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 3cd6_1_B 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 31.698 31.700 -0.002 0.000 0.726 2 Q N 1.429 121.227 119.800 -0.002 0.000 2.821 2 Q HA -0.128 4.212 4.340 0.000 0.000 0.138 2 Q C -2.108 173.891 176.000 -0.002 0.000 1.496 2 Q CA -0.051 55.750 55.803 -0.003 0.000 0.514 2 Q CB -0.226 28.508 28.738 -0.007 0.000 0.674 2 Q HN 0.185 nan 8.270 nan 0.000 0.317 3 P HA 0.017 nan 4.420 nan 0.000 0.265 3 P C -0.673 176.627 177.300 0.001 0.000 1.187 3 P CA 0.074 63.175 63.100 0.001 0.000 0.766 3 P CB 0.760 32.462 31.700 0.003 0.000 0.820 4 S N 2.446 118.147 115.700 0.001 0.000 2.593 4 S HA 0.446 4.916 4.470 0.000 0.000 0.269 4 S C 0.181 174.783 174.600 0.004 0.000 1.334 4 S CA -0.366 57.835 58.200 0.002 0.000 1.015 4 S CB 0.485 63.686 63.200 0.002 0.000 0.912 4 S HN 0.523 nan 8.310 nan 0.000 0.541 5 R N 1.302 121.805 120.500 0.005 0.000 2.579 5 R HA 0.345 4.685 4.340 0.000 0.000 0.260 5 R C -3.363 172.943 176.300 0.011 0.000 1.103 5 R CA -1.254 54.851 56.100 0.009 0.000 0.942 5 R CB 0.536 30.841 30.300 0.008 0.000 1.251 5 R HN 0.449 nan 8.270 nan 0.000 0.450 6 P HA 0.223 nan 4.420 nan 0.000 0.272 6 P C -0.974 176.340 177.300 0.024 0.000 1.223 6 P CA -0.510 62.602 63.100 0.021 0.000 0.784 6 P CB 0.501 32.218 31.700 0.028 0.000 0.923 7 R N 1.078 121.591 120.500 0.022 0.000 2.784 7 R HA 0.216 4.556 4.340 0.000 0.000 0.266 7 R C -0.177 176.154 176.300 0.050 0.000 1.044 7 R CA -0.158 55.954 56.100 0.019 0.000 1.151 7 R CB -0.161 30.138 30.300 -0.001 0.000 1.037 7 R HN 0.140 nan 8.270 nan 0.000 0.478 8 K N 2.114 122.545 120.400 0.052 0.000 2.278 8 K HA 0.282 4.602 4.320 0.000 0.000 0.289 8 K C 0.423 177.159 176.600 0.228 0.000 1.080 8 K CA 0.891 57.247 56.287 0.115 0.000 0.934 8 K CB 0.062 32.626 32.500 0.106 0.000 1.093 8 K HN 0.924 nan 8.250 nan 0.000 0.459 9 G N 1.451 110.393 108.800 0.236 0.000 2.758 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 9 G C -0.453 174.636 174.900 0.315 0.000 1.389 9 G CA -0.389 44.908 45.100 0.329 0.000 0.845 9 G HN 0.537 nan 8.290 nan 0.000 0.572 10 S N -1.038 114.855 115.700 0.321 0.000 2.616 10 S HA 0.608 5.078 4.470 0.000 0.000 0.277 10 S C 0.953 175.790 174.600 0.394 0.000 1.234 10 S CA -0.519 57.874 58.200 0.323 0.000 1.028 10 S CB 1.199 64.646 63.200 0.413 0.000 0.988 10 S HN 1.070 nan 8.310 nan 0.000 0.522 11 L N 4.205 125.578 121.223 0.249 0.000 2.640 11 L HA 0.409 4.749 4.340 0.000 0.000 0.230 11 L C 2.023 178.958 176.870 0.108 0.000 1.123 11 L CA 0.697 55.653 54.840 0.194 0.000 0.900 11 L CB -0.377 41.735 42.059 0.088 0.000 1.146 11 L HN 0.923 nan 8.230 nan 0.000 0.484 12 G N -1.709 107.118 108.800 0.045 0.000 2.712 12 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 12 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 12 G C 0.758 175.424 174.900 -0.390 0.000 1.142 12 G CA 0.093 45.057 45.100 -0.227 0.000 0.789 12 G HN 0.303 nan 8.290 nan 0.000 0.535 13 F N 1.469 121.420 119.950 0.002 0.000 2.837 13 F HA 0.437 4.964 4.527 0.000 0.000 0.298 13 F C 1.336 177.094 175.800 -0.070 0.000 1.161 13 F CA -1.047 56.923 58.000 -0.050 0.000 1.353 13 F CB 0.659 39.609 39.000 -0.084 0.000 0.951 13 F HN 0.057 nan 8.300 nan 0.000 0.508 14 G N 1.070 109.929 108.800 0.098 0.000 2.437 14 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 14 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 14 G C -2.228 172.693 174.900 0.035 0.000 1.158 14 G CA -1.137 44.013 45.100 0.083 0.000 0.899 14 G HN -0.030 nan 8.290 nan 0.000 0.502 15 P HA 0.370 nan 4.420 nan 0.000 0.279 15 P C -0.526 176.770 177.300 -0.006 0.000 1.239 15 P CA -0.715 62.418 63.100 0.054 0.000 0.789 15 P CB 1.602 33.336 31.700 0.055 0.000 0.933 16 R N 1.864 122.357 120.500 -0.011 0.000 3.688 16 R HA 0.100 4.440 4.340 0.000 0.000 0.194 16 R C 0.796 177.078 176.300 -0.031 0.000 1.677 16 R CA 0.115 56.092 56.100 -0.205 0.000 1.351 16 R CB -0.546 29.634 30.300 -0.201 0.000 1.338 16 R HN 0.490 nan 8.270 nan 0.000 0.731 17 K N -0.502 119.910 120.400 0.020 0.000 2.316 17 K HA 0.493 4.813 4.320 0.000 0.000 0.234 17 K C -0.526 176.234 176.600 0.266 0.000 1.054 17 K CA -1.059 55.313 56.287 0.141 0.000 0.879 17 K CB 1.307 33.863 32.500 0.093 0.000 1.252 17 K HN -0.017 nan 8.250 nan 0.000 0.471 18 R N 0.664 121.292 120.500 0.214 0.000 2.543 18 R HA 0.094 4.434 4.340 0.000 0.000 0.277 18 R C -0.076 176.371 176.300 0.245 0.000 1.074 18 R CA -0.207 56.056 56.100 0.272 0.000 1.076 18 R CB 1.129 31.541 30.300 0.186 0.000 0.993 18 R HN 0.569 nan 8.270 nan 0.000 0.459 19 S N 0.703 116.564 115.700 0.268 0.000 2.564 19 S HA 0.002 4.472 4.470 0.000 0.000 0.278 19 S C 1.073 175.749 174.600 0.127 0.000 1.333 19 S CA -0.454 57.801 58.200 0.092 0.000 1.048 19 S CB 0.987 64.099 63.200 -0.147 0.000 0.900 19 S HN 0.602 nan 8.310 nan 0.000 0.505 20 T N 3.436 118.030 114.554 0.067 0.000 2.737 20 T HA 0.023 4.373 4.350 0.000 0.000 0.265 20 T C 0.496 175.232 174.700 0.059 0.000 1.038 20 T CA 0.922 63.062 62.100 0.066 0.000 1.144 20 T CB -0.018 68.876 68.868 0.042 0.000 0.866 20 T HN 0.503 nan 8.240 nan 0.000 0.434 21 S N 0.264 115.972 115.700 0.013 0.000 2.482 21 S HA 0.310 4.780 4.470 0.000 0.000 0.303 21 S C 0.751 175.311 174.600 -0.067 0.000 1.091 21 S CA -0.733 57.466 58.200 -0.002 0.000 1.057 21 S CB 2.568 65.759 63.200 -0.015 0.000 1.031 21 S HN 0.383 nan 8.310 nan 0.000 0.485 22 E N 1.917 122.094 120.200 -0.039 0.000 2.274 22 E HA -0.041 4.309 4.350 0.000 0.000 0.194 22 E C -0.156 176.361 176.600 -0.137 0.000 0.996 22 E CA 0.649 56.977 56.400 -0.120 0.000 0.840 22 E CB 0.253 29.969 29.700 0.028 0.000 0.772 22 E HN 0.522 nan 8.360 nan 0.000 0.491 23 T N 3.632 118.134 114.554 -0.087 0.000 2.761 23 T HA 0.201 4.551 4.350 0.000 0.000 0.296 23 T C -2.482 172.128 174.700 -0.150 0.000 0.934 23 T CA -1.365 60.673 62.100 -0.103 0.000 1.091 23 T CB 1.304 70.146 68.868 -0.044 0.000 0.896 23 T HN 0.057 nan 8.240 nan 0.000 0.515 24 P HA 0.208 nan 4.420 nan 0.000 0.269 24 P C -0.407 176.703 177.300 -0.316 0.000 1.209 24 P CA -0.422 62.491 63.100 -0.313 0.000 0.776 24 P CB 0.543 31.977 31.700 -0.443 0.000 0.876 25 R N 2.973 123.294 120.500 -0.298 0.000 2.388 25 R HA 0.380 4.720 4.340 0.000 0.000 0.314 25 R C -0.448 175.693 176.300 -0.265 0.000 0.959 25 R CA -0.640 55.343 56.100 -0.195 0.000 0.851 25 R CB 0.224 30.486 30.300 -0.062 0.000 1.168 25 R HN 0.451 nan 8.270 nan 0.000 0.472 26 F N 1.922 121.759 119.950 -0.188 0.000 2.529 26 F HA 0.007 4.534 4.527 0.000 0.000 0.365 26 F C 1.891 177.463 175.800 -0.380 0.000 1.102 26 F CA 0.248 58.004 58.000 -0.408 0.000 1.271 26 F CB 0.755 39.216 39.000 -0.899 0.000 1.120 26 F HN 0.575 nan 8.300 nan 0.000 0.579 27 N N -0.254 118.378 118.700 -0.114 0.000 2.205 27 N HA 0.105 4.845 4.740 0.000 0.000 0.201 27 N C -0.232 175.175 175.510 -0.171 0.000 1.128 27 N CA -0.169 52.816 53.050 -0.107 0.000 0.867 27 N CB 0.671 39.123 38.487 -0.059 0.000 0.996 27 N HN 0.349 nan 8.380 nan 0.000 0.503 28 S N -0.811 114.683 115.700 -0.343 0.000 2.564 28 S HA 0.569 5.039 4.470 0.000 0.000 0.274 28 S C -2.147 172.084 174.600 -0.615 0.000 1.124 28 S CA -0.813 57.200 58.200 -0.312 0.000 0.869 28 S CB 0.749 63.857 63.200 -0.153 0.000 1.105 28 S HN 0.347 nan 8.310 nan 0.000 0.472 29 W N 1.884 123.150 121.300 -0.057 0.000 2.962 29 W HA 0.546 5.206 4.660 0.000 0.000 0.341 29 W C -2.486 173.985 176.519 -0.080 0.000 1.155 29 W CA -1.808 55.478 57.345 -0.097 0.000 1.165 29 W CB 0.853 30.264 29.460 -0.082 0.000 1.435 29 W HN 0.493 nan 8.180 nan 0.000 0.546 30 P HA 0.129 nan 4.420 nan 0.000 0.272 30 P C -0.123 177.220 177.300 0.071 0.000 1.240 30 P CA -0.314 62.839 63.100 0.089 0.000 0.791 30 P CB 0.592 32.333 31.700 0.070 0.000 0.978 31 S N -0.289 115.432 115.700 0.035 0.000 2.608 31 S HA 0.163 4.633 4.470 0.000 0.000 0.261 31 S C -0.191 174.409 174.600 -0.000 0.000 1.314 31 S CA -0.543 57.667 58.200 0.017 0.000 0.992 31 S CB 0.146 63.351 63.200 0.008 0.000 0.935 31 S HN 0.296 nan 8.310 nan 0.000 0.564 32 D N 1.229 121.623 120.400 -0.011 0.000 2.479 32 D HA 0.351 4.991 4.640 0.000 0.000 0.218 32 D C -0.434 175.851 176.300 -0.024 0.000 1.131 32 D CA -0.128 53.857 54.000 -0.026 0.000 0.916 32 D CB 1.106 41.888 40.800 -0.030 0.000 1.022 32 D HN 0.523 nan 8.370 nan 0.000 0.515 33 D N 0.483 120.866 120.400 -0.027 0.000 3.012 33 D HA 0.113 4.753 4.640 0.000 0.000 0.284 33 D C 1.585 177.864 176.300 -0.035 0.000 1.259 33 D CA 0.267 54.252 54.000 -0.025 0.000 1.036 33 D CB 0.068 40.857 40.800 -0.018 0.000 1.167 33 D HN 0.348 nan 8.370 nan 0.000 0.429 34 G N 0.014 108.787 108.800 -0.044 0.000 2.580 34 G HA2 0.184 4.144 3.960 0.000 0.000 0.225 34 G HA3 0.184 4.144 3.960 0.000 0.000 0.225 34 G C -0.123 174.732 174.900 -0.075 0.000 1.521 34 G CA -0.302 44.764 45.100 -0.056 0.000 1.068 34 G HN 0.086 nan 8.290 nan 0.000 0.564 35 Q N 0.282 120.025 119.800 -0.096 0.000 2.368 35 Q HA 0.233 4.573 4.340 0.000 0.000 0.237 35 Q C -2.229 173.663 176.000 -0.181 0.000 0.987 35 Q CA -1.287 54.436 55.803 -0.133 0.000 0.896 35 Q CB 0.630 29.283 28.738 -0.142 0.000 1.241 35 Q HN 0.174 nan 8.270 nan 0.000 0.485 36 P HA 0.072 nan 4.420 nan 0.000 0.264 36 P C -0.753 176.301 177.300 -0.409 0.000 1.193 36 P CA 0.374 63.295 63.100 -0.297 0.000 0.763 36 P CB 0.543 32.044 31.700 -0.333 0.000 0.810 37 G N 0.973 109.690 108.800 -0.139 0.000 2.579 37 G HA2 0.382 4.342 3.960 0.000 0.000 0.292 37 G HA3 0.382 4.342 3.960 0.000 0.000 0.292 37 G C -1.334 173.559 174.900 -0.011 0.000 1.484 37 G CA -0.614 44.477 45.100 -0.015 0.000 0.813 37 G HN 0.299 nan 8.290 nan 0.000 0.515 38 V N 0.724 120.636 119.914 -0.004 0.000 2.572 38 V HA 0.151 4.271 4.120 0.000 0.000 0.291 38 V C 0.858 176.918 176.094 -0.058 0.000 1.039 38 V CA 0.275 62.545 62.300 -0.050 0.000 1.055 38 V CB 1.277 33.087 31.823 -0.020 0.000 0.969 38 V HN 0.755 nan 8.190 nan 0.000 0.482 39 Q N 3.143 122.899 119.800 -0.074 0.000 2.297 39 Q HA 0.464 4.804 4.340 0.000 0.000 0.265 39 Q C 0.602 176.732 176.000 0.216 0.000 0.904 39 Q CA 0.095 55.902 55.803 0.008 0.000 0.969 39 Q CB 0.774 29.514 28.738 0.004 0.000 1.115 39 Q HN 1.009 nan 8.270 nan 0.000 0.433 40 G N 0.077 109.034 108.800 0.260 0.000 2.340 40 G HA2 0.355 4.315 3.960 0.000 0.000 0.298 40 G HA3 0.355 4.315 3.960 0.000 0.000 0.298 40 G C -2.191 173.108 174.900 0.665 0.000 1.498 40 G CA -0.683 44.734 45.100 0.528 0.000 0.847 40 G HN 0.086 nan 8.290 nan 0.000 0.594 41 F N -0.017 120.293 119.950 0.601 0.000 2.726 41 F HA 0.903 5.430 4.527 0.000 0.000 0.324 41 F C -0.313 175.781 175.800 0.491 0.000 1.140 41 F CA 0.001 58.284 58.000 0.472 0.000 0.964 41 F CB 2.183 41.441 39.000 0.430 0.000 1.399 41 F HN 1.219 nan 8.300 nan 0.000 0.491 42 A N 0.660 123.390 122.820 -0.149 0.000 2.572 42 A HA 0.890 5.210 4.320 0.000 0.000 0.295 42 A C -1.083 176.470 177.584 -0.053 0.000 1.072 42 A CA -0.059 51.954 52.037 -0.039 0.000 0.691 42 A CB 1.537 20.408 19.000 -0.214 0.000 1.291 42 A HN 1.451 nan 8.150 nan 0.000 0.404 43 G N -0.921 107.864 108.800 -0.024 0.000 2.663 43 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 43 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 43 G C -2.132 172.573 174.900 -0.325 0.000 1.372 43 G CA -0.449 44.644 45.100 -0.012 0.000 0.781 43 G HN 0.595 nan 8.290 nan 0.000 0.491 44 Y N 0.493 120.848 120.300 0.091 0.000 2.331 44 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 44 Y C 0.661 176.540 175.900 -0.035 0.000 0.960 44 Y CA -0.729 57.400 58.100 0.049 0.000 1.130 44 Y CB 2.186 40.715 38.460 0.115 0.000 1.164 44 Y HN 0.453 nan 8.280 nan 0.000 0.458 45 K N 1.983 122.384 120.400 0.001 0.000 2.484 45 K HA 0.271 4.591 4.320 0.000 0.000 0.280 45 K C 0.360 176.654 176.600 -0.510 0.000 1.013 45 K CA 0.597 56.774 56.287 -0.183 0.000 1.029 45 K CB 0.661 33.068 32.500 -0.155 0.000 0.902 45 K HN 0.925 nan 8.250 nan 0.000 0.481 46 A N 3.685 126.042 122.820 -0.770 0.000 1.938 46 A HA 0.425 4.745 4.320 0.000 0.000 0.207 46 A C 0.784 177.647 177.584 -1.202 0.000 1.292 46 A CA 1.088 52.204 52.037 -1.535 0.000 0.700 46 A CB 0.027 18.225 19.000 -1.336 0.000 0.947 46 A HN 0.895 nan 8.150 nan 0.000 0.476 47 G N -1.928 106.344 108.800 -0.879 0.000 2.344 47 G HA2 0.426 4.386 3.960 0.000 0.000 0.282 47 G HA3 0.426 4.386 3.960 0.000 0.000 0.282 47 G C -1.205 173.565 174.900 -0.216 0.000 1.281 47 G CA -0.476 44.354 45.100 -0.449 0.000 0.877 47 G HN 0.226 nan 8.290 nan 0.000 0.494 48 M N 0.443 120.103 119.600 0.099 0.000 2.602 48 M HA 0.731 5.211 4.480 0.000 0.000 0.312 48 M C -0.388 176.059 176.300 0.245 0.000 1.181 48 M CA -0.641 54.740 55.300 0.136 0.000 0.910 48 M CB 2.735 35.381 32.600 0.077 0.000 1.723 48 M HN 0.857 nan 8.290 nan 0.000 0.459 49 T N -2.003 112.649 114.554 0.162 0.000 2.769 49 T HA 0.506 4.856 4.350 0.000 0.000 0.306 49 T C -1.123 173.643 174.700 0.111 0.000 1.400 49 T CA -1.103 61.059 62.100 0.103 0.000 1.007 49 T CB 1.416 70.293 68.868 0.015 0.000 1.392 49 T HN 0.776 nan 8.240 nan 0.000 0.500 50 H N -1.027 118.049 119.070 0.011 0.000 2.615 50 H HA 0.913 5.469 4.556 0.000 0.000 0.346 50 H C -1.392 173.928 175.328 -0.013 0.000 1.200 50 H CA -1.212 54.844 56.048 0.014 0.000 1.264 50 H CB 1.445 31.228 29.762 0.035 0.000 1.699 50 H HN 0.494 nan 8.280 nan 0.000 0.567 51 V N 1.238 121.224 119.914 0.119 0.000 2.971 51 V HA 0.255 4.375 4.120 0.000 0.000 0.309 51 V C -0.726 175.444 176.094 0.128 0.000 1.130 51 V CA -0.863 61.459 62.300 0.037 0.000 0.964 51 V CB 2.608 34.439 31.823 0.014 0.000 1.029 51 V HN 0.668 nan 8.190 nan 0.000 0.427 52 V N 5.653 125.650 119.914 0.137 0.000 2.427 52 V HA 0.600 4.720 4.120 0.000 0.000 0.286 52 V C -0.453 175.701 176.094 0.099 0.000 1.034 52 V CA -0.455 61.937 62.300 0.152 0.000 0.893 52 V CB 1.394 33.340 31.823 0.205 0.000 0.982 52 V HN 0.589 nan 8.190 nan 0.000 0.452 53 L N 4.521 125.790 121.223 0.077 0.000 2.350 53 L HA 0.680 5.020 4.340 0.000 0.000 0.260 53 L C -0.491 176.407 176.870 0.046 0.000 1.015 53 L CA -0.369 54.504 54.840 0.054 0.000 0.821 53 L CB 2.515 44.600 42.059 0.043 0.000 1.370 53 L HN 0.406 nan 8.230 nan 0.000 0.416 54 V N 2.839 122.774 119.914 0.036 0.000 2.407 54 V HA 0.341 4.461 4.120 0.000 0.000 0.278 54 V C 0.182 176.292 176.094 0.027 0.000 1.037 54 V CA -0.881 61.437 62.300 0.030 0.000 0.900 54 V CB 1.293 33.131 31.823 0.026 0.000 0.983 54 V HN 0.728 nan 8.190 nan 0.000 0.459 55 N N 3.456 122.172 118.700 0.028 0.000 2.411 55 N HA -0.013 4.727 4.740 0.000 0.000 0.265 55 N C 0.353 175.879 175.510 0.026 0.000 1.266 55 N CA 0.413 53.480 53.050 0.028 0.000 0.889 55 N CB 1.170 39.674 38.487 0.028 0.000 1.069 55 N HN 0.661 nan 8.380 nan 0.000 0.476 56 D N 1.375 121.791 120.400 0.027 0.000 2.355 56 D HA -0.005 4.635 4.640 0.000 0.000 0.206 56 D C 0.015 176.335 176.300 0.033 0.000 1.010 56 D CA 0.356 54.372 54.000 0.026 0.000 0.875 56 D CB 0.283 41.096 40.800 0.021 0.000 0.966 56 D HN 0.622 nan 8.370 nan 0.000 0.512 57 E N 1.719 121.943 120.200 0.040 0.000 2.299 57 E HA 0.018 4.368 4.350 0.000 0.000 0.272 57 E C -1.476 175.143 176.600 0.032 0.000 1.043 57 E CA -1.444 54.982 56.400 0.043 0.000 0.895 57 E CB 1.193 30.923 29.700 0.050 0.000 1.011 57 E HN 0.014 nan 8.360 nan 0.000 0.432 58 P HA -0.105 nan 4.420 nan 0.000 0.223 58 P C 0.178 177.490 177.300 0.020 0.000 1.151 58 P CA 0.847 63.961 63.100 0.022 0.000 0.787 58 P CB 0.416 32.129 31.700 0.021 0.000 0.788 59 N N -0.508 118.205 118.700 0.022 0.000 2.412 59 N HA -0.005 4.735 4.740 0.000 0.000 0.184 59 N C 0.722 176.244 175.510 0.019 0.000 1.101 59 N CA 0.356 53.417 53.050 0.019 0.000 0.881 59 N CB -0.046 38.452 38.487 0.018 0.000 0.969 59 N HN 0.084 nan 8.380 nan 0.000 0.459 60 S N 1.333 117.046 115.700 0.022 0.000 2.545 60 S HA 0.260 4.730 4.470 0.000 0.000 0.275 60 S C -1.561 173.050 174.600 0.018 0.000 1.299 60 S CA -1.352 56.861 58.200 0.022 0.000 1.048 60 S CB 1.376 64.592 63.200 0.026 0.000 0.938 60 S HN -0.069 nan 8.310 nan 0.000 0.496 61 P HA 0.079 nan 4.420 nan 0.000 0.223 61 P C 0.483 177.791 177.300 0.015 0.000 1.151 61 P CA 0.761 63.869 63.100 0.014 0.000 0.787 61 P CB 0.154 31.861 31.700 0.013 0.000 0.788 62 R N 0.061 120.571 120.500 0.017 0.000 2.555 62 R HA 0.104 4.444 4.340 0.000 0.000 0.272 62 R C 0.371 176.683 176.300 0.019 0.000 1.089 62 R CA -0.149 55.962 56.100 0.018 0.000 1.126 62 R CB -0.264 30.047 30.300 0.019 0.000 1.250 62 R HN 0.324 nan 8.270 nan 0.000 0.551 63 E N 0.195 120.407 120.200 0.019 0.000 2.415 63 E HA 0.005 4.355 4.350 0.000 0.000 0.260 63 E C 0.660 177.271 176.600 0.017 0.000 1.016 63 E CA 0.794 57.206 56.400 0.019 0.000 0.924 63 E CB 0.380 30.091 29.700 0.018 0.000 0.961 63 E HN 0.485 nan 8.360 nan 0.000 0.459 64 G N 3.900 112.711 108.800 0.019 0.000 2.232 64 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 64 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 64 G C 0.331 175.243 174.900 0.019 0.000 0.996 64 G CA 0.131 45.241 45.100 0.018 0.000 0.626 64 G HN 0.518 nan 8.290 nan 0.000 0.509 65 M N 1.084 120.696 119.600 0.020 0.000 2.247 65 M HA 0.380 4.860 4.480 0.000 0.000 0.326 65 M C 0.385 176.701 176.300 0.026 0.000 1.134 65 M CA -0.062 55.251 55.300 0.021 0.000 1.136 65 M CB 0.621 33.233 32.600 0.019 0.000 1.454 65 M HN 0.139 nan 8.290 nan 0.000 0.467 66 E N 1.787 122.004 120.200 0.028 0.000 2.257 66 E HA 0.109 4.459 4.350 0.000 0.000 0.278 66 E C -0.905 175.719 176.600 0.040 0.000 1.049 66 E CA 0.135 56.557 56.400 0.037 0.000 0.876 66 E CB 0.700 30.422 29.700 0.038 0.000 1.035 66 E HN 0.423 nan 8.360 nan 0.000 0.419 67 E N 1.907 122.136 120.200 0.047 0.000 2.210 67 E HA 0.210 4.560 4.350 0.000 0.000 0.266 67 E C -1.250 175.388 176.600 0.064 0.000 0.883 67 E CA -0.582 55.846 56.400 0.047 0.000 0.761 67 E CB 1.549 31.274 29.700 0.041 0.000 1.156 67 E HN 0.245 nan 8.360 nan 0.000 0.412 68 T N 2.639 117.231 114.554 0.063 0.000 2.728 68 T HA 0.309 4.659 4.350 0.000 0.000 0.296 68 T C -0.554 174.188 174.700 0.069 0.000 0.940 68 T CA -0.403 61.748 62.100 0.086 0.000 1.013 68 T CB 0.685 69.595 68.868 0.070 0.000 0.912 68 T HN 0.111 nan 8.240 nan 0.000 0.484 69 V N 7.218 127.186 119.914 0.089 0.000 2.448 69 V HA 0.382 4.502 4.120 0.000 0.000 0.295 69 V C -2.273 173.876 176.094 0.093 0.000 1.025 69 V CA -2.298 60.046 62.300 0.073 0.000 0.859 69 V CB 1.925 33.783 31.823 0.059 0.000 0.988 69 V HN 0.658 nan 8.190 nan 0.000 0.431 70 P HA 0.355 nan 4.420 nan 0.000 0.275 70 P C -1.044 176.297 177.300 0.068 0.000 1.227 70 P CA -0.064 63.086 63.100 0.083 0.000 0.781 70 P CB 1.095 32.827 31.700 0.053 0.000 0.906 71 V N 2.714 122.671 119.914 0.071 0.000 2.888 71 V HA 0.346 4.466 4.120 0.000 0.000 0.309 71 V C -0.569 175.546 176.094 0.036 0.000 1.114 71 V CA -0.348 61.982 62.300 0.049 0.000 0.940 71 V CB 2.718 34.568 31.823 0.045 0.000 1.021 71 V HN 0.445 nan 8.190 nan 0.000 0.426 72 T N 4.411 118.974 114.554 0.015 0.000 2.749 72 T HA 0.479 4.829 4.350 0.000 0.000 0.287 72 T C -0.319 174.357 174.700 -0.041 0.000 0.970 72 T CA -0.260 61.824 62.100 -0.026 0.000 0.980 72 T CB 1.298 70.144 68.868 -0.037 0.000 0.924 72 T HN 0.390 nan 8.240 nan 0.000 0.456 73 V N 5.612 125.449 119.914 -0.128 0.000 2.461 73 V HA 0.405 4.525 4.120 0.000 0.000 0.275 73 V C 0.092 176.066 176.094 -0.200 0.000 1.047 73 V CA -0.383 61.821 62.300 -0.159 0.000 0.955 73 V CB 0.450 32.095 31.823 -0.297 0.000 0.988 73 V HN 0.767 nan 8.190 nan 0.000 0.471 74 I N 4.064 124.617 120.570 -0.028 0.000 2.447 74 I HA 0.350 4.520 4.170 0.000 0.000 0.287 74 I C 0.138 176.330 176.117 0.125 0.000 1.023 74 I CA -0.452 60.864 61.300 0.027 0.000 1.083 74 I CB 2.013 40.115 38.000 0.170 0.000 1.245 74 I HN 0.562 nan 8.210 nan 0.000 0.434 75 E N 4.966 125.249 120.200 0.139 0.000 2.166 75 E HA 0.159 4.509 4.350 0.000 0.000 0.279 75 E C -0.331 176.430 176.600 0.268 0.000 1.095 75 E CA -0.052 56.487 56.400 0.232 0.000 0.888 75 E CB 0.755 30.620 29.700 0.275 0.000 1.041 75 E HN 0.537 nan 8.360 nan 0.000 0.414 76 T N 1.300 116.000 114.554 0.244 0.000 3.332 76 T HA 0.371 4.722 4.350 0.000 0.000 0.385 76 T C -2.576 172.300 174.700 0.294 0.000 1.695 76 T CA -2.171 60.105 62.100 0.294 0.000 1.397 76 T CB 0.644 69.656 68.868 0.239 0.000 1.100 76 T HN 0.087 nan 8.240 nan 0.000 0.669 77 P HA 0.391 nan 4.420 nan 0.000 0.276 77 P C -2.625 174.817 177.300 0.238 0.000 1.261 77 P CA -1.675 61.542 63.100 0.196 0.000 0.800 77 P CB -0.246 31.548 31.700 0.156 0.000 1.066 78 P HA 0.146 nan 4.420 nan 0.000 0.268 78 P C -0.256 177.053 177.300 0.014 0.000 1.204 78 P CA 0.706 63.894 63.100 0.147 0.000 0.768 78 P CB 0.258 31.996 31.700 0.064 0.000 0.842 79 M N 2.800 122.318 119.600 -0.136 0.000 2.513 79 M HA 0.435 4.915 4.480 0.000 0.000 0.291 79 M C 0.524 176.691 176.300 -0.221 0.000 1.190 79 M CA -0.571 54.535 55.300 -0.324 0.000 0.960 79 M CB 1.015 33.275 32.600 -0.566 0.000 1.517 79 M HN 0.087 nan 8.290 nan 0.000 0.499 80 R N 0.660 120.992 120.500 -0.280 0.000 2.476 80 R HA 0.517 4.857 4.340 0.000 0.000 0.305 80 R C -1.230 175.025 176.300 -0.074 0.000 0.965 80 R CA -0.577 55.421 56.100 -0.170 0.000 0.867 80 R CB 1.453 31.540 30.300 -0.357 0.000 1.176 80 R HN 0.786 nan 8.270 nan 0.000 0.447 81 A N 3.491 126.344 122.820 0.054 0.000 2.798 81 A HA 0.261 4.581 4.320 0.000 0.000 0.316 81 A C 1.363 178.902 177.584 -0.075 0.000 1.506 81 A CA -0.594 51.409 52.037 -0.056 0.000 1.162 81 A CB -0.211 18.646 19.000 -0.238 0.000 1.138 81 A HN 0.570 nan 8.150 nan 0.000 0.532 82 V N -0.773 119.131 119.914 -0.017 0.000 2.759 82 V HA 0.287 4.407 4.120 0.000 0.000 0.256 82 V C 0.993 176.923 176.094 -0.274 0.000 1.080 82 V CA 1.314 63.628 62.300 0.023 0.000 1.101 82 V CB -1.758 30.274 31.823 0.349 0.000 0.698 82 V HN 1.164 nan 8.190 nan 0.000 0.477 83 A N -0.323 122.199 122.820 -0.497 0.000 2.581 83 A HA 0.769 5.089 4.320 0.000 0.000 0.290 83 A C -1.591 175.738 177.584 -0.425 0.000 1.119 83 A CA -0.509 51.107 52.037 -0.702 0.000 0.670 83 A CB 1.961 19.959 19.000 -1.670 0.000 1.280 83 A HN 0.238 nan 8.150 nan 0.000 0.425 84 L N 1.145 122.163 121.223 -0.341 0.000 2.372 84 L HA 0.634 4.974 4.340 0.000 0.000 0.274 84 L C -0.447 176.333 176.870 -0.151 0.000 0.988 84 L CA -0.306 54.416 54.840 -0.197 0.000 0.833 84 L CB 1.318 43.297 42.059 -0.134 0.000 1.236 84 L HN 0.983 nan 8.230 nan 0.000 0.410 85 R N 3.808 124.241 120.500 -0.111 0.000 2.540 85 R HA 0.826 5.166 4.340 0.000 0.000 0.287 85 R C -1.018 175.262 176.300 -0.034 0.000 0.980 85 R CA -0.306 55.746 56.100 -0.080 0.000 0.966 85 R CB 1.783 32.039 30.300 -0.073 0.000 1.106 85 R HN 0.792 nan 8.270 nan 0.000 0.480 86 A N 3.399 126.174 122.820 -0.075 0.000 2.355 86 A HA 0.531 4.851 4.320 0.000 0.000 0.317 86 A C -1.768 175.758 177.584 -0.097 0.000 1.094 86 A CA -0.552 51.477 52.037 -0.014 0.000 0.764 86 A CB 0.900 19.894 19.000 -0.011 0.000 1.230 86 A HN 0.685 nan 8.150 nan 0.000 0.448 87 Y N 0.744 121.036 120.300 -0.014 0.000 2.420 87 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 87 Y C 0.710 176.613 175.900 0.004 0.000 1.094 87 Y CA -0.394 57.708 58.100 0.004 0.000 1.126 87 Y CB 1.734 40.196 38.460 0.004 0.000 1.217 87 Y HN 0.797 nan 8.280 nan 0.000 0.462 88 E N 0.429 120.718 120.200 0.148 0.000 2.221 88 E HA 0.370 4.720 4.350 0.000 0.000 0.268 88 E C -1.470 175.193 176.600 0.104 0.000 0.933 88 E CA -1.049 55.409 56.400 0.097 0.000 0.809 88 E CB 1.574 31.311 29.700 0.061 0.000 1.190 88 E HN 0.364 nan 8.360 nan 0.000 0.406 89 D N 2.812 123.252 120.400 0.067 0.000 2.522 89 D HA 0.106 4.746 4.640 0.000 0.000 0.218 89 D C -0.364 175.950 176.300 0.023 0.000 1.149 89 D CA 0.012 54.040 54.000 0.047 0.000 0.981 89 D CB 0.642 41.459 40.800 0.028 0.000 1.041 89 D HN 0.507 nan 8.370 nan 0.000 0.518 90 T N -1.363 113.210 114.554 0.032 0.000 2.899 90 T HA 0.345 4.695 4.350 0.000 0.000 0.284 90 T C -1.760 172.869 174.700 -0.118 0.000 1.004 90 T CA -1.743 60.350 62.100 -0.010 0.000 1.043 90 T CB 1.792 70.710 68.868 0.084 0.000 1.013 90 T HN -0.141 nan 8.240 nan 0.000 0.518 91 P HA 0.058 nan 4.420 nan 0.000 0.236 91 P C -0.253 176.709 177.300 -0.564 0.000 1.172 91 P CA 0.781 63.596 63.100 -0.475 0.000 0.759 91 P CB -0.267 31.053 31.700 -0.632 0.000 0.843 92 Y N -1.793 118.527 120.300 0.034 0.000 2.681 92 Y HA 0.461 5.011 4.550 0.000 0.000 0.267 92 Y C 1.571 177.497 175.900 0.043 0.000 1.166 92 Y CA -0.183 57.938 58.100 0.035 0.000 1.209 92 Y CB 0.169 38.650 38.460 0.035 0.000 1.161 92 Y HN -0.060 nan 8.280 nan 0.000 0.534 93 G N 0.613 109.469 108.800 0.095 0.000 2.472 93 G HA2 -0.183 3.777 3.960 0.000 0.000 0.205 93 G HA3 -0.183 3.777 3.960 0.000 0.000 0.205 93 G C -0.954 174.012 174.900 0.110 0.000 1.270 93 G CA -1.070 44.085 45.100 0.092 0.000 0.974 93 G HN 0.132 nan 8.290 nan 0.000 0.542 94 Q N 0.605 120.480 119.800 0.126 0.000 2.296 94 Q HA 0.558 4.898 4.340 0.000 0.000 0.257 94 Q C 0.274 176.452 176.000 0.297 0.000 0.942 94 Q CA -0.031 55.887 55.803 0.193 0.000 0.939 94 Q CB 1.184 30.000 28.738 0.130 0.000 1.198 94 Q HN 0.443 nan 8.270 nan 0.000 0.429 95 R N 3.123 123.786 120.500 0.273 0.000 2.670 95 R HA 0.445 4.785 4.340 0.000 0.000 0.289 95 R C -2.602 173.705 176.300 0.012 0.000 0.965 95 R CA -2.219 53.988 56.100 0.179 0.000 0.899 95 R CB 1.549 31.922 30.300 0.122 0.000 1.173 95 R HN 0.360 nan 8.270 nan 0.000 0.456 96 P HA 0.014 nan 4.420 nan 0.000 0.271 96 P C 0.009 177.185 177.300 -0.206 0.000 1.220 96 P CA 0.117 62.920 63.100 -0.496 0.000 0.768 96 P CB 0.812 32.267 31.700 -0.410 0.000 0.848 97 L N 2.215 123.329 121.223 -0.183 0.000 2.194 97 L HA 0.166 4.506 4.340 0.000 0.000 0.197 97 L C 0.468 177.318 176.870 -0.034 0.000 1.106 97 L CA 1.428 56.229 54.840 -0.065 0.000 0.785 97 L CB 0.153 42.194 42.059 -0.030 0.000 0.960 97 L HN 0.430 nan 8.230 nan 0.000 0.465 98 T N -1.955 112.581 114.554 -0.031 0.000 2.762 98 T HA 0.440 4.790 4.350 0.000 0.000 0.301 98 T C -1.340 173.383 174.700 0.038 0.000 1.299 98 T CA -0.776 61.342 62.100 0.031 0.000 1.005 98 T CB 2.451 71.356 68.868 0.062 0.000 1.377 98 T HN -0.004 nan 8.240 nan 0.000 0.504 99 E N 0.138 120.417 120.200 0.131 0.000 2.293 99 E HA 0.618 4.968 4.350 0.000 0.000 0.270 99 E C -1.491 175.268 176.600 0.264 0.000 0.879 99 E CA -0.899 55.580 56.400 0.132 0.000 0.756 99 E CB 2.601 32.439 29.700 0.230 0.000 1.208 99 E HN 0.342 nan 8.360 nan 0.000 0.428 100 V N 3.225 123.211 119.914 0.119 0.000 2.334 100 V HA 0.323 4.443 4.120 0.000 0.000 0.281 100 V C -0.734 175.425 176.094 0.109 0.000 1.016 100 V CA -0.668 61.778 62.300 0.243 0.000 0.832 100 V CB 0.069 31.950 31.823 0.096 0.000 0.999 100 V HN 0.641 nan 8.190 nan 0.000 0.439 101 W N 2.776 124.199 121.300 0.205 0.000 2.342 101 W HA 0.700 5.360 4.660 0.000 0.000 0.530 101 W C 0.982 177.571 176.519 0.117 0.000 1.880 101 W CA -0.055 57.360 57.345 0.116 0.000 2.052 101 W CB 0.441 29.905 29.460 0.008 0.000 2.206 101 W HN 0.565 nan 8.180 nan 0.000 0.741 102 T N -3.255 111.506 114.554 0.345 0.000 2.645 102 T HA 0.368 4.718 4.350 0.000 0.000 0.273 102 T C -0.270 174.275 174.700 -0.258 0.000 0.960 102 T CA -0.580 61.500 62.100 -0.033 0.000 1.051 102 T CB 1.685 70.427 68.868 -0.210 0.000 1.366 102 T HN 0.358 nan 8.240 nan 0.000 0.536 103 D N -0.341 119.819 120.400 -0.401 0.000 2.504 103 D HA 0.090 4.730 4.640 0.000 0.000 0.276 103 D C -0.067 175.941 176.300 -0.488 0.000 1.073 103 D CA 0.120 53.929 54.000 -0.318 0.000 0.905 103 D CB 0.764 41.508 40.800 -0.093 0.000 1.350 103 D HN 0.556 nan 8.370 nan 0.000 0.496 104 E N 1.077 121.012 120.200 -0.442 0.000 1.932 104 E HA 0.229 4.579 4.350 0.000 0.000 0.275 104 E C -0.883 175.542 176.600 -0.291 0.000 1.159 104 E CA -0.003 56.248 56.400 -0.249 0.000 0.905 104 E CB 0.276 29.915 29.700 -0.101 0.000 1.059 104 E HN 0.046 nan 8.360 nan 0.000 0.400 105 F N 1.079 121.116 119.950 0.145 0.000 2.450 105 F HA 0.174 4.701 4.527 0.000 0.000 0.332 105 F C 0.890 176.801 175.800 0.185 0.000 1.093 105 F CA -1.067 57.044 58.000 0.185 0.000 1.003 105 F CB 1.131 40.214 39.000 0.137 0.000 1.151 105 F HN 0.402 nan 8.300 nan 0.000 0.474 106 H N 1.870 121.159 119.070 0.365 0.000 2.886 106 H HA -0.003 4.553 4.556 0.000 0.000 0.329 106 H C 1.175 176.605 175.328 0.170 0.000 1.044 106 H CA 0.522 56.720 56.048 0.250 0.000 1.456 106 H CB 1.488 31.449 29.762 0.333 0.000 1.464 106 H HN 0.885 nan 8.280 nan 0.000 0.573 107 S N 3.626 119.130 115.700 -0.327 0.000 2.400 107 S HA -0.200 4.270 4.470 0.000 0.000 0.234 107 S C 0.936 175.438 174.600 -0.163 0.000 1.049 107 S CA 1.554 59.619 58.200 -0.224 0.000 1.039 107 S CB 0.003 63.059 63.200 -0.239 0.000 0.856 107 S HN 0.779 nan 8.310 nan 0.000 0.465 108 E N 0.357 120.432 120.200 -0.209 0.000 2.419 108 E HA 0.251 4.601 4.350 0.000 0.000 0.190 108 E C 1.128 177.780 176.600 0.087 0.000 1.040 108 E CA -0.193 56.211 56.400 0.007 0.000 0.900 108 E CB 0.195 29.948 29.700 0.088 0.000 1.054 108 E HN 0.435 nan 8.360 nan 0.000 0.462 109 L N 2.155 123.422 121.223 0.073 0.000 2.313 109 L HA -0.081 4.259 4.340 0.000 0.000 0.214 109 L C 1.295 178.123 176.870 -0.071 0.000 1.119 109 L CA 1.435 56.258 54.840 -0.029 0.000 0.809 109 L CB -0.091 41.936 42.059 -0.055 0.000 0.933 109 L HN -0.023 nan 8.230 nan 0.000 0.449 110 D N -1.544 118.818 120.400 -0.062 0.000 2.358 110 D HA -0.141 4.499 4.640 0.000 0.000 0.241 110 D C 1.670 177.939 176.300 -0.053 0.000 1.094 110 D CA 0.433 54.385 54.000 -0.079 0.000 0.907 110 D CB -0.354 40.399 40.800 -0.078 0.000 0.893 110 D HN 0.343 nan 8.370 nan 0.000 0.528 111 R N -0.819 119.661 120.500 -0.033 0.000 2.290 111 R HA 0.158 4.498 4.340 0.000 0.000 0.197 111 R C 0.806 177.097 176.300 -0.016 0.000 0.913 111 R CA 0.718 56.808 56.100 -0.017 0.000 1.040 111 R CB 0.500 30.801 30.300 0.002 0.000 0.992 111 R HN 0.190 nan 8.270 nan 0.000 0.500 112 T N -0.796 113.742 114.554 -0.027 0.000 3.115 112 T HA 0.269 4.619 4.350 0.000 0.000 0.256 112 T C 0.454 175.135 174.700 -0.032 0.000 0.970 112 T CA -0.033 62.057 62.100 -0.017 0.000 1.010 112 T CB 0.537 69.403 68.868 -0.003 0.000 1.151 112 T HN -0.098 nan 8.240 nan 0.000 0.479 113 L N 1.527 122.713 121.223 -0.061 0.000 2.332 113 L HA 0.533 4.873 4.340 0.000 0.000 0.269 113 L C -0.759 176.026 176.870 -0.142 0.000 1.016 113 L CA -0.943 53.840 54.840 -0.094 0.000 0.809 113 L CB 1.246 43.242 42.059 -0.106 0.000 1.280 113 L HN -0.009 nan 8.230 nan 0.000 0.447 114 D N 1.421 121.716 120.400 -0.175 0.000 2.499 114 D HA 0.187 4.827 4.640 0.000 0.000 0.225 114 D C -0.444 175.667 176.300 -0.315 0.000 1.124 114 D CA -0.170 53.712 54.000 -0.197 0.000 0.938 114 D CB 1.048 41.753 40.800 -0.158 0.000 1.014 114 D HN 0.012 nan 8.370 nan 0.000 0.517 115 V N 3.821 123.520 119.914 -0.359 0.000 2.625 115 V HA -0.052 4.068 4.120 0.000 0.000 0.305 115 V C -1.680 174.093 176.094 -0.535 0.000 1.055 115 V CA -0.702 61.255 62.300 -0.571 0.000 1.209 115 V CB -0.297 31.212 31.823 -0.524 0.000 0.877 115 V HN 0.323 nan 8.190 nan 0.000 0.489 116 P HA 0.148 nan 4.420 nan 0.000 0.267 116 P C 0.483 177.704 177.300 -0.131 0.000 1.209 116 P CA 0.140 62.998 63.100 -0.404 0.000 0.763 116 P CB 0.744 32.167 31.700 -0.462 0.000 0.816 117 E N 0.877 121.035 120.200 -0.070 0.000 2.228 117 E HA 0.039 4.389 4.350 0.000 0.000 0.197 117 E C -0.211 176.423 176.600 0.056 0.000 0.909 117 E CA 0.403 56.810 56.400 0.012 0.000 0.911 117 E CB 0.369 30.058 29.700 -0.018 0.000 0.887 117 E HN 0.517 nan 8.360 nan 0.000 0.481 118 D N 0.439 120.862 120.400 0.039 0.000 2.454 118 D HA 0.218 4.858 4.640 0.000 0.000 0.247 118 D C -1.186 175.187 176.300 0.122 0.000 1.129 118 D CA -0.101 53.939 54.000 0.066 0.000 0.877 118 D CB 1.278 42.097 40.800 0.033 0.000 1.082 118 D HN 0.064 nan 8.370 nan 0.000 0.537 119 H N 0.622 119.709 119.070 0.029 0.000 2.821 119 H HA 0.307 4.863 4.556 0.000 0.000 0.373 119 H C -1.592 173.772 175.328 0.059 0.000 1.165 119 H CA -0.679 55.396 56.048 0.044 0.000 1.154 119 H CB 1.918 31.728 29.762 0.079 0.000 1.765 119 H HN 0.045 nan 8.280 nan 0.000 0.549 120 D N 3.911 123.962 120.400 -0.581 0.000 2.462 120 D HA 0.254 4.894 4.640 0.000 0.000 0.249 120 D C -2.056 173.891 176.300 -0.588 0.000 1.117 120 D CA -2.104 51.655 54.000 -0.402 0.000 0.900 120 D CB 1.628 42.312 40.800 -0.193 0.000 1.039 120 D HN 0.392 nan 8.370 nan 0.000 0.516 121 P HA 0.061 nan 4.420 nan 0.000 0.229 121 P C 0.658 177.929 177.300 -0.049 0.000 1.160 121 P CA 0.483 63.509 63.100 -0.122 0.000 0.777 121 P CB 0.685 32.410 31.700 0.040 0.000 0.814 122 D N -0.356 120.006 120.400 -0.063 0.000 2.183 122 D HA 0.009 4.649 4.640 0.000 0.000 0.205 122 D C 1.885 178.170 176.300 -0.025 0.000 0.962 122 D CA 0.956 54.938 54.000 -0.030 0.000 0.849 122 D CB -0.111 40.674 40.800 -0.025 0.000 0.978 122 D HN 0.083 nan 8.370 nan 0.000 0.488 123 A N 1.379 124.173 122.820 -0.043 0.000 1.968 123 A HA 0.096 4.416 4.320 0.000 0.000 0.217 123 A C 2.274 179.854 177.584 -0.006 0.000 1.169 123 A CA 1.503 53.525 52.037 -0.024 0.000 0.638 123 A CB -0.294 18.687 19.000 -0.031 0.000 0.812 123 A HN 0.218 nan 8.150 nan 0.000 0.446 124 A N -0.372 122.443 122.820 -0.008 0.000 1.929 124 A HA -0.086 4.234 4.320 0.000 0.000 0.216 124 A C 1.973 179.580 177.584 0.039 0.000 1.176 124 A CA 1.532 53.592 52.037 0.038 0.000 0.628 124 A CB -0.412 18.644 19.000 0.095 0.000 0.816 124 A HN 0.617 nan 8.150 nan 0.000 0.444 125 E N -0.295 119.921 120.200 0.027 0.000 2.106 125 E HA -0.217 4.133 4.350 0.000 0.000 0.192 125 E C 1.986 178.601 176.600 0.025 0.000 0.984 125 E CA 1.180 57.595 56.400 0.025 0.000 0.806 125 E CB -0.105 29.605 29.700 0.017 0.000 0.750 125 E HN 0.733 nan 8.360 nan 0.000 0.458 126 E N 0.294 120.505 120.200 0.018 0.000 2.106 126 E HA -0.239 4.111 4.350 0.000 0.000 0.192 126 E C 2.107 178.722 176.600 0.026 0.000 0.984 126 E CA 