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 1q7y_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 0.799 120.598 119.800 -0.003 0.000 2.389 2 Q HA -0.071 4.269 4.340 0.000 0.000 0.320 2 Q C -2.257 173.741 176.000 -0.003 0.000 1.284 2 Q CA 0.483 56.284 55.803 -0.004 0.000 0.829 2 Q CB -1.214 27.520 28.738 -0.007 0.000 0.948 2 Q HN 0.326 nan 8.270 nan 0.000 0.310 3 P HA 0.137 nan 4.420 nan 0.000 0.269 3 P C -0.084 177.216 177.300 -0.001 0.000 1.209 3 P CA -0.018 63.082 63.100 -0.000 0.000 0.776 3 P CB 0.693 32.394 31.700 0.002 0.000 0.876 4 S N 1.897 117.596 115.700 -0.000 0.000 2.596 4 S HA 0.401 4.871 4.470 0.000 0.000 0.260 4 S C 0.191 174.792 174.600 0.002 0.000 1.336 4 S CA -0.170 58.029 58.200 -0.000 0.000 0.993 4 S CB 0.188 63.388 63.200 0.000 0.000 0.923 4 S HN 0.539 nan 8.310 nan 0.000 0.567 5 R N 0.797 121.299 120.500 0.002 0.000 2.907 5 R HA 0.243 4.583 4.340 0.000 0.000 0.246 5 R C -3.318 172.986 176.300 0.007 0.000 1.082 5 R CA -1.005 55.098 56.100 0.006 0.000 1.003 5 R CB 0.180 30.483 30.300 0.005 0.000 1.261 5 R HN 0.465 nan 8.270 nan 0.000 0.474 6 P HA 0.225 nan 4.420 nan 0.000 0.272 6 P C -0.950 176.361 177.300 0.017 0.000 1.230 6 P CA -0.561 62.548 63.100 0.015 0.000 0.788 6 P CB 0.469 32.183 31.700 0.022 0.000 0.949 7 R N 0.783 121.293 120.500 0.016 0.000 2.827 7 R HA 0.244 4.584 4.340 0.000 0.000 0.269 7 R C -0.259 176.064 176.300 0.040 0.000 1.048 7 R CA 0.079 56.186 56.100 0.011 0.000 1.173 7 R CB -0.119 30.179 30.300 -0.004 0.000 1.070 7 R HN 0.114 nan 8.270 nan 0.000 0.498 8 K N 1.439 121.863 120.400 0.040 0.000 2.285 8 K HA 0.383 4.703 4.320 0.000 0.000 0.286 8 K C 0.239 176.977 176.600 0.231 0.000 1.072 8 K CA 0.643 56.993 56.287 0.106 0.000 0.913 8 K CB 0.627 33.186 32.500 0.097 0.000 1.067 8 K HN 0.944 nan 8.250 nan 0.000 0.479 9 G N 1.454 110.403 108.800 0.247 0.000 2.758 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 9 G C -0.481 174.610 174.900 0.317 0.000 1.389 9 G CA -0.317 44.992 45.100 0.348 0.000 0.845 9 G HN 0.591 nan 8.290 nan 0.000 0.572 10 S N -0.684 115.195 115.700 0.297 0.000 2.578 10 S HA 0.633 5.103 4.470 0.000 0.000 0.283 10 S C 0.721 175.543 174.600 0.370 0.000 1.195 10 S CA -0.790 57.591 58.200 0.302 0.000 1.050 10 S CB 1.216 64.640 63.200 0.374 0.000 1.012 10 S HN 1.048 nan 8.310 nan 0.000 0.511 11 L N 4.557 125.925 121.223 0.243 0.000 2.912 11 L HA 0.408 4.748 4.340 0.000 0.000 0.240 11 L C 1.498 178.433 176.870 0.109 0.000 1.262 11 L CA 0.368 55.328 54.840 0.199 0.000 1.058 11 L CB -0.096 42.026 42.059 0.104 0.000 1.383 11 L HN 0.964 nan 8.230 nan 0.000 0.512 12 G N -2.293 106.556 108.800 0.083 0.000 3.519 12 G HA2 0.116 4.076 3.960 0.000 0.000 0.269 12 G HA3 0.116 4.076 3.960 0.000 0.000 0.269 12 G C 0.326 174.961 174.900 -0.441 0.000 1.028 12 G CA 0.068 45.054 45.100 -0.191 0.000 0.809 12 G HN 0.220 nan 8.290 nan 0.000 0.521 13 F N 0.855 120.792 119.950 -0.022 0.000 2.810 13 F HA 0.464 4.991 4.527 0.000 0.000 0.353 13 F C 1.041 176.789 175.800 -0.087 0.000 1.227 13 F CA -1.002 56.951 58.000 -0.079 0.000 1.210 13 F CB 1.185 40.098 39.000 -0.145 0.000 1.039 13 F HN 0.105 nan 8.300 nan 0.000 0.509 14 G N 0.449 109.311 108.800 0.103 0.000 2.644 14 G HA2 0.665 4.625 3.960 0.000 0.000 0.307 14 G HA3 0.665 4.625 3.960 0.000 0.000 0.307 14 G C -2.239 172.700 174.900 0.065 0.000 1.250 14 G CA -1.301 43.856 45.100 0.095 0.000 0.996 14 G HN -0.062 nan 8.290 nan 0.000 0.489 15 P HA 0.303 nan 4.420 nan 0.000 0.273 15 P C -0.561 176.791 177.300 0.087 0.000 1.250 15 P CA -0.512 62.649 63.100 0.102 0.000 0.793 15 P CB 1.084 32.841 31.700 0.096 0.000 1.011 16 R N 0.296 120.855 120.500 0.098 0.000 4.518 16 R HA 0.118 4.458 4.340 0.000 0.000 0.243 16 R C 0.578 177.011 176.300 0.222 0.000 1.720 16 R CA -0.107 56.011 56.100 0.030 0.000 1.526 16 R CB -0.673 29.584 30.300 -0.072 0.000 1.425 16 R HN 0.437 nan 8.270 nan 0.000 0.787 17 K N -0.560 119.973 120.400 0.221 0.000 2.118 17 K HA 0.405 4.725 4.320 0.000 0.000 0.254 17 K C -0.496 176.222 176.600 0.196 0.000 0.961 17 K CA -0.884 55.519 56.287 0.193 0.000 0.876 17 K CB 1.560 34.136 32.500 0.126 0.000 1.077 17 K HN -0.039 nan 8.250 nan 0.000 0.440 18 R N 1.054 121.627 120.500 0.121 0.000 2.619 18 R HA -0.060 4.280 4.340 0.000 0.000 0.268 18 R C 0.215 176.605 176.300 0.150 0.000 0.990 18 R CA 0.295 56.487 56.100 0.153 0.000 1.092 18 R CB 0.431 30.820 30.300 0.147 0.000 0.935 18 R HN 0.708 nan 8.270 nan 0.000 0.415 19 S N 1.039 116.808 115.700 0.116 0.000 2.576 19 S HA 0.010 4.480 4.470 0.000 0.000 0.276 19 S C 1.131 175.772 174.600 0.069 0.000 1.339 19 S CA -0.497 57.708 58.200 0.010 0.000 1.039 19 S CB 1.245 64.323 63.200 -0.204 0.000 0.902 19 S HN 0.598 nan 8.310 nan 0.000 0.516 20 T N 3.191 117.767 114.554 0.036 0.000 2.770 20 T HA 0.069 4.419 4.350 0.000 0.000 0.263 20 T C 0.366 175.092 174.700 0.042 0.000 1.039 20 T CA 0.922 63.051 62.100 0.049 0.000 1.142 20 T CB -0.071 68.817 68.868 0.034 0.000 0.868 20 T HN 0.538 nan 8.240 nan 0.000 0.435 21 S N 0.875 116.573 115.700 -0.003 0.000 2.498 21 S HA 0.271 4.741 4.470 0.000 0.000 0.317 21 S C 0.786 175.348 174.600 -0.064 0.000 1.090 21 S CA -0.638 57.557 58.200 -0.008 0.000 1.089 21 S CB 2.191 65.382 63.200 -0.015 0.000 0.997 21 S HN 0.422 nan 8.310 nan 0.000 0.470 22 E N 2.744 122.929 120.200 -0.024 0.000 2.171 22 E HA -0.144 4.206 4.350 0.000 0.000 0.197 22 E C 0.028 176.551 176.600 -0.129 0.000 0.997 22 E CA 0.958 57.301 56.400 -0.095 0.000 0.810 22 E CB 0.180 29.910 29.700 0.050 0.000 0.738 22 E HN 0.490 nan 8.360 nan 0.000 0.467 23 T N 3.329 117.835 114.554 -0.080 0.000 2.729 23 T HA 0.218 4.568 4.350 0.000 0.000 0.296 23 T C -2.513 172.106 174.700 -0.136 0.000 0.928 23 T CA -1.535 60.503 62.100 -0.103 0.000 1.045 23 T CB 1.360 70.197 68.868 -0.051 0.000 0.902 23 T HN 0.066 nan 8.240 nan 0.000 0.500 24 P HA 0.118 nan 4.420 nan 0.000 0.267 24 P C -0.471 176.656 177.300 -0.287 0.000 1.200 24 P CA -0.261 62.670 63.100 -0.282 0.000 0.772 24 P CB 0.492 31.956 31.700 -0.392 0.000 0.855 25 R N 3.109 123.452 120.500 -0.262 0.000 2.422 25 R HA 0.354 4.694 4.340 0.000 0.000 0.307 25 R C -0.331 175.843 176.300 -0.209 0.000 1.004 25 R CA -0.676 55.324 56.100 -0.167 0.000 0.882 25 R CB -0.053 30.217 30.300 -0.050 0.000 1.164 25 R HN 0.435 nan 8.270 nan 0.000 0.489 26 F N 1.931 121.766 119.950 -0.192 0.000 2.595 26 F HA -0.095 4.432 4.527 0.000 0.000 0.359 26 F C 1.842 177.403 175.800 -0.399 0.000 1.147 26 F CA 0.567 58.316 58.000 -0.417 0.000 1.341 26 F CB 0.599 39.065 39.000 -0.890 0.000 1.104 26 F HN 0.566 nan 8.300 nan 0.000 0.603 27 N N -0.884 117.719 118.700 -0.161 0.000 2.177 27 N HA 0.210 4.950 4.740 0.000 0.000 0.218 27 N C -0.890 174.485 175.510 -0.225 0.000 1.182 27 N CA -0.188 52.775 53.050 -0.145 0.000 0.882 27 N CB 0.682 39.122 38.487 -0.078 0.000 1.052 27 N HN 0.315 nan 8.380 nan 0.000 0.519 28 S N -0.578 114.854 115.700 -0.447 0.000 2.550 28 S HA 0.470 4.940 4.470 0.000 0.000 0.270 28 S C -1.945 172.235 174.600 -0.700 0.000 1.145 28 S CA -0.774 57.183 58.200 -0.404 0.000 0.852 28 S CB 0.915 64.000 63.200 -0.191 0.000 1.119 28 S HN 0.331 nan 8.310 nan 0.000 0.465 29 W N 1.202 122.467 121.300 -0.059 0.000 2.936 29 W HA 0.542 5.202 4.660 0.000 0.000 0.338 29 W C -2.576 173.895 176.519 -0.081 0.000 1.121 29 W CA -1.874 55.412 57.345 -0.098 0.000 1.209 29 W CB 0.216 29.630 29.460 -0.077 0.000 1.420 29 W HN 0.419 nan 8.180 nan 0.000 0.516 30 P HA 0.006 nan 4.420 nan 0.000 0.271 30 P C -0.112 177.232 177.300 0.074 0.000 1.233 30 P CA -0.021 63.129 63.100 0.082 0.000 0.795 30 P CB 0.432 32.172 31.700 0.066 0.000 0.936 31 S N -0.507 115.215 115.700 0.037 0.000 2.610 31 S HA 0.196 4.667 4.470 0.000 0.000 0.273 31 S C -0.116 174.487 174.600 0.005 0.000 1.274 31 S CA -0.758 57.455 58.200 0.022 0.000 1.023 31 S CB 0.408 63.615 63.200 0.012 0.000 0.962 31 S HN 0.281 nan 8.310 nan 0.000 0.523 32 D N 2.257 122.655 120.400 -0.003 0.000 2.545 32 D HA 0.149 4.789 4.640 0.000 0.000 0.227 32 D C 0.146 176.433 176.300 -0.021 0.000 1.150 32 D CA 0.241 54.229 54.000 -0.019 0.000 1.046 32 D CB 0.156 40.942 40.800 -0.023 0.000 1.098 32 D HN 0.560 nan 8.370 nan 0.000 0.502 33 D N 0.792 121.178 120.400 -0.024 0.000 2.685 33 D HA 0.046 4.686 4.640 0.000 0.000 0.257 33 D C 1.462 177.741 176.300 -0.036 0.000 1.472 33 D CA 0.050 54.035 54.000 -0.025 0.000 1.125 33 D CB 0.473 41.261 40.800 -0.019 0.000 0.969 33 D HN 0.294 nan 8.370 nan 0.000 0.281 34 G N 0.432 109.206 108.800 -0.043 0.000 2.332 34 G HA2 -0.072 3.888 3.960 0.000 0.000 0.311 34 G HA3 -0.072 3.888 3.960 0.000 0.000 0.311 34 G C 0.159 175.015 174.900 -0.072 0.000 1.392 34 G CA -0.151 44.915 45.100 -0.057 0.000 1.110 34 G HN 0.301 nan 8.290 nan 0.000 0.594 35 Q N 0.300 120.044 119.800 -0.093 0.000 2.454 35 Q HA 0.172 4.512 4.340 0.000 0.000 0.247 35 Q C -2.115 173.794 176.000 -0.152 0.000 1.028 35 Q CA -1.131 54.597 55.803 -0.125 0.000 0.910 35 Q CB 0.162 28.810 28.738 -0.149 0.000 1.276 35 Q HN 0.213 nan 8.270 nan 0.000 0.489 36 P HA 0.084 nan 4.420 nan 0.000 0.267 36 P C -0.689 176.479 177.300 -0.219 0.000 1.200 36 P CA 0.345 63.343 63.100 -0.170 0.000 0.772 36 P CB 0.529 32.127 31.700 -0.170 0.000 0.855 37 G N 0.329 109.120 108.800 -0.016 0.000 2.404 37 G HA2 0.319 4.279 3.960 0.000 0.000 0.298 37 G HA3 0.319 4.279 3.960 0.000 0.000 0.298 37 G C -1.391 173.506 174.900 -0.005 0.000 1.577 37 G CA -0.650 44.471 45.100 0.036 0.000 0.847 37 G HN 0.323 nan 8.290 nan 0.000 0.598 38 V N 1.033 120.935 119.914 -0.019 0.000 2.585 38 V HA 0.152 4.272 4.120 0.000 0.000 0.296 38 V C 0.895 176.956 176.094 -0.054 0.000 1.035 38 V CA 0.357 62.611 62.300 -0.077 0.000 1.084 38 V CB 1.299 33.060 31.823 -0.103 0.000 0.953 38 V HN 0.741 nan 8.190 nan 0.000 0.483 39 Q N 3.212 122.978 119.800 -0.056 0.000 2.399 39 Q HA 0.465 4.805 4.340 0.000 0.000 0.307 39 Q C 0.526 176.670 176.000 0.240 0.000 0.933 39 Q CA -0.004 55.822 55.803 0.038 0.000 0.995 39 Q CB 0.907 29.660 28.738 0.026 0.000 1.191 39 Q HN 0.972 nan 8.270 nan 0.000 0.426 40 G N 0.395 109.384 108.800 0.314 0.000 2.519 40 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 40 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 40 G C -2.204 173.100 174.900 0.674 0.000 1.507 40 G CA -0.505 44.922 45.100 0.544 0.000 0.806 40 G HN 0.088 nan 8.290 nan 0.000 0.523 41 F N -0.067 120.201 119.950 0.530 0.000 2.719 41 F HA 0.824 5.351 4.527 0.000 0.000 0.309 41 F C -0.321 175.737 175.800 0.431 0.000 1.138 41 F CA 0.086 58.338 58.000 0.420 0.000 0.943 41 F CB 1.857 41.087 39.000 0.384 0.000 1.304 41 F HN 1.140 nan 8.300 nan 0.000 0.445 42 A N 1.111 123.628 122.820 -0.505 0.000 2.475 42 A HA 1.040 5.360 4.320 0.000 0.000 0.281 42 A C -0.628 176.844 177.584 -0.186 0.000 1.263 42 A CA -0.286 51.650 52.037 -0.168 0.000 0.776 42 A CB 1.411 20.251 19.000 -0.266 0.000 1.347 42 A HN 1.748 nan 8.150 nan 0.000 0.443 43 G N -2.161 106.526 108.800 -0.187 0.000 2.494 43 G HA2 0.536 4.496 3.960 0.000 0.000 0.308 43 G HA3 0.536 4.496 3.960 0.000 0.000 0.308 43 G C -2.293 172.352 174.900 -0.426 0.000 1.263 43 G CA -0.394 44.643 45.100 -0.106 0.000 0.840 43 G HN 0.749 nan 8.290 nan 0.000 0.479 44 Y N 0.425 120.765 120.300 0.067 0.000 2.386 44 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 44 Y C 0.439 176.310 175.900 -0.049 0.000 1.002 44 Y CA -0.817 57.300 58.100 0.029 0.000 1.068 44 Y CB 2.378 40.898 38.460 0.101 0.000 1.203 44 Y HN 0.559 nan 8.280 nan 0.000 0.443 45 K N 1.568 121.952 120.400 -0.027 0.000 2.485 45 