1.058 268 I HN -0.105 nan 8.210 nan 0.000 0.410 269 V N 1.070 120.966 119.914 -0.030 0.000 2.287 269 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 269 V C 2.572 178.767 176.094 0.168 0.000 1.053 269 V CA 2.316 64.684 62.300 0.112 0.000 1.027 269 V CB -1.401 30.443 31.823 0.034 0.000 0.646 269 V HN 0.585 nan 8.190 nan 0.000 0.447 270 G N -0.808 108.048 108.800 0.093 0.000 2.422 270 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.218 270 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.218 270 G C 1.707 176.411 174.900 -0.326 0.000 1.140 270 G CA 0.947 45.874 45.100 -0.288 0.000 0.775 270 G HN 0.615 nan 8.290 nan 0.000 0.545 271 A N 0.139 122.983 122.820 0.040 0.000 1.929 271 A HA 0.159 4.474 4.320 -0.009 0.000 0.216 271 A C 2.539 180.279 177.584 0.260 0.000 1.176 271 A CA 1.510 53.669 52.037 0.203 0.000 0.628 271 A CB -0.417 18.901 19.000 0.530 0.000 0.816 271 A HN 0.221 nan 8.150 nan 0.000 0.444 272 V N 0.372 120.485 119.914 0.332 0.000 2.427 272 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 272 V C 2.225 178.467 176.094 0.248 0.000 1.051 272 V CA 2.104 64.569 62.300 0.274 0.000 1.048 272 V CB -0.836 31.085 31.823 0.164 0.000 0.666 272 V HN 0.636 nan 8.190 nan 0.000 0.456 273 E N -0.097 120.297 120.200 0.323 0.000 2.331 273 E HA -0.182 4.163 4.350 -0.009 0.000 0.199 273 E C 1.893 178.553 176.600 0.099 0.000 1.008 273 E CA 0.767 57.329 56.400 0.271 0.000 0.843 273 E CB -0.086 29.658 29.700 0.074 0.000 0.761 273 E HN 0.541 nan 8.360 nan 0.000 0.507 274 R N -0.939 119.590 120.500 0.047 0.000 2.468 274 R HA 0.151 4.486 4.340 -0.009 0.000 0.280 274 R C 0.654 176.990 176.300 0.060 0.000 0.963 274 R CA 0.409 56.515 56.100 0.011 0.000 1.083 274 R CB 1.184 31.442 30.300 -0.070 0.000 1.200 274 R HN 0.177 nan 8.270 nan 0.000 0.541 275 G N 0.843 109.711 108.800 0.115 0.000 2.144 275 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.218 275 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.218 275 G C -0.003 175.035 174.900 0.229 0.000 0.988 275 G CA -0.613 44.589 45.100 0.170 0.000 0.659 275 G HN 0.089 nan 8.290 nan 0.000 0.522 276 I N 1.332 121.998 120.570 0.160 0.000 2.472 276 I HA 0.343 4.508 4.170 -0.009 0.000 0.290 276 I C 0.451 176.587 176.117 0.033 0.000 1.016 276 I CA -0.352 60.991 61.300 0.072 0.000 1.348 276 I CB 1.273 39.241 38.000 -0.052 0.000 1.417 276 I HN 0.045 nan 8.210 nan 0.000 0.521 277 D N 4.824 125.181 120.400 -0.072 0.000 2.454 277 D HA 0.216 4.851 4.640 -0.009 0.000 0.214 277 D C 0.174 176.427 176.300 -0.079 0.000 1.088 277 D CA 0.650 54.629 54.000 -0.035 0.000 0.855 277 D CB 1.129 41.875 40.800 -0.089 0.000 1.025 277 D HN 0.400 nan 8.370 nan 0.000 0.502 278 M N 0.375 119.793 119.600 -0.303 0.000 2.378 278 M HA 0.411 4.886 4.480 -0.009 0.000 0.289 278 M C -1.546 174.450 176.300 -0.507 0.000 1.136 278 M CA -0.528 54.630 55.300 -0.236 0.000 0.917 278 M CB 2.835 35.327 32.600 -0.181 0.000 1.669 278 M HN -0.304 nan 8.290 nan 0.000 0.461 279 F N 0.087 120.068 119.950 0.052 0.000 2.629 279 F HA 0.659 5.181 4.527 -0.009 0.000 0.316 279 F C -0.281 175.357 175.800 -0.269 0.000 1.081 279 F CA -0.762 57.263 58.000 0.041 0.000 0.954 279 F CB 1.939 41.027 39.000 0.146 0.000 1.337 279 F HN 0.510 nan 8.300 nan 0.000 0.474 280 E N -0.912 119.235 120.200 -0.089 0.000 2.423 280 E HA 0.512 4.856 4.350 -0.009 0.000 0.269 280 E C -1.716 174.559 176.600 -0.542 0.000 0.948 280 E CA -1.096 54.996 56.400 -0.513 0.000 0.802 280 E CB 1.561 31.110 29.700 -0.251 0.000 1.339 280 E HN 0.542 nan 8.360 nan 0.000 0.445 281 C N 2.230 121.160 119.300 -0.617 0.000 2.555 281 C HA 0.448 4.903 4.460 -0.009 0.000 0.385 281 C C 0.423 175.372 174.990 -0.068 0.000 1.296 281 C CA -0.268 58.636 59.018 -0.190 0.000 1.757 281 