0.854 57.265 56.400 0.019 0.000 0.806 126 E CB 0.036 29.742 29.700 0.010 0.000 0.750 126 E HN 0.288 nan 8.360 nan 0.000 0.458 127 Q N 0.267 120.083 119.800 0.026 0.000 2.124 127 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 127 Q C 2.166 178.188 176.000 0.037 0.000 0.977 127 Q CA 1.318 57.139 55.803 0.030 0.000 0.850 127 Q CB 0.017 28.773 28.738 0.030 0.000 0.901 127 Q HN 0.369 nan 8.270 nan 0.000 0.429 128 I N -0.205 120.388 120.570 0.038 0.000 2.353 128 I HA -0.231 3.939 4.170 0.000 0.000 0.248 128 I C 2.308 178.468 176.117 0.072 0.000 1.119 128 I CA 0.899 62.224 61.300 0.042 0.000 1.417 128 I CB -0.191 37.826 38.000 0.029 0.000 1.078 128 I HN 0.118 nan 8.210 nan 0.000 0.421 129 R N 0.504 121.048 120.500 0.073 0.000 2.148 129 R HA -0.098 4.242 4.340 0.000 0.000 0.223 129 R C 1.566 177.913 176.300 0.080 0.000 1.088 129 R CA 0.962 57.120 56.100 0.097 0.000 0.985 129 R CB -0.161 30.176 30.300 0.062 0.000 0.880 129 R HN 0.343 nan 8.270 nan 0.000 0.451 130 D N 0.523 120.956 120.400 0.055 0.000 2.194 130 D HA -0.038 4.602 4.640 0.000 0.000 0.204 130 D C 1.613 177.945 176.300 0.053 0.000 0.964 130 D CA 0.971 54.994 54.000 0.039 0.000 0.846 130 D CB 0.108 40.925 40.800 0.028 0.000 0.962 130 D HN 0.189 nan 8.370 nan 0.000 0.490 131 A N 0.066 122.929 122.820 0.071 0.000 2.067 131 A HA -0.164 4.156 4.320 0.000 0.000 0.217 131 A C 1.934 179.593 177.584 0.125 0.000 1.156 131 A CA 1.056 53.139 52.037 0.076 0.000 0.683 131 A CB -0.450 18.585 19.000 0.060 0.000 0.808 131 A HN 0.179 nan 8.150 nan 0.000 0.455 132 H N 0.140 119.216 119.070 0.011 0.000 2.403 132 H HA 0.095 4.651 4.556 0.000 0.000 0.298 132 H C 1.754 177.086 175.328 0.006 0.000 1.059 132 H CA 1.626 57.680 56.048 0.009 0.000 1.363 132 H CB -0.085 29.681 29.762 0.007 0.000 1.410 132 H HN 0.584 nan 8.280 nan 0.000 0.528 133 E N -0.248 119.968 120.200 0.026 0.000 2.150 133 E HA -0.058 4.292 4.350 0.000 0.000 0.193 133 E C 2.035 178.633 176.600 -0.003 0.000 0.985 133 E CA 0.735 57.106 56.400 -0.048 0.000 0.814 133 E CB 0.021 29.700 29.700 -0.036 0.000 0.752 133 E HN 0.505 nan 8.360 nan 0.000 0.466 134 A N 0.235 123.074 122.820 0.031 0.000 2.167 134 A HA 0.133 4.453 4.320 0.000 0.000 0.214 134 A C 1.747 179.355 177.584 0.040 0.000 1.151 134 A CA 0.947 53.002 52.037 0.030 0.000 0.735 134 A CB -0.345 18.674 19.000 0.033 0.000 0.802 134 A HN 0.336 nan 8.150 nan 0.000 0.467 135 G N -0.700 108.142 108.800 0.070 0.000 2.176 135 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 135 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 135 G C 0.038 174.976 174.900 0.063 0.000 1.024 135 G CA 0.462 45.610 45.100 0.080 0.000 0.755 135 G HN 0.452 nan 8.290 nan 0.000 0.507 136 D N -0.681 119.757 120.400 0.063 0.000 2.440 136 D HA 0.179 4.819 4.640 0.000 0.000 0.216 136 D C 0.763 177.091 176.300 0.047 0.000 1.150 136 D CA -0.301 53.727 54.000 0.046 0.000 0.832 136 D CB 0.622 41.445 40.800 0.038 0.000 0.992 136 D HN 0.384 nan 8.370 nan 0.000 0.502 137 L N 1.097 122.347 121.223 0.046 0.000 2.313 137 L HA 0.416 4.756 4.340 0.000 0.000 0.282 137 L C 1.309 178.183 176.870 0.007 0.000 1.092 137 L CA 0.073 54.923 54.840 0.017 0.000 0.831 137 L CB 1.213 43.245 42.059 -0.046 0.000 1.159 137 L HN -0.018 nan 8.230 nan 0.000 0.442 138 G N 3.757 112.583 108.800 0.044 0.000 2.688 138 G HA2 0.031 3.991 3.960 0.000 0.000 0.211 138 G HA3 0.031 3.991 3.960 0.000 0.000 0.211 138 G C -0.277 174.624 174.900 0.001 0.000 1.399 138 G CA 0.743 45.868 45.100 0.042 0.000 0.901 138 G HN 0.719 nan 8.290 nan 0.000 0.555 139 D N -1.143 119.269 120.400 0.021 0.000 2.552 139 D HA 0.513 5.153 4.640 0.000 0.000 0.239 139 D C -1.142 175.172 176.300 0.024 0.000 1.139 139 D CA -0.795 53.180 54.000 -0.041 0.000 0.914 139 D CB 1.367 42.090 40.800 -0.129 0.000 1.461 139 D HN 0.170 nan 8.370 nan 0.000 0.462 140 L N 0.332 121.528 121.223 -0.046 0.000 2.305 140 L HA 0.571 4.911 4.340 0.000 0.000 0.284 140 L C 0.273 177.088 176.870 -0.091 0.000 1.013 140 L CA -0.558 54.263 54.840 -0.032 0.000 0.819 140 L CB 1.358 43.379 42.059 -0.064 0.000 1.227 140 L HN 0.175 nan 8.230 nan 0.000 0.417 141 R N 3.945 124.420 120.500 -0.041 0.000 2.750 141 R HA 0.723 5.064 4.340 0.000 0.000 0.281 141 R C -1.364 174.877 176.300 -0.098 0.000 0.972 141 R CA -0.978 55.054 56.100 -0.113 0.000 0.912 141 R CB 2.406 32.666 30.300 -0.067 0.000 1.187 141 R HN 0.443 nan 8.270 nan 0.000 0.464 142 L N 3.063 124.202 121.223 -0.139 0.000 2.307 142 L HA 0.445 4.785 4.340 0.000 0.000 0.284 142 L C -0.065 176.741 176.870 -0.108 0.000 1.023 142 L CA -1.039 53.713 54.840 -0.146 0.000 0.810 142 L CB 1.310 43.265 42.059 -0.173 0.000 1.231 142 L HN 0.350 nan 8.230 nan 0.000 0.423 143 I N 2.595 123.072 120.570 -0.155 0.000 2.471 143 I HA 0.218 4.388 4.170 0.000 0.000 0.286 143 I C 0.291 176.370 176.117 -0.064 0.000 1.079 143 I CA 0.407 61.641 61.300 -0.110 0.000 1.398 143 I CB 0.721 38.572 38.000 -0.248 0.000 1.403 143 I HN 0.622 nan 8.210 nan 0.000 0.530 144 T N 5.917 120.491 114.554 0.034 0.000 2.906 144 T HA 0.570 4.920 4.350 0.000 0.000 0.295 144 T C -0.401 174.378 174.700 0.133 0.000 1.061 144 T CA -0.660 61.478 62.100 0.064 0.000 1.000 144 T CB 2.450 71.363 68.868 0.075 0.000 1.103 144 T HN 0.690 nan 8.240 nan 0.000 0.486 145 H N -0.757 118.344 119.070 0.052 0.000 2.946 145 H HA 0.717 5.273 4.556 0.000 0.000 0.365 145 H C -0.846 174.472 175.328 -0.016 0.000 1.197 145 H CA -0.911 55.157 56.048 0.035 0.000 1.131 145 H CB 1.415 31.222 29.762 0.076 0.000 1.849 145 H HN 0.724 nan 8.280 nan 0.000 0.555 146 T N -1.061 113.579 114.554 0.144 0.000 2.912 146 T HA 0.481 4.831 4.350 0.000 0.000 0.280 146 T C -0.012 174.773 174.700 0.142 0.000 0.989 146 T CA -0.815 61.325 62.100 0.067 0.000 0.995 146 T CB 1.314 70.268 68.868 0.144 0.000 1.077 146 T HN 0.366 nan 8.240 nan 0.000 0.531 147 V N 2.779 122.731 119.914 0.062 0.000 2.266 147 V HA 0.296 4.416 4.120 0.000 0.000 0.266 147 V C -1.956 174.167 176.094 0.049 0.000 1.036 147 V CA -1.522 60.762 62.300 -0.027 0.000 0.828 147 V CB 0.577 32.322 31.823 -0.130 0.000 1.081 147 V HN 0.755 nan 8.190 nan 0.000 0.449 148 P HA -0.053 nan 4.420 nan 0.000 0.230 148 P C 1.155 178.400 177.300 -0.091 0.000 1.158 148 P CA 0.742 63.761 63.100 -0.137 0.000 0.769 148 P CB 0.398 31.990 31.700 -0.179 0.000 0.807 149 D N -0.245 120.162 120.400 0.012 0.000 2.224 149 D HA -0.040 4.600 4.640 0.000 0.000 0.205 149 D C 1.825 178.147 176.300 0.037 0.000 0.965 149 D CA 0.856 54.883 54.000 0.045 0.000 0.852 149 D CB -0.214 40.672 40.800 0.144 0.000 0.947 149 D HN 0.012 nan 8.370 nan 0.000 0.494 150 A N -0.123 122.724 122.820 0.044 0.000 2.168 150 A HA 0.054 4.374 4.320 0.000 0.000 0.215 150 A C 0.859 178.466 177.584 0.038 0.000 1.152 150 A CA 0.280 52.349 52.037 0.054 0.000 0.716 150 A CB 0.186 19.228 19.000 0.070 0.000 0.794 150 A HN 0.069 nan 8.150 nan 0.000 0.465 151 V N 0.386 120.296 119.914 -0.007 0.000 2.311 151 V HA 0.217 4.338 4.120 0.000 0.000 0.275 151 V C -1.942 174.100 176.094 -0.085 0.000 1.022 151 V CA -1.091 61.191 62.300 -0.030 0.000 0.830 151 V CB 1.223 32.996 31.823 -0.084 0.000 1.012 151 V HN 0.167 nan 8.190 nan 0.000 0.452 152 P HA -0.026 nan 4.420 nan 0.000 0.221 152 P C 1.528 178.727 177.300 -0.169 0.000 1.150 152 P CA 0.904 63.949 63.100 -0.092 0.000 0.800 152 P CB 0.349 32.015 31.700 -0.056 0.000 0.787 153 S N -1.179 114.350 115.700 -0.286 0.000 2.461 153 S HA 0.026 4.496 4.470 0.000 0.000 0.228 153 S C 0.883 175.228 174.600 -0.426 0.000 1.005 153 S CA 0.364 58.261 58.200 -0.505 0.000 0.942 153 S CB -0.302 62.197 63.200 -1.168 0.000 0.776 153 S HN -0.064 nan 8.310 nan 0.000 0.514 154 V N 3.659 123.390 119.914 -0.305 0.000 2.385 154 V HA 0.183 4.303 4.120 0.000 0.000 0.269 154 V C -1.601 174.388 176.094 -0.174 0.000 1.043 154 V CA -1.492 60.669 62.300 -0.231 0.000 0.906 154 V CB 1.066 32.667 31.823 -0.371 0.000 0.995 154 V HN 0.141 nan 8.190 nan 0.000 0.467 155 P HA -0.111 nan 4.420 nan 0.000 0.218 155 P C 0.400 177.662 177.300 -0.063 0.000 1.148 155 P CA 0.862 63.917 63.100 -0.076 0.000 0.822 155 P CB 0.101 31.773 31.700 -0.047 0.000 0.784 156 K N 0.331 120.689 120.400 -0.071 0.000 2.326 156 K HA 0.137 4.457 4.320 0.000 0.000 0.275 156 K C 0.218 176.791 176.600 -0.044 0.000 1.018 156 K CA 0.090 56.351 56.287 -0.043 0.000 0.962 156 K CB 0.907 33.398 32.500 -0.015 0.000 0.953 156 K HN -0.056 nan 8.250 nan 0.000 0.475 157 K N 1.210 121.608 120.400 -0.003 0.000 2.412 157 K HA 0.040 4.360 4.320 0.000 0.000 0.202 157 K C -0.060 176.573 176.600 0.055 0.000 1.102 157 K CA -0.135 56.169 56.287 0.028 0.000 1.027 157 K CB 0.656 33.175 32.500 0.031 0.000 0.931 157 K HN 0.512 nan 8.250 nan 0.000 0.557 158 K N 3.235 123.659 120.400 0.041 0.000 2.363 158 K HA 0.118 4.438 4.320 0.000 0.000 0.289 158 K C -2.636 174.006 176.600 0.071 0.000 1.063 158 K CA -1.839 54.476 56.287 0.046 0.000 0.967 158 K CB 0.445 32.966 32.500 0.035 0.000 0.987 158 K HN -0.236 nan 8.250 nan 0.000 0.473 159 P HA -0.023 nan 4.420 nan 0.000 0.268 159 P C -1.199 176.170 177.300 0.115 0.000 1.205 159 P CA 0.039 63.203 63.100 0.108 0.000 0.771 159 P CB 0.525 32.243 31.700 0.029 0.000 0.858 160 D N 2.261 122.757 120.400 0.160 0.000 2.380 160 D HA 0.152 4.792 4.640 0.000 0.000 0.230 160 D C -0.190 176.181 176.300 0.119 0.000 1.154 160 D CA -0.024 54.048 54.000 0.121 0.000 0.859 160 D CB 0.798 41.663 40.800 0.108 0.000 1.045 160 D HN 0.005 nan 8.370 nan 0.000 0.495 161 V N 4.656 124.637 119.914 0.112 0.000 2.546 161 V HA 0.472 4.592 4.120 0.000 0.000 0.284 161 V C 0.592 176.747 176.094 0.102 0.000 1.050 161 V CA -0.305 62.074 62.300 0.132 0.000 0.981 161 V CB 1.151 33.054 31.823 0.133 0.000 0.990 161 V HN 0.478 nan 8.190 nan 0.000 0.474 162 M N 2.422 122.088 119.600 0.109 0.000 2.520 162 M HA 0.646 5.126 4.480 0.000 0.000 0.280 162 M C -1.185 175.195 176.300 0.134 0.000 1.232 162 M CA -0.662 54.708 55.300 0.115 0.000 0.892 162 M CB 2.157 34.818 32.600 0.103 0.000 1.728 162 M HN 0.602 nan 8.290 nan 0.000 0.475 163 E N 0.948 121.250 120.200 0.171 0.000 2.231 163 E HA 0.682 5.032 4.350 0.000 0.000 0.277 163 E C -1.201 175.522 176.600 0.206 0.000 0.999 163 E CA -0.170 56.323 56.400 0.155 0.000 0.827 163 E CB 1.535 31.341 29.700 0.177 0.000 1.101 163 E HN 0.742 nan 8.360 nan 0.000 0.393 164 T N 3.471 118.038 114.554 0.020 0.000 2.921 164 T HA 0.291 4.641 4.350 0.000 0.000 0.297 164 T C -0.524 173.849 174.700 -0.544 0.000 1.013 164 T CA -0.694 61.293 62.100 -0.189 0.000 0.990 164 T CB 1.380 70.271 68.868 0.039 0.000 1.023 164 T HN 0.405 nan 8.240 nan 0.000 0.447 165 R N 1.759 121.502 120.500 -1.261 0.000 2.539 165 R HA 0.546 4.886 4.340 0.000 0.000 0.275 165 R C -0.935 175.052 176.300 -0.522 0.000 1.077 165 R CA -0.328 55.195 56.100 -0.962 0.000 1.097 165 R CB 0.443 29.888 30.300 -1.425 0.000 1.018 165 R HN 0.419 nan 8.270 nan 0.000 0.483 166 V N 3.207 122.924 119.914 -0.329 0.000 2.384 166 V HA 0.539 4.659 4.120 0.000 0.000 0.287 166 V C 0.519 176.518 176.094 -0.157 0.000 1.020 166 V CA -0.563 61.625 62.300 -0.185 0.000 0.850 166 V CB 1.353 33.107 31.823 -0.115 0.000 0.987 166 V HN 0.957 nan 8.190 nan 0.000 0.436 167 G N 1.858 110.584 108.800 -0.123 0.000 2.569 167 G