K HA 0.359 4.679 4.320 0.000 0.000 0.277 45 K C 0.301 176.580 176.600 -0.535 0.000 0.990 45 K CA 0.803 56.967 56.287 -0.205 0.000 0.994 45 K CB 0.697 33.083 32.500 -0.190 0.000 0.906 45 K HN 0.928 nan 8.250 nan 0.000 0.488 46 A N 3.216 125.575 122.820 -0.767 0.000 1.988 46 A HA 0.431 4.751 4.320 0.000 0.000 0.201 46 A C 0.728 177.599 177.584 -1.188 0.000 1.410 46 A CA 1.014 52.150 52.037 -1.501 0.000 0.832 46 A CB 0.281 18.579 19.000 -1.169 0.000 0.981 46 A HN 0.891 nan 8.150 nan 0.000 0.492 47 G N -1.618 106.615 108.800 -0.945 0.000 2.404 47 G HA2 0.447 4.407 3.960 0.000 0.000 0.253 47 G HA3 0.447 4.407 3.960 0.000 0.000 0.253 47 G C -1.305 173.339 174.900 -0.427 0.000 1.253 47 G CA -0.249 44.440 45.100 -0.685 0.000 0.917 47 G HN 0.310 nan 8.290 nan 0.000 0.480 48 M N 0.199 119.699 119.600 -0.167 0.000 2.569 48 M HA 0.705 5.185 4.480 0.000 0.000 0.279 48 M C -0.501 175.899 176.300 0.167 0.000 1.253 48 M CA -0.599 54.701 55.300 0.000 0.000 0.867 48 M CB 2.904 35.502 32.600 -0.004 0.000 1.727 48 M HN 1.169 nan 8.290 nan 0.000 0.467 49 T N -2.705 111.932 114.554 0.140 0.000 2.700 49 T HA 0.515 4.865 4.350 0.000 0.000 0.307 49 T C -1.444 173.358 174.700 0.170 0.000 1.580 49 T CA -1.137 61.069 62.100 0.177 0.000 0.992 49 T CB 1.252 70.170 68.868 0.082 0.000 1.577 49 T HN 0.817 nan 8.240 nan 0.000 0.496 50 H N -0.780 118.276 119.070 -0.023 0.000 2.615 50 H HA 0.896 5.452 4.556 0.000 0.000 0.346 50 H C -1.072 174.213 175.328 -0.072 0.000 1.200 50 H CA -1.421 54.611 56.048 -0.026 0.000 1.264 50 H CB 1.344 31.107 29.762 0.002 0.000 1.699 50 H HN 0.685 nan 8.280 nan 0.000 0.567 51 V N 1.062 120.981 119.914 0.009 0.000 2.925 51 V HA 0.386 4.506 4.120 0.000 0.000 0.311 51 V C -1.012 175.096 176.094 0.023 0.000 1.104 51 V CA -0.770 61.471 62.300 -0.099 0.000 0.954 51 V CB 2.170 33.947 31.823 -0.075 0.000 1.022 51 V HN 0.642 nan 8.190 nan 0.000 0.427 52 V N 6.961 126.902 119.914 0.045 0.000 2.439 52 V HA 0.559 4.679 4.120 0.000 0.000 0.282 52 V C -0.222 175.917 176.094 0.074 0.000 1.039 52 V CA -0.263 62.103 62.300 0.110 0.000 0.913 52 V CB 1.306 33.235 31.823 0.177 0.000 0.983 52 V HN 0.701 nan 8.190 nan 0.000 0.460 53 L N 4.455 125.717 121.223 0.065 0.000 2.257 53 L HA 0.645 4.985 4.340 0.000 0.000 0.257 53 L C -0.325 176.572 176.870 0.046 0.000 1.033 53 L CA -0.557 54.312 54.840 0.048 0.000 0.835 53 L CB 2.208 44.290 42.059 0.039 0.000 1.398 53 L HN 0.339 nan 8.230 nan 0.000 0.429 54 V N 1.666 121.602 119.914 0.037 0.000 2.350 54 V HA 0.301 4.421 4.120 0.000 0.000 0.276 54 V C 0.255 176.368 176.094 0.031 0.000 1.028 54 V CA -0.974 61.346 62.300 0.033 0.000 0.860 54 V CB 1.016 32.855 31.823 0.028 0.000 0.990 54 V HN 0.657 nan 8.190 nan 0.000 0.453 55 N N 4.043 122.762 118.700 0.032 0.000 2.315 55 N HA -0.114 4.626 4.740 0.000 0.000 0.270 55 N C 0.744 176.272 175.510 0.029 0.000 1.329 55 N CA 0.584 53.653 53.050 0.032 0.000 0.860 55 N CB 0.621 39.126 38.487 0.030 0.000 1.095 55 N HN 0.820 nan 8.380 nan 0.000 0.487 56 D N 2.570 122.989 120.400 0.032 0.000 2.324 56 D HA -0.071 4.569 4.640 0.000 0.000 0.212 56 D C -0.133 176.188 176.300 0.035 0.000 0.984 56 D CA 0.136 54.154 54.000 0.030 0.000 0.885 56 D CB 0.285 41.102 40.800 0.028 0.000 0.996 56 D HN 0.648 nan 8.370 nan 0.000 0.505 57 E N 1.977 122.201 120.200 0.041 0.000 2.498 57 E HA -0.032 4.318 4.350 0.000 0.000 0.252 57 E C -1.501 175.119 176.600 0.034 0.000 1.025 57 E CA -1.184 55.242 56.400 0.043 0.000 0.938 57 E CB 1.304 31.031 29.700 0.046 0.000 0.947 57 E HN 0.134 nan 8.360 nan 0.000 0.478 58 P HA -0.145 nan 4.420 nan 0.000 0.220 58 P C 0.191 177.504 177.300 0.022 0.000 1.148 58 P CA 1.057 64.172 63.100 0.025 0.000 0.803 58 P CB 0.318 32.032 31.700 0.025 0.000 0.782 59 N N -0.519 118.195 118.700 0.023 0.000 2.336 59 N HA 0.011 4.751 4.740 0.000 0.000 0.189 59 N C 0.572 176.093 175.510 0.020 0.000 1.113 59 N CA 0.260 53.321 53.050 0.020 0.000 0.858 59 N CB 0.187 38.685 38.487 0.019 0.000 0.970 59 N HN 0.094 nan 8.380 nan 0.000 0.471 60 S N 1.388 117.102 115.700 0.022 0.000 2.537 60 S HA 0.303 4.773 4.470 0.000 0.000 0.275 60 S C -1.743 172.869 174.600 0.019 0.000 1.272 60 S CA -1.421 56.792 58.200 0.022 0.000 1.050 60 S CB 1.507 64.723 63.200 0.026 0.000 0.961 60 S HN -0.100 nan 8.310 nan 0.000 0.496 61 P HA 0.085 nan 4.420 nan 0.000 0.234 61 P C 0.453 177.762 177.300 0.016 0.000 1.167 61 P CA 0.713 63.822 63.100 0.015 0.000 0.763 61 P CB 0.126 31.834 31.700 0.013 0.000 0.835 62 R N -0.245 120.266 120.500 0.019 0.000 2.432 62 R HA 0.092 4.432 4.340 0.000 0.000 0.260 62 R C 0.473 176.785 176.300 0.021 0.000 0.935 62 R CA -0.160 55.952 56.100 0.020 0.000 1.080 62 R CB -0.041 30.272 30.300 0.022 0.000 1.155 62 R HN 0.369 nan 8.270 nan 0.000 0.531 63 E N 0.515 120.727 120.200 0.021 0.000 2.558 63 E HA 0.012 4.362 4.350 0.000 0.000 0.255 63 E C 0.726 177.338 176.600 0.020 0.000 0.968 63 E CA 0.917 57.330 56.400 0.022 0.000 0.939 63 E CB 0.356 30.069 29.700 0.022 0.000 0.921 63 E HN 0.259 nan 8.360 nan 0.000 0.477 64 G N 3.413 112.226 108.800 0.022 0.000 2.213 64 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 64 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 64 G C 0.238 175.151 174.900 0.022 0.000 0.992 64 G CA 0.178 45.290 45.100 0.020 0.000 0.632 64 G HN 0.511 nan 8.290 nan 0.000 0.511 65 M N 0.883 120.497 119.600 0.023 0.000 2.371 65 M HA 0.505 4.985 4.480 0.000 0.000 0.301 65 M C 0.570 176.888 176.300 0.031 0.000 1.173 65 M CA -0.757 54.557 55.300 0.025 0.000 1.020 65 M CB 0.503 33.117 32.600 0.023 0.000 1.490 65 M HN -0.007 nan 8.290 nan 0.000 0.485 66 E N 1.617 121.837 120.200 0.033 0.000 2.425 66 E HA 0.120 4.470 4.350 0.000 0.000 0.258 66 E C -0.858 175.770 176.600 0.046 0.000 1.151 66 E CA 0.404 56.829 56.400 0.042 0.000 0.958 66 E CB 0.585 30.311 29.700 0.043 0.000 0.968 66 E HN 0.508 nan 8.360 nan 0.000 0.451 67 E N 0.061 120.296 120.200 0.058 0.000 2.883 67 E HA 0.079 4.429 4.350 0.000 0.000 0.355 67 E C -1.609 175.037 176.600 0.077 0.000 0.939 67 E CA -0.102 56.333 56.400 0.059 0.000 0.783 67 E CB 0.809 30.539 29.700 0.049 0.000 1.361 67 E HN 0.261 nan 8.360 nan 0.000 0.413 68 T N 2.339 116.947 114.554 0.090 0.000 2.814 68 T HA 0.310 4.660 4.350 0.000 0.000 0.297 68 T C -0.101 174.658 174.700 0.098 0.000 0.956 68 T CA -0.201 61.974 62.100 0.126 0.000 1.123 68 T CB 0.868 69.821 68.868 0.141 0.000 0.902 68 T HN 0.120 nan 8.240 nan 0.000 0.528 69 V N 6.431 126.411 119.914 0.109 0.000 2.769 69 V HA 0.446 4.566 4.120 0.000 0.000 0.312 69 V C -2.368 173.784 176.094 0.097 0.000 1.061 69 V CA -2.378 59.971 62.300 0.081 0.000 0.931 69 V CB 2.260 34.120 31.823 0.061 0.000 1.010 69 V HN 0.646 nan 8.190 nan 0.000 0.433 70 P HA 0.469 nan 4.420 nan 0.000 0.292 70 P C -1.350 175.978 177.300 0.048 0.000 1.287 70 P CA -0.239 62.899 63.100 0.064 0.000 0.800 70 P CB 1.253 32.972 31.700 0.032 0.000 0.945 71 V N 3.196 123.137 119.914 0.045 0.000 2.709 71 V HA 0.398 4.518 4.120 0.000 0.000 0.308 71 V C -0.051 176.040 176.094 -0.006 0.000 1.062 71 V CA -0.412 61.899 62.300 0.018 0.000 0.901 71 V CB 2.463 34.291 31.823 0.009 0.000 1.003 71 V HN 0.413 nan 8.190 nan 0.000 0.425 72 T N 3.684 118.223 114.554 -0.024 0.000 2.799 72 T HA 0.514 4.864 4.350 0.000 0.000 0.286 72 T C -0.230 174.420 174.700 -0.082 0.000 0.973 72 T CA -0.291 61.764 62.100 -0.076 0.000 1.035 72 T CB 1.432 70.253 68.868 -0.078 0.000 0.932 72 T HN 0.377 nan 8.240 nan 0.000 0.469 73 V N 5.329 125.134 119.914 -0.181 0.000 2.407 73 V HA 0.465 4.585 4.120 0.000 0.000 0.278 73 V C 0.026 176.012 176.094 -0.180 0.000 1.037 73 V CA -0.589 61.605 62.300 -0.175 0.000 0.900 73 V CB 0.758 32.414 31.823 -0.279 0.000 0.983 73 V HN 0.761 nan 8.190 nan 0.000 0.459 74 I N 3.900 124.467 120.570 -0.005 0.000 2.466 74 I HA 0.378 4.548 4.170 0.000 0.000 0.289 74 I C 0.028 176.245 176.117 0.167 0.000 1.026 74 I CA -0.549 60.788 61.300 0.061 0.000 1.078 74 I CB 2.128 40.243 38.000 0.191 0.000 1.249 74 I HN 0.586 nan 8.210 nan 0.000 0.429 75 E N 5.055 125.362 120.200 0.179 0.000 2.070 75 E HA 0.151 4.501 4.350 0.000 0.000 0.282 75 E C -0.151 176.609 176.600 0.266 0.000 1.104 75 E CA -0.070 56.484 56.400 0.257 0.000 0.876 75 E CB 0.760 30.643 29.700 0.305 0.000 1.055 75 E HN 0.569 nan 8.360 nan 0.000 0.401 76 T N 0.946 115.644 114.554 0.240 0.000 3.390 76 T HA 0.364 4.714 4.350 0.000 0.000 0.351 76 T C -2.578 172.292 174.700 0.283 0.000 1.759 76 T CA -2.257 60.008 62.100 0.276 0.000 1.561 76 T CB 0.670 69.699 68.868 0.269 0.000 1.011 76 T HN 0.056 nan 8.240 nan 0.000 0.689 77 P HA 0.361 nan 4.420 nan 0.000 0.275 77 P C -2.458 174.968 177.300 0.210 0.000 1.266 77 P CA -1.327 61.873 63.100 0.167 0.000 0.793 77 P CB -0.227 31.556 31.700 0.139 0.000 1.074 78 P HA 0.169 nan 4.420 nan 0.000 0.271 78 P C -0.332 176.968 177.300 0.000 0.000 1.233 78 P CA 0.693 63.848 63.100 0.091 0.000 0.789 78 P CB 0.362 32.063 31.700 0.002 0.000 0.951 79 M N 0.931 120.436 119.600 -0.159 0.000 2.755 79 M HA 0.486 4.966 4.480 0.000 0.000 0.298 79 M C -0.178 175.935 176.300 -0.312 0.000 1.251 79 M CA -0.697 54.411 55.300 -0.320 0.000 0.817 79 M CB 2.457 34.806 32.600 -0.417 0.000 1.760 79 M HN 0.121 nan 8.290 nan 0.000 0.473 80 R N 0.474 120.825 120.500 -0.249 0.000 2.500 80 R HA 0.524 4.864 4.340 0.000 0.000 0.299 80 R C -1.024 175.301 176.300 0.041 0.000 1.038 80 R CA -0.541 55.523 56.100 -0.061 0.000 0.903 80 R CB 1.817 32.019 30.300 -0.164 0.000 1.177 80 R HN 0.794 nan 8.270 nan 0.000 0.455 81 A N 3.247 126.153 122.820 0.143 0.000 2.544 81 A HA 0.160 4.480 4.320 0.000 0.000 0.301 81 A C 0.983 178.550 177.584 -0.028 0.000 1.368 81 A CA -0.324 51.705 52.037 -0.013 0.000 1.045 81 A CB 0.092 18.995 19.000 -0.162 0.000 1.129 81 A HN 0.569 nan 8.150 nan 0.000 0.540 82 V N 1.439 121.353 119.914 0.000 0.000 3.636 82 V HA 0.379 4.499 4.120 0.000 0.000 0.279 82 V C 0.958 176.876 176.094 -0.294 0.000 1.263 82 V CA 1.384 63.718 62.300 0.058 0.000 1.182 82 V CB -1.971 30.071 31.823 0.364 0.000 0.955 82 V HN 1.289 nan 8.190 nan 0.000 0.443 83 A N 0.140 122.704 122.820 -0.426 0.000 2.583 83 A HA 0.474 4.794 4.320 0.000 0.000 0.300 83 A C -1.690 175.624 177.584 -0.448 0.000 0.966 83 A CA -0.497 51.155 52.037 -0.643 0.000 0.673 83 A CB 0.669 18.632 19.000 -1.729 0.000 1.297 83 A HN 0.011 nan 8.150 nan 0.000 0.418 84 L N 1.927 122.946 121.223 -0.339 0.000 2.287 84 L HA 0.736 5.076 4.340 0.000 0.000 0.287 84 L C 0.137 176.885 176.870 -0.203 0.000 1.022 84 L CA -0.330 54.376 54.840 -0.224 0.000 0.814 84 L CB 1.069 43.038 42.059 -0.151 0.000 1.217 84 L HN 0.958 nan 8.230 nan 0.000 0.420 85 R N 4.507 124.898 120.500 -0.181 0.000 2.393 85 R HA 0.756 5.096 4.340 0.000 0.000 0.310 85 R C -1.097 175.113 176.300 -0.150 0.000 0.968 85 R CA -0.390 55.604 56.100 -0.178 0.000 0.867 85 R CB 1.570 31.752 30.300 -0.197 0.000 1.124 85 R HN 0.796 nan 8.270 nan 0.000 0.450 86 A N 4.110 126.829 122.820 -0.169 0.000 2.337 86 A HA 0.565 4.885 4.320 0.000 0.000 0.329 86 A C -1.645 175.834 177.584 -0.175 0.000 1.146 86 A CA -0.551 51.432 52.037 -0.090 0.000 0.800 86 A CB 0.772 19.750 19.000 -0.036 0.000 1.220 86 A HN 0.730 nan 8.150 nan 0.000 0.472 87 Y N 0.321 120.618 120.300 -0.005 0.000 2.446 87 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 87 Y C 0.404 176.316 175.900 0.020 0.000 0.984 87 Y CA -0.584 57.524 58.100 0.014 0.000 1.058 87 Y CB 1.965 40.434 38.460 0.015 0.000 1.220 87 Y HN 0.829 nan 8.280 nan 0.000 0.455 88 E N 0.868 121.183 120.200 0.192 0.000 2.202 88 E HA 0.400 4.750 4.350 