C CB -1.620 26.056 27.740 -0.106 0.000 2.445 281 C HN 0.497 nan 8.230 nan 0.000 0.571 292 Q N 1.214 120.925 119.800 -0.149 0.000 2.295 292 Q HA 0.668 5.003 4.340 -0.009 0.000 0.259 292 Q C -0.126 175.657 176.000 -0.363 0.000 0.976 292 Q CA -0.133 55.510 55.803 -0.266 0.000 0.923 292 Q CB 1.036 29.599 28.738 -0.290 0.000 1.185 292 Q HN 0.321 nan 8.270 nan 0.000 0.410 293 A N 4.512 127.080 122.820 -0.419 0.000 2.318 293 A HA 0.568 4.883 4.320 -0.009 0.000 0.324 293 A C -1.229 176.008 177.584 -0.578 0.000 1.170 293 A CA -0.629 51.191 52.037 -0.361 0.000 0.810 293 A CB 0.514 19.343 19.000 -0.286 0.000 1.198 293 A HN 0.742 nan 8.150 nan 0.000 0.484 294 F N 1.715 121.477 119.950 -0.313 0.000 2.443 294 F HA 0.491 5.013 4.527 -0.008 0.000 0.353 294 F C 1.403 176.606 175.800 -0.994 0.000 1.101 294 F CA 0.837 58.383 58.000 -0.758 0.000 1.226 294 F CB 1.567 39.868 39.000 -1.165 0.000 1.140 294 F HN 0.649 nan 8.300 nan 0.000 0.557 295 T N -1.550 112.566 114.554 -0.729 0.000 2.883 295 T HA 0.258 4.602 4.350 -0.009 0.000 0.296 295 T C 0.144 174.725 174.700 -0.199 0.000 1.117 295 T CA -0.935 60.864 62.100 -0.501 0.000 1.006 295 T CB 0.762 69.503 68.868 -0.213 0.000 1.191 295 T HN 0.601 nan 8.240 nan 0.000 0.508 296 W N 0.305 121.794 121.300 0.315 0.000 2.525 296 W HA 0.102 4.756 4.660 -0.010 0.000 0.259 296 W C 1.223 177.824 176.519 0.137 0.000 1.253 296 W CA 0.102 57.684 57.345 0.395 0.000 1.262 296 W CB 0.106 29.761 29.460 0.324 0.000 1.122 296 W HN 0.672 nan 8.180 nan 0.000 0.607 297 D N -0.113 120.381 120.400 0.158 0.000 2.319 297 D HA 0.224 4.859 4.640 -0.009 0.000 0.230 297 D C 1.148 177.245 176.300 -0.339 0.000 1.094 297 D CA 1.103 55.067 54.000 -0.060 0.000 0.856 297 D CB -0.064 40.723 40.800 -0.021 0.000 0.915 297 D HN 0.128 nan 8.370 nan 0.000 0.517 298 G N 2.051 110.455 108.800 -0.660 0.000 2.612 298 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.686 298 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.686 298 G C -3.013 171.513 174.900 -0.622 0.000 1.274 298 G CA -1.151 43.260 45.100 -1.148 0.000 0.849 298 G HN -0.116 nan 8.290 nan 0.000 0.595 299 P HA 0.576 nan 4.420 nan 0.000 0.274 299 P C 0.157 177.264 177.300 -0.321 0.000 1.237 299 P CA -0.232 62.594 63.100 -0.456 0.000 0.793 299 P CB 0.833 32.250 31.700 -0.473 0.000 0.977 300 I N -1.797 118.581 120.570 -0.320 0.000 2.785 300 I HA 0.559 4.723 4.170 -0.009 0.000 0.302 300 I C -0.502 175.504 176.117 -0.185 0.000 1.069 300 I CA -1.057 60.134 61.300 -0.182 0.000 1.045 300 I CB 2.322 40.194 38.000 -0.213 0.000 1.236 300 I HN 0.085 nan 8.210 nan 0.000 0.429 301 N N 3.702 122.388 118.700 -0.023 0.000 2.501 301 N HA 0.238 4.973 4.740 -0.009 0.000 0.245 301 N C 0.309 175.863 175.510 0.073 0.000 0.974 301 N CA -0.372 52.666 53.050 -0.020 0.000 0.941 301 N CB 1.695 40.191 38.487 0.014 0.000 1.122 301 N HN 0.834 nan 8.380 nan 0.000 0.507 302 I N 4.350 124.862 120.570 -0.096 0.000 2.756 302 I HA -0.054 4.111 4.170 -0.009 0.000 0.262 302 I C 1.898 178.149 176.117 0.223 0.000 1.225 302 I CA 0.946 62.177 61.300 -0.115 0.000 1.472 302 I CB 0.011 37.882 38.000 -0.214 0.000 1.094 302 I HN 0.479 nan 8.210 nan 0.000 0.454 303 R N 0.227 120.814 120.500 0.144 0.000 2.235 303 R HA -0.029 4.306 4.340 -0.009 0.000 0.213 303 R C 0.958 177.437 176.300 0.298 0.000 1.059 303 R CA -0.017 56.161 56.100 0.130 0.000 0.997 303 R CB -0.563 29.738 30.300 0.001 0.000 0.884 303 R HN 0.354 nan 8.270 nan 0.000 0.462 304 N N 1.190 120.087 118.700 0.329 0.000 2.412 304 N HA -0.079 4.656 4.740 -0.009 0.000 0.254 304 N C 0.775 176.388 175.510 0.172 0.000 1.232 304 N CA 0.354 53.524 53.050 0.199 0.000 0.880 304 N CB 1.109 39.650 38.487 0.090 0.000 1.076 304 N HN 0.117 nan 8.380 nan 0.000 0.458 305 A N 4.770 