HA2 0.870 4.830 3.960 0.000 0.000 0.300 167 G HA3 0.870 4.830 3.960 0.000 0.000 0.300 167 G C -0.046 174.805 174.900 -0.082 0.000 1.269 167 G CA -0.003 45.039 45.100 -0.095 0.000 0.959 167 G HN 1.172 nan 8.290 nan 0.000 0.478 168 G N -0.759 107.997 108.800 -0.073 0.000 2.563 168 G HA2 0.535 4.495 3.960 0.000 0.000 0.068 168 G HA3 0.535 4.495 3.960 0.000 0.000 0.068 168 G C 0.641 175.503 174.900 -0.064 0.000 1.001 168 G CA 0.716 45.768 45.100 -0.080 0.000 1.188 168 G HN 1.357 nan 8.290 nan 0.000 0.512 169 G N 0.413 109.173 108.800 -0.067 0.000 3.197 169 G HA2 0.466 4.426 3.960 0.000 0.000 0.167 169 G HA3 0.466 4.426 3.960 0.000 0.000 0.167 169 G C 1.038 175.919 174.900 -0.032 0.000 1.914 169 G CA 1.502 46.574 45.100 -0.047 0.000 0.956 169 G HN 1.758 nan 8.290 nan 0.000 0.480 170 S N -0.544 115.145 115.700 -0.018 0.000 2.632 170 S HA 0.277 4.747 4.470 0.000 0.000 0.267 170 S C 1.479 176.075 174.600 -0.005 0.000 1.276 170 S CA 0.032 58.233 58.200 0.002 0.000 0.998 170 S CB 1.586 64.801 63.200 0.025 0.000 0.953 170 S HN 0.891 nan 8.310 nan 0.000 0.547 171 V N -0.149 119.761 119.914 -0.007 0.000 2.626 171 V HA -0.088 4.032 4.120 0.000 0.000 0.252 171 V C 2.214 178.267 176.094 -0.069 0.000 1.067 171 V CA 1.762 64.004 62.300 -0.097 0.000 1.081 171 V CB -1.790 29.893 31.823 -0.233 0.000 0.686 171 V HN 0.822 nan 8.190 nan 0.000 0.468 172 S N 0.435 116.218 115.700 0.137 0.000 2.371 172 S HA -0.135 4.335 4.470 0.000 0.000 0.224 172 S C 1.760 176.409 174.600 0.082 0.000 1.029 172 S CA 1.425 59.749 58.200 0.208 0.000 0.978 172 S CB -0.392 62.940 63.200 0.220 0.000 0.833 172 S HN 0.641 nan 8.310 nan 0.000 0.466 173 D N 1.443 121.871 120.400 0.046 0.000 2.183 173 D HA -0.068 4.572 4.640 0.000 0.000 0.203 173 D C 2.095 178.409 176.300 0.023 0.000 0.969 173 D CA 0.744 54.758 54.000 0.023 0.000 0.842 173 D CB -0.146 40.654 40.800 -0.000 0.000 0.957 173 D HN 0.523 nan 8.370 nan 0.000 0.484 174 R N 0.522 121.026 120.500 0.006 0.000 2.240 174 R HA 0.107 4.447 4.340 0.000 0.000 0.203 174 R C 2.232 178.544 176.300 0.020 0.000 1.011 174 R CA 0.248 56.359 56.100 0.018 0.000 1.007 174 R CB -0.512 29.774 30.300 -0.024 0.000 0.911 174 R HN 0.130 nan 8.270 nan 0.000 0.468 175 L N 1.035 122.258 121.223 -0.001 0.000 2.072 175 L HA -0.086 4.254 4.340 0.000 0.000 0.205 175 L C 1.561 178.433 176.870 0.003 0.000 1.079 175 L CA 1.552 56.385 54.840 -0.013 0.000 0.752 175 L CB -0.144 41.912 42.059 -0.006 0.000 0.906 175 L HN 0.241 nan 8.230 nan 0.000 0.436 176 D N -1.526 118.891 120.400 0.027 0.000 2.149 176 D HA -0.226 4.414 4.640 0.000 0.000 0.201 176 D C 1.768 178.086 176.300 0.031 0.000 0.972 176 D CA 1.174 55.190 54.000 0.026 0.000 0.835 176 D CB 0.118 40.939 40.800 0.035 0.000 0.966 176 D HN 0.459 nan 8.370 nan 0.000 0.476 177 H N 1.084 120.127 119.070 -0.045 0.000 2.389 177 H HA 0.018 4.574 4.556 0.000 0.000 0.299 177 H C 1.861 177.145 175.328 -0.073 0.000 1.081 177 H CA 1.853 57.867 56.048 -0.057 0.000 1.345 177 H CB -0.042 29.682 29.762 -0.063 0.000 1.393 177 H HN 0.040 nan 8.280 nan 0.000 0.520 178 A N 0.499 123.245 122.820 -0.123 0.000 1.898 178 A HA -0.071 4.249 4.320 0.000 0.000 0.216 178 A C 2.496 179.974 177.584 -0.176 0.000 1.181 178 A CA 1.436 53.361 52.037 -0.185 0.000 0.620 178 A CB -0.856 18.079 19.000 -0.109 0.000 0.819 178 A HN 0.468 nan 8.150 nan 0.000 0.442 179 L N -0.558 120.598 121.223 -0.111 0.000 2.141 179 L HA -0.167 4.173 4.340 0.000 0.000 0.209 179 L C 1.951 178.763 176.870 -0.097 0.000 1.094 179 L CA 1.161 55.950 54.840 -0.085 0.000 0.763 179 L CB -0.505 41.528 42.059 -0.043 0.000 0.908 179 L HN 0.300 nan 8.230 nan 0.000 0.437 180 D N 0.220 120.549 120.400 -0.119 0.000 2.117 180 D HA -0.116 4.524 4.640 0.000 0.000 0.198 180 D C 2.282 178.495 176.300 -0.146 0.000 0.982 180 D CA 1.196 55.128 54.000 -0.112 0.000 0.828 180 D CB 0.023 40.765 40.800 -0.096 0.000 0.967 180 D HN 0.290 nan 8.370 nan 0.000 0.464 181 I N 0.345 120.775 120.570 -0.233 0.000 2.179 181 I HA -0.228 3.942 4.170 0.000 0.000 0.242 181 I C 2.434 178.453 176.117 -0.163 0.000 1.088 181 I CA 0.581 61.742 61.300 -0.233 0.000 1.357 181 I CB -0.290 37.500 38.000 -0.350 0.000 1.051 181 I HN -0.118 nan 8.210 nan 0.000 0.409 182 V N 0.667 120.485 119.914 -0.160 0.000 2.233 182 V HA -0.262 3.858 4.120 0.000 0.000 0.247 182 V C 2.532 178.577 176.094 -0.081 0.000 1.050 182 V CA 1.848 64.075 62.300 -0.122 0.000 1.010 182 V CB -0.743 31.006 31.823 -0.123 0.000 0.637 182 V HN 0.391 nan 8.190 nan 0.000 0.444 183 E N 0.388 120.547 120.200 -0.068 0.000 2.169 183 E HA -0.252 4.098 4.350 0.000 0.000 0.202 183 E C 1.887 178.460 176.600 -0.045 0.000 1.016 183 E CA 1.761 58.133 56.400 -0.046 0.000 0.817 183 E CB -0.541 29.137 29.700 -0.037 0.000 0.736 183 E HN 0.690 nan 8.360 nan 0.000 0.462 184 D N -1.031 119.341 120.400 -0.046 0.000 2.088 184 D HA -0.094 4.546 4.640 0.000 0.000 0.196 184 D C 1.643 177.925 176.300 -0.029 0.000 0.983 184 D CA 1.911 55.892 54.000 -0.032 0.000 0.846 184 D CB -0.082 40.702 40.800 -0.027 0.000 0.992 184 D HN 0.403 nan 8.370 nan 0.000 0.448 185 G N -2.480 106.306 108.800 -0.024 0.000 4.211 185 G HA2 0.294 4.254 3.960 0.000 0.000 0.192 185 G HA3 0.294 4.254 3.960 0.000 0.000 0.192 185 G C 0.966 175.871 174.900 0.008 0.000 0.951 185 G CA 0.645 45.739 45.100 -0.010 0.000 0.804 185 G HN 0.563 nan 8.290 nan 0.000 0.489 186 G N 0.267 109.062 108.800 -0.009 0.000 2.162 186 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 186 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 186 G C 0.107 175.081 174.900 0.124 0.000 0.976 186 G CA 0.657 45.754 45.100 -0.006 0.000 0.655 186 G HN 0.731 nan 8.290 nan 0.000 0.533 187 E N 1.759 122.027 120.200 0.115 0.000 2.328 187 E HA 0.353 4.703 4.350 0.000 0.000 0.265 187 E C 0.407 177.149 176.600 0.238 0.000 1.057 187 E CA -0.276 56.219 56.400 0.160 0.000 0.916 187 E CB 0.138 29.887 29.700 0.082 0.000 0.993 187 E HN 0.650 nan 8.360 nan 0.000 0.446 188 H N 1.477 120.586 119.070 0.065 0.000 2.930 188 H HA 0.699 5.255 4.556 0.000 0.000 0.371 188 H C -1.431 173.985 175.328 0.146 0.000 1.169 188 H CA -1.118 54.980 56.048 0.082 0.000 1.157 188 H CB 1.004 30.818 29.762 0.087 0.000 1.789 188 H HN 0.393 nan 8.280 nan 0.000 0.547 189 A N 1.785 124.580 122.820 -0.043 0.000 2.312 189 A HA 0.451 4.771 4.320 0.000 0.000 0.310 189 A C 1.222 178.349 177.584 -0.763 0.000 1.139 189 A CA -0.592 51.268 52.037 -0.294 0.000 0.886 189 A CB 1.283 20.181 19.000 -0.171 0.000 1.350 189 A HN 0.764 nan 8.150 nan 0.000 0.479 190 M N 0.440 119.430 119.600 -1.017 0.000 2.213 190 M HA -0.116 4.364 4.480 0.000 0.000 0.263 190 M C 1.214 177.284 176.300 -0.384 0.000 1.062 190 M CA 1.751 56.489 55.300 -0.937 0.000 1.105 190 M CB -0.526 31.674 32.600 -0.666 0.000 1.385 190 M HN 0.751 nan 8.290 nan 0.000 0.417 191 N N 0.690 119.215 118.700 -0.292 0.000 2.166 191 N HA -0.156 4.585 4.740 0.000 0.000 0.186 191 N C 1.058 176.481 175.510 -0.145 0.000 1.019 191 N CA 1.687 54.632 53.050 -0.175 0.000 0.856 191 N CB -0.564 37.837 38.487 -0.142 0.000 0.993 191 N HN 0.453 nan 8.380 nan 0.000 0.426 192 D N 0.297 120.604 120.400 -0.154 0.000 2.218 192 D HA -0.019 4.621 4.640 0.000 0.000 0.204 192 D C 1.872 178.094 176.300 -0.130 0.000 0.976 192 D CA 0.709 54.650 54.000 -0.098 0.000 0.853 192 D CB 0.067 40.849 40.800 -0.030 0.000 0.939 192 D HN 0.383 nan 8.370 nan 0.000 0.481 193 I N -1.894 118.547 120.570 -0.214 0.000 3.300 193 I HA 0.079 4.249 4.170 0.000 0.000 0.279 193 I C 0.151 175.909 176.117 -0.598 0.000 1.172 193 I CA 0.105 61.167 61.300 -0.397 0.000 1.431 193 I CB 0.387 38.112 38.000 -0.458 0.000 1.240 193 I HN -0.220 nan 8.210 nan 0.000 0.453 194 F N 0.521 120.380 119.950 -0.151 0.000 2.507 194 F HA 0.626 5.153 4.527 0.000 0.000 0.327 194 F C 0.240 175.950 175.800 -0.150 0.000 1.068 194 F CA -0.761 57.152 58.000 -0.144 0.000 0.965 194 F CB 1.310 40.192 39.000 -0.196 0.000 1.192 194 F HN -0.228 nan 8.300 nan 0.000 0.476 195 R N 1.058 121.613 120.500 0.091 0.000 2.750 195 R HA 0.794 5.135 4.340 0.000 0.000 0.281 195 R C -1.181 175.113 176.300 -0.009 0.000 0.972 195 R CA -0.714 55.388 56.100 0.003 0.000 0.912 195 R CB 1.632 31.922 30.300 -0.016 0.000 1.187 195 R HN 0.795 nan 8.270 nan 0.000 0.464 196 A N 1.692 124.481 122.820 -0.051 0.000 2.511 196 A HA 0.442 4.762 4.320 0.000 0.000 0.242 196 A C 1.141 178.681 177.584 -0.073 0.000 1.069 196 A CA 0.884 52.877 52.037 -0.073 0.000 0.763 196 A CB -0.336 18.620 19.000 -0.074 0.000 1.001 196 A HN 1.292 nan 8.150 nan 0.000 0.498 197 G N 1.466 110.199 108.800 -0.111 0.000 2.232 197 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 197 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 197 G C 0.080 174.848 174.900 -0.221 0.000 0.996 197 G CA 0.287 45.295 45.100 -0.153 0.000 0.626 197 G HN 0.832 nan 8.290 nan 0.000 0.509 198 E N -0.140 119.985 120.200 -0.125 0.000 2.366 198 E HA 0.451 4.801 4.350 0.000 0.000 0.266 198 E C -0.651 175.878 176.600 -0.118 0.000 1.051 198 E CA -0.534 55.834 56.400 -0.053 0.000 0.884 198 E CB 0.592 30.358 29.700 0.109 0.000 1.006 198 E HN 0.365 nan 8.360 nan 0.000 0.417 199 Y N 0.970 121.323 120.300 0.087 0.000 2.365 199 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 199 Y C 0.428 176.400 175.900 0.120 0.000 1.016 199 Y CA -0.469 57.679 58.100 0.080 0.000 1.196 199 Y CB 1.098 39.595 38.460 0.061 0.000 1.167 199 Y HN 0.456 nan 8.280 nan 0.000 0.509 200 A N 2.582 125.540 122.820 0.230 0.000 2.322 200 A HA 0.648 4.968 4.320 0.000 0.000 0.327 200 A C -1.166 176.532 177.584 0.190 0.000 1.134 200 A CA -0.901 51.266 52.037 0.217 0.000 0.831 200 A CB 0.908 19.951 19.000 0.072 0.000 1.288 200 A HN 0.603 nan 8.150 nan 0.000 0.472 201 D N 0.865 121.369 120.400 0.174 0.000 2.303 201 D HA 0.470 5.110 4.640 0.000 0.000 0.236 201 D C -0.839 175.552 176.300 0.151 0.000 1.068 201 D CA 0.093 54.174 54.000 0.135 0.000 0.830 201 D CB 1.659 42.512 40.800 0.089 0.000 1.109 201 D HN 0.136 nan 8.370 nan 0.000 0.496 202 V N 1.823 121.771 119.914 0.057 0.000 2.370 202 V HA 0.685 4.805 4.120 0.000 0.000 0.279 202 V C 0.284 176.326 176.094 -0.087 0.000 1.029 202 V CA -0.758 61.481 62.300 -0.103 0.000 0.870 202 V CB 1.287 32.979 31.823 -0.219 0.000 0.984 202 V HN 0.649 nan 8.190 nan 0.000 0.451 203 A N 3.766 126.482 122.820 -0.174 0.000 2.337 203 A HA 0.999 5.319 4.320 0.000 0.000 0.329 203 A C 0.178 177.562 177.584 -0.334 0.000 1.146 203 A CA -0.047 51.811 52.037 -0.298 0.000 0.800 203 A CB 1.644 20.253 19.000 -0.651 0.000 1.220 203 A HN 1.226 nan 8.150 nan 0.000 0.472 204 G N -0.510 108.128 108.800 -0.270 0.000 2.673 204 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 204 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 204 G C -1.641 173.122 174.900 -0.228 0.000 1.450 204 G CA -0.441 44.507 45.100 -0.253 0.000 0.837 204 G HN 0.888 nan 8.290 nan 0.000 0.505 205 V N 2.354 122.115 119.914 -0.256 0.000 2.368 205 V HA 0.377 4.497 4.120 0.000 0.000 0.266 205 V C 1.303 177.240 176.094 -0.262 0.000 1.045 205 V CA -0.033 62.078 62.300 -0.315 0.000 0.899 205 V CB 0.498 32.024 31.823 -0.495 0.000 1.006 205 V HN 1.101 nan 8.190 nan 0.000 0.470 206 T N 3.370 117.798 114.554 -0.209 0.000 2.716 206 