0.000 0.000 0.272 88 E C -1.465 175.212 176.600 0.129 0.000 0.951 88 E CA -1.060 55.419 56.400 0.131 0.000 0.813 88 E CB 1.428 31.185 29.700 0.095 0.000 1.151 88 E HN 0.352 nan 8.360 nan 0.000 0.398 89 D N 2.070 122.529 120.400 0.098 0.000 2.304 89 D HA 0.233 4.873 4.640 0.000 0.000 0.250 89 D C -0.293 176.060 176.300 0.089 0.000 1.107 89 D CA 0.265 54.315 54.000 0.083 0.000 0.885 89 D CB 1.614 42.450 40.800 0.060 0.000 1.192 89 D HN 0.628 nan 8.370 nan 0.000 0.436 90 T N -1.476 113.139 114.554 0.101 0.000 2.843 90 T HA 0.417 4.767 4.350 0.000 0.000 0.302 90 T C -2.414 172.348 174.700 0.103 0.000 1.232 90 T CA -1.646 60.532 62.100 0.130 0.000 1.009 90 T CB 1.750 70.735 68.868 0.195 0.000 1.254 90 T HN -0.141 nan 8.240 nan 0.000 0.504 91 P HA 0.049 nan 4.420 nan 0.000 0.229 91 P C -0.303 176.740 177.300 -0.428 0.000 1.150 91 P CA 0.884 63.870 63.100 -0.191 0.000 0.765 91 P CB -0.275 31.252 31.700 -0.288 0.000 0.783 92 Y N -1.616 118.703 120.300 0.031 0.000 2.716 92 Y HA 0.508 5.058 4.550 0.000 0.000 0.260 92 Y C 1.504 177.426 175.900 0.037 0.000 1.141 92 Y CA -0.003 58.116 58.100 0.032 0.000 1.168 92 Y CB 0.151 38.631 38.460 0.034 0.000 1.189 92 Y HN -0.058 nan 8.280 nan 0.000 0.549 93 G N 0.423 109.294 108.800 0.118 0.000 2.548 93 G HA2 -0.161 3.799 3.960 0.000 0.000 0.208 93 G HA3 -0.161 3.799 3.960 0.000 0.000 0.208 93 G C -0.894 174.072 174.900 0.110 0.000 1.308 93 G CA -1.093 44.063 45.100 0.094 0.000 0.924 93 G HN 0.103 nan 8.290 nan 0.000 0.540 94 Q N 0.411 120.266 119.800 0.093 0.000 2.243 94 Q HA 0.608 4.948 4.340 0.000 0.000 0.252 94 Q C 0.202 176.335 176.000 0.221 0.000 0.909 94 Q CA -0.179 55.697 55.803 0.120 0.000 0.922 94 Q CB 1.406 30.142 28.738 -0.003 0.000 1.215 94 Q HN 0.503 nan 8.270 nan 0.000 0.427 95 R N 2.466 123.136 120.500 0.283 0.000 2.686 95 R HA 0.454 4.794 4.340 0.000 0.000 0.283 95 R C -2.722 173.706 176.300 0.213 0.000 0.978 95 R CA -2.305 53.949 56.100 0.257 0.000 0.897 95 R CB 1.573 31.957 30.300 0.140 0.000 1.192 95 R HN 0.363 nan 8.270 nan 0.000 0.457 96 P HA 0.032 nan 4.420 nan 0.000 0.267 96 P C 0.075 177.293 177.300 -0.136 0.000 1.205 96 P CA 0.098 62.984 63.100 -0.357 0.000 0.765 96 P CB 0.786 32.298 31.700 -0.313 0.000 0.828 97 L N 2.369 123.513 121.223 -0.132 0.000 2.185 97 L HA 0.149 4.489 4.340 0.000 0.000 0.198 97 L C 0.433 177.290 176.870 -0.022 0.000 1.079 97 L CA 1.460 56.278 54.840 -0.038 0.000 0.780 97 L CB 0.263 42.317 42.059 -0.008 0.000 0.955 97 L HN 0.444 nan 8.230 nan 0.000 0.462 98 T N -2.195 112.342 114.554 -0.029 0.000 2.653 98 T HA 0.420 4.770 4.350 0.000 0.000 0.306 98 T C -1.530 173.191 174.700 0.035 0.000 1.426 98 T CA -0.810 61.309 62.100 0.031 0.000 1.008 98 T CB 2.313 71.218 68.868 0.061 0.000 1.692 98 T HN -0.005 nan 8.240 nan 0.000 0.483 99 E N -0.242 120.042 120.200 0.140 0.000 2.366 99 E HA 0.620 4.970 4.350 0.000 0.000 0.278 99 E C -1.697 175.068 176.600 0.276 0.000 0.923 99 E CA -0.850 55.627 56.400 0.128 0.000 0.761 99 E CB 2.816 32.616 29.700 0.167 0.000 1.231 99 E HN 0.338 nan 8.360 nan 0.000 0.443 100 V N 2.463 122.443 119.914 0.110 0.000 2.357 100 V HA 0.406 4.526 4.120 0.000 0.000 0.284 100 V C -0.937 175.201 176.094 0.074 0.000 1.018 100 V CA -0.598 61.841 62.300 0.231 0.000 0.841 100 V CB 0.322 32.197 31.823 0.088 0.000 0.991 100 V HN 0.610 nan 8.190 nan 0.000 0.437 101 W N 2.572 123.983 121.300 0.186 0.000 3.052 101 W HA 0.750 5.410 4.660 0.000 0.000 0.366 101 W C 0.776 177.377 176.519 0.137 0.000 1.438 101 W CA -0.159 57.235 57.345 0.083 0.000 1.266 101 W CB 1.331 30.717 29.460 -0.123 0.000 1.720 101 W HN 0.601 nan 8.180 nan 0.000 0.657 102 T N -3.294 111.518 114.554 0.430 0.000 2.676 102 T HA 0.381 4.731 4.350 0.000 0.000 0.269 102 T C -0.270 174.368 174.700 -0.104 0.000 0.952 102 T CA -0.546 61.619 62.100 0.108 0.000 1.040 102 T CB 1.572 70.420 68.868 -0.032 0.000 1.352 102 T HN 0.424 nan 8.240 nan 0.000 0.554 103 D N -0.686 119.503 120.400 -0.352 0.000 2.469 103 D HA 0.101 4.741 4.640 0.000 0.000 0.240 103 D C -0.053 175.801 176.300 -0.743 0.000 1.087 103 D CA 0.008 53.749 54.000 -0.432 0.000 0.876 103 D CB 0.489 41.221 40.800 -0.113 0.000 1.160 103 D HN 0.627 nan 8.370 nan 0.000 0.497 104 E N 0.913 120.778 120.200 -0.559 0.000 2.104 104 E HA 0.262 4.612 4.350 0.000 0.000 0.278 104 E C -0.823 175.515 176.600 -0.438 0.000 1.127 104 E CA 0.078 56.270 56.400 -0.346 0.000 0.897 104 E CB 0.339 29.955 29.700 -0.140 0.000 1.043 104 E HN 0.076 nan 8.360 nan 0.000 0.410 105 F N 0.938 120.963 119.950 0.126 0.000 2.508 105 F HA 0.176 4.703 4.527 0.000 0.000 0.325 105 F C 0.849 176.748 175.800 0.165 0.000 1.090 105 F CA -1.125 56.971 58.000 0.161 0.000 0.945 105 F CB 1.151 40.221 39.000 0.116 0.000 1.156 105 F HN 0.425 nan 8.300 nan 0.000 0.463 106 H N 1.725 120.997 119.070 0.337 0.000 3.034 106 H HA -0.053 4.503 4.556 0.000 0.000 0.324 106 H C 1.348 176.763 175.328 0.146 0.000 1.015 106 H CA 0.713 56.892 56.048 0.218 0.000 1.429 106 H CB 1.335 31.251 29.762 0.256 0.000 1.429 106 H HN 0.911 nan 8.280 nan 0.000 0.585 107 S N 3.131 118.599 115.700 -0.387 0.000 2.434 107 S HA -0.240 4.230 4.470 0.000 0.000 0.243 107 S C 0.825 175.281 174.600 -0.240 0.000 1.045 107 S CA 1.958 59.980 58.200 -0.296 0.000 1.019 107 S CB -0.060 62.944 63.200 -0.327 0.000 0.811 107 S HN 0.832 nan 8.310 nan 0.000 0.485 108 E N -0.292 119.726 120.200 -0.304 0.000 2.789 108 E HA 0.318 4.668 4.350 0.000 0.000 0.208 108 E C 0.614 177.215 176.600 0.001 0.000 0.988 108 E CA -0.215 56.137 56.400 -0.080 0.000 1.092 108 E CB 0.550 30.227 29.700 -0.037 0.000 1.066 108 E HN 0.352 nan 8.360 nan 0.000 0.465 109 L N 1.818 123.035 121.223 -0.010 0.000 2.465 109 L HA -0.067 4.273 4.340 0.000 0.000 0.224 109 L C 1.564 178.369 176.870 -0.108 0.000 1.145 109 L CA 1.538 56.316 54.840 -0.103 0.000 0.834 109 L CB 0.011 42.002 42.059 -0.114 0.000 0.944 109 L HN 0.138 nan 8.230 nan 0.000 0.451 110 D N -1.426 118.920 120.400 -0.090 0.000 2.363 110 D HA -0.167 4.473 4.640 0.000 0.000 0.226 110 D C 1.667 177.926 176.300 -0.068 0.000 1.020 110 D CA 0.254 54.195 54.000 -0.098 0.000 0.892 110 D CB -0.228 40.516 40.800 -0.093 0.000 0.900 110 D HN 0.374 nan 8.370 nan 0.000 0.531 111 R N -0.295 120.176 120.500 -0.049 0.000 2.313 111 R HA 0.102 4.442 4.340 0.000 0.000 0.199 111 R C 0.935 177.219 176.300 -0.026 0.000 0.958 111 R CA 0.686 56.767 56.100 -0.031 0.000 1.047 111 R CB 0.392 30.683 30.300 -0.014 0.000 0.955 111 R HN 0.150 nan 8.270 nan 0.000 0.481 112 T N -0.811 113.720 114.554 -0.038 0.000 3.250 112 T HA 0.250 4.600 4.350 0.000 0.000 0.265 112 T C 0.334 175.011 174.700 -0.037 0.000 0.973 112 T CA -0.017 62.068 62.100 -0.024 0.000 1.040 112 T CB 0.466 69.329 68.868 -0.008 0.000 1.167 112 T HN -0.093 nan 8.240 nan 0.000 0.471 113 L N 1.066 122.249 121.223 -0.068 0.000 2.347 113 L HA 0.617 4.957 4.340 0.000 0.000 0.268 113 L C -0.703 176.082 176.870 -0.142 0.000 1.019 113 L CA -1.115 53.668 54.840 -0.094 0.000 0.806 113 L CB 0.771 42.765 42.059 -0.108 0.000 1.339 113 L HN -0.049 nan 8.230 nan 0.000 0.463 114 D N 1.172 121.467 120.400 -0.176 0.000 2.485 114 D HA 0.252 4.892 4.640 0.000 0.000 0.221 114 D C -0.422 175.695 176.300 -0.304 0.000 1.112 114 D CA -0.156 53.729 54.000 -0.192 0.000 0.911 114 D CB 1.405 42.113 40.800 -0.154 0.000 1.019 114 D HN 0.069 nan 8.370 nan 0.000 0.516 115 V N 3.659 123.360 119.914 -0.356 0.000 2.720 115 V HA -0.008 4.112 4.120 0.000 0.000 0.307 115 V C -1.744 174.048 176.094 -0.503 0.000 1.071 115 V CA -0.858 61.090 62.300 -0.587 0.000 1.199 115 V CB -0.199 31.229 31.823 -0.660 0.000 0.900 115 V HN 0.339 nan 8.190 nan 0.000 0.494 116 P HA 0.158 nan 4.420 nan 0.000 0.268 116 P C 0.360 177.600 177.300 -0.099 0.000 1.204 116 P CA 0.091 62.977 63.100 -0.358 0.000 0.768 116 P CB 0.585 32.020 31.700 -0.440 0.000 0.842 117 E N 0.517 120.685 120.200 -0.053 0.000 2.399 117 E HA 0.074 4.425 4.350 0.000 0.000 0.205 117 E C -0.306 176.323 176.600 0.048 0.000 0.906 117 E CA 0.296 56.708 56.400 0.019 0.000 0.998 117 E CB 0.477 30.172 29.700 -0.008 0.000 1.002 117 E HN 0.489 nan 8.360 nan 0.000 0.501 118 D N 0.244 120.665 120.400 0.034 0.000 2.575 118 D HA 0.260 4.900 4.640 0.000 0.000 0.250 118 D C -1.426 174.942 176.300 0.113 0.000 1.279 118 D CA -0.252 53.785 54.000 0.061 0.000 0.925 118 D CB 1.625 42.443 40.800 0.030 0.000 1.261 118 D HN 0.022 nan 8.370 nan 0.000 0.567 119 H N 0.466 119.546 119.070 0.017 0.000 2.974 119 H HA 0.207 4.763 4.556 0.000 0.000 0.366 119 H C -1.612 173.748 175.328 0.053 0.000 1.155 119 H CA -0.587 55.479 56.048 0.030 0.000 1.186 119 H CB 1.811 31.603 29.762 0.049 0.000 1.799 119 H HN 0.071 nan 8.280 nan 0.000 0.541 120 D N 5.579 125.668 120.400 -0.518 0.000 2.499 120 D HA 0.179 4.819 4.640 0.000 0.000 0.225 120 D C -1.819 174.167 176.300 -0.524 0.000 1.124 120 D CA -1.876 51.894 54.000 -0.384 0.000 0.938 120 D CB 1.307 41.993 40.800 -0.189 0.000 1.014 120 D HN 0.434 nan 8.370 nan 0.000 0.517 121 P HA -0.116 nan 4.420 nan 0.000 0.215 121 P C 0.517 177.783 177.300 -0.057 0.000 1.153 121 P CA 1.104 64.140 63.100 -0.108 0.000 0.853 121 P CB 0.477 32.203 31.700 0.044 0.000 0.788 122 D N -0.570 119.795 120.400 -0.057 0.000 2.097 122 D HA -0.120 4.520 4.640 0.000 0.000 0.197 122 D C 2.093 178.376 176.300 -0.029 0.000 0.984 122 D CA 1.447 55.430 54.000 -0.029 0.000 0.826 122 D CB -0.904 39.883 40.800 -0.022 0.000 0.973 122 D HN 0.018 nan 8.370 nan 0.000 0.460 123 A N 1.118 123.909 122.820 -0.049 0.000 1.892 123 A HA -0.143 4.177 4.320 0.000 0.000 0.218 123 A C 2.268 179.844 177.584 -0.014 0.000 1.188 123 A CA 2.340 54.358 52.037 -0.032 0.000 0.631 123 A CB -1.139 17.834 19.000 -0.043 0.000 0.822 123 A HN 0.249 nan 8.150 nan 0.000 0.447 124 A N -0.435 122.372 122.820 -0.021 0.000 1.841 124 A HA -0.257 4.063 4.320 0.000 0.000 0.216 124 A C 2.045 179.646 177.584 0.028 0.000 1.199 124 A CA 2.050 54.104 52.037 0.029 0.000 0.621 124 A CB -0.872 18.178 19.000 0.084 0.000 0.835 124 A HN 0.674 nan 8.150 nan 0.000 0.445 125 E N -0.509 119.704 120.200 0.022 0.000 2.147 125 E HA -0.297 4.053 4.350 0.000 0.000 0.199 125 E C 2.028 178.641 176.600 0.021 0.000 1.005 125 E CA 1.703 58.115 56.400 0.021 0.000 0.810 125 E CB -0.149 29.560 29.700 0.015 0.000 0.736 125 E HN 0.769 nan 8.360 nan 0.000 0.460 126 E N 0.152 120.361 120.200 0.015 0.000 2.028 126 E HA -0.279 4.071 4.350 0.000 0.000 0.191 126 E C 2.211 178.825 176.600 0.024 0.000 0.988 126 E CA 1.289 57.699 56.400 0.017 0.000 0.799 126 E CB -0.114 29.591 29.700 0.008 0.000 0.755 126 E HN 0.276 nan 8.360 nan 0.000 0.447 127 Q N 0.658 120.472 119.800 0.022 0.000 2.082 127 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 127 Q C 2.181 178.203 176.000 0.036 0.000 1.002 127 Q CA 2.651 58.470 55.803 0.027 0.000 0.868 127 Q CB -0.275 28.479 28.738 0.027 0.000 0.931 127 Q HN 0.404 nan 8.270 nan 0.000 0.414 128 I N -0.021 120.571 120.570 0.038 0.000 2.127 128 I HA -0.323 3.847 4.170 0.000 0.000 0.241 128 I C 2.456 178.619 176.117 0.078 0.000 1.075 128 I CA 1.650 62.978 61.300 0.047 0.000 1.334 128 I CB -0.466 37.553 38.000 0.031 0.000 1.040 128 I HN 0.267 nan 8.210 nan 0.000 0.405 129 R N 0.666 121.210 120.500 0.072 0.000 2.241 129 R HA -0.133 4.207 4.340 0.000 0.000 0.224 129 R C 1.432 177.771 176.300 0.065 0.000 1.101 129 R CA 1.038 57.193 56.100 0.093 0.000 0.995 129 R CB -0.279 30.059 30.300 0.064 0.000 0.870 129 R HN 0.500 nan 8.270 nan 0.000 0.463 130 D N 0.312 120.740 120.400 0.048 0.000 2.271 130 D HA 0.015 4.655 4.640 0.000 0.000 