127.635 122.820 0.075 0.000 2.076 305 A HA -0.215 4.100 4.320 -0.009 0.000 0.220 305 A C 1.945 179.402 177.584 -0.212 0.000 1.160 305 A CA 1.582 53.612 52.037 -0.011 0.000 0.653 305 A CB -0.355 18.644 19.000 -0.002 0.000 0.801 305 A HN 0.911 nan 8.150 nan 0.000 0.455 306 R N -2.049 118.247 120.500 -0.339 0.000 2.293 306 R HA -0.018 4.316 4.340 -0.009 0.000 0.219 306 R C 0.601 176.566 176.300 -0.558 0.000 1.091 306 R CA 1.469 57.279 56.100 -0.484 0.000 1.004 306 R CB -0.507 29.410 30.300 -0.638 0.000 0.865 306 R HN 0.399 nan 8.270 nan 0.000 0.469 307 F N 1.135 120.936 119.950 -0.250 0.000 2.695 307 F HA 0.205 4.727 4.527 -0.009 0.000 0.303 307 F C 2.102 177.642 175.800 -0.434 0.000 1.091 307 F CA 0.008 57.846 58.000 -0.270 0.000 1.300 307 F CB 0.457 39.352 39.000 -0.174 0.000 1.071 307 F HN 0.122 nan 8.300 nan 0.000 0.578 308 S N -0.143 115.250 115.700 -0.513 0.000 2.442 308 S HA -0.147 4.318 4.470 -0.009 0.000 0.236 308 S C 1.110 175.648 174.600 -0.103 0.000 1.007 308 S CA 1.294 59.210 58.200 -0.474 0.000 0.965 308 S CB -0.343 62.699 63.200 -0.264 0.000 0.773 308 S HN 0.541 nan 8.310 nan 0.000 0.504 309 E N 0.571 120.732 120.200 -0.065 0.000 2.812 309 E HA 0.200 4.545 4.350 -0.009 0.000 0.211 309 E C -1.115 175.495 176.600 0.016 0.000 0.986 309 E CA -0.272 56.124 56.400 -0.006 0.000 1.119 309 E CB 0.404 30.097 29.700 -0.013 0.000 1.046 309 E HN 0.322 nan 8.360 nan 0.000 0.474 310 D N 1.293 121.717 120.400 0.040 0.000 2.336 310 D HA 0.090 4.725 4.640 -0.009 0.000 0.249 310 D C 0.726 177.072 176.300 0.076 0.000 1.213 310 D CA -0.059 53.986 54.000 0.075 0.000 0.870 310 D CB 0.953 41.853 40.800 0.168 0.000 1.076 310 D HN 0.177 nan 8.370 nan 0.000 0.483 311 L N 2.992 124.249 121.223 0.056 0.000 2.554 311 L HA 0.071 4.406 4.340 -0.009 0.000 0.226 311 L C 1.288 178.187 176.870 0.048 0.000 1.137 311 L CA 0.241 55.113 54.840 0.054 0.000 0.863 311 L CB -0.056 42.024 42.059 0.035 0.000 0.985 311 L HN 0.141 nan 8.230 nan 0.000 0.451 312 K N 1.215 121.643 120.400 0.046 0.000 2.276 312 K HA 0.156 4.471 4.320 -0.009 0.000 0.259 312 K C -2.122 174.492 176.600 0.023 0.000 1.001 312 K CA -1.605 54.702 56.287 0.034 0.000 0.927 312 K CB 0.148 32.669 32.500 0.036 0.000 0.969 312 K HN -0.154 nan 8.250 nan 0.000 0.490 313 P HA 0.012 nan 4.420 nan 0.000 0.275 313 P C 0.716 177.969 177.300 -0.078 0.000 1.266 313 P CA -0.152 62.945 63.100 -0.004 0.000 0.793 313 P CB 0.534 32.242 31.700 0.014 0.000 1.074 314 L N -1.177 119.941 121.223 -0.175 0.000 2.013 314 L HA -0.116 4.218 4.340 -0.009 0.000 0.212 314 L C 1.438 178.155 176.870 -0.255 0.000 1.073 314 L CA 1.753 56.387 54.840 -0.343 0.000 0.753 314 L CB -0.436 41.201 42.059 -0.703 0.000 0.890 314 L HN 0.507 nan 8.230 nan 0.000 0.432 315 D N -1.640 118.680 120.400 -0.135 0.000 2.738 315 D HA 0.101 4.735 4.640 -0.009 0.000 0.237 315 D C 0.606 176.961 176.300 0.092 0.000 1.123 315 D CA 0.224 54.243 54.000 0.032 0.000 0.856 315 D CB 2.028 42.920 40.800 0.154 0.000 1.552 315 D HN -0.030 nan 8.370 nan 0.000 0.480 316 S N 2.323 118.092 115.700 0.116 0.000 2.453 316 S HA -0.070 4.395 4.470 -0.009 0.000 0.231 316 S C 1.077 175.735 174.600 0.096 0.000 1.005 316 S CA 0.774 59.031 58.200 0.094 0.000 0.949 316 S CB 0.056 63.308 63.200 0.088 0.000 0.774 316 S HN 0.593 nan 8.310 nan 0.000 0.510 317 E N -0.158 120.139 120.200 0.162 0.000 2.372 317 E HA 0.179 4.524 4.350 -0.009 0.000 0.201 317 E C 0.571 177.136 176.600 -0.058 0.000 0.938 317 E CA -0.189 56.255 56.400 0.075 0.000 0.944 317 E CB 0.270 30.058 29.700 0.147 0.000 0.937 317 E HN 0.486 nan 8.360 nan 0.000 0.495 318 C N 3.087 122.478 119.300 0.151 0.000 2.465 318 C HA -0.090 4.364 4.460 -0.009 0.000 0.402 318 C C 1.490 176.476 174.990 -0.007 0.000 1.448 318 C