T HA 0.058 4.408 4.350 0.000 0.000 0.335 206 T C 0.204 174.838 174.700 -0.111 0.000 1.081 206 T CA -0.393 61.615 62.100 -0.154 0.000 1.073 206 T CB 0.194 68.972 68.868 -0.149 0.000 0.993 206 T HN 0.581 nan 8.240 nan 0.000 0.547 207 K N 1.114 121.466 120.400 -0.079 0.000 2.412 207 K HA 0.316 4.636 4.320 0.000 0.000 0.284 207 K C 0.890 177.469 176.600 -0.035 0.000 1.046 207 K CA -0.105 56.160 56.287 -0.035 0.000 0.999 207 K CB 0.295 32.770 32.500 -0.041 0.000 0.941 207 K HN 0.791 nan 8.250 nan 0.000 0.474 208 G N 2.647 111.465 108.800 0.029 0.000 2.361 208 G HA2 0.015 3.975 3.960 0.000 0.000 0.260 208 G HA3 0.015 3.975 3.960 0.000 0.000 0.260 208 G C 0.072 174.944 174.900 -0.047 0.000 1.261 208 G CA -0.370 44.730 45.100 0.001 0.000 0.897 208 G HN 0.623 nan 8.290 nan 0.000 0.499 209 K N 1.907 122.264 120.400 -0.071 0.000 2.413 209 K HA 0.326 4.646 4.320 0.000 0.000 0.204 209 K C 1.484 178.052 176.600 -0.052 0.000 1.041 209 K CA 0.207 56.458 56.287 -0.059 0.000 1.082 209 K CB 0.859 33.321 32.500 -0.064 0.000 0.871 209 K HN 0.899 nan 8.250 nan 0.000 0.535 210 G N 1.696 110.459 108.800 -0.060 0.000 2.564 210 G HA2 -0.345 3.615 3.960 0.000 0.000 0.273 210 G HA3 -0.345 3.615 3.960 0.000 0.000 0.273 210 G C -0.055 174.829 174.900 -0.026 0.000 1.242 210 G CA 0.097 45.169 45.100 -0.048 0.000 0.951 210 G HN 0.284 nan 8.290 nan 0.000 0.564 211 T N -0.766 113.780 114.554 -0.013 0.000 2.780 211 T HA 0.671 5.021 4.350 0.000 0.000 0.294 211 T C -0.248 174.455 174.700 0.005 0.000 0.949 211 T CA -0.225 61.879 62.100 0.006 0.000 1.074 211 T CB 1.852 70.728 68.868 0.013 0.000 0.910 211 T HN 0.722 nan 8.240 nan 0.000 0.501 212 Q N 1.613 121.420 119.800 0.012 0.000 2.451 212 Q HA 0.582 4.922 4.340 0.000 0.000 0.281 212 Q C 0.363 176.388 176.000 0.041 0.000 1.099 212 Q CA -0.815 54.996 55.803 0.012 0.000 0.806 212 Q CB 2.277 31.009 28.738 -0.011 0.000 1.419 212 Q HN 0.951 nan 8.270 nan 0.000 0.427 213 G N 0.800 109.629 108.800 0.049 0.000 2.651 213 G HA2 0.262 4.222 3.960 0.000 0.000 0.260 213 G HA3 0.262 4.222 3.960 0.000 0.000 0.260 213 G C -1.759 173.215 174.900 0.123 0.000 1.216 213 G CA -0.912 44.237 45.100 0.082 0.000 0.913 213 G HN 0.331 nan 8.290 nan 0.000 0.535 214 P HA -0.103 nan 4.420 nan 0.000 0.218 214 P C 2.029 179.460 177.300 0.217 0.000 1.148 214 P CA 0.542 63.812 63.100 0.284 0.000 0.822 214 P CB 0.115 31.940 31.700 0.207 0.000 0.784 215 V N 0.235 120.227 119.914 0.130 0.000 2.295 215 V HA -0.252 3.868 4.120 0.000 0.000 0.246 215 V C 2.456 178.589 176.094 0.066 0.000 1.049 215 V CA 1.955 64.312 62.300 0.094 0.000 1.024 215 V CB -0.929 30.936 31.823 0.069 0.000 0.648 215 V HN 0.156 nan 8.190 nan 0.000 0.447 216 K N -0.183 120.241 120.400 0.040 0.000 2.098 216 K HA -0.088 4.232 4.320 0.000 0.000 0.203 216 K C 2.429 178.999 176.600 -0.049 0.000 1.051 216 K CA 0.863 57.149 56.287 -0.002 0.000 0.957 216 K CB -0.032 32.462 32.500 -0.010 0.000 0.738 216 K HN 0.240 nan 8.250 nan 0.000 0.447 217 R N -0.897 119.562 120.500 -0.069 0.000 2.073 217 R HA -0.101 4.239 4.340 0.000 0.000 0.229 217 R C 0.773 176.783 176.300 -0.483 0.000 1.120 217 R CA 1.711 57.641 56.100 -0.283 0.000 0.967 217 R CB 0.029 30.157 30.300 -0.287 0.000 0.862 217 R HN 0.281 nan 8.270 nan 0.000 0.436 218 W N -1.298 120.012 121.300 0.017 0.000 2.870 218 W HA 0.374 5.034 4.660 0.000 0.000 0.358 218 W C 0.668 177.193 176.519 0.011 0.000 1.043 218 W CA 0.194 57.547 57.345 0.014 0.000 1.692 218 W CB 0.886 30.357 29.460 0.017 0.000 1.100 218 W HN 0.256 nan 8.180 nan 0.000 0.557 219 G N 1.860 110.759 108.800 0.166 0.000 2.221 219 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 219 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 219 G C 0.123 175.092 174.900 0.116 0.000 1.041 219 G CA 0.148 45.313 45.100 0.109 0.000 0.807 219 G HN 0.428 nan 8.290 nan 0.000 0.502 220 V N -3.145 116.851 119.914 0.136 0.000 3.214 220 V HA 0.691 4.811 4.120 0.000 0.000 0.306 220 V C 0.800 176.938 176.094 0.072 0.000 1.078 220 V CA -0.626 61.733 62.300 0.099 0.000 1.077 220 V CB 1.073 32.955 31.823 0.098 0.000 1.121 220 V HN 0.450 nan 8.190 nan 0.000 0.468 221 Q N 0.721 120.554 119.800 0.055 0.000 2.471 221 Q HA 0.360 4.700 4.340 0.000 0.000 0.223 221 Q C -0.311 175.722 176.000 0.055 0.000 1.045 221 Q CA -0.362 55.470 55.803 0.049 0.000 0.956 221 Q CB 0.776 29.537 28.738 0.038 0.000 1.249 221 Q HN 0.705 nan 8.270 nan 0.000 0.549 222 K N 0.985 121.418 120.400 0.055 0.000 2.106 222 K HA 0.352 4.672 4.320 0.000 0.000 0.246 222 K C -0.363 176.279 176.600 0.071 0.000 0.987 222 K CA -0.784 55.541 56.287 0.064 0.000 0.904 222 K CB 0.859 33.395 32.500 0.059 0.000 1.071 222 K HN 0.366 nan 8.250 nan 0.000 0.453 223 R N 1.922 122.477 120.500 0.092 0.000 2.442 223 R HA 0.101 4.441 4.340 0.000 0.000 0.291 223 R C -0.000 176.371 176.300 0.119 0.000 1.069 223 R CA -0.115 56.053 56.100 0.112 0.000 1.022 223 R CB 0.366 30.761 30.300 0.158 0.000 0.976 223 R HN 0.278 nan 8.270 nan 0.000 0.443 224 K N 1.332 121.815 120.400 0.137 0.000 2.098 224 K HA 0.323 4.643 4.320 0.000 0.000 0.258 224 K C 1.038 177.705 176.600 0.113 0.000 0.973 224 K CA 0.075 56.432 56.287 0.116 0.000 0.898 224 K CB 1.406 33.965 32.500 0.099 0.000 1.057 224 K HN 0.773 nan 8.250 nan 0.000 0.447 225 G N 2.326 111.152 108.800 0.044 0.000 2.660 225 G HA2 -0.434 3.526 3.960 0.000 0.000 0.321 225 G HA3 -0.434 3.526 3.960 0.000 0.000 0.321 225 G C 1.058 175.919 174.900 -0.066 0.000 1.246 225 G CA 0.975 46.064 45.100 -0.019 0.000 1.000 225 G HN 0.643 nan 8.290 nan 0.000 0.550 226 K N -0.059 120.221 120.400 -0.200 0.000 2.211 226 K HA -0.042 4.278 4.320 0.000 0.000 0.203 226 K C 2.272 178.762 176.600 -0.183 0.000 1.050 226 K CA 1.453 57.608 56.287 -0.220 0.000 0.945 226 K CB -0.201 32.118 32.500 -0.302 0.000 0.732 226 K HN 0.651 nan 8.250 nan 0.000 0.451 227 H N -0.742 118.351 119.070 0.039 0.000 2.521 227 H HA -0.004 4.552 4.556 0.000 0.000 0.286 227 H C 1.702 177.089 175.328 0.098 0.000 1.034 227 H CA 1.121 57.200 56.048 0.051 0.000 1.278 227 H CB 0.073 29.845 29.762 0.016 0.000 1.386 227 H HN 0.280 nan 8.280 nan 0.000 0.567 228 A N 0.953 123.863 122.820 0.151 0.000 2.067 228 A HA -0.030 4.290 4.320 0.000 0.000 0.217 228 A C 2.245 179.895 177.584 0.108 0.000 1.156 228 A CA 0.460 52.574 52.037 0.128 0.000 0.683 228 A CB -0.053 18.998 19.000 0.085 0.000 0.808 228 A HN 0.225 nan 8.150 nan 0.000 0.455 229 R N -0.709 119.846 120.500 0.090 0.000 2.362 229 R HA 0.088 4.428 4.340 0.000 0.000 0.227 229 R C 1.001 177.361 176.300 0.099 0.000 0.905 229 R CA 0.067 56.209 56.100 0.071 0.000 1.067 229 R CB 0.240 30.562 30.300 0.037 0.000 1.078 229 R HN 0.402 nan 8.270 nan 0.000 0.516 230 Q N -0.636 119.274 119.800 0.183 0.000 2.424 230 Q HA 0.139 4.479 4.340 0.000 0.000 0.204 230 Q C 1.104 177.253 176.000 0.248 0.000 0.933 230 Q CA 0.968 56.929 55.803 0.264 0.000 0.929 230 Q CB 1.102 30.065 28.738 0.375 0.000 1.037 230 Q HN 0.490 nan 8.270 nan 0.000 0.511 231 G N -1.165 107.706 108.800 0.119 0.000 2.273 231 G HA2 -0.111 3.849 3.960 0.000 0.000 0.162 231 G HA3 -0.111 3.849 3.960 0.000 0.000 0.162 231 G C -0.695 173.957 174.900 -0.413 0.000 1.006 231 G CA -0.706 44.241 45.100 -0.255 0.000 0.704 231 G HN 0.121 nan 8.290 nan 0.000 0.487 232 W N 0.640 121.956 121.300 0.026 0.000 2.587 232 W HA 0.585 5.245 4.660 0.000 0.000 0.324 232 W C 0.495 177.034 176.519 0.033 0.000 1.008 232 W CA -0.737 56.623 57.345 0.026 0.000 1.265 232 W CB 1.085 30.561 29.460 0.027 0.000 1.328 232 W HN 0.064 nan 8.180 nan 0.000 0.432 233 R N 1.121 121.728 120.500 0.179 0.000 2.125 233 R HA 0.130 4.470 4.340 0.000 0.000 0.195 233 R C 0.858 177.227 176.300 0.117 0.000 1.138 233 R CA 0.382 56.559 56.100 0.127 0.000 1.123 233 R CB 0.472 30.814 30.300 0.070 0.000 1.049 233 R HN 0.252 nan 8.270 nan 0.000 0.503 234 R N 1.336 121.897 120.500 0.102 0.000 2.989 234 R HA 0.396 4.736 4.340 0.000 0.000 0.340 234 R C -0.647 175.715 176.300 0.104 0.000 1.205 234 R CA -0.257 55.898 56.100 0.091 0.000 1.235 234 R CB 0.706 31.046 30.300 0.067 0.000 1.394 234 R HN -0.134 nan 8.270 nan 0.000 0.598 235 R N 1.366 121.948 120.500 0.137 0.000 2.621 235 R HA 0.419 4.759 4.340 0.000 0.000 0.292 235 R C 0.294 176.660 176.300 0.109 0.000 0.969 235 R CA -0.925 55.261 56.100 0.145 0.000 0.887 235 R CB 2.158 32.599 30.300 0.236 0.000 1.180 235 R HN 0.287 nan 8.270 nan 0.000 0.450 236 I N -0.745 119.867 120.570 0.069 0.000 2.938 236 I HA 0.175 4.345 4.170 0.000 0.000 0.285 236 I C 1.335 177.443 176.117 -0.014 0.000 1.182 236 I CA 0.041 61.355 61.300 0.022 0.000 1.388 236 I CB 0.645 38.646 38.000 0.002 0.000 1.390 236 I HN 0.706 nan 8.210 nan 0.000 0.600 237 G N 3.965 112.734 108.800 -0.052 0.000 2.480 237 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 237 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 237 G C 0.487 175.325 174.900 -0.103 0.000 1.200 237 G CA 1.079 46.117 45.100 -0.103 0.000 0.782 237 G HN 0.991 nan 8.290 nan 0.000 0.554 238 N N -1.413 117.242 118.700 -0.074 0.000 2.494 238 N HA 0.261 5.001 4.740 0.000 0.000 0.270 238 N C 0.035 175.513 175.510 -0.053 0.000 1.285 238 N CA -0.739 52.271 53.050 -0.068 0.000 0.812 238 N CB 1.339 39.783 38.487 -0.072 0.000 1.557 238 N HN 0.015 nan 8.380 nan 0.000 0.487 239 L N -0.132 121.062 121.223 -0.048 0.000 2.591 239 L HA 0.330 4.670 4.340 0.000 0.000 0.228 239 L C 1.005 177.847 176.870 -0.046 0.000 1.133 239 L CA 0.443 55.256 54.840 -0.045 0.000 0.880 239 L CB -0.596 41.442 42.059 -0.035 0.000 1.033 239 L HN 0.936 nan 8.230 nan 0.000 0.450 240 G N -0.443 108.333 108.800 -0.041 0.000 2.361 240 G HA2 0.101 4.061 3.960 0.000 0.000 0.305 240 G HA3 0.101 4.061 3.960 0.000 0.000 0.305 240 G C -3.033 171.862 174.900 -0.009 0.000 1.367 240 G CA -0.909 44.175 45.100 -0.027 0.000 0.951 240 G HN -0.209 nan 8.290 nan 0.000 0.615 241 P HA 0.174 nan 4.420 nan 0.000 0.289 241 P C 0.384 177.759 177.300 0.125 0.000 1.299 241 P CA -0.457 62.682 63.100 0.066 0.000 0.766 241 P CB 0.953 32.692 31.700 0.065 0.000 1.226 242 W N 0.431 121.716 121.300 -0.025 0.000 2.379 242 W HA -0.006 4.654 4.660 0.000 0.000 0.307 242 W C -0.128 176.380 176.519 -0.018 0.000 1.200 242 W CA 1.254 58.586 57.345 -0.021 0.000 1.297 242 W CB -0.523 28.925 29.460 -0.019 0.000 1.140 242 W HN 0.256 nan 8.180 nan 0.000 0.507 243 N N 1.024 119.884 118.700 0.268 0.000 2.346 243 N HA 0.202 4.942 4.740 0.000 0.000 0.289 243 N C -2.537 173.015 175.510 0.071 0.000 1.027 243 N CA -1.125 52.005 53.050 0.134 0.000 0.864 243 N CB 1.838 40.356 38.487 0.052 0.000 1.370 243 N HN -0.158 nan 8.380 nan 0.000 0.481 244 P HA 0.104 nan 4.420 nan 0.000 0.267 244 P C -0.154 177.187 177.300 0.068 0.000 1.205 244 P CA -0.115 63.016 63.100 0.052 0.000 0.765 244 P CB 0.626 32.341 31.700 0.026 0.000 0.828 245 S N 3.152 118.901 115.700 0.082 0.000 3.120 245 S HA 0.033 4.504 4.470 0.000 0.000 0.259 245 S C 0.790 175.412 174.600 0.036 0.000 1.191 245 S CA -0.235 58.012 58.200 0.079 0.000 1.257 245 S CB -0.930 62.330 63.200 0.100 0.000 0.964 245 S HN 0.526 nan 8.310 nan 0.000 0.473 246 R N -1.809 118.704 120.500 0.023 0.000 2.734 246 R HA 0.598 4.938 4.340 0.000 0.000 0.271 246 R C -1.783 174.515 176.300 -0.003 0.000 