0.206 130 D C 1.721 178.045 176.300 0.040 0.000 0.967 130 D CA 0.757 54.775 54.000 0.029 0.000 0.867 130 D CB 0.133 40.946 40.800 0.022 0.000 0.960 130 D HN 0.179 nan 8.370 nan 0.000 0.509 131 A N 0.950 123.809 122.820 0.065 0.000 1.873 131 A HA -0.217 4.103 4.320 0.000 0.000 0.215 131 A C 2.076 179.730 177.584 0.117 0.000 1.186 131 A CA 1.558 53.642 52.037 0.078 0.000 0.616 131 A CB -0.792 18.255 19.000 0.078 0.000 0.823 131 A HN 0.214 nan 8.150 nan 0.000 0.442 132 H N 0.208 119.288 119.070 0.017 0.000 2.389 132 H HA -0.042 4.514 4.556 0.000 0.000 0.299 132 H C 1.837 177.173 175.328 0.012 0.000 1.081 132 H CA 1.938 57.995 56.048 0.014 0.000 1.345 132 H CB -0.253 29.516 29.762 0.011 0.000 1.393 132 H HN 0.619 nan 8.280 nan 0.000 0.520 133 E N -0.182 119.947 120.200 -0.117 0.000 2.058 133 E HA -0.164 4.186 4.350 0.000 0.000 0.194 133 E C 2.228 178.780 176.600 -0.079 0.000 0.997 133 E CA 1.077 57.386 56.400 -0.152 0.000 0.801 133 E CB -0.196 29.459 29.700 -0.076 0.000 0.746 133 E HN 0.593 nan 8.360 nan 0.000 0.450 134 A N 0.336 123.144 122.820 -0.021 0.000 2.119 134 A HA 0.119 4.439 4.320 0.000 0.000 0.217 134 A C 1.663 179.257 177.584 0.017 0.000 1.153 134 A CA 0.936 52.974 52.037 0.002 0.000 0.692 134 A CB -0.449 18.562 19.000 0.018 0.000 0.799 134 A HN 0.353 nan 8.150 nan 0.000 0.458 135 G N -0.273 108.548 108.800 0.035 0.000 2.298 135 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 135 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 135 G C -0.088 174.860 174.900 0.080 0.000 1.075 135 G CA 0.402 45.549 45.100 0.078 0.000 0.960 135 G HN 0.494 nan 8.290 nan 0.000 0.502 136 D N -0.792 119.658 120.400 0.084 0.000 2.479 136 D HA 0.123 4.763 4.640 0.000 0.000 0.218 136 D C 0.959 177.310 176.300 0.085 0.000 1.177 136 D CA -0.374 53.670 54.000 0.074 0.000 0.830 136 D CB 0.739 41.578 40.800 0.066 0.000 1.014 136 D HN 0.425 nan 8.370 nan 0.000 0.503 137 L N 1.699 122.982 121.223 0.100 0.000 2.360 137 L HA 0.451 4.791 4.340 0.000 0.000 0.276 137 L C 0.536 177.442 176.870 0.061 0.000 1.121 137 L CA 0.086 54.975 54.840 0.082 0.000 0.845 137 L CB 1.054 43.157 42.059 0.073 0.000 1.143 137 L HN -0.073 nan 8.230 nan 0.000 0.452 138 G N 3.437 112.284 108.800 0.079 0.000 2.488 138 G HA2 0.338 4.298 3.960 0.000 0.000 0.318 138 G HA3 0.338 4.298 3.960 0.000 0.000 0.318 138 G C -0.793 174.133 174.900 0.042 0.000 1.188 138 G CA -0.332 44.806 45.100 0.064 0.000 0.944 138 G HN 0.862 nan 8.290 nan 0.000 0.495 139 D N -1.005 119.386 120.400 -0.015 0.000 2.371 139 D HA -0.068 4.572 4.640 0.000 0.000 0.231 139 D C -0.240 176.061 176.300 0.002 0.000 1.283 139 D CA 0.522 54.491 54.000 -0.051 0.000 0.884 139 D CB 0.465 41.195 40.800 -0.116 0.000 1.235 139 D HN 0.181 nan 8.370 nan 0.000 0.503 140 L N -0.209 120.981 121.223 -0.054 0.000 2.385 140 L HA 0.544 4.884 4.340 0.000 0.000 0.273 140 L C 0.278 177.087 176.870 -0.101 0.000 0.990 140 L CA -0.856 53.965 54.840 -0.031 0.000 0.821 140 L CB 1.772 43.791 42.059 -0.066 0.000 1.279 140 L HN 0.309 nan 8.230 nan 0.000 0.412 141 R N 3.555 124.027 120.500 -0.047 0.000 2.771 141 R HA 0.719 5.059 4.340 0.000 0.000 0.274 141 R C -1.437 174.792 176.300 -0.118 0.000 0.987 141 R CA -0.977 55.047 56.100 -0.127 0.000 0.908 141 R CB 2.448 32.688 30.300 -0.100 0.000 1.213 141 R HN 0.443 nan 8.270 nan 0.000 0.468 142 L N 2.843 123.972 121.223 -0.158 0.000 2.309 142 L HA 0.462 4.802 4.340 0.000 0.000 0.282 142 L C 0.030 176.821 176.870 -0.132 0.000 1.036 142 L CA -1.031 53.706 54.840 -0.170 0.000 0.806 142 L CB 1.193 43.137 42.059 -0.191 0.000 1.220 142 L HN 0.378 nan 8.230 nan 0.000 0.429 143 I N 2.427 122.883 120.570 -0.190 0.000 2.379 143 I HA 0.190 4.360 4.170 0.000 0.000 0.290 143 I C 0.420 176.492 176.117 -0.076 0.000 1.063 143 I CA 0.377 61.598 61.300 -0.132 0.000 1.351 143 I CB 0.796 38.643 38.000 -0.255 0.000 1.410 143 I HN 0.641 nan 8.210 nan 0.000 0.505 144 T N 6.098 120.665 114.554 0.022 0.000 2.927 144 T HA 0.610 4.960 4.350 0.000 0.000 0.286 144 T C -0.392 174.381 174.700 0.122 0.000 1.040 144 T CA -0.514 61.620 62.100 0.058 0.000 1.010 144 T CB 2.204 71.125 68.868 0.088 0.000 1.177 144 T HN 0.737 nan 8.240 nan 0.000 0.546 145 H N -1.250 117.872 119.070 0.087 0.000 3.068 145 H HA 0.460 5.016 4.556 0.000 0.000 0.342 145 H C -1.313 174.034 175.328 0.032 0.000 1.284 145 H CA -0.929 55.160 56.048 0.068 0.000 1.181 145 H CB 0.913 30.736 29.762 0.102 0.000 1.898 145 H HN 0.727 nan 8.280 nan 0.000 0.540 146 T N -0.304 114.371 114.554 0.203 0.000 2.918 146 T HA 0.480 4.830 4.350 0.000 0.000 0.283 146 T C 0.140 175.006 174.700 0.277 0.000 1.001 146 T CA -0.793 61.395 62.100 0.146 0.000 1.041 146 T CB 1.587 70.556 68.868 0.168 0.000 1.028 146 T HN 0.353 nan 8.240 nan 0.000 0.511 147 V N 3.760 123.743 119.914 0.115 0.000 2.235 147 V HA 0.257 4.377 4.120 0.000 0.000 0.266 147 V C -1.698 174.421 176.094 0.041 0.000 1.055 147 V CA -1.607 60.694 62.300 0.001 0.000 0.844 147 V CB 0.336 32.044 31.823 -0.193 0.000 1.097 147 V HN 0.732 nan 8.190 nan 0.000 0.453 148 P HA -0.172 nan 4.420 nan 0.000 0.216 148 P C 1.408 178.663 177.300 -0.074 0.000 1.153 148 P CA 1.228 64.257 63.100 -0.120 0.000 0.858 148 P CB 0.365 31.997 31.700 -0.115 0.000 0.789 149 D N -0.839 119.572 120.400 0.018 0.000 2.190 149 D HA -0.171 4.469 4.640 0.000 0.000 0.200 149 D C 1.829 178.152 176.300 0.039 0.000 0.992 149 D CA 1.367 55.397 54.000 0.050 0.000 0.854 149 D CB -0.612 40.281 40.800 0.155 0.000 0.936 149 D HN 0.028 nan 8.370 nan 0.000 0.462 150 A N -0.512 122.331 122.820 0.038 0.000 2.067 150 A HA 0.023 4.343 4.320 0.000 0.000 0.219 150 A C 0.959 178.566 177.584 0.038 0.000 1.158 150 A CA 0.554 52.619 52.037 0.045 0.000 0.661 150 A CB 0.208 19.237 19.000 0.048 0.000 0.801 150 A HN 0.100 nan 8.150 nan 0.000 0.452 151 V N 0.815 120.730 119.914 0.002 0.000 2.293 151 V HA 0.200 4.320 4.120 0.000 0.000 0.275 151 V C -1.865 174.189 176.094 -0.068 0.000 1.021 151 V CA -1.045 61.248 62.300 -0.012 0.000 0.815 151 V CB 1.240 33.041 31.823 -0.037 0.000 1.025 151 V HN 0.194 nan 8.190 nan 0.000 0.448 152 P HA -0.078 nan 4.420 nan 0.000 0.216 152 P C 1.782 178.994 177.300 -0.148 0.000 1.153 152 P CA 1.086 64.141 63.100 -0.075 0.000 0.848 152 P CB 0.293 31.967 31.700 -0.043 0.000 0.787 153 S N -0.969 114.591 115.700 -0.234 0.000 2.419 153 S HA -0.048 4.422 4.470 0.000 0.000 0.235 153 S C 0.937 175.283 174.600 -0.424 0.000 1.019 153 S CA 0.659 58.572 58.200 -0.479 0.000 0.982 153 S CB -0.664 61.897 63.200 -1.066 0.000 0.789 153 S HN -0.053 nan 8.310 nan 0.000 0.490 154 V N 3.109 122.856 119.914 -0.278 0.000 2.368 154 V HA 0.161 4.281 4.120 0.000 0.000 0.266 154 V C -1.487 174.509 176.094 -0.163 0.000 1.045 154 V CA -1.498 60.675 62.300 -0.211 0.000 0.899 154 V CB 1.036 32.649 31.823 -0.349 0.000 1.006 154 V HN 0.149 nan 8.190 nan 0.000 0.470 155 P HA -0.166 nan 4.420 nan 0.000 0.216 155 P C 0.439 177.702 177.300 -0.062 0.000 1.157 155 P CA 1.153 64.210 63.100 -0.071 0.000 0.880 155 P CB 0.067 31.740 31.700 -0.045 0.000 0.791 156 K N -0.048 120.312 120.400 -0.066 0.000 2.319 156 K HA 0.093 4.413 4.320 0.000 0.000 0.265 156 K C 0.433 177.005 176.600 -0.048 0.000 1.000 156 K CA 0.271 56.532 56.287 -0.043 0.000 0.943 156 K CB 0.771 33.259 32.500 -0.021 0.000 0.950 156 K HN -0.004 nan 8.250 nan 0.000 0.485 157 K N 0.389 120.784 120.400 -0.007 0.000 2.504 157 K HA 0.041 4.361 4.320 0.000 0.000 0.203 157 K C -0.012 176.616 176.600 0.048 0.000 1.350 157 K CA -0.254 56.046 56.287 0.023 0.000 0.953 157 K CB 0.542 33.056 32.500 0.025 0.000 1.243 157 K HN 0.480 nan 8.250 nan 0.000 0.534 158 K N 3.431 123.851 120.400 0.033 0.000 2.437 158 K HA 0.025 4.345 4.320 0.000 0.000 0.277 158 K C -2.610 174.028 176.600 0.062 0.000 1.073 158 K CA -1.059 55.249 56.287 0.036 0.000 1.105 158 K CB 0.307 32.824 32.500 0.028 0.000 0.881 158 K HN -0.190 nan 8.250 nan 0.000 0.475 159 P HA 0.090 nan 4.420 nan 0.000 0.274 159 P C -1.247 176.125 177.300 0.121 0.000 1.231 159 P CA -0.224 62.941 63.100 0.108 0.000 0.790 159 P CB 0.626 32.338 31.700 0.020 0.000 0.951 160 D N 1.026 121.531 120.400 0.175 0.000 2.280 160 D HA 0.237 4.877 4.640 0.000 0.000 0.236 160 D C -0.303 176.084 176.300 0.144 0.000 1.082 160 D CA -0.072 54.009 54.000 0.135 0.000 0.834 160 D CB 1.060 41.931 40.800 0.118 0.000 1.100 160 D HN -0.032 nan 8.370 nan 0.000 0.486 161 V N 4.142 124.132 119.914 0.127 0.000 2.539 161 V HA 0.599 4.719 4.120 0.000 0.000 0.292 161 V C 0.466 176.626 176.094 0.110 0.000 1.045 161 V CA -0.471 61.918 62.300 0.148 0.000 0.945 161 V CB 1.438 33.351 31.823 0.149 0.000 0.993 161 V HN 0.523 nan 8.190 nan 0.000 0.464 162 M N 2.160 121.829 119.600 0.115 0.000 2.490 162 M HA 0.597 5.077 4.480 0.000 0.000 0.286 162 M C -1.213 175.168 176.300 0.135 0.000 1.185 162 M CA -0.595 54.775 55.300 0.116 0.000 0.912 162 M CB 2.078 34.737 32.600 0.098 0.000 1.744 162 M HN 0.660 nan 8.290 nan 0.000 0.494 163 E N 1.316 121.617 120.200 0.169 0.000 2.283 163 E HA 0.626 4.976 4.350 0.000 0.000 0.278 163 E C -1.244 175.485 176.600 0.216 0.000 1.027 163 E CA -0.072 56.422 56.400 0.156 0.000 0.843 163 E CB 1.339 31.144 29.700 0.176 0.000 1.062 163 E HN 0.729 nan 8.360 nan 0.000 0.401 164 T N 4.100 118.671 114.554 0.027 0.000 2.928 164 T HA 0.261 4.611 4.350 0.000 0.000 0.296 164 T C -0.431 173.942 174.700 -0.545 0.000 1.000 164 T CA -0.677 61.321 62.100 -0.169 0.000 0.989 164 T CB 1.254 70.165 68.868 0.072 0.000 1.005 164 T HN 0.499 nan 8.240 nan 0.000 0.442 165 R N 1.991 121.705 120.500 -1.310 0.000 2.694 165 R HA 0.460 4.800 4.340 0.000 0.000 0.268 165 R C -1.009 174.972 176.300 -0.531 0.000 1.061 165 R CA -0.135 55.351 56.100 -1.023 0.000 1.133 165 R CB 0.317 29.632 30.300 -1.642 0.000 1.020 165 R HN 0.406 nan 8.270 nan 0.000 0.475 166 V N 3.564 123.275 119.914 -0.338 0.000 2.407 166 V HA 0.463 4.583 4.120 0.000 0.000 0.291 166 V C 0.426 176.434 176.094 -0.144 0.000 1.018 166 V CA -0.534 61.650 62.300 -0.194 0.000 0.842 166 V CB 1.442 33.180 31.823 -0.143 0.000 0.996 166 V HN 0.965 nan 8.190 nan 0.000 0.426 167 G N 2.400 111.135 108.800 -0.109 0.000 2.417 167 G HA2 0.847 4.807 3.960 0.000 0.000 0.334 167 G HA3 0.847 4.807 3.960 0.000 0.000 0.334 167 G C -0.145 174.718 174.900 -0.061 0.000 1.150 167 G CA -0.079 44.974 45.100 -0.080 0.000 0.923 167 G HN 1.133 nan 8.290 nan 0.000 0.485 168 G N -0.992 107.774 108.800 -0.058 0.000 2.561 168 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 168 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 168 G C 0.637 175.504 174.900 -0.056 0.000 1.292 168 G CA 0.478 45.539 45.100 -0.064 0.000 0.811 168 G HN 1.080 nan 8.290 nan 0.000 0.482 169 G N 0.225 108.990 108.800 -0.058 0.000 2.800 169 G HA2 0.302 4.262 3.960 0.000 0.000 0.190 169 G HA3 0.302 4.262 3.960 0.000 0.000 0.190 169 G C 1.228 176.110 174.900 -0.032 0.000 1.468 169 G CA 1.955 47.030 45.100 -0.043 0.000 0.840 169 G HN 1.790 nan 8.290 nan 0.000 0.588 170 S N -0.525 115.161 115.700 -0.023 0.000 2.669 170 S HA 0.339 4.809 4.470 0.000 0.000 0.270 170 S C 1.591 176.171 174.600 -0.033 0.000 1.225 170 S CA 0.047 58.240 58.200 -0.011 0.000 0.991 170 S CB 1.620 64.829 63.200 0.014 0.000 0.987 170 S HN 1.002 nan 8.310 nan 0.000 0.552 171 V N -0.211 119.672 119.914 -0.052 0.000 2.295 171 V HA -0.137 3.983 4.120 0.000 0.000 0.246 171 V C 2.314 178.307 176.094 -0.169 0.000 1.049 171 V CA 2.095 64.299 62.300 -0.159 0.000 1.024 171 V CB -2.005 29.640 31.823 -0.297 0.000 0.648 171 V HN 0.838 nan 8.190 nan 0.000 0.447 172 