CA -0.041 59.072 59.018 0.157 0.000 1.589 318 C CB -0.489 27.465 27.740 0.357 0.000 2.535 318 C HN 0.434 nan 8.230 nan 0.000 0.600 319 H N 4.082 123.276 119.070 0.206 0.000 2.539 319 H HA 0.079 4.629 4.556 -0.009 0.000 0.267 319 H C 1.468 176.881 175.328 0.142 0.000 0.982 319 H CA 0.711 56.845 56.048 0.144 0.000 1.146 319 H CB -0.683 29.146 29.762 0.112 0.000 1.382 319 H HN 0.901 nan 8.280 nan 0.000 0.577 320 C N 0.130 119.584 119.300 0.257 0.000 2.649 320 C HA 0.541 4.996 4.460 -0.009 0.000 0.377 320 C C 2.276 177.391 174.990 0.209 0.000 1.321 320 C CA -0.003 59.154 59.018 0.232 0.000 2.368 320 C CB 0.747 28.640 27.740 0.255 0.000 2.597 320 C HN 0.433 nan 8.230 nan 0.000 0.678 321 A N 1.824 124.764 122.820 0.199 0.000 1.972 321 A HA -0.002 4.313 4.320 -0.009 0.000 0.219 321 A C 2.058 179.784 177.584 0.237 0.000 1.169 321 A CA 2.083 54.227 52.037 0.178 0.000 0.635 321 A CB -0.865 18.250 19.000 0.191 0.000 0.810 321 A HN 1.036 nan 8.150 nan 0.000 0.446 322 V N -1.123 118.998 119.914 0.344 0.000 2.358 322 V HA -0.290 3.825 4.120 -0.009 0.000 0.246 322 V C 2.478 178.768 176.094 0.325 0.000 1.047 322 V CA 2.017 64.609 62.300 0.486 0.000 1.035 322 V CB -1.072 30.981 31.823 0.384 0.000 0.658 322 V HN 0.684 nan 8.190 nan 0.000 0.452 323 C N -0.283 119.148 119.300 0.218 0.000 2.481 323 C HA -0.061 4.394 4.460 -0.009 0.000 0.275 323 C C 2.749 177.782 174.990 0.071 0.000 1.419 323 C CA 0.318 59.413 59.018 0.128 0.000 1.773 323 C CB -1.092 26.728 27.740 0.135 0.000 1.862 323 C HN 0.616 nan 8.230 nan 0.000 0.530 324 Q N 0.559 120.391 119.800 0.054 0.000 2.172 324 Q HA -0.091 4.244 4.340 -0.009 0.000 0.200 324 Q C 1.967 177.884 176.000 -0.138 0.000 0.964 324 Q CA 1.170 56.960 55.803 -0.021 0.000 0.855 324 Q CB 0.042 28.768 28.738 -0.020 0.000 0.918 324 Q HN 0.653 nan 8.270 nan 0.000 0.444 325 K N -1.893 118.358 120.400 -0.249 0.000 2.435 325 K HA 0.110 4.425 4.320 -0.009 0.000 0.199 325 K C -0.185 175.931 176.600 -0.807 0.000 1.153 325 K CA 0.022 55.895 56.287 -0.690 0.000 0.974 325 K CB 1.076 32.799 32.500 -1.295 0.000 0.997 325 K HN 0.031 nan 8.250 nan 0.000 0.547 326 W N 1.555 122.879 121.300 0.041 0.000 2.950 326 W HA 0.285 4.940 4.660 -0.009 0.000 0.340 326 W C 0.067 176.624 176.519 0.064 0.000 1.139 326 W CA -0.968 56.414 57.345 0.063 0.000 1.188 326 W CB 1.425 30.988 29.460 0.173 0.000 1.426 326 W HN -0.155 nan 8.180 nan 0.000 0.531 327 S N 0.584 116.478 115.700 0.323 0.000 2.646 327 S HA 0.402 4.867 4.470 -0.009 0.000 0.276 327 S C 1.015 175.727 174.600 0.186 0.000 1.222 327 S CA -0.494 57.824 58.200 0.197 0.000 1.014 327 S CB 2.125 65.418 63.200 0.155 0.000 0.991 327 S HN 0.496 nan 8.310 nan 0.000 0.533 328 R N 0.850 121.398 120.500 0.080 0.000 2.119 328 R HA -0.180 4.155 4.340 -0.009 0.000 0.246 328 R C 2.562 178.931 176.300 0.115 0.000 1.146 328 R CA 1.806 57.915 56.100 0.015 0.000 0.962 328 R CB -1.123 29.151 30.300 -0.044 0.000 0.863 328 R HN 0.854 nan 8.270 nan 0.000 0.442 329 A N 0.062 122.975 122.820 0.155 0.000 1.902 329 A HA -0.229 4.085 4.320 -0.009 0.000 0.217 329 A C 1.993 179.750 177.584 0.289 0.000 1.181 329 A CA 1.380 53.528 52.037 0.185 0.000 0.623 329 A CB -0.712 18.373 19.000 0.141 0.000 0.818 329 A HN 0.478 nan 8.150 nan 0.000 0.443 330 Y N 0.397 120.792 120.300 0.159 0.000 2.200 330 Y HA -0.103 4.441 4.550 -0.009 0.000 0.290 330 Y C 1.964 177.955 175.900 0.151 0.000 1.137 330 Y CA 1.457 59.663 58.100 0.176 0.000 1.163 330 Y CB -0.266 38.306 38.460 0.188 0.000 0.988 330 Y HN 0.267 nan 8.280 nan 0.000 0.518 331 I N -0.703 119.889 120.570 0.037 0.000 2.353 331 I HA -0.286 3.878 4.170 -0.009 0.000 0.248 331 I C 2.413 178.470 176.117 -0.100 0.000 1.119 331 I CA 1.611 62.828 61.300 -0.138 0.000 1.417 331 I CB -0.622 