1.021 246 R CA -1.019 55.086 56.100 0.007 0.000 0.893 246 R CB 0.788 31.093 30.300 0.008 0.000 1.244 246 R HN -0.037 nan 8.270 nan 0.000 0.464 247 V N 2.193 122.100 119.914 -0.011 0.000 2.432 247 V HA 0.362 4.482 4.120 0.000 0.000 0.275 247 V C 0.498 176.576 176.094 -0.025 0.000 1.043 247 V CA -0.649 61.638 62.300 -0.022 0.000 0.925 247 V CB 1.118 32.926 31.823 -0.023 0.000 0.985 247 V HN 0.556 nan 8.190 nan 0.000 0.466 248 R N 2.572 123.050 120.500 -0.036 0.000 2.539 248 R HA 0.175 4.515 4.340 0.000 0.000 0.275 248 R C 1.444 177.707 176.300 -0.061 0.000 1.077 248 R CA 0.268 56.343 56.100 -0.042 0.000 1.097 248 R CB 0.893 31.164 30.300 -0.047 0.000 1.018 248 R HN 0.895 nan 8.270 nan 0.000 0.483 249 S N -0.120 115.549 115.700 -0.052 0.000 2.507 249 S HA -0.133 4.337 4.470 0.000 0.000 0.235 249 S C 1.633 176.163 174.600 -0.117 0.000 0.988 249 S CA 1.331 59.495 58.200 -0.059 0.000 0.944 249 S CB -0.283 62.902 63.200 -0.025 0.000 0.762 249 S HN 0.809 nan 8.310 nan 0.000 0.526 250 T N 0.002 114.479 114.554 -0.128 0.000 3.088 250 T HA 0.185 4.535 4.350 0.000 0.000 0.259 250 T C 0.694 175.229 174.700 -0.275 0.000 1.122 250 T CA 0.239 62.229 62.100 -0.183 0.000 1.095 250 T CB -0.793 68.006 68.868 -0.115 0.000 0.930 250 T HN 0.538 nan 8.240 nan 0.000 0.508 251 V N 1.478 121.249 119.914 -0.239 0.000 2.530 251 V HA 0.461 4.581 4.120 0.000 0.000 0.282 251 V C -2.527 173.318 176.094 -0.415 0.000 1.048 251 V CA -2.533 59.613 62.300 -0.258 0.000 0.997 251 V CB 0.554 32.288 31.823 -0.148 0.000 0.987 251 V HN 0.109 nan 8.190 nan 0.000 0.477 252 P HA 0.177 nan 4.420 nan 0.000 0.264 252 P C -0.624 176.496 177.300 -0.300 0.000 1.236 252 P CA 0.453 63.093 63.100 -0.768 0.000 0.811 252 P CB 0.327 31.750 31.700 -0.461 0.000 0.840 253 Q N 0.873 120.574 119.800 -0.165 0.000 2.445 253 Q HA 0.264 4.604 4.340 0.000 0.000 0.281 253 Q C 0.066 176.254 176.000 0.312 0.000 1.101 253 Q CA -0.989 54.872 55.803 0.097 0.000 0.833 253 Q CB 1.931 30.698 28.738 0.048 0.000 1.416 253 Q HN 0.447 nan 8.270 nan 0.000 0.451 254 Q N 0.175 120.097 119.800 0.203 0.000 2.524 254 Q HA 0.372 4.712 4.340 0.000 0.000 0.246 254 Q C -0.289 175.811 176.000 0.166 0.000 1.063 254 Q CA 1.049 56.956 55.803 0.174 0.000 0.945 254 Q CB 0.523 29.325 28.738 0.107 0.000 1.292 254 Q HN 0.812 nan 8.270 nan 0.000 0.518 255 G N 1.335 110.207 108.800 0.120 0.000 2.339 255 G HA2 -0.080 3.880 3.960 0.000 0.000 0.275 255 G HA3 -0.080 3.880 3.960 0.000 0.000 0.275 255 G C -1.472 173.472 174.900 0.074 0.000 1.323 255 G CA -0.823 44.337 45.100 0.100 0.000 0.927 255 G HN 0.545 nan 8.290 nan 0.000 0.486 256 Q N 0.938 120.789 119.800 0.086 0.000 2.274 256 Q HA 0.415 4.755 4.340 0.000 0.000 0.280 256 Q C -0.260 175.813 176.000 0.121 0.000 1.047 256 Q CA 0.859 56.718 55.803 0.093 0.000 0.907 256 Q CB 0.509 29.329 28.738 0.136 0.000 1.171 256 Q HN 0.629 nan 8.270 nan 0.000 0.381 257 T N 0.686 115.257 114.554 0.027 0.000 2.879 257 T HA 0.705 5.055 4.350 0.000 0.000 0.290 257 T C 0.054 174.634 174.700 -0.200 0.000 0.993 257 T CA -0.198 61.885 62.100 -0.029 0.000 0.975 257 T CB 1.695 70.526 68.868 -0.061 0.000 0.981 257 T HN 0.845 nan 8.240 nan 0.000 0.439 258 G N 1.216 109.719 108.800 -0.494 0.000 2.756 258 G HA2 0.041 4.001 3.960 0.000 0.000 0.678 258 G HA3 0.041 4.001 3.960 0.000 0.000 0.678 258 G C -0.435 174.060 174.900 -0.675 0.000 1.349 258 G CA -0.195 44.592 45.100 -0.522 0.000 0.847 258 G HN 1.557 nan 8.290 nan 0.000 0.548 259 Y N -0.090 119.929 120.300 -0.469 0.000 3.389 259 Y HA -0.230 4.320 4.550 0.000 0.000 0.213 259 Y C 0.654 176.413 175.900 -0.236 0.000 1.272 259 Y CA 1.959 59.888 58.100 -0.284 0.000 1.444 259 Y CB -1.712 36.642 38.460 -0.177 0.000 1.445 259 Y HN 0.890 nan 8.280 nan 0.000 0.583 260 H N -0.718 118.294 119.070 -0.098 0.000 2.679 260 H HA 0.440 4.996 4.556 0.000 0.000 0.367 260 H C -0.254 174.981 175.328 -0.154 0.000 1.162 260 H CA -0.958 55.031 56.048 -0.098 0.000 1.181 260 H CB 1.221 30.947 29.762 -0.059 0.000 1.693 260 H HN 0.317 nan 8.280 nan 0.000 0.538 261 Q N 2.303 122.102 119.800 -0.001 0.000 2.288 261 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 261 Q C -0.706 175.282 176.000 -0.021 0.000 0.932 261 Q CA -0.631 55.124 55.803 -0.080 0.000 0.902 261 Q CB 0.552 29.226 28.738 -0.108 0.000 1.203 261 Q HN 0.478 nan 8.270 nan 0.000 0.415 262 R N 2.122 122.585 120.500 -0.062 0.000 2.744 262 R HA 0.444 4.784 4.340 0.000 0.000 0.279 262 R C -1.252 175.019 176.300 -0.048 0.000 0.977 262 R CA -0.640 55.454 56.100 -0.011 0.000 0.906 262 R CB 2.287 32.564 30.300 -0.039 0.000 1.197 262 R HN 0.583 nan 8.270 nan 0.000 0.463 263 T N 1.695 116.257 114.554 0.013 0.000 2.977 263 T HA 0.197 4.547 4.350 0.000 0.000 0.346 263 T C -0.328 174.400 174.700 0.047 0.000 1.140 263 T CA -0.549 61.560 62.100 0.014 0.000 1.040 263 T CB 0.946 69.842 68.868 0.046 0.000 1.046 263 T HN 0.254 nan 8.240 nan 0.000 0.494 264 E N 2.706 122.917 120.200 0.020 0.000 2.257 264 E HA 0.329 4.679 4.350 0.000 0.000 0.278 264 E C -0.509 176.121 176.600 0.049 0.000 1.049 264 E CA -0.433 55.983 56.400 0.026 0.000 0.876 264 E CB 0.292 29.989 29.700 -0.005 0.000 1.035 264 E HN 0.277 nan 8.360 nan 0.000 0.419 265 L N 4.167 125.423 121.223 0.054 0.000 2.399 265 L HA 0.283 4.623 4.340 0.000 0.000 0.266 265 L C -0.163 176.747 176.870 0.066 0.000 1.114 265 L CA -0.131 54.744 54.840 0.057 0.000 0.804 265 L CB 0.545 42.628 42.059 0.039 0.000 1.146 265 L HN 0.607 nan 8.230 nan 0.000 0.451 266 N N 1.539 120.290 118.700 0.086 0.000 2.641 266 N HA -0.193 4.547 4.740 0.000 0.000 0.267 266 N C -0.859 174.800 175.510 0.248 0.000 1.087 266 N CA 0.646 53.777 53.050 0.136 0.000 0.731 266 N CB -0.859 37.612 38.487 -0.027 0.000 0.886 266 N HN 0.427 nan 8.380 nan 0.000 0.547 267 K N 1.265 121.806 120.400 0.235 0.000 2.263 267 K HA 0.228 4.548 4.320 0.000 0.000 0.272 267 K C 0.643 177.333 176.600 0.150 0.000 1.033 267 K CA -0.491 55.904 56.287 0.180 0.000 0.884 267 K CB 1.834 34.402 32.500 0.113 0.000 1.107 267 K HN 0.249 nan 8.250 nan 0.000 0.460 268 R N 3.659 124.205 120.500 0.076 0.000 2.401 268 R HA 0.152 4.492 4.340 0.000 0.000 0.299 268 R C -0.239 175.987 176.300 -0.122 0.000 1.064 268 R CA -0.264 55.711 56.100 -0.209 0.000 1.000 268 R CB 0.349 30.463 30.300 -0.310 0.000 0.973 268 R HN 0.482 nan 8.270 nan 0.000 0.438 269 L N 7.061 128.188 121.223 -0.160 0.000 2.312 269 L HA 0.103 4.443 4.340 0.000 0.000 0.287 269 L C 1.301 178.101 176.870 -0.115 0.000 1.091 269 L CA -0.597 54.167 54.840 -0.127 0.000 0.846 269 L CB 0.787 42.740 42.059 -0.176 0.000 1.219 269 L HN 0.695 nan 8.230 nan 0.000 0.439 270 I N 1.129 121.657 120.570 -0.071 0.000 2.252 270 I HA -0.084 4.086 4.170 0.000 0.000 0.245 270 I C 0.723 176.815 176.117 -0.041 0.000 1.102 270 I CA 1.366 62.637 61.300 -0.047 0.000 1.385 270 I CB -0.603 37.391 38.000 -0.010 0.000 1.064 270 I HN 0.674 nan 8.210 nan 0.000 0.414 271 D N -1.086 119.292 120.400 -0.036 0.000 2.769 271 D HA 0.464 5.104 4.640 0.000 0.000 0.219 271 D C -1.159 175.072 176.300 -0.115 0.000 1.245 271 D CA -0.400 53.571 54.000 -0.049 0.000 0.801 271 D CB 1.724 42.534 40.800 0.016 0.000 1.598 271 D HN -0.068 nan 8.370 nan 0.000 0.485 272 I N 2.302 122.750 120.570 -0.203 0.000 2.465 272 I HA 0.830 5.000 4.170 0.000 0.000 0.291 272 I C 0.754 176.600 176.117 -0.451 0.000 1.014 272 I CA -0.492 60.605 61.300 -0.338 0.000 1.093 272 I CB 1.931 39.774 38.000 -0.261 0.000 1.267 272 I HN 0.475 nan 8.210 nan 0.000 0.431 273 G N 4.106 112.403 108.800 -0.838 0.000 2.706 273 G HA2 0.601 4.561 3.960 0.000 0.000 0.307 273 G HA3 0.601 4.561 3.960 0.000 0.000 0.307 273 G C -1.931 172.557 174.900 -0.686 0.000 1.307 273 G CA -0.369 44.288 45.100 -0.738 0.000 0.790 273 G HN 0.551 nan 8.290 nan 0.000 0.503 274 E N -0.992 119.061 120.200 -0.244 0.000 2.313 274 E HA 0.540 4.890 4.350 0.000 0.000 0.280 274 E C -0.167 176.547 176.600 0.189 0.000 0.898 274 E CA 0.051 56.464 56.400 0.021 0.000 0.803 274 E CB 1.359 31.050 29.700 -0.015 0.000 1.286 274 E HN 1.617 nan 8.360 nan 0.000 0.401 275 G N 2.998 111.981 108.800 0.304 0.000 2.339 275 G HA2 -0.026 3.934 3.960 0.000 0.000 0.275 275 G HA3 -0.026 3.934 3.960 0.000 0.000 0.275 275 G C -0.916 174.075 174.900 0.151 0.000 1.323 275 G CA -0.004 45.218 45.100 0.204 0.000 0.927 275 G HN 0.551 nan 8.290 nan 0.000 0.486 276 D N -0.584 119.859 120.400 0.072 0.000 2.463 276 D HA 0.212 4.852 4.640 0.000 0.000 0.224 276 D C 1.062 177.332 176.300 -0.050 0.000 1.174 276 D CA 0.149 54.153 54.000 0.008 0.000 0.829 276 D CB 0.844 41.653 40.800 0.015 0.000 0.993 276 D HN 0.326 nan 8.370 nan 0.000 0.497 277 E N 1.182 121.349 120.200 -0.054 0.000 2.150 277 E HA -0.053 4.297 4.350 0.000 0.000 0.193 277 E C -0.715 175.764 176.600 -0.202 0.000 0.985 277 E CA 1.136 57.485 56.400 -0.085 0.000 0.814 277 E CB -0.635 29.088 29.700 0.038 0.000 0.752 277 E HN 0.403 nan 8.360 nan 0.000 0.466 278 P HA 0.083 nan 4.420 nan 0.000 0.267 278 P C -0.469 176.768 177.300 -0.106 0.000 1.289 278 P CA 0.334 63.263 63.100 -0.285 0.000 0.866 278 P CB 0.390 31.787 31.700 -0.506 0.000 1.309 279 T N 0.957 115.450 114.554 -0.101 0.000 2.940 279 T HA 0.132 4.482 4.350 0.000 0.000 0.309 279 T C 0.535 175.017 174.700 -0.365 0.000 1.056 279 T CA 0.136 62.153 62.100 -0.137 0.000 1.137 279 T CB 0.961 69.796 68.868 -0.055 0.000 0.976 279 T HN -0.215 nan 8.240 nan 0.000 0.547 280 V N 2.844 122.315 119.914 -0.739 0.000 2.644 280 V HA 0.155 4.275 4.120 0.000 0.000 0.295 280 V C 0.331 176.210 176.094 -0.358 0.000 1.053 280 V CA -0.799 61.132 62.300 -0.615 0.000 0.987 280 V CB 1.529 32.775 31.823 -0.963 0.000 1.006 280 V HN 0.835 nan 8.190 nan 0.000 0.472 281 D N 3.241 123.507 120.400 -0.223 0.000 2.417 281 D HA 0.358 4.998 4.640 0.000 0.000 0.250 281 D C 1.071 177.302 176.300 -0.115 0.000 1.166 281 D CA 1.527 55.447 54.000 -0.134 0.000 0.881 281 D CB 1.095 41.843 40.800 -0.087 0.000 1.164 281 D HN 0.963 nan 8.370 nan 0.000 0.467 282 G N 1.755 110.505 108.800 -0.083 0.000 2.176 282 G HA2 -0.004 3.956 3.960 0.000 0.000 0.253 282 G HA3 -0.004 3.956 3.960 0.000 0.000 0.253 282 G C 0.667 175.537 174.900 -0.049 0.000 0.979 282 G CA 0.225 45.292 45.100 -0.054 0.000 0.641 282 G HN 1.273 nan 8.290 nan 0.000 0.530 283 G N -1.558 107.189 108.800 -0.088 0.000 2.733 283 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 283 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 283 G C -0.218 174.652 174.900 -0.050 0.000 1.373 283 G CA -0.204 44.871 45.100 -0.042 0.000 0.838 283 G HN 1.225 nan 8.290 nan 0.000 0.588 284 F N 0.162 120.165 119.950 0.088 0.000 2.504 284 F HA 0.344 4.871 4.527 0.000 0.000 0.369 284 F C 1.579 177.442 175.800 0.105 0.000 1.082 284 F CA -0.100 57.956 58.000 0.093 0.000 1.216 284 F CB 1.069 40.148 39.000 0.131 0.000 1.108 284 F HN 0.383 nan 8.300 nan 0.000 0.554 285 V N 5.481 125.535 119.914 0.234 0.000 2.509 285 V HA -0.116 4.004 4.120 0.000 0.000 0.297 285 V C 0.896 177.096 176.094 0.177 0.000 1.014 285 V CA 0.005 62.398 62.300 0.155 0.000 1.127 285 V CB -0.350 31.535 31.823 0.102 0.000 0.925 285 V HN 0.979 nan 8.190 nan 0.000 0.480 286 N N 2.446 121.232 118.700 0.144 0.000 2.776 286 N HA -0.236 4.504 4.740 0.000 0.000 