S N 0.385 116.048 115.700 -0.061 0.000 2.353 172 S HA -0.244 4.226 4.470 0.000 0.000 0.222 172 S C 1.849 176.456 174.600 0.010 0.000 1.035 172 S CA 1.919 60.141 58.200 0.036 0.000 1.025 172 S CB -0.688 62.613 63.200 0.170 0.000 0.902 172 S HN 0.706 nan 8.310 nan 0.000 0.440 173 D N 1.149 121.553 120.400 0.008 0.000 2.104 173 D HA -0.150 4.490 4.640 0.000 0.000 0.194 173 D C 2.240 178.547 176.300 0.011 0.000 0.994 173 D CA 1.305 55.307 54.000 0.004 0.000 0.830 173 D CB -0.159 40.635 40.800 -0.011 0.000 0.959 173 D HN 0.530 nan 8.370 nan 0.000 0.452 174 R N 0.981 121.477 120.500 -0.007 0.000 2.153 174 R HA 0.034 4.374 4.340 0.000 0.000 0.218 174 R C 2.535 178.838 176.300 0.005 0.000 1.072 174 R CA 0.420 56.533 56.100 0.022 0.000 0.990 174 R CB -0.751 29.541 30.300 -0.014 0.000 0.889 174 R HN 0.172 nan 8.270 nan 0.000 0.452 175 L N 1.190 122.388 121.223 -0.042 0.000 2.017 175 L HA -0.177 4.163 4.340 0.000 0.000 0.208 175 L C 1.369 178.221 176.870 -0.030 0.000 1.073 175 L CA 1.841 56.646 54.840 -0.058 0.000 0.745 175 L CB -0.354 41.656 42.059 -0.082 0.000 0.894 175 L HN 0.230 nan 8.230 nan 0.000 0.432 176 D N -0.773 119.626 120.400 -0.000 0.000 2.088 176 D HA -0.289 4.351 4.640 0.000 0.000 0.191 176 D C 1.965 178.279 176.300 0.023 0.000 0.992 176 D CA 1.839 55.847 54.000 0.013 0.000 0.831 176 D CB -0.535 40.281 40.800 0.028 0.000 0.973 176 D HN 0.490 nan 8.370 nan 0.000 0.447 177 H N 1.204 120.243 119.070 -0.050 0.000 2.362 177 H HA -0.200 4.356 4.556 0.000 0.000 0.294 177 H C 1.733 177.019 175.328 -0.070 0.000 1.113 177 H CA 2.305 58.317 56.048 -0.059 0.000 1.253 177 H CB -0.463 29.258 29.762 -0.068 0.000 1.363 177 H HN 0.116 nan 8.280 nan 0.000 0.494 178 A N 0.757 123.454 122.820 -0.205 0.000 1.842 178 A HA -0.186 4.134 4.320 0.000 0.000 0.217 178 A C 2.761 180.210 177.584 -0.225 0.000 1.206 178 A CA 1.944 53.822 52.037 -0.264 0.000 0.630 178 A CB -1.252 17.657 19.000 -0.153 0.000 0.839 178 A HN 0.479 nan 8.150 nan 0.000 0.447 179 L N -0.434 120.710 121.223 -0.130 0.000 2.021 179 L HA -0.296 4.044 4.340 0.000 0.000 0.215 179 L C 2.322 179.140 176.870 -0.087 0.000 1.074 179 L CA 1.826 56.615 54.840 -0.086 0.000 0.760 179 L CB -1.001 41.032 42.059 -0.044 0.000 0.889 179 L HN 0.423 nan 8.230 nan 0.000 0.433 180 D N 0.225 120.570 120.400 -0.091 0.000 2.104 180 D HA -0.182 4.458 4.640 0.000 0.000 0.194 180 D C 2.261 178.499 176.300 -0.103 0.000 0.994 180 D CA 1.412 55.371 54.000 -0.069 0.000 0.830 180 D CB -0.181 40.601 40.800 -0.029 0.000 0.959 180 D HN 0.364 nan 8.370 nan 0.000 0.452 181 I N 0.777 121.227 120.570 -0.199 0.000 2.099 181 I HA -0.269 3.901 4.170 0.000 0.000 0.239 181 I C 2.554 178.597 176.117 -0.122 0.000 1.066 181 I CA 0.864 62.046 61.300 -0.197 0.000 1.324 181 I CB -0.566 37.235 38.000 -0.331 0.000 1.037 181 I HN -0.098 nan 8.210 nan 0.000 0.401 182 V N 0.889 120.724 119.914 -0.132 0.000 2.220 182 V HA -0.284 3.836 4.120 0.000 0.000 0.246 182 V C 2.538 178.604 176.094 -0.046 0.000 1.049 182 V CA 1.998 64.245 62.300 -0.088 0.000 1.003 182 V CB -0.848 30.916 31.823 -0.099 0.000 0.634 182 V HN 0.410 nan 8.190 nan 0.000 0.444 183 E N 0.348 120.525 120.200 -0.039 0.000 2.149 183 E HA -0.294 4.056 4.350 0.000 0.000 0.215 183 E C 1.858 178.447 176.600 -0.019 0.000 1.055 183 E CA 1.964 58.353 56.400 -0.019 0.000 0.870 183 E CB -0.866 28.825 29.700 -0.016 0.000 0.764 183 E HN 0.675 nan 8.360 nan 0.000 0.463 184 D N -0.751 119.636 120.400 -0.021 0.000 2.286 184 D HA -0.173 4.467 4.640 0.000 0.000 0.197 184 D C 1.647 177.942 176.300 -0.008 0.000 1.015 184 D CA 2.263 56.257 54.000 -0.010 0.000 0.871 184 D CB -0.219 40.578 40.800 -0.005 0.000 1.044 184 D HN 0.455 nan 8.370 nan 0.000 0.459 185 G N -2.988 105.814 108.800 0.002 0.000 4.211 185 G HA2 0.308 4.268 3.960 0.000 0.000 0.192 185 G HA3 0.308 4.268 3.960 0.000 0.000 0.192 185 G C 0.965 175.892 174.900 0.044 0.000 0.951 185 G CA 0.667 45.776 45.100 0.014 0.000 0.804 185 G HN 0.605 nan 8.290 nan 0.000 0.489 186 G N 0.422 109.242 108.800 0.034 0.000 2.212 186 G HA2 -0.310 3.651 3.960 0.000 0.000 0.266 186 G HA3 -0.310 3.651 3.960 0.000 0.000 0.266 186 G C 0.243 175.249 174.900 0.177 0.000 0.978 186 G CA 0.871 46.005 45.100 0.057 0.000 0.632 186 G HN 0.951 nan 8.290 nan 0.000 0.537 187 E N 1.880 122.157 120.200 0.128 0.000 2.415 187 E HA 0.346 4.696 4.350 0.000 0.000 0.260 187 E C 0.559 177.271 176.600 0.185 0.000 1.016 187 E CA -0.086 56.390 56.400 0.127 0.000 0.924 187 E CB 0.076 29.813 29.700 0.061 0.000 0.961 187 E HN 0.681 nan 8.360 nan 0.000 0.459 188 H N 1.451 120.547 119.070 0.043 0.000 3.016 188 H HA 0.742 5.298 4.556 0.000 0.000 0.362 188 H C -1.684 173.664 175.328 0.034 0.000 1.233 188 H CA -1.053 55.011 56.048 0.027 0.000 1.124 188 H CB 1.032 30.813 29.762 0.033 0.000 1.850 188 H HN 0.429 nan 8.280 nan 0.000 0.549 189 A N 1.727 124.467 122.820 -0.134 0.000 2.423 189 A HA 0.440 4.760 4.320 0.000 0.000 0.304 189 A C 1.212 178.376 177.584 -0.700 0.000 1.104 189 A CA -0.515 51.286 52.037 -0.393 0.000 0.757 189 A CB 1.833 20.709 19.000 -0.206 0.000 1.313 189 A HN 0.829 nan 8.150 nan 0.000 0.423 190 M N 1.267 120.201 119.600 -1.109 0.000 2.108 190 M HA -0.228 4.252 4.480 0.000 0.000 0.257 190 M C 1.357 177.470 176.300 -0.311 0.000 1.071 190 M CA 2.383 57.172 55.300 -0.851 0.000 1.093 190 M CB -0.447 31.821 32.600 -0.552 0.000 1.345 190 M HN 0.812 nan 8.290 nan 0.000 0.403 191 N N 0.659 119.208 118.700 -0.252 0.000 2.104 191 N HA -0.180 4.560 4.740 0.000 0.000 0.190 191 N C 1.187 176.613 175.510 -0.141 0.000 1.024 191 N CA 1.848 54.806 53.050 -0.153 0.000 0.853 191 N CB -0.819 37.590 38.487 -0.131 0.000 1.008 191 N HN 0.508 nan 8.380 nan 0.000 0.424 192 D N 0.403 120.709 120.400 -0.156 0.000 2.265 192 D HA -0.069 4.571 4.640 0.000 0.000 0.208 192 D C 1.861 178.071 176.300 -0.150 0.000 0.977 192 D CA 0.732 54.664 54.000 -0.114 0.000 0.871 192 D CB 0.123 40.888 40.800 -0.058 0.000 0.925 192 D HN 0.430 nan 8.370 nan 0.000 0.485 193 I N -1.817 118.622 120.570 -0.219 0.000 3.443 193 I HA 0.044 4.214 4.170 0.000 0.000 0.277 193 I C 0.294 176.011 176.117 -0.667 0.000 1.169 193 I CA 0.049 61.105 61.300 -0.407 0.000 1.419 193 I CB 0.359 38.117 38.000 -0.403 0.000 1.331 193 I HN -0.239 nan 8.210 nan 0.000 0.458 194 F N 0.904 120.770 119.950 -0.141 0.000 2.497 194 F HA 0.614 5.141 4.527 0.000 0.000 0.331 194 F C 0.253 175.977 175.800 -0.126 0.000 1.060 194 F CA -0.788 57.137 58.000 -0.124 0.000 0.989 194 F CB 1.039 39.942 39.000 -0.161 0.000 1.245 194 F HN -0.174 nan 8.300 nan 0.000 0.486 195 R N 1.027 121.570 120.500 0.070 0.000 2.533 195 R HA 0.735 5.075 4.340 0.000 0.000 0.288 195 R C -1.369 174.935 176.300 0.007 0.000 1.039 195 R CA -0.680 55.422 56.100 0.003 0.000 0.909 195 R CB 1.313 31.596 30.300 -0.028 0.000 1.195 195 R HN 0.858 nan 8.270 nan 0.000 0.438 196 A N 2.315 125.125 122.820 -0.017 0.000 2.616 196 A HA 0.347 4.667 4.320 0.000 0.000 0.234 196 A C 1.399 178.956 177.584 -0.045 0.000 1.024 196 A CA 1.399 53.418 52.037 -0.029 0.000 0.758 196 A CB -0.732 18.252 19.000 -0.026 0.000 0.939 196 A HN 1.831 nan 8.150 nan 0.000 0.510 197 G N 1.384 110.135 108.800 -0.081 0.000 2.258 197 G HA2 -0.198 3.762 3.960 0.000 0.000 0.233 197 G HA3 -0.198 3.762 3.960 0.000 0.000 0.233 197 G C 0.169 174.932 174.900 -0.230 0.000 1.006 197 G CA 0.449 45.471 45.100 -0.130 0.000 0.620 197 G HN 0.920 nan 8.290 nan 0.000 0.511 198 E N -0.551 119.560 120.200 -0.148 0.000 2.376 198 E HA 0.514 4.864 4.350 0.000 0.000 0.254 198 E C -0.587 175.837 176.600 -0.294 0.000 1.213 198 E CA -0.479 55.843 56.400 -0.131 0.000 0.945 198 E CB 0.560 30.288 29.700 0.046 0.000 1.057 198 E HN 0.354 nan 8.360 nan 0.000 0.479 199 Y N -0.271 120.095 120.300 0.111 0.000 2.342 199 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 199 Y C 0.090 176.087 175.900 0.162 0.000 1.067 199 Y CA -0.595 57.571 58.100 0.109 0.000 1.128 199 Y CB 1.769 40.276 38.460 0.079 0.000 1.200 199 Y HN 0.437 nan 8.280 nan 0.000 0.464 200 A N 2.475 125.458 122.820 0.272 0.000 2.449 200 A HA 0.581 4.901 4.320 0.000 0.000 0.302 200 A C -1.616 176.104 177.584 0.226 0.000 1.048 200 A CA -0.973 51.230 52.037 0.276 0.000 0.708 200 A CB 1.034 20.151 19.000 0.195 0.000 1.274 200 A HN 0.636 nan 8.150 nan 0.000 0.410 201 D N 1.575 122.096 120.400 0.202 0.000 2.274 201 D HA 0.422 5.062 4.640 0.000 0.000 0.239 201 D C -0.582 175.825 176.300 0.179 0.000 1.104 201 D CA 0.103 54.197 54.000 0.156 0.000 0.840 201 D CB 1.719 42.590 40.800 0.118 0.000 1.100 201 D HN 0.135 nan 8.370 nan 0.000 0.477 202 V N 2.409 122.357 119.914 0.058 0.000 2.294 202 V HA 0.500 4.620 4.120 0.000 0.000 0.272 202 V C 0.730 176.745 176.094 -0.133 0.000 1.027 202 V CA -0.759 61.469 62.300 -0.120 0.000 0.823 202 V CB 0.814 32.482 31.823 -0.258 0.000 1.030 202 V HN 0.639 nan 8.190 nan 0.000 0.457 203 A N 3.822 126.534 122.820 -0.180 0.000 2.249 203 A HA 0.973 5.293 4.320 0.000 0.000 0.281 203 A C 0.610 178.003 177.584 -0.317 0.000 1.127 203 A CA 0.248 52.106 52.037 -0.298 0.000 0.833 203 A CB 0.815 19.447 19.000 -0.613 0.000 1.140 203 A HN 1.622 nan 8.150 nan 0.000 0.502 204 G N -2.467 106.162 108.800 -0.285 0.000 2.368 204 G HA2 0.468 4.428 3.960 0.000 0.000 0.303 204 G HA3 0.468 4.428 3.960 0.000 0.000 0.303 204 G C -1.511 173.255 174.900 -0.223 0.000 1.590 204 G CA -0.403 44.543 45.100 -0.256 0.000 0.938 204 G HN 1.118 nan 8.290 nan 0.000 0.675 205 V N 2.362 122.128 119.914 -0.248 0.000 2.385 205 V HA 0.492 4.612 4.120 0.000 0.000 0.269 205 V C 1.456 177.405 176.094 -0.243 0.000 1.043 205 V CA 0.236 62.353 62.300 -0.304 0.000 0.906 205 V CB 0.744 32.266 31.823 -0.501 0.000 0.995 205 V HN 1.243 nan 8.190 nan 0.000 0.467 206 T N 3.427 117.872 114.554 -0.181 0.000 2.716 206 T HA 0.077 4.427 4.350 0.000 0.000 0.335 206 T C 0.180 174.831 174.700 -0.081 0.000 1.081 206 T CA -0.379 61.652 62.100 -0.114 0.000 1.073 206 T CB 0.219 69.048 68.868 -0.065 0.000 0.993 206 T HN 0.583 nan 8.240 nan 0.000 0.547 207 K N 0.816 121.190 120.400 -0.043 0.000 2.401 207 K HA 0.394 4.714 4.320 0.000 0.000 0.278 207 K C 0.733 177.338 176.600 0.008 0.000 1.018 207 K CA -0.127 56.158 56.287 -0.004 0.000 0.981 207 K CB 0.423 32.913 32.500 -0.017 0.000 0.933 207 K HN 0.802 nan 8.250 nan 0.000 0.477 208 G N 1.816 110.648 108.800 0.054 0.000 2.367 208 G HA2 0.240 4.200 3.960 0.000 0.000 0.314 208 G HA3 0.240 4.200 3.960 0.000 0.000 0.314 208 G C -0.266 174.622 174.900 -0.020 0.000 1.130 208 G CA -0.576 44.540 45.100 0.027 0.000 0.864 208 G HN 0.569 nan 8.290 nan 0.000 0.486 209 K N 1.624 122.001 120.400 -0.038 0.000 2.676 209 K HA 0.367 4.687 4.320 0.000 0.000 0.205 209 K C 1.170 177.747 176.600 -0.039 0.000 1.084 209 K CA 0.057 56.323 56.287 -0.035 0.000 1.057 209 K CB 0.984 33.465 32.500 -0.031 0.000 0.791 209 K HN 0.968 nan 8.250 nan 0.000 0.484 210 G N 1.887 110.655 108.800 -0.052 0.000 2.622 210 G HA2 -0.359 3.601 3.960 0.000 0.000 0.272 210 G HA3 -0.359 3.601 3.960 0.000 0.000 0.272 210 G C 0.036 174.919 174.900 -0.028 0.000 1.308 210 G CA 0.017 45.088 45.100 -0.048 0.000 0.919 210 G HN 0.341 nan 8.290 nan 0.000 0.565 211 T N -0.973 113.571 114.554 -0.017 0.000 2.799 211 T HA 0.558 4.908 4.350 0.000 0.000 0.296 211 T C -0.025 174.677 174.700 0.002 0.000 0.947 211 T CA 0.091 62.192 62.100 0.001 0.000 1.141 211 T CB 1.467 70.339 68.868 0.006 0.000 0.891 211 T HN 0.686 nan 8.240 nan 0.000 0.533 212 Q N 1.822 121.627 119.800 0.008 0.000 2.399 212 Q HA 0.584 4.924 4.340 0.000 0.000 0.276 212 Q C 0.426 176.446 