37.334 38.000 -0.073 0.000 1.078 331 I HN 0.277 nan 8.210 nan 0.000 0.421 332 H N 0.657 119.686 119.070 -0.067 0.000 2.289 332 H HA -0.337 4.214 4.556 -0.009 0.000 0.296 332 H C 2.371 177.676 175.328 -0.038 0.000 1.091 332 H CA 2.611 58.645 56.048 -0.024 0.000 1.274 332 H CB -0.278 29.529 29.762 0.073 0.000 1.364 332 H HN 0.428 nan 8.280 nan 0.000 0.490 333 H N -0.124 118.911 119.070 -0.057 0.000 2.319 333 H HA -0.103 4.448 4.556 -0.009 0.000 0.299 333 H C 2.284 177.471 175.328 -0.235 0.000 1.092 333 H CA 2.203 58.173 56.048 -0.129 0.000 1.302 333 H CB -0.491 29.265 29.762 -0.010 0.000 1.373 333 H HN 0.424 nan 8.280 nan 0.000 0.497 334 L N -0.167 120.705 121.223 -0.586 0.000 2.046 334 L HA -0.167 4.168 4.340 -0.009 0.000 0.208 334 L C 2.397 179.011 176.870 -0.428 0.000 1.077 334 L CA 0.912 55.389 54.840 -0.606 0.000 0.747 334 L CB -0.378 41.348 42.059 -0.555 0.000 0.896 334 L HN 0.378 nan 8.230 nan 0.000 0.432 335 I N -0.361 120.007 120.570 -0.337 0.000 2.286 335 I HA -0.200 3.965 4.170 -0.009 0.000 0.245 335 I C 2.682 178.644 176.117 -0.258 0.000 1.104 335 I CA 1.336 62.484 61.300 -0.253 0.000 1.397 335 I CB -0.953 36.928 38.000 -0.197 0.000 1.072 335 I HN 0.300 nan 8.210 nan 0.000 0.417 336 R N 0.704 121.008 120.500 -0.328 0.000 2.115 336 R HA -0.057 4.277 4.340 -0.009 0.000 0.230 336 R C 2.016 178.174 176.300 -0.237 0.000 1.111 336 R CA 1.315 57.246 56.100 -0.282 0.000 0.976 336 R CB -0.175 29.913 30.300 -0.353 0.000 0.870 336 R HN 0.302 nan 8.270 nan 0.000 0.445 337 A N 0.036 122.665 122.820 -0.319 0.000 2.238 337 A HA 0.175 4.490 4.320 -0.009 0.000 0.208 337 A C 1.320 178.783 177.584 -0.201 0.000 1.177 337 A CA 0.736 52.611 52.037 -0.271 0.000 0.804 337 A CB -0.044 18.704 19.000 -0.419 0.000 0.823 337 A HN 0.422 nan 8.150 nan 0.000 0.482 338 G N -0.140 108.543 108.800 -0.194 0.000 2.198 338 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.260 338 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.260 338 G C -0.222 174.593 174.900 -0.142 0.000 1.025 338 G CA 0.329 45.342 45.100 -0.145 0.000 0.769 338 G HN 0.499 nan 8.290 nan 0.000 0.507 339 E N -0.644 119.445 120.200 -0.186 0.000 2.338 339 E HA 0.339 4.684 4.350 -0.009 0.000 0.272 339 E C 1.828 178.342 176.600 -0.144 0.000 1.029 339 E CA -0.622 55.680 56.400 -0.163 0.000 0.872 339 E CB 0.758 30.333 29.700 -0.209 0.000 1.015 339 E HN 0.297 nan 8.360 nan 0.000 0.417 340 I N 2.089 122.596 120.570 -0.105 0.000 2.264 340 I HA -0.306 3.859 4.170 -0.009 0.000 0.248 340 I C 2.198 178.249 176.117 -0.110 0.000 1.111 340 I CA 0.743 61.989 61.300 -0.091 0.000 1.382 340 I CB -0.178 37.784 38.000 -0.063 0.000 1.060 340 I HN 0.403 nan 8.210 nan 0.000 0.418 341 L N 1.155 122.300 121.223 -0.129 0.000 2.187 341 L HA -0.110 4.225 4.340 -0.009 0.000 0.213 341 L C 2.240 178.982 176.870 -0.214 0.000 1.100 341 L CA 1.918 56.659 54.840 -0.166 0.000 0.765 341 L CB -1.036 40.918 42.059 -0.175 0.000 0.904 341 L HN 0.188 nan 8.230 nan 0.000 0.437 342 G N -1.287 107.378 108.800 -0.225 0.000 2.402 342 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.216 342 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.216 342 G C 1.599 176.406 174.900 -0.154 0.000 1.162 342 G CA 0.653 45.614 45.100 -0.232 0.000 0.777 342 G HN 0.586 nan 8.290 nan 0.000 0.539 343 A N 0.595 123.343 122.820 -0.121 0.000 1.898 343 A HA 0.072 4.387 4.320 -0.009 0.000 0.216 343 A C 2.452 180.001 177.584 -0.057 0.000 1.181 343 A CA 1.734 53.725 52.037 -0.077 0.000 0.620 343 A CB -0.356 18.606 19.000 -0.064 0.000 0.819 343 A HN 0.369 nan 8.150 nan 0.000 0.442 344 M N -0.501 119.055 119.600 -0.072 0.000 2.065 344 M HA -0.155 4.320 4.480 -0.009 0.000 0.259 344 M C 2.108 178.384 176.300 -0.040 0.000 1.069 344 M CA 1.649 