176.000 0.032 0.000 1.098 212 Q CA -0.742 55.065 55.803 0.008 0.000 0.827 212 Q CB 2.170 30.900 28.738 -0.013 0.000 1.386 212 Q HN 0.967 nan 8.270 nan 0.000 0.443 213 G N 1.016 109.838 108.800 0.037 0.000 2.569 213 G HA2 0.252 4.212 3.960 0.000 0.000 0.249 213 G HA3 0.252 4.212 3.960 0.000 0.000 0.249 213 G C -1.769 173.194 174.900 0.106 0.000 1.216 213 G CA -0.899 44.241 45.100 0.067 0.000 0.845 213 G HN 0.339 nan 8.290 nan 0.000 0.568 214 P HA -0.146 nan 4.420 nan 0.000 0.216 214 P C 2.130 179.555 177.300 0.208 0.000 1.150 214 P CA 0.552 63.821 63.100 0.282 0.000 0.843 214 P CB 0.142 31.972 31.700 0.216 0.000 0.787 215 V N 0.196 120.185 119.914 0.125 0.000 2.252 215 V HA -0.289 3.831 4.120 0.000 0.000 0.249 215 V C 2.469 178.602 176.094 0.066 0.000 1.056 215 V CA 2.037 64.391 62.300 0.090 0.000 1.022 215 V CB -0.868 30.994 31.823 0.064 0.000 0.641 215 V HN 0.155 nan 8.190 nan 0.000 0.445 216 K N -0.679 119.744 120.400 0.039 0.000 2.116 216 K HA -0.097 4.223 4.320 0.000 0.000 0.203 216 K C 2.436 179.007 176.600 -0.048 0.000 1.052 216 K CA 0.896 57.182 56.287 -0.002 0.000 0.952 216 K CB -0.042 32.453 32.500 -0.009 0.000 0.729 216 K HN 0.239 nan 8.250 nan 0.000 0.446 217 R N -0.905 119.560 120.500 -0.058 0.000 2.075 217 R HA -0.116 4.224 4.340 0.000 0.000 0.232 217 R C 0.969 176.988 176.300 -0.467 0.000 1.126 217 R CA 1.746 57.693 56.100 -0.256 0.000 0.963 217 R CB 0.026 30.185 30.300 -0.236 0.000 0.858 217 R HN 0.268 nan 8.270 nan 0.000 0.435 218 W N -1.482 119.817 121.300 -0.002 0.000 2.871 218 W HA 0.342 5.002 4.660 0.000 0.000 0.340 218 W C 0.698 177.213 176.519 -0.007 0.000 1.058 218 W CA 0.254 57.595 57.345 -0.007 0.000 1.633 218 W CB 0.932 30.393 29.460 0.002 0.000 1.067 218 W HN 0.269 nan 8.180 nan 0.000 0.554 219 G N 1.767 110.670 108.800 0.173 0.000 2.182 219 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 219 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 219 G C 0.085 175.053 174.900 0.113 0.000 1.042 219 G CA 0.052 45.218 45.100 0.109 0.000 0.775 219 G HN 0.355 nan 8.290 nan 0.000 0.501 220 V N -3.178 116.813 119.914 0.130 0.000 3.214 220 V HA 0.695 4.815 4.120 0.000 0.000 0.306 220 V C 0.837 176.971 176.094 0.067 0.000 1.078 220 V CA -0.708 61.645 62.300 0.089 0.000 1.077 220 V CB 0.909 32.783 31.823 0.084 0.000 1.121 220 V HN 0.463 nan 8.190 nan 0.000 0.468 221 Q N 0.487 120.316 119.800 0.049 0.000 2.407 221 Q HA 0.389 4.729 4.340 0.000 0.000 0.214 221 Q C -0.425 175.605 176.000 0.050 0.000 1.043 221 Q CA -0.510 55.319 55.803 0.043 0.000 0.983 221 Q CB 0.744 29.502 28.738 0.033 0.000 1.211 221 Q HN 0.686 nan 8.270 nan 0.000 0.564 222 K N 0.714 121.144 120.400 0.051 0.000 2.177 222 K HA 0.382 4.702 4.320 0.000 0.000 0.238 222 K C -0.247 176.393 176.600 0.067 0.000 1.015 222 K CA -0.936 55.387 56.287 0.060 0.000 0.922 222 K CB 0.755 33.288 32.500 0.055 0.000 1.127 222 K HN 0.291 nan 8.250 nan 0.000 0.469 223 R N 1.867 122.420 120.500 0.090 0.000 2.389 223 R HA 0.142 4.482 4.340 0.000 0.000 0.295 223 R C 0.070 176.443 176.300 0.121 0.000 1.075 223 R CA -0.067 56.101 56.100 0.113 0.000 1.005 223 R CB 0.452 30.855 30.300 0.172 0.000 0.987 223 R HN 0.378 nan 8.270 nan 0.000 0.452 224 K N 0.842 121.327 120.400 0.141 0.000 2.168 224 K HA 0.397 4.717 4.320 0.000 0.000 0.239 224 K C 0.910 177.601 176.600 0.152 0.000 0.999 224 K CA -0.218 56.148 56.287 0.131 0.000 0.900 224 K CB 0.989 33.554 32.500 0.109 0.000 1.111 224 K HN 0.720 nan 8.250 nan 0.000 0.452 225 G N 1.499 110.346 108.800 0.079 0.000 2.568 225 G HA2 -0.417 3.543 3.960 0.000 0.000 0.334 225 G HA3 -0.417 3.543 3.960 0.000 0.000 0.334 225 G C 0.985 175.874 174.900 -0.018 0.000 1.348 225 G CA 1.123 46.235 45.100 0.021 0.000 0.949 225 G HN 0.723 nan 8.290 nan 0.000 0.532 226 K N -0.572 119.752 120.400 -0.125 0.000 2.228 226 K HA -0.227 4.093 4.320 0.000 0.000 0.205 226 K C 2.197 178.710 176.600 -0.146 0.000 1.045 226 K CA 2.077 58.266 56.287 -0.163 0.000 0.931 226 K CB -0.265 32.087 32.500 -0.246 0.000 0.727 226 K HN 0.658 nan 8.250 nan 0.000 0.458 227 H N -0.736 118.357 119.070 0.039 0.000 2.457 227 H HA -0.049 4.507 4.556 0.000 0.000 0.294 227 H C 1.859 177.251 175.328 0.106 0.000 1.064 227 H CA 1.238 57.319 56.048 0.056 0.000 1.330 227 H CB -0.045 29.736 29.762 0.032 0.000 1.395 227 H HN 0.342 nan 8.280 nan 0.000 0.541 228 A N 0.967 123.899 122.820 0.186 0.000 2.168 228 A HA -0.070 4.250 4.320 0.000 0.000 0.215 228 A C 2.254 179.909 177.584 0.120 0.000 1.152 228 A CA 0.660 52.786 52.037 0.149 0.000 0.716 228 A CB -0.170 18.892 19.000 0.102 0.000 0.794 228 A HN 0.247 nan 8.150 nan 0.000 0.465 229 R N -0.971 119.590 120.500 0.102 0.000 2.362 229 R HA 0.093 4.433 4.340 0.000 0.000 0.227 229 R C 1.084 177.452 176.300 0.113 0.000 0.905 229 R CA 0.021 56.169 56.100 0.079 0.000 1.067 229 R CB 0.223 30.550 30.300 0.044 0.000 1.078 229 R HN 0.399 nan 8.270 nan 0.000 0.516 230 Q N -0.688 119.228 119.800 0.194 0.000 2.432 230 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 230 Q C 1.126 177.379 176.000 0.423 0.000 0.945 230 Q CA 1.084 57.060 55.803 0.288 0.000 0.924 230 Q CB 1.119 30.034 28.738 0.295 0.000 1.016 230 Q HN 0.518 nan 8.270 nan 0.000 0.503 231 G N -1.401 107.561 108.800 0.270 0.000 2.318 231 G HA2 -0.118 3.842 3.960 0.000 0.000 0.172 231 G HA3 -0.118 3.842 3.960 0.000 0.000 0.172 231 G C -0.547 174.052 174.900 -0.501 0.000 1.002 231 G CA -0.687 44.295 45.100 -0.197 0.000 0.697 231 G HN 0.123 nan 8.290 nan 0.000 0.483 232 W N 0.309 121.627 121.300 0.030 0.000 2.532 232 W HA 0.702 5.362 4.660 0.000 0.000 0.321 232 W C 0.614 177.153 176.519 0.033 0.000 1.037 232 W CA -0.703 56.658 57.345 0.027 0.000 1.220 232 W CB 1.442 30.917 29.460 0.026 0.000 1.361 232 W HN 0.061 nan 8.180 nan 0.000 0.468 233 R N 0.603 121.184 120.500 0.135 0.000 2.428 233 R HA 0.143 4.483 4.340 0.000 0.000 0.193 233 R C 1.052 177.410 176.300 0.096 0.000 0.852 233 R CA 0.214 56.379 56.100 0.108 0.000 1.055 233 R CB 0.673 31.004 30.300 0.052 0.000 1.343 233 R HN 0.261 nan 8.270 nan 0.000 0.655 234 R N 1.055 121.601 120.500 0.077 0.000 2.700 234 R HA 0.319 4.659 4.340 0.000 0.000 0.399 234 R C -0.516 175.836 176.300 0.087 0.000 1.115 234 R CA -0.171 55.972 56.100 0.072 0.000 1.058 234 R CB 1.024 31.353 30.300 0.047 0.000 1.389 234 R HN -0.154 nan 8.270 nan 0.000 0.582 235 R N 1.412 121.989 120.500 0.128 0.000 2.514 235 R HA 0.416 4.756 4.340 0.000 0.000 0.301 235 R C 0.429 176.804 176.300 0.125 0.000 0.962 235 R CA -0.785 55.402 56.100 0.145 0.000 0.882 235 R CB 1.859 32.303 30.300 0.241 0.000 1.143 235 R HN 0.133 nan 8.270 nan 0.000 0.452 236 I N -0.918 119.701 120.570 0.081 0.000 3.004 236 I HA 0.221 4.391 4.170 0.000 0.000 0.287 236 I C 1.323 177.448 176.117 0.013 0.000 1.144 236 I CA -0.070 61.252 61.300 0.037 0.000 1.353 236 I CB 0.736 38.741 38.000 0.008 0.000 1.417 236 I HN 0.688 nan 8.210 nan 0.000 0.602 237 G N 3.485 112.267 108.800 -0.030 0.000 2.491 237 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 237 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 237 G C 0.479 175.340 174.900 -0.064 0.000 1.180 237 G CA 1.165 46.222 45.100 -0.072 0.000 0.774 237 G HN 1.021 nan 8.290 nan 0.000 0.562 238 N N -1.579 117.093 118.700 -0.047 0.000 2.745 238 N HA 0.141 4.881 4.740 0.000 0.000 0.256 238 N C -0.160 175.328 175.510 -0.037 0.000 1.268 238 N CA -0.691 52.333 53.050 -0.043 0.000 0.887 238 N CB 0.868 39.325 38.487 -0.051 0.000 1.575 238 N HN -0.008 nan 8.380 nan 0.000 0.496 239 L N 0.629 121.833 121.223 -0.033 0.000 2.693 239 L HA 0.315 4.655 4.340 0.000 0.000 0.242 239 L C 1.203 178.052 176.870 -0.035 0.000 1.157 239 L CA 0.692 55.511 54.840 -0.035 0.000 0.929 239 L CB -1.212 40.831 42.059 -0.027 0.000 1.103 239 L HN 0.957 nan 8.230 nan 0.000 0.430 240 G N -0.476 108.306 108.800 -0.030 0.000 2.343 240 G HA2 -0.023 3.937 3.960 0.000 0.000 0.465 240 G HA3 -0.023 3.937 3.960 0.000 0.000 0.465 240 G C -3.048 171.856 174.900 0.007 0.000 1.282 240 G CA -0.902 44.188 45.100 -0.016 0.000 0.996 240 G HN -0.097 nan 8.290 nan 0.000 0.521 241 P HA 0.225 nan 4.420 nan 0.000 0.282 241 P C 0.434 177.831 177.300 0.163 0.000 1.287 241 P CA -0.484 62.669 63.100 0.087 0.000 0.792 241 P CB 0.941 32.685 31.700 0.074 0.000 1.163 242 W N 0.758 122.045 121.300 -0.022 0.000 2.378 242 W HA -0.005 4.655 4.660 0.000 0.000 0.313 242 W C -0.027 176.483 176.519 -0.016 0.000 1.197 242 W CA 1.335 58.669 57.345 -0.018 0.000 1.304 242 W CB -0.506 28.944 29.460 -0.017 0.000 1.148 242 W HN 0.278 nan 8.180 nan 0.000 0.494 243 N N 0.914 119.790 118.700 0.293 0.000 2.321 243 N HA 0.211 4.951 4.740 0.000 0.000 0.299 243 N C -2.430 173.128 175.510 0.080 0.000 1.048 243 N CA -1.104 52.037 53.050 0.151 0.000 0.836 243 N CB 2.125 40.643 38.487 0.051 0.000 1.269 243 N HN -0.182 nan 8.380 nan 0.000 0.486 244 P HA 0.077 nan 4.420 nan 0.000 0.272 244 P C -0.417 176.934 177.300 0.085 0.000 1.223 244 P CA -0.232 62.905 63.100 0.062 0.000 0.784 244 P CB 0.506 32.225 31.700 0.033 0.000 0.923 245 S N 1.915 117.669 115.700 0.090 0.000 3.548 245 S HA 0.387 4.857 4.470 0.000 0.000 0.195 245 S C 0.384 175.006 174.600 0.037 0.000 1.432 245 S CA -0.790 57.459 58.200 0.083 0.000 1.087 245 S CB -0.700 62.569 63.200 0.115 0.000 1.337 245 S HN 0.622 nan 8.310 nan 0.000 0.505 246 R N -1.362 119.153 120.500 0.025 0.000 2.644 246 R HA 0.469 4.809 4.340 0.000 0.000 0.257 246 R C -1.953 174.347 176.300 0.001 0.000 1.082 246 R CA -0.996 55.109 56.100 0.010 0.000 0.927 246 R CB 0.549 30.857 30.300 0.012 0.000 1.258 246 R HN 0.053 nan 8.270 nan 0.000 0.459 247 V N 2.952 122.862 119.914 -0.007 0.000 2.470 247 V HA 0.247 4.367 4.120 0.000 0.000 0.276 247 V C 0.773 176.856 176.094 -0.018 0.000 1.040 247 V CA -0.230 62.060 62.300 -0.016 0.000 1.008 247 V CB 0.840 32.652 31.823 -0.018 0.000 0.990 247 V HN 0.575 nan 8.190 nan 0.000 0.477 248 R N 2.919 123.403 120.500 -0.028 0.000 2.490 248 R HA 0.146 4.486 4.340 0.000 0.000 0.280 248 R C 1.539 177.810 176.300 -0.048 0.000 1.077 248 R CA 0.265 56.346 56.100 -0.032 0.000 1.065 248 R CB 0.959 31.238 30.300 -0.035 0.000 1.003 248 R HN 0.941 nan 8.270 nan 0.000 0.470 249 S N 0.710 116.388 115.700 -0.036 0.000 2.440 249 S HA -0.192 4.278 4.470 0.000 0.000 0.240 249 S C 1.659 176.204 174.600 -0.091 0.000 1.014 249 S CA 1.755 59.932 58.200 -0.039 0.000 0.980 249 S CB -0.447 62.748 63.200 -0.009 0.000 0.775 249 S HN 0.853 nan 8.310 nan 0.000 0.499 250 T N -0.323 114.165 114.554 -0.110 0.000 3.160 250 T HA 0.176 4.526 4.350 0.000 0.000 0.257 250 T C 0.584 175.113 174.700 -0.284 0.000 1.147 250 T CA 0.263 62.258 62.100 -0.176 0.000 1.064 250 T CB -0.675 68.122 68.868 -0.117 0.000 0.949 250 T HN 0.392 nan 8.240 nan 0.000 0.526 251 V N 3.309 123.074 119.914 -0.248 0.000 2.461 251 V HA 0.435 4.555 4.120 0.000 0.000 0.275 251 V C -2.448 173.381 176.094 -0.442 0.000 1.047 251 V CA -2.758 59.372 62.300 -0.284 0.000 0.955 251 V CB 0.827 32.553 31.823 -0.162 0.000 0.988 251 V HN 0.154 nan 8.190 nan 0.000 0.471 252 P HA 0.130 nan 4.420 nan 0.000 0.258 252 P C -0.846 176.262 177.300 -0.319 0.000 1.187 252 P CA 0.469 63.000 63.100 -0.948 0.000 0.767 252 P CB 0.342 31.669 31.700 -0.622 0.000 0.770 253 Q N 0.594 120.344 119.800 -0.083 0.000 2.495 253 Q HA 0.257 4.597 4.340 0.000 0.000 0.287 253 Q C -0.256 175.926 176.000 0.303 0.000 1.078 253 Q CA -1.065 54.813 55.803 0.125 0.000 0.793 253 Q CB 1.596 30.374 28.738 0.066 0.000 1.459 253 Q HN 0.456 nan 8.270 nan 0.000 0.422 254 Q N 0.453 120.368 119.800 0.192 