56.918 55.300 -0.052 0.000 1.110 344 M CB -0.533 32.025 32.600 -0.070 0.000 1.328 344 M HN 0.374 nan 8.290 nan 0.000 0.405 345 L N -0.924 120.241 121.223 -0.096 0.000 2.056 345 L HA -0.182 4.153 4.340 -0.009 0.000 0.207 345 L C 2.668 179.554 176.870 0.026 0.000 1.078 345 L CA 0.724 55.527 54.840 -0.062 0.000 0.749 345 L CB -0.607 41.342 42.059 -0.183 0.000 0.901 345 L HN 0.381 nan 8.230 nan 0.000 0.433 346 M N -0.556 119.040 119.600 -0.007 0.000 2.117 346 M HA -0.149 4.326 4.480 -0.009 0.000 0.262 346 M C 2.337 178.697 176.300 0.101 0.000 1.065 346 M CA 1.827 57.149 55.300 0.036 0.000 1.114 346 M CB -1.315 31.274 32.600 -0.018 0.000 1.361 346 M HN 0.241 nan 8.290 nan 0.000 0.408 347 T N -0.130 114.464 114.554 0.066 0.000 2.821 347 T HA -0.158 4.186 4.350 -0.009 0.000 0.267 347 T C 1.749 176.515 174.700 0.109 0.000 1.046 347 T CA 1.511 63.663 62.100 0.086 0.000 1.139 347 T CB -0.164 68.734 68.868 0.048 0.000 0.871 347 T HN 0.481 nan 8.240 nan 0.000 0.454 348 E N 0.292 120.558 120.200 0.111 0.000 2.051 348 E HA -0.249 4.096 4.350 -0.009 0.000 0.192 348 E C 2.093 178.790 176.600 0.161 0.000 0.991 348 E CA 1.310 57.789 56.400 0.132 0.000 0.799 348 E CB -0.132 29.651 29.700 0.139 0.000 0.748 348 E HN 0.665 nan 8.360 nan 0.000 0.449 349 H N 0.637 119.778 119.070 0.119 0.000 2.290 349 H HA -0.093 4.458 4.556 -0.008 0.000 0.298 349 H C 1.906 177.336 175.328 0.171 0.000 1.087 349 H CA 2.392 58.520 56.048 0.133 0.000 1.291 349 H CB -0.159 29.656 29.762 0.089 0.000 1.369 349 H HN 0.137 nan 8.280 nan 0.000 0.492 350 N N 0.319 119.029 118.700 0.018 0.000 2.120 350 N HA -0.124 4.611 4.740 -0.009 0.000 0.188 350 N C 2.122 177.736 175.510 0.172 0.000 1.024 350 N CA 1.559 54.675 53.050 0.109 0.000 0.852 350 N CB -0.216 38.476 38.487 0.341 0.000 1.003 350 N HN 0.481 nan 8.380 nan 0.000 0.424 351 I N 0.681 121.335 120.570 0.141 0.000 2.394 351 I HA -0.167 3.998 4.170 -0.009 0.000 0.251 351 I C 2.176 178.342 176.117 0.083 0.000 1.136 351 I CA 0.626 62.004 61.300 0.129 0.000 1.425 351 I CB -0.238 37.838 38.000 0.126 0.000 1.079 351 I HN 0.053 nan 8.210 nan 0.000 0.425 352 A N 0.854 123.704 122.820 0.051 0.000 1.898 352 A HA -0.242 4.072 4.320 -0.009 0.000 0.216 352 A C 2.224 179.794 177.584 -0.023 0.000 1.181 352 A CA 1.238 53.300 52.037 0.042 0.000 0.620 352 A CB -0.904 18.144 19.000 0.080 0.000 0.819 352 A HN 0.441 nan 8.150 nan 0.000 0.442 353 F N -0.652 119.125 119.950 -0.289 0.000 2.095 353 F HA -0.223 4.299 4.527 -0.009 0.000 0.298 353 F C 2.109 177.675 175.800 -0.391 0.000 1.104 353 F CA 1.915 59.672 58.000 -0.406 0.000 1.232 353 F CB -0.399 38.221 39.000 -0.634 0.000 0.987 353 F HN 0.306 nan 8.300 nan 0.000 0.475 354 Y N 0.478 120.562 120.300 -0.360 0.000 2.224 354 Y HA -0.258 4.287 4.550 -0.009 0.000 0.289 354 Y C 2.602 178.238 175.900 -0.441 0.000 1.146 354 Y CA 1.635 59.363 58.100 -0.620 0.000 1.182 354 Y CB -0.555 37.211 38.460 -1.157 0.000 0.983 354 Y HN 0.118 nan 8.280 nan 0.000 0.524 355 Q N 0.124 119.871 119.800 -0.089 0.000 2.119 355 Q HA -0.201 4.134 4.340 -0.009 0.000 0.201 355 Q C 2.088 178.063 176.000 -0.043 0.000 0.972 355 Q CA 1.368 57.166 55.803 -0.009 0.000 0.847 355 Q CB -0.431 28.343 28.738 0.060 0.000 0.903 355 Q HN 0.634 nan 8.270 nan 0.000 0.433 356 Q N 0.206 119.963 119.800 -0.072 0.000 2.124 356 Q HA -0.141 4.194 4.340 -0.009 0.000 0.202 356 Q C 2.131 178.115 176.000 -0.026 0.000 0.977 356 Q CA 0.883 56.681 55.803 -0.008 0.000 0.850 356 Q CB -0.180 28.614 28.738 0.092 0.000 0.901 356 Q HN 0.190 nan 8.270 nan 0.000 0.429 357 L N 0.269 121.385 121.223 -0.179 0.000 1.989 357 L HA -0.223 4.112 4.340 -0.009 0.000 0.211 357 L C 2.024 178.804 176.870 -0.150 0.000 1.071 357 L CA 1.811 56.578 54.840 -0.122 0.000 0.749 357 L CB -0.397 41.417 42.059 -0.408 0.000 0.890 357 L HN 0.225 nan 8.230 nan 0.000 0.431 358 M N -1.045 118.476 119.600 -0.132 0.000 2.159 358 M HA -0.191 4.284 4.480 -0.009 0.000 0.263 358 M C 2.337 178.569 176.300 -0.113 0.000 1.063 358 M CA 1.589 56.837 55.300 -0.087 0.000 1.110 358 M CB -1.543 31.067 32.600 0.016 0.000 1.374 358 M HN 0.404 nan 8.290 nan 0.000 0.411 359 Q N 0.957 120.700 119.800 -0.096 0.000 2.124 359 Q HA -0.097 4.238 4.340 -0.009 0.000 0.202 359 Q C 1.869 177.757 176.000 -0.187 0.000 0.977 359 Q CA 1.762 57.503 55.803 -0.103 0.000 0.850 359 Q CB -0.116 28.587 28.738 -0.058 0.000 0.901 359 Q HN 0.479 nan 8.270 nan 0.000 0.429 360 K N -0.450 119.791 120.400 -0.265 0.000 2.148 360 K HA -0.047 4.268 4.320 -0.009 0.000 0.204 360 K C 2.057 178.224 176.600 -0.721 0.000 1.050 360 K CA 1.216 57.209 56.287 -0.489 0.000 0.942 360 K CB -0.087 32.072 32.500 -0.568 0.000 0.724 360 K HN 0.268 nan 8.250 nan 0.000 0.446 361 I N 0.766 120.989 120.570 -0.577 0.000 2.163 361 I HA -0.266 3.899 4.170 -0.009 0.000 0.240 361 I C 2.433 178.323 176.117 -0.377 0.000 1.081 361 I CA 1.217 62.233 61.300 -0.473 0.000 1.353 361 I CB -0.182 37.635 38.000 -0.304 0.000 1.054 361 I HN 0.118 nan 8.210 nan 0.000 0.407 362 R N 0.645 120.988 120.500 -0.261 0.000 2.083 362 R HA -0.180 4.155 4.340 -0.009 0.000 0.237 362 R C 1.938 178.138 176.300 -0.167 0.000 1.137 362 R CA 1.757 57.745 56.100 -0.186 0.000 0.951 362 R CB -0.457 29.773 30.300 -0.116 0.000 0.851 362 R HN 0.374 nan 8.270 nan 0.000 0.434 363 D N 0.136 120.433 120.400 -0.172 0.000 2.117 363 D HA -0.121 4.514 4.640 -0.009 0.000 0.197 363 D C 2.058 178.289 176.300 -0.115 0.000 0.987 363 D CA 1.823 55.744 54.000 -0.131 0.000 0.829 363 D CB -0.250 40.472 40.800 -0.130 0.000 0.961 363 D HN 0.228 nan 8.370 nan 0.000 0.460 364 S N 0.180 115.787 115.700 -0.153 0.000 2.402 364 S HA -0.075 4.390 4.470 -0.009 0.000 0.229 364 S C 2.236 176.851 174.600 0.026 0.000 1.021 364 S CA 0.417 58.595 58.200 -0.037 0.000 0.974 364 S CB -0.526 62.681 63.200 0.011 0.000 0.800 364 S HN 0.231 nan 8.310 nan 0.000 0.484 365 I N 1.942 122.473 120.570 -0.065 0.000 2.252 365 I HA -0.115 4.050 4.170 -0.009 0.000 0.245 365 I C 2.598 178.694 176.117 -0.034 0.000 1.102 365 I CA 1.167 62.433 61.300 -0.056 0.000 1.385 365 I CB -0.521 37.361 38.000 -0.196 0.000 1.064 365 I HN 0.281 nan 8.210 nan 0.000 0.414 366 S N 0.213 115.878 115.700 -0.060 0.000 2.419 366 S HA -0.179 4.286 4.470 -0.009 0.000 0.233 366 S C 1.586 176.172 174.600 -0.023 0.000 1.016 366 S CA 1.242 59.415 58.200 -0.045 0.000 0.974 366 S CB -0.292 62.875 63.200 -0.054 0.000 0.786 366 S HN 0.493 nan 8.310 nan 0.000 0.492 367 E N -0.083 120.110 120.200 -0.012 0.000 2.481 367 E HA 0.266 4.611 4.350 -0.009 0.000 0.198 367 E C 0.959 177.574 176.600 0.024 0.000 1.027 367 E CA 0.091 56.493 56.400 0.002 0.000 0.900 367 E CB 0.324 30.023 29.700 -0.001 0.000 0.993 367 E HN 0.460 nan 8.360 nan 0.000 0.482 368 G N 2.974 111.797 108.800 0.039 0.000 2.221 368 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.265 368 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.265 368 G C 0.501 175.448 174.900 0.079 0.000 1.041 368 G CA 0.704 45.839 45.100 0.058 0.000 0.807 368 G HN 0.412 nan 8.290 nan 0.000 0.502 369 R N -1.497 119.067 120.500 0.106 0.000 2.659 369 R HA 0.458 4.793 4.340 -0.009 0.000 0.418 369 R C 1.272 177.690 176.300 0.197 0.000 1.076 369 R CA -0.273 55.898 56.100 0.117 0.000 1.093 369 R CB -0.134 30.220 30.300 0.089 0.000 1.400 369 R HN 0.234 nan 8.270 nan 0.000 0.583 370 F N 1.905 121.895 119.950 0.066 0.000 2.186 370 F HA -0.057 4.464 4.527 -0.010 0.000 0.299 370 F C 2.298 178.187 175.800 0.148 0.000 1.090 370 F CA 1.563 59.629 58.000 0.110 0.000 1.307 370 F