0.000 2.414 254 Q HA 0.291 4.631 4.340 0.000 0.000 0.288 254 Q C -0.514 175.576 176.000 0.150 0.000 1.086 254 Q CA 1.307 57.205 55.803 0.158 0.000 0.943 254 Q CB 0.404 29.200 28.738 0.097 0.000 1.282 254 Q HN 0.810 nan 8.270 nan 0.000 0.438 255 G N 2.095 110.961 108.800 0.110 0.000 2.336 255 G HA2 0.013 3.974 3.960 0.000 0.000 0.286 255 G HA3 0.013 3.974 3.960 0.000 0.000 0.286 255 G C -1.592 173.343 174.900 0.058 0.000 1.269 255 G CA -0.731 44.425 45.100 0.092 0.000 0.873 255 G HN 0.536 nan 8.290 nan 0.000 0.494 256 Q N 0.943 120.784 119.800 0.069 0.000 2.304 256 Q HA 0.529 4.869 4.340 0.000 0.000 0.260 256 Q C -0.170 175.878 176.000 0.081 0.000 0.965 256 Q CA 0.455 56.288 55.803 0.049 0.000 0.898 256 Q CB 0.894 29.669 28.738 0.062 0.000 1.196 256 Q HN 0.988 nan 8.270 nan 0.000 0.402 257 T N 0.168 114.736 114.554 0.023 0.000 3.011 257 T HA 0.723 5.073 4.350 0.000 0.000 0.303 257 T C -0.104 174.572 174.700 -0.040 0.000 0.997 257 T CA 0.114 62.260 62.100 0.077 0.000 1.007 257 T CB 1.241 70.102 68.868 -0.011 0.000 1.017 257 T HN 0.821 nan 8.240 nan 0.000 0.443 258 G N 2.102 110.815 108.800 -0.145 0.000 2.541 258 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 258 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 258 G C -0.458 174.122 174.900 -0.533 0.000 1.286 258 G CA -0.107 44.857 45.100 -0.227 0.000 0.894 258 G HN 1.953 nan 8.290 nan 0.000 0.575 259 Y N 0.022 120.097 120.300 -0.375 0.000 3.168 259 Y HA -0.223 4.327 4.550 0.000 0.000 0.207 259 Y C 0.517 176.193 175.900 -0.373 0.000 1.280 259 Y CA 1.809 59.725 58.100 -0.306 0.000 1.235 259 Y CB -1.726 36.587 38.460 -0.244 0.000 1.370 259 Y HN 0.896 nan 8.280 nan 0.000 0.537 260 H N -0.707 118.269 119.070 -0.157 0.000 2.679 260 H HA 0.480 5.036 4.556 0.000 0.000 0.367 260 H C -0.119 175.105 175.328 -0.174 0.000 1.162 260 H CA -0.647 55.321 56.048 -0.133 0.000 1.181 260 H CB 1.160 30.876 29.762 -0.076 0.000 1.693 260 H HN 0.380 nan 8.280 nan 0.000 0.538 261 Q N 2.201 121.996 119.800 -0.009 0.000 2.299 261 Q HA 0.330 4.670 4.340 0.000 0.000 0.246 261 Q C -0.704 175.287 176.000 -0.016 0.000 0.935 261 Q CA -0.622 55.136 55.803 -0.076 0.000 0.887 261 Q CB 0.629 29.308 28.738 -0.100 0.000 1.223 261 Q HN 0.513 nan 8.270 nan 0.000 0.439 262 R N 2.127 122.594 120.500 -0.057 0.000 2.626 262 R HA 0.385 4.725 4.340 0.000 0.000 0.274 262 R C -1.451 174.817 176.300 -0.054 0.000 1.031 262 R CA -0.674 55.422 56.100 -0.007 0.000 0.898 262 R CB 2.325 32.614 30.300 -0.018 0.000 1.222 262 R HN 0.664 nan 8.270 nan 0.000 0.455 263 T N 1.705 116.254 114.554 -0.008 0.000 2.977 263 T HA 0.189 4.539 4.350 0.000 0.000 0.346 263 T C -0.358 174.360 174.700 0.030 0.000 1.140 263 T CA -0.442 61.655 62.100 -0.005 0.000 1.040 263 T CB 0.847 69.734 68.868 0.032 0.000 1.046 263 T HN 0.380 nan 8.240 nan 0.000 0.494 264 E N 3.374 123.578 120.200 0.008 0.000 2.180 264 E HA 0.293 4.643 4.350 0.000 0.000 0.283 264 E C -0.413 176.214 176.600 0.044 0.000 1.061 264 E CA -0.644 55.768 56.400 0.020 0.000 0.861 264 E CB 0.323 30.017 29.700 -0.009 0.000 1.056 264 E HN 0.277 nan 8.360 nan 0.000 0.407 265 L N 4.296 125.548 121.223 0.049 0.000 2.436 265 L HA 0.151 4.491 4.340 0.000 0.000 0.265 265 L C 0.205 177.115 176.870 0.067 0.000 1.168 265 L CA 0.059 54.932 54.840 0.055 0.000 0.815 265 L CB 0.278 42.356 42.059 0.031 0.000 1.109 265 L HN 0.636 nan 8.230 nan 0.000 0.462 266 N N 1.222 119.976 118.700 0.091 0.000 2.642 266 N HA -0.197 4.543 4.740 0.000 0.000 0.269 266 N C -0.773 174.888 175.510 0.252 0.000 1.073 266 N CA 0.704 53.836 53.050 0.135 0.000 0.748 266 N CB -0.745 37.715 38.487 -0.045 0.000 0.894 266 N HN 0.436 nan 8.380 nan 0.000 0.548 267 K N 1.140 121.695 120.400 0.258 0.000 2.213 267 K HA 0.253 4.573 4.320 0.000 0.000 0.270 267 K C 0.711 177.435 176.600 0.207 0.000 1.002 267 K CA -0.556 55.859 56.287 0.213 0.000 0.868 267 K CB 2.062 34.639 32.500 0.127 0.000 1.093 267 K HN 0.286 nan 8.250 nan 0.000 0.454 268 R N 3.289 123.869 120.500 0.133 0.000 2.491 268 R HA 0.163 4.503 4.340 0.000 0.000 0.283 268 R C -0.407 175.845 176.300 -0.081 0.000 1.072 268 R CA -0.284 55.720 56.100 -0.160 0.000 1.048 268 R CB 0.387 30.586 30.300 -0.169 0.000 0.983 268 R HN 0.490 nan 8.270 nan 0.000 0.450 269 L N 6.851 127.997 121.223 -0.127 0.000 2.282 269 L HA 0.145 4.485 4.340 0.000 0.000 0.287 269 L C 1.213 178.048 176.870 -0.058 0.000 1.075 269 L CA -0.601 54.201 54.840 -0.063 0.000 0.839 269 L CB 1.080 43.096 42.059 -0.071 0.000 1.219 269 L HN 0.756 nan 8.230 nan 0.000 0.434 270 I N 1.097 121.654 120.570 -0.021 0.000 2.315 270 I HA -0.078 4.092 4.170 0.000 0.000 0.248 270 I C 0.638 176.759 176.117 0.006 0.000 1.117 270 I CA 1.347 62.641 61.300 -0.009 0.000 1.404 270 I CB -0.569 37.436 38.000 0.009 0.000 1.071 270 I HN 0.674 nan 8.210 nan 0.000 0.419 271 D N -1.060 119.357 120.400 0.028 0.000 2.706 271 D HA 0.397 5.037 4.640 0.000 0.000 0.227 271 D C -1.234 175.096 176.300 0.050 0.000 1.233 271 D CA -0.411 53.617 54.000 0.047 0.000 0.768 271 D CB 1.538 42.398 40.800 0.100 0.000 1.490 271 D HN -0.067 nan 8.370 nan 0.000 0.458 272 I N 2.857 123.411 120.570 -0.028 0.000 2.411 272 I HA 0.691 4.861 4.170 0.000 0.000 0.284 272 I C 0.782 176.743 176.117 -0.260 0.000 1.012 272 I CA -0.380 60.839 61.300 -0.134 0.000 1.119 272 I CB 1.622 39.536 38.000 -0.142 0.000 1.261 272 I HN 0.445 nan 8.210 nan 0.000 0.448 273 G N 4.567 112.974 108.800 -0.655 0.000 3.252 273 G HA2 0.739 4.699 3.960 0.000 0.000 0.181 273 G HA3 0.739 4.699 3.960 0.000 0.000 0.181 273 G C -1.318 173.017 174.900 -0.943 0.000 1.187 273 G CA -0.238 44.424 45.100 -0.730 0.000 0.886 273 G HN 0.532 nan 8.290 nan 0.000 0.615 274 E N -2.169 117.642 120.200 -0.648 0.000 2.388 274 E HA 0.486 4.836 4.350 0.000 0.000 0.282 274 E C -0.301 176.354 176.600 0.091 0.000 1.026 274 E CA 0.153 56.401 56.400 -0.253 0.000 0.820 274 E CB 1.266 30.880 29.700 -0.143 0.000 1.226 274 E HN 1.885 nan 8.360 nan 0.000 0.432 275 G N 2.707 111.631 108.800 0.206 0.000 2.342 275 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 275 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 275 G C -0.578 174.463 174.900 0.236 0.000 1.243 275 G CA 0.063 45.283 45.100 0.199 0.000 1.083 275 G HN 0.735 nan 8.290 nan 0.000 0.500 276 D N -0.590 119.895 120.400 0.140 0.000 2.501 276 D HA 0.183 4.823 4.640 0.000 0.000 0.224 276 D C 1.207 177.515 176.300 0.013 0.000 1.202 276 D CA 0.626 54.670 54.000 0.073 0.000 0.829 276 D CB 0.247 41.073 40.800 0.045 0.000 1.023 276 D HN 0.638 nan 8.370 nan 0.000 0.499 277 E N 1.142 121.365 120.200 0.039 0.000 2.085 277 E HA -0.098 4.252 4.350 0.000 0.000 0.194 277 E C -0.654 175.870 176.600 -0.127 0.000 0.994 277 E CA 1.372 57.762 56.400 -0.017 0.000 0.801 277 E CB -0.628 29.103 29.700 0.050 0.000 0.743 277 E HN 0.390 nan 8.360 nan 0.000 0.453 278 P HA -0.001 nan 4.420 nan 0.000 0.240 278 P C 0.006 177.221 177.300 -0.143 0.000 1.190 278 P CA 0.640 63.582 63.100 -0.264 0.000 0.781 278 P CB 0.196 31.574 31.700 -0.536 0.000 0.931 279 T N 1.053 115.518 114.554 -0.149 0.000 2.932 279 T HA 0.153 4.503 4.350 0.000 0.000 0.312 279 T C 0.397 174.818 174.700 -0.464 0.000 1.071 279 T CA 0.243 62.130 62.100 -0.355 0.000 1.128 279 T CB 0.823 69.572 68.868 -0.200 0.000 0.984 279 T HN -0.250 nan 8.240 nan 0.000 0.549 280 V N 3.205 122.630 119.914 -0.814 0.000 2.617 280 V HA 0.182 4.302 4.120 0.000 0.000 0.298 280 V C 0.195 176.098 176.094 -0.318 0.000 1.048 280 V CA -0.846 61.152 62.300 -0.503 0.000 0.964 280 V CB 1.660 33.155 31.823 -0.547 0.000 1.004 280 V HN 0.839 nan 8.190 nan 0.000 0.466 281 D N 2.786 123.080 120.400 -0.176 0.000 2.488 281 D HA 0.339 4.979 4.640 0.000 0.000 0.238 281 D C 1.132 177.377 176.300 -0.092 0.000 1.138 281 D CA 1.627 55.563 54.000 -0.107 0.000 0.873 281 D CB 0.918 41.683 40.800 -0.059 0.000 1.183 281 D HN 0.940 nan 8.370 nan 0.000 0.458 282 G N 0.980 109.740 108.800 -0.067 0.000 2.268 282 G HA2 -0.022 3.938 3.960 0.000 0.000 0.240 282 G HA3 -0.022 3.938 3.960 0.000 0.000 0.240 282 G C 0.647 175.524 174.900 -0.038 0.000 1.010 282 G CA 0.229 45.305 45.100 -0.040 0.000 0.618 282 G HN 1.468 nan 8.290 nan 0.000 0.516 283 G N -1.183 107.567 108.800 -0.083 0.000 2.784 283 G HA2 0.261 4.221 3.960 0.000 0.000 0.686 283 G HA3 0.261 4.221 3.960 0.000 0.000 0.686 283 G C -0.281 174.621 174.900 0.002 0.000 1.156 283 G CA -0.170 44.899 45.100 -0.052 0.000 0.757 283 G HN 1.168 nan 8.290 nan 0.000 0.642 284 F N 0.803 120.811 119.950 0.097 0.000 2.571 284 F HA 0.277 4.804 4.527 0.000 0.000 0.384 284 F C 1.736 177.609 175.800 0.121 0.000 1.058 284 F CA -0.298 57.769 58.000 0.112 0.000 1.200 284 F CB 0.797 39.901 39.000 0.174 0.000 1.077 284 F HN 0.382 nan 8.300 nan 0.000 0.558 285 V N 5.638 125.717 119.914 0.275 0.000 2.644 285 V HA -0.167 3.953 4.120 0.000 0.000 0.305 285 V C 0.806 177.009 176.094 0.181 0.000 1.053 285 V CA -0.133 62.271 62.300 0.173 0.000 1.186 285 V CB -0.033 31.861 31.823 0.118 0.000 0.895 285 V HN 0.957 nan 8.190 nan 0.000 0.490 286 N N 2.230 121.012 118.700 0.136 0.000 2.693 286 N HA -0.268 4.472 4.740 0.000 0.000 0.249 286 N C -0.036 175.594 175.510 0.200 0.000 1.119 286 N CA 1.868 54.992 53.050 0.125 0.000 0.717 286 N CB -0.863 37.682 38.487 0.098 0.000 1.071 286 N HN 0.957 nan 8.380 nan 0.000 0.555 287 Y N -1.213 119.134 120.300 0.079 0.000 3.199 287 Y HA 0.446 4.997 4.550 0.000 0.000 0.211 287 Y C 1.324 177.282 175.900 0.096 0.000 0.959 287 Y CA 1.683 59.831 58.100 0.078 0.000 1.528 287 Y CB 0.436 38.941 38.460 0.076 0.000 1.487 287 Y HN 0.200 nan 8.280 nan 0.000 0.403 288 G N 0.898 109.801 108.800 0.171 0.000 2.293 288 G HA2 0.047 4.008 3.960 0.000 0.000 0.282 288 G HA3 0.047 4.008 3.960 0.000 0.000 0.282 288 G C -1.586 173.439 174.900 0.209 0.000 1.299 288 G CA -0.634 44.493 45.100 0.044 0.000 1.018 288 G HN 0.168 nan 8.290 nan 0.000 0.478 289 E N -0.778 119.486 120.200 0.106 0.000 2.231 289 E HA 0.570 4.920 4.350 0.000 0.000 0.277 289 E C -0.485 176.239 176.600 0.206 0.000 0.999 289 E CA -0.785 55.690 56.400 0.125 0.000 0.827 289 E CB 2.641 32.365 29.700 0.040 0.000 1.101 289 E HN 0.367 nan 8.360 nan 0.000 0.393 290 V N 1.956 122.021 119.914 0.252 0.000 2.612 290 V HA 0.295 4.415 4.120 0.000 0.000 0.301 290 V C -0.460 175.738 176.094 0.173 0.000 1.046 290 V CA -0.283 62.179 62.300 0.271 0.000 0.946 290 V CB 1.699 33.738 31.823 0.361 0.000 1.003 290 V HN 0.788 nan 8.190 nan 0.000 0.459 291 D N 1.957 122.463 120.400 0.177 0.000 3.491 291 D HA 0.464 5.104 4.640 0.000 0.000 0.240 291 D C -0.249 176.135 176.300 0.141 0.000 1.487 291 D CA 0.655 54.742 54.000 0.145 0.000 0.936 291 D CB 0.133 40.989 40.800 0.093 0.000 1.451 291 D HN 0.868 nan 8.370 nan 0.000 0.678 292 G N 0.624 109.534 108.800 0.183 0.000 2.494 292 G HA2 0.509 4.469 3.960 0.000 0.000 0.308 292 G HA3 0.509 4.469 3.960 0.000 0.000 0.308 292 G C -3.026 171.957 174.900 0.138 0.000 1.263 292 G CA -0.835 44.346 45.100 0.135 0.000 0.840 292 G HN 0.001 nan 8.290 nan 0.000 0.479 293 P HA 0.375 nan 4.420 nan 0.000 0.266 293 P C -1.272 176.065 177.300 0.062 0.000 1.215 293 P CA 0.332 63.419 63.100 -0.022 0.000 0.763 293 P CB 0.072 31.776 31.700 0.007 0.000 0.806 294 Y N 0.105 120.436 120.300 0.051 0.000 2.638 294 Y HA 0.850 5.400 4.550 0.000 0.000 0.339 294 Y C -0.838 175.068 175.900 0.009 0.000 1.084 294 Y CA -1.356 56.775 58.100 0.053 0.000 1.068 294 Y CB 0.656 39.156 38.460 0.067 0.000 1.294 294 Y HN 0.098 nan 8.280 nan 0.000 0.480 295 T N 2.933 117.697 114.554 0.349 0.000 2.886 295 T HA 0.534 4.884 4.350 0.000 0.000 0.292 295 T C -1.027 173.806 174.700 0.223 0.000 1.012 295 T CA -0.644 61.570 62.100 0.191 0.000 0.982 295 T CB 1.158 69.998 68.868 -0.047 0.000 1.018 295 T HN 0.637 nan 8.240 nan 0.000 0.451 296 L N 3.114 124.441 121.223 0.172 0.000 2.265 296 L HA 0.576 4.916 4.340 0.000 0.000 0.289 296 L C -0.589 176.320 176.870 0.065 0.000 1.033 296 L CA -0.903 53.991 54.840 0.090 0.000 0.814 296 L CB 1.274 43.375 42.059 0.071 0.000 1.203 296 L HN 0.327 nan 8.230 nan 0.000 0.423 297 V N 4.171 124.124 119.914 0.066 0.000 2.370 297 V HA 0.200 4.320 4.120 0.000 0.000 0.283 297 V C 0.401 176.520 176.094 0.042 0.000 1.023 297 V CA -0.859 61.485 62.300 0.074 0.000 0.857 297 V CB 1.717 33.614 31.823 0.122 0.000 0.985 297 V HN 0.644 nan 8.190 nan 0.000 0.443 298 K N 3.829 124.254 120.400 0.041 0.000 2.524 298 K HA 0.339 4.659 4.320 0.000 0.000 0.279 298 K C 1.023 177.646 176.600 0.038 0.000 0.993 298 K CA 1.271 57.583 56.287 0.040 0.000 1.030 298 K CB 0.040 32.571 32.500 0.051 0.000 0.891 298 K HN 1.098 nan 8.250 nan 0.000 0.488 299 G N 2.488 111.306 108.800 0.030 0.000 2.547 299 G HA2 -0.307 3.653 3.960 0.000 0.000 0.271 299 G HA3 -0.307 3.653 3.960 0.000 0.000 0.271 299 G C -0.540 174.360 174.900 0.000 0.000 1.209 299 G CA 0.040 45.151 45.100 0.019 0.000 0.959 299 G HN 0.932 nan 8.290 nan 0.000 0.563 300 S N -1.241 114.454 115.700 -0.009 0.000 2.654 300 S HA 0.780 5.250 4.470 0.000 0.000 0.283 300 S C -0.377 174.196 174.600 -0.046 0.000 1.180 300 S CA -0.175 58.006 58.200 -0.031 0.000 1.021 300 S CB 2.311 65.491 63.200 -0.033 0.000 1.018 300 S HN 1.531 nan 8.310 nan 0.000 0.532 301 V N 2.462 122.332 119.914 -0.072 0.000 2.709 301 V HA 0.530 4.650 4.120 0.000 0.000 0.308 301 V C -2.259 173.770 176.094 -0.108 0.000 1.062 301 V CA -1.961 60.277 62.300 -0.102 0.000 0.901 301 V CB 1.805 33.548 31.823 -0.133 0.000 1.003 301 V HN 0.901 nan 8.190 nan 0.000 0.425 302 P HA 0.393 nan 4.420 nan 0.000 0.269 302 P C 0.176 177.402 177.300 -0.124 0.000 1.209 302 P CA 0.890 63.922 63.100 -0.113 0.000 0.776 302 P CB 0.926 32.555 31.700 -0.118 0.000 0.876 303 G N 2.076 110.813 108.800 -0.104 0.000 2.707 303 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 303 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 303 G C -3.283 171.574 174.900 -0.071 0.000 1.315 303 G CA -0.722 44.322 45.100 -0.094 0.000 0.832 303 G HN 0.636 nan 8.290 nan 0.000 0.573 304 P HA 0.444 nan 4.420 nan 0.000 0.289 304 P C -0.903 176.382 177.300 -0.024 0.000 1.302 304 P CA -0.741 62.343 63.100 -0.026 0.000 0.923 304 P CB 1.221 32.926 31.700 0.007 0.000 1.238 305 D N 1.670 122.052 120.400 -0.029 0.000 2.583 305 D HA -0.063 4.578 4.640 0.000 0.000 0.232 305 D C 0.870 177.235 176.300 0.108 0.000 1.128 305 D CA 1.077 55.058 54.000 -0.032 0.000 0.859 305 D CB 0.096 40.905 40.800 0.015 0.000 1.169 305 D HN 0.458 nan 8.370 nan 0.000 0.481 306 K N -0.485 120.011 120.400 0.161 0.000 3.556 306 K HA -0.195 4.125 4.320 0.000 0.000 0.272 306 K C 0.658 177.417 176.600 0.266 0.000 1.243 306 K CA 0.515 56.987 56.287 0.307 0.000 0.981 306 K CB -0.795 31.847 32.500 0.237 0.000 1.319 306 K HN 0.378 nan 8.250 nan 0.000 0.505 307 R N 1.718 122.296 120.500 0.130 0.000 2.539 307 R HA 0.276 4.616 4.340 0.000 0.000 0.275 307 R C -0.296 176.016 176.300 0.020 0.000 1.077 307 R CA -0.462 55.690 56.100 0.086 0.000 1.097 307 R CB 0.462 30.755 30.300 -0.012 0.000 1.018 307 R HN 0.123 nan 8.270 nan 0.000 0.483 308 L N 5.681 126.865 121.223 -0.064 0.000 2.361 308 L HA 0.221 4.561 4.340 0.000 0.000 0.278 308 L C -0.731 175.949 176.870 -0.317 0.000 1.113 308 L CA 0.005 54.617 54.840 -0.380 0.000 0.849 308 L CB 1.047 42.904 42.059 -0.337 0.000 1.155 308 L HN 0.389 nan 8.230 nan 0.000 0.452 309 V N 3.291 122.983 119.914 -0.369 0.000 2.881 309 V HA 0.732 4.852 4.120 0.000 0.000 0.316 309 V C -0.100 175.744 176.094 -0.417 0.000 1.070 309 V CA -0.997 61.069 62.300 -0.389 0.000 0.976 309 V CB 1.752 33.312 31.823 -0.439 0.000 1.038 309 V HN 0.771 nan 8.190 nan 0.000 0.446 310 R N 1.660 121.902 120.500 -0.431 0.000 2.534 310 R HA 0.622 4.962 4.340 0.000 0.000 0.301 310 R C -1.674 174.581 176.300 -0.074 0.000 0.961 310 R CA -0.292 55.669 56.100 -0.231 0.000 0.871 310 R CB 2.060 32.165 30.300 -0.326 0.000 1.170 310 R HN 0.753 nan 8.270 nan 0.000 0.446 311 F N 1.984 122.091 119.950 0.263 0.000 2.483 311 F HA 0.588 5.115 4.527 0.000 0.000 0.329 311 F C 0.870 176.904 175.800 0.391 0.000 1.064 311 F CA -0.596 57.541 58.000 0.229 0.000 0.986 311 F CB 1.245 40.156 39.000 -0.148 0.000 1.218 311 F HN 0.225 nan 8.300 nan 0.000 0.484 312 R N 1.590 122.371 120.500 0.469 0.000 2.634 312 R HA 0.408 4.748 4.340 0.000 0.000 0.263 312 R C -3.624 172.900 176.300 0.373 0.000 1.060 312 R CA -1.898 54.361 56.100 0.266 0.000 0.898 312 R CB 2.063 32.016 30.300 -0.580 0.000 1.253 312 R HN 0.255 nan 8.270 nan 0.000 0.461 313 P HA 0.110 nan 4.420 nan 0.000 0.271 313 P C -0.544 176.852 177.300 0.161 0.000 1.226 313 P CA 0.110 63.374 63.100 0.273 0.000 0.765 313 P CB 0.932 32.687 31.700 0.091 0.000 0.835 314 A N 3.618 126.553 122.820 0.191 0.000 2.603 314 A HA 0.021 4.341 4.320 0.000 0.000 0.235 314 A C 1.370 178.994 177.584 0.066 0.000 1.035 314 A CA 0.436 52.548 52.037 0.126 0.000 0.755 314 A CB -0.446 18.651 19.000 0.162 0.000 0.954 314 A HN 0.561 nan 8.150 nan 0.000 0.511 315 V N 0.321 120.249 119.914 0.023 0.000 3.650 315 V HA 0.278 4.398 4.120 0.000 0.000 0.271 315 V C 0.729 176.824 176.094 0.001 0.000 1.281 315 V CA 0.954 63.256 62.300 0.004 0.000 1.120 315 V CB -1.066 30.740 31.823 -0.028 0.000 0.856 315 V HN 0.957 nan 8.190 nan 0.000 0.443 316 R N -0.532 119.968 120.500 -0.000 0.000 2.797 316 R HA 0.510 4.850 4.340 0.000 0.000 0.230 316 R C -3.339 172.941 176.300 -0.034 0.000 1.591 316 R CA -1.162 54.929 56.100 -0.015 0.000 1.501 316 R CB -0.136 30.152 30.300 -0.020 0.000 1.524 316 R HN 0.239 nan 8.270 nan 0.000 0.711 317 P HA 0.257 nan 4.420 nan 0.000 0.274 317 P C -0.264 176.958 177.300 -0.131 0.000 1.246 317 P CA -0.589 62.445 63.100 -0.111 0.000 0.795 317 P CB 0.783 32.460 31.700 -0.039 0.000 1.006 318 N N -0.581 117.986 118.700 -0.222 0.000 2.460 318 N HA 0.076 4.816 4.740 0.000 0.000 0.193 318 N C -0.255 175.170 175.510 -0.141 0.000 1.080 318 N CA 0.597 53.555 53.050 -0.153 0.000 0.869 318 N CB 0.247 38.644 38.487 -0.150 0.000 1.201 318 N HN 0.433 nan 8.380 nan 0.000 0.457 319 D N 0.780 121.040 120.400 -0.233 0.000 2.384 319 D HA 0.210 4.850 4.640 0.000 0.000 0.250 319 D C -0.017 176.298 176.300 0.026 0.000 1.029 319 D CA -0.279 53.666 54.000 -0.093 0.000 0.990 319 D CB 1.369 42.131 40.800 -0.063 0.000 1.175 319 D HN -0.147 nan 8.370 nan 0.000 0.532 320 Q N 0.170 120.023 119.800 0.088 0.000 2.260 320 Q HA 0.369 4.709 4.340 0.000 0.000 0.242 320 Q C -2.502 173.612 176.000 0.189 0.000 0.932 320 Q CA -1.380 54.488 55.803 0.109 0.000 0.891 320 Q CB 0.954 29.732 28.738 0.067 0.000 1.222 320 Q HN 0.011 nan 8.270 nan 0.000 0.453 321 P HA 0.215 nan 4.420 nan 0.000 0.276 321 P C -1.316 176.025 177.300 0.067 0.000 1.230 321 P CA -0.007 63.167 63.100 0.123 0.000 0.776 321 P CB 0.704 32.449 31.700 0.075 0.000 0.888 322 R N 2.777 123.299 120.500 0.036 0.000 2.477 322 R HA 0.318 4.658 4.340 0.000 0.000 0.285 322 R C -0.174 176.120 176.300 -0.010 0.000 1.415 322 R CA -0.419 55.694 56.100 0.021 0.000 1.446 322 R CB 0.054 30.376 30.300 0.036 0.000 1.110 322 R HN 0.442 nan 8.270 nan 0.000 0.590 323 L N 1.700 122.917 121.223 -0.010 0.000 2.516 323 L HA -0.035 4.305 4.340 0.000 0.000 0.288 323 L C 0.050 176.910 176.870 -0.017 0.000 1.246 323 L CA 0.208 55.036 54.840 -0.020 0.000 0.844 323 L CB 0.069 42.119 42.059 -0.014 0.000 1.106 323 L HN 0.637 nan 8.230 nan 0.000 0.509 324 D N 0.549 120.937 120.400 -0.020 0.000 3.164 324 D HA -0.141 4.499 4.640 0.000 0.000 0.200 324 D C -2.376 173.919 176.300 -0.007 0.000 1.222 324 D CA 0.093 54.084 54.000 -0.014 0.000 0.871 324 D CB -0.902 39.891 40.800 -0.012 0.000 0.831 324 D HN 0.326 nan 8.370 nan 0.000 0.389 325 P HA 0.074 nan 4.420 nan 0.000 0.275 325 P C -0.189 177.116 177.300 0.009 0.000 1.227 325 P CA -0.303 62.798 63.100 0.001 0.000 0.781 325 P CB 0.741 32.439 31.700 -0.003 0.000 0.906 326 E N 2.262 122.471 120.200 0.015 0.000 2.257 326 E HA 0.166 4.516 4.350 0.000 0.000 0.278 326 E C -0.989 175.626 176.600 0.026 0.000 1.049 326 E CA -0.356 56.056 56.400 0.020 0.000 0.876 326 E CB 0.454 30.166 29.700 0.021 0.000 1.035 326 E HN 0.115 nan 8.360 nan 0.000 0.419 327 V N 7.073 127.004 119.914 0.028 0.000 2.311 327 V HA 0.211 4.331 4.120 0.000 0.000 0.275 327 V C 1.146 177.267 176.094 0.046 0.000 1.022 327 V CA -0.357 61.962 62.300 0.031 0.000 0.830 327 V CB 1.061 32.896 31.823 0.021 0.000 1.012 327 V HN 0.749 nan 8.190 nan 0.000 0.452 328 R N 2.801 123.340 120.500 0.066 0.000 2.210 328 R HA 0.148 4.488 4.340 0.000 0.000 0.203 328 R C -0.312 176.091 176.300 0.172 0.000 1.010 328 R CA 0.629 56.784 56.100 0.092 0.000 1.008 328 R CB 0.451 30.800 30.300 0.081 0.000 0.923 328 R HN 0.632 nan 8.270 nan 0.000 0.469 329 Y N -0.760 119.531 120.300 -0.015 0.000 2.521 329 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 329 Y C -1.798 174.062 175.900 -0.067 0.000 1.121 329 Y CA -1.430 56.648 58.100 -0.037 0.000 1.037 329 Y CB 1.558 39.995 38.460 -0.038 0.000 1.330 329 Y HN -0.366 nan 8.280 nan 0.000 0.452 330 V N 4.686 124.087 119.914 -0.855 0.000 2.443 330 V HA 0.379 4.499 4.120 0.000 0.000 0.293 330 V C -0.260 175.092 176.094 -1.236 0.000 1.021 330 V CA -0.852 60.975 62.300 -0.789 0.000 0.848 330 V CB 1.604 33.206 31.823 -0.369 0.000 0.998 330 V HN 0.811 nan 8.190 nan 0.000 0.424 331 S N 4.157 119.155 115.700 -1.170 0.000 2.510 331 S HA 0.213 4.683 4.470 0.000 0.000 0.279 331 S C 0.798 175.183 174.600 -0.359 0.000 1.284 331 S CA -0.309 57.428 58.200 -0.771 0.000 1.059 331 S CB 0.137 62.916 63.200 -0.702 0.000 0.901 331 S HN 0.750 nan 8.310 nan 0.000 0.491 332 N N 3.245 121.832 118.700 -0.188 0.000 2.204 332 N HA 0.059 4.799 4.740 0.000 0.000 0.219 332 N C -0.013 175.450 175.510 -0.079 0.000 1.151 332 N CA -0.149 52.817 53.050 -0.140 0.000 0.867 332 N CB 0.413 38.833 38.487 -0.112 0.000 1.043 332 N HN 0.769 nan 8.380 nan 0.000 0.516 333 E N 1.450 121.640 120.200 -0.018 0.000 2.442 333 E HA -0.012 4.338 4.350 0.000 0.000 0.262 333 E C -0.136 176.458 176.600 -0.010 0.000 1.004 333 E CA 0.095 56.506 56.400 0.018 0.000 0.928 333 E CB 0.713 30.460 29.700 0.079 0.000 0.937 333 E HN -0.043 nan 8.360 nan 0.000 0.446 334 S N 3.011 118.704 115.700 -0.012 0.000 2.552 334 S HA -0.020 4.450 4.470 0.000 0.000 0.289 334 S C 0.664 175.270 174.600 0.010 0.000 1.304 334 S CA -0.370 57.818 58.200 -0.020 0.000 1.063 334 S CB 0.269 63.463 63.200 -0.011 0.000 0.848 334 S HN 0.523 nan 8.310 nan 0.000 0.499 335 N N 3.157 121.867 118.700 0.015 0.000 2.521 335 N HA 0.059 4.799 4.740 0.000 0.000 0.188 335 N C -0.298 175.238 175.510 0.044 0.000 1.146 335 N CA 0.462 53.543 53.050 0.052 0.000 0.893 335 N CB 0.139 38.684 38.487 0.096 0.000 0.975 335 N HN 0.656 nan 8.380 nan 0.000 0.451 336 Q N 0.038 119.856 119.800 0.029 0.000 2.400 336 Q HA 0.582 4.922 4.340 0.000 0.000 0.255 336 Q C 0.150 176.163 176.000 0.021 0.000 1.008 336 Q CA -0.605 55.214 55.803 0.026 0.000 0.841 336 Q CB 1.519 30.269 28.738 0.020 0.000 1.220 336 Q HN 0.217 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.813 108.800 0.021 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.111 45.100 0.018 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925