CB -0.087 38.949 39.000 0.060 0.000 1.019 370 F HN 0.176 nan 8.300 nan 0.000 0.489 371 S N -0.357 115.281 115.700 -0.103 0.000 2.382 371 S HA -0.278 4.187 4.470 -0.009 0.000 0.228 371 S C 2.116 176.635 174.600 -0.134 0.000 1.027 371 S CA 1.622 59.696 58.200 -0.209 0.000 0.991 371 S CB -0.531 62.623 63.200 -0.077 0.000 0.823 371 S HN 0.565 nan 8.310 nan 0.000 0.469 372 Q N 0.260 120.045 119.800 -0.024 0.000 2.079 372 Q HA -0.028 4.307 4.340 -0.009 0.000 0.200 372 Q C 1.760 177.768 176.000 0.013 0.000 0.974 372 Q CA 1.932 57.736 55.803 0.003 0.000 0.840 372 Q CB -0.865 27.897 28.738 0.040 0.000 0.898 372 Q HN 0.671 nan 8.270 nan 0.000 0.430 373 F N 0.371 120.292 119.950 -0.048 0.000 2.095 373 F HA -0.194 4.327 4.527 -0.010 0.000 0.298 373 F C 1.884 177.676 175.800 -0.013 0.000 1.104 373 F CA 1.804 59.800 58.000 -0.007 0.000 1.232 373 F CB -0.735 38.309 39.000 0.073 0.000 0.987 373 F HN 0.132 nan 8.300 nan 0.000 0.475 374 A N -0.153 122.515 122.820 -0.254 0.000 1.908 374 A HA -0.278 4.036 4.320 -0.009 0.000 0.218 374 A C 2.177 179.677 177.584 -0.140 0.000 1.181 374 A CA 1.876 53.742 52.037 -0.285 0.000 0.627 374 A CB -1.097 17.648 19.000 -0.424 0.000 0.818 374 A HN 0.617 nan 8.150 nan 0.000 0.445 375 Q N -0.232 119.490 119.800 -0.129 0.000 2.020 375 Q HA -0.217 4.118 4.340 -0.009 0.000 0.202 375 Q C 1.472 177.434 176.000 -0.064 0.000 0.982 375 Q CA 2.094 57.859 55.803 -0.063 0.000 0.838 375 Q CB -0.187 28.520 28.738 -0.052 0.000 0.899 375 Q HN 0.596 nan 8.270 nan 0.000 0.423 376 D N -0.259 120.078 120.400 -0.105 0.000 2.123 376 D HA -0.171 4.463 4.640 -0.009 0.000 0.196 376 D C 1.561 177.783 176.300 -0.129 0.000 0.992 376 D CA 1.064 55.003 54.000 -0.102 0.000 0.833 376 D CB -0.455 40.286 40.800 -0.099 0.000 0.954 376 D HN 0.306 nan 8.370 nan 0.000 0.455 377 F N 2.027 121.727 119.950 -0.418 0.000 2.069 377 F HA -0.188 4.333 4.527 -0.009 0.000 0.298 377 F C 2.286 178.040 175.800 -0.076 0.000 1.113 377 F CA 1.618 59.403 58.000 -0.359 0.000 1.214 377 F CB -0.123 38.466 39.000 -0.685 0.000 0.978 377 F HN -0.200 nan 8.300 nan 0.000 0.474 378 R N 0.225 120.630 120.500 -0.160 0.000 2.096 378 R HA -0.088 4.247 4.340 -0.009 0.000 0.235 378 R C 2.471 178.802 176.300 0.052 0.000 1.127 378 R CA 1.101 57.189 56.100 -0.021 0.000 0.968 378 R CB -0.856 29.573 30.300 0.215 0.000 0.861 378 R HN 0.436 nan 8.270 nan 0.000 0.440 379 A N 1.073 123.893 122.820 0.001 0.000 1.933 379 A HA -0.185 4.130 4.320 -0.009 0.000 0.218 379 A C 2.126 179.708 177.584 -0.004 0.000 1.175 379 A CA 1.362 53.411 52.037 0.020 0.000 0.628 379 A CB -0.360 18.639 19.000 -0.001 0.000 0.814 379 A HN 0.217 nan 8.150 nan 0.000 0.444 380 R N -2.714 117.749 120.500 -0.061 0.000 2.140 380 R HA -0.019 4.316 4.340 -0.009 0.000 0.213 380 R C 1.958 178.198 176.300 -0.101 0.000 1.059 380 R CA 0.945 57.016 56.100 -0.049 0.000 1.000 380 R CB -0.305 29.987 30.300 -0.014 0.000 0.910 380 R HN 0.570 nan 8.270 nan 0.000 0.455 381 Y N -0.405 119.629 120.300 -0.443 0.000 2.314 381 Y HA -0.093 4.452 4.550 -0.008 0.000 0.293 381 Y C 0.613 176.077 175.900 -0.726 0.000 1.129 381 Y CA 1.441 59.128 58.100 -0.689 0.000 1.201 381 Y CB 0.235 37.923 38.460 -1.287 0.000 0.999 381 Y HN -0.007 nan 8.280 nan 0.000 0.541 382 F N -0.408 119.515 119.950 -0.046 0.000 2.639 382 F HA 0.439 4.960 4.527 -0.009 0.000 0.302 382 F C 1.314 177.081 175.800 -0.055 0.000 1.097 382 F CA -0.253 57.716 58.000 -0.052 0.000 1.294 382 F CB -0.917 38.088 39.000 0.008 0.000 1.027 382 F HN -0.025 nan 8.300 nan 0.000 0.550 383 A N 0.000 122.843 122.820 0.039 0.000 2.254 383 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 383 A CA 0.000 52.053 52.037 0.026 0.000 0.836 383 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486