0.250 286 N C -0.217 175.419 175.510 0.209 0.000 1.112 286 N CA 1.572 54.702 53.050 0.133 0.000 0.733 286 N CB -0.602 37.945 38.487 0.101 0.000 1.097 286 N HN 0.936 nan 8.380 nan 0.000 0.558 287 Y N -1.114 119.232 120.300 0.076 0.000 3.141 287 Y HA 0.506 5.056 4.550 0.000 0.000 0.143 287 Y C 1.187 177.133 175.900 0.078 0.000 0.894 287 Y CA 1.582 59.722 58.100 0.068 0.000 1.894 287 Y CB 0.389 38.889 38.460 0.066 0.000 1.324 287 Y HN 0.098 nan 8.280 nan 0.000 0.280 288 G N 0.505 109.414 108.800 0.181 0.000 2.373 288 G HA2 0.173 4.133 3.960 0.000 0.000 0.250 288 G HA3 0.173 4.133 3.960 0.000 0.000 0.250 288 G C -1.723 173.329 174.900 0.253 0.000 1.304 288 G CA -0.828 44.307 45.100 0.058 0.000 0.948 288 G HN 0.165 nan 8.290 nan 0.000 0.474 289 E N -0.462 119.817 120.200 0.133 0.000 2.175 289 E HA 0.526 4.876 4.350 0.000 0.000 0.278 289 E C -0.682 176.037 176.600 0.199 0.000 0.969 289 E CA -0.679 55.821 56.400 0.167 0.000 0.796 289 E CB 2.685 32.424 29.700 0.065 0.000 1.104 289 E HN 0.288 nan 8.360 nan 0.000 0.395 290 V N 2.963 123.035 119.914 0.263 0.000 2.383 290 V HA 0.167 4.287 4.120 0.000 0.000 0.275 290 V C -0.430 175.736 176.094 0.119 0.000 1.036 290 V CA -0.191 62.238 62.300 0.215 0.000 0.889 290 V CB 1.155 33.114 31.823 0.227 0.000 0.985 290 V HN 0.676 nan 8.190 nan 0.000 0.459 291 D N 3.533 124.003 120.400 0.116 0.000 2.586 291 D HA 0.583 5.223 4.640 0.000 0.000 0.254 291 D C -0.015 176.356 176.300 0.118 0.000 1.248 291 D CA 0.567 54.626 54.000 0.098 0.000 0.843 291 D CB 0.692 41.532 40.800 0.067 0.000 1.332 291 D HN 0.796 nan 8.370 nan 0.000 0.523 292 G N 1.324 110.225 108.800 0.168 0.000 2.335 292 G HA2 0.319 4.279 3.960 0.000 0.000 0.291 292 G HA3 0.319 4.279 3.960 0.000 0.000 0.291 292 G C -3.002 172.035 174.900 0.228 0.000 1.261 292 G CA -0.834 44.365 45.100 0.165 0.000 0.871 292 G HN 0.049 nan 8.290 nan 0.000 0.491 293 P HA 0.390 nan 4.420 nan 0.000 0.266 293 P C -1.089 176.308 177.300 0.162 0.000 1.215 293 P CA 0.360 63.513 63.100 0.088 0.000 0.763 293 P CB -0.013 31.719 31.700 0.054 0.000 0.806 294 Y N 0.279 120.590 120.300 0.018 0.000 2.705 294 Y HA 0.889 5.439 4.550 0.000 0.000 0.332 294 Y C -0.770 175.104 175.900 -0.044 0.000 1.157 294 Y CA -1.127 56.979 58.100 0.010 0.000 1.091 294 Y CB 0.860 39.332 38.460 0.020 0.000 1.301 294 Y HN 0.130 nan 8.280 nan 0.000 0.488 295 T N 2.194 116.839 114.554 0.153 0.000 2.933 295 T HA 0.510 4.860 4.350 0.000 0.000 0.305 295 T C -1.367 173.424 174.700 0.151 0.000 1.092 295 T CA -0.688 61.411 62.100 -0.001 0.000 1.008 295 T CB 1.400 70.153 68.868 -0.191 0.000 1.102 295 T HN 0.644 nan 8.240 nan 0.000 0.469 296 L N 2.752 124.033 121.223 0.097 0.000 2.324 296 L HA 0.553 4.893 4.340 0.000 0.000 0.274 296 L C -0.543 176.349 176.870 0.038 0.000 1.012 296 L CA -0.966 53.930 54.840 0.092 0.000 0.859 296 L CB 1.325 43.450 42.059 0.110 0.000 1.224 296 L HN 0.345 nan 8.230 nan 0.000 0.429 297 V N 3.344 123.290 119.914 0.053 0.000 2.465 297 V HA 0.178 4.298 4.120 0.000 0.000 0.279 297 V C 0.491 176.609 176.094 0.038 0.000 1.045 297 V CA -0.703 61.631 62.300 0.056 0.000 0.938 297 V CB 1.702 33.592 31.823 0.110 0.000 0.986 297 V HN 0.624 nan 8.190 nan 0.000 0.467 298 K N 3.883 124.302 120.400 0.031 0.000 2.416 298 K HA 0.455 4.775 4.320 0.000 0.000 0.283 298 K C 0.798 177.422 176.600 0.041 0.000 1.037 298 K CA 1.042 57.350 56.287 0.035 0.000 0.995 298 K CB 0.026 32.546 32.500 0.033 0.000 0.938 298 K HN 1.089 nan 8.250 nan 0.000 0.475 299 G N 2.504 111.326 108.800 0.037 0.000 2.553 299 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 299 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 299 G C -0.572 174.337 174.900 0.015 0.000 1.277 299 G CA -0.166 44.951 45.100 0.029 0.000 0.910 299 G HN 0.890 nan 8.290 nan 0.000 0.576 300 S N -1.349 114.354 115.700 0.004 0.000 2.632 300 S HA 0.733 5.203 4.470 0.000 0.000 0.271 300 S C -0.292 174.292 174.600 -0.028 0.000 1.260 300 S CA -0.116 58.075 58.200 -0.015 0.000 1.010 300 S CB 2.198 65.386 63.200 -0.020 0.000 0.965 300 S HN 1.647 nan 8.310 nan 0.000 0.534 301 V N 3.074 122.957 119.914 -0.051 0.000 2.686 301 V HA 0.476 4.596 4.120 0.000 0.000 0.306 301 V C -2.287 173.750 176.094 -0.095 0.000 1.065 301 V CA -1.937 60.316 62.300 -0.079 0.000 0.894 301 V CB 2.078 33.844 31.823 -0.094 0.000 1.004 301 V HN 0.909 nan 8.190 nan 0.000 0.424 302 P HA 0.344 nan 4.420 nan 0.000 0.267 302 P C 0.188 177.414 177.300 -0.123 0.000 1.200 302 P CA 0.990 64.022 63.100 -0.114 0.000 0.772 302 P CB 0.714 32.340 31.700 -0.123 0.000 0.855 303 G N 2.529 111.265 108.800 -0.108 0.000 2.663 303 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 303 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 303 G C -3.212 171.647 174.900 -0.067 0.000 1.288 303 G CA -0.687 44.356 45.100 -0.094 0.000 0.836 303 G HN 0.580 nan 8.290 nan 0.000 0.584 304 P HA 0.407 nan 4.420 nan 0.000 0.301 304 P C -0.750 176.537 177.300 -0.021 0.000 1.309 304 P CA -0.610 62.478 63.100 -0.020 0.000 0.782 304 P CB 0.923 32.630 31.700 0.011 0.000 1.282 305 D N 0.171 120.564 120.400 -0.011 0.000 2.414 305 D HA 0.048 4.688 4.640 0.000 0.000 0.242 305 D C 0.697 177.067 176.300 0.118 0.000 1.129 305 D CA 0.390 54.378 54.000 -0.020 0.000 0.885 305 D CB 0.360 41.168 40.800 0.013 0.000 1.198 305 D HN 0.425 nan 8.370 nan 0.000 0.437 306 K N -0.806 119.717 120.400 0.205 0.000 3.604 306 K HA -0.203 4.117 4.320 0.000 0.000 0.271 306 K C 0.611 177.385 176.600 0.291 0.000 1.180 306 K CA 0.827 57.306 56.287 0.320 0.000 1.017 306 K CB -0.707 31.927 32.500 0.223 0.000 1.292 306 K HN 0.360 nan 8.250 nan 0.000 0.501 307 R N 1.648 122.247 120.500 0.166 0.000 2.390 307 R HA 0.261 4.601 4.340 0.000 0.000 0.291 307 R C -0.396 175.929 176.300 0.041 0.000 1.070 307 R CA -0.409 55.758 56.100 0.112 0.000 1.014 307 R CB 0.507 30.814 30.300 0.011 0.000 1.007 307 R HN 0.125 nan 8.270 nan 0.000 0.466 308 L N 6.137 127.332 121.223 -0.048 0.000 2.433 308 L HA 0.140 4.481 4.340 0.000 0.000 0.275 308 L C -0.548 176.140 176.870 -0.303 0.000 1.128 308 L CA 0.036 54.660 54.840 -0.359 0.000 0.875 308 L CB 0.820 42.669 42.059 -0.350 0.000 1.171 308 L HN 0.396 nan 8.230 nan 0.000 0.463 309 V N 3.337 123.044 119.914 -0.345 0.000 2.881 309 V HA 0.729 4.849 4.120 0.000 0.000 0.316 309 V C -0.116 175.729 176.094 -0.415 0.000 1.070 309 V CA -0.966 61.111 62.300 -0.372 0.000 0.976 309 V CB 1.817 33.402 31.823 -0.396 0.000 1.038 309 V HN 0.789 nan 8.190 nan 0.000 0.446 310 R N 1.469 121.702 120.500 -0.444 0.000 2.740 310 R HA 0.673 5.013 4.340 0.000 0.000 0.282 310 R C -1.770 174.401 176.300 -0.216 0.000 0.969 310 R CA -0.415 55.549 56.100 -0.226 0.000 0.918 310 R CB 2.339 32.552 30.300 -0.146 0.000 1.175 310 R HN 0.754 nan 8.270 nan 0.000 0.464 311 F N 0.914 121.067 119.950 0.339 0.000 2.522 311 F HA 0.583 5.110 4.527 0.000 0.000 0.324 311 F C 0.556 176.582 175.800 0.376 0.000 1.077 311 F CA -0.733 57.423 58.000 0.259 0.000 0.944 311 F CB 1.665 40.639 39.000 -0.044 0.000 1.175 311 F HN 0.113 nan 8.300 nan 0.000 0.468 312 R N 2.371 123.126 120.500 0.425 0.000 2.566 312 R HA 0.417 4.757 4.340 0.000 0.000 0.271 312 R C -3.417 173.085 176.300 0.337 0.000 1.071 312 R CA -1.960 54.252 56.100 0.186 0.000 0.915 312 R CB 2.582 32.468 30.300 -0.691 0.000 1.228 312 R HN 0.248 nan 8.270 nan 0.000 0.449 313 P HA 0.068 nan 4.420 nan 0.000 0.267 313 P C -0.760 176.636 177.300 0.160 0.000 1.205 313 P CA 0.068 63.348 63.100 0.300 0.000 0.765 313 P CB 0.867 32.639 31.700 0.120 0.000 0.828 314 A N 3.778 126.704 122.820 0.176 0.000 2.572 314 A HA -0.014 4.306 4.320 0.000 0.000 0.256 314 A C 1.512 179.129 177.584 0.054 0.000 1.041 314 A CA 0.342 52.444 52.037 0.109 0.000 0.790 314 A CB -0.679 18.402 19.000 0.136 0.000 0.947 314 A HN 0.574 nan 8.150 nan 0.000 0.518 315 V N 1.390 121.314 119.914 0.017 0.000 2.871 315 V HA 0.044 4.164 4.120 0.000 0.000 0.256 315 V C 0.964 177.057 176.094 -0.001 0.000 1.082 315 V CA 1.498 63.798 62.300 0.001 0.000 1.105 315 V CB -1.030 30.777 31.823 -0.026 0.000 0.713 315 V HN 0.929 nan 8.190 nan 0.000 0.473 316 R N 0.096 120.594 120.500 -0.004 0.000 2.718 316 R HA 0.565 4.905 4.340 0.000 0.000 0.266 316 R C -3.326 172.950 176.300 -0.040 0.000 1.776 316 R CA -1.406 54.683 56.100 -0.018 0.000 1.567 316 R CB 0.391 30.679 30.300 -0.020 0.000 1.336 316 R HN 0.266 nan 8.270 nan 0.000 0.619 317 P HA 0.309 nan 4.420 nan 0.000 0.281 317 P C -0.333 176.881 177.300 -0.143 0.000 1.249 317 P CA -0.708 62.315 63.100 -0.128 0.000 0.810 317 P CB 1.035 32.685 31.700 -0.082 0.000 1.008 318 N N -0.165 118.399 118.700 -0.226 0.000 2.499 318 N HA 0.046 4.786 4.740 0.000 0.000 0.182 318 N C -0.171 175.250 175.510 -0.148 0.000 1.034 318 N CA 0.810 53.766 53.050 -0.157 0.000 0.882 318 N CB 0.154 38.555 38.487 -0.144 0.000 1.125 318 N HN 0.471 nan 8.380 nan 0.000 0.436 319 D N 1.018 121.271 120.400 -0.245 0.000 2.277 319 D HA 0.163 4.803 4.640 0.000 0.000 0.250 319 D C 0.052 176.338 176.300 -0.023 0.000 1.032 319 D CA -0.243 53.685 54.000 -0.121 0.000 0.947 319 D CB 1.358 42.108 40.800 -0.084 0.000 1.159 319 D HN -0.111 nan 8.370 nan 0.000 0.460 320 Q N 0.685 120.521 119.800 0.059 0.000 2.293 320 Q HA 0.305 4.645 4.340 0.000 0.000 0.251 320 Q C -2.465 173.641 176.000 0.176 0.000 0.930 320 Q CA -1.251 54.607 55.803 0.092 0.000 0.893 320 Q CB 0.793 29.566 28.738 0.058 0.000 1.215 320 Q HN 0.018 nan 8.270 nan 0.000 0.425 321 P HA 0.115 nan 4.420 nan 0.000 0.267 321 P C -1.240 176.108 177.300 0.080 0.000 1.205 321 P CA 0.183 63.372 63.100 0.149 0.000 0.765 321 P CB 0.597 32.359 31.700 0.103 0.000 0.828 322 R N 3.068 123.597 120.500 0.049 0.000 2.396 322 R HA 0.320 4.661 4.340 0.000 0.000 0.292 322 R C -0.247 176.043 176.300 -0.017 0.000 1.240 322 R CA -0.414 55.698 56.100 0.021 0.000 1.270 322 R CB 0.121 30.440 30.300 0.031 0.000 1.108 322 R HN 0.444 nan 8.270 nan 0.000 0.573 323 L N 2.170 123.386 121.223 -0.012 0.000 2.506 323 L HA 0.034 4.374 4.340 0.000 0.000 0.281 323 L C 0.037 176.891 176.870 -0.026 0.000 1.228 323 L CA 0.123 54.949 54.840 -0.024 0.000 0.850 323 L CB 0.173 42.223 42.059 -0.015 0.000 1.110 323 L HN 0.656 nan 8.230 nan 0.000 0.496 324 D N 0.933 121.312 120.400 -0.035 0.000 3.218 324 D HA -0.139 4.501 4.640 0.000 0.000 0.213 324 D C -2.373 173.913 176.300 -0.023 0.000 1.192 324 D CA 0.041 54.021 54.000 -0.032 0.000 0.940 324 D CB -0.882 39.902 40.800 -0.027 0.000 0.841 324 D HN 0.323 nan 8.370 nan 0.000 0.391 325 P HA 0.080 nan 4.420 nan 0.000 0.275 325 P C -0.237 177.061 177.300 -0.003 0.000 1.228 325 P CA -0.325 62.767 63.100 -0.014 0.000 0.786 325 P CB 0.691 32.379 31.700 -0.021 0.000 0.927 326 E N 1.867 122.071 120.200 0.007 0.000 2.104 326 E HA 0.166 4.516 4.350 0.000 0.000 0.278 326 E C -0.882 175.733 176.600 0.024 0.000 1.127 326 E CA -0.408 56.000 56.400 0.015 0.000 0.897 326 E CB 0.269 29.979 29.700 0.017 0.000 1.043 326 E HN 0.134 nan 8.360 nan 0.000 0.410 327 V N 6.884 126.814 119.914 0.025 0.000 2.353 327 V HA 0.172 4.292 4.120 0.000 0.000 0.264 327 V C 1.282 177.407 176.094 0.051 0.000 1.049 327 V CA -0.244 62.077 62.300 0.035 0.000 0.896 327 V CB 0.858 32.696 31.823 0.025 0.000 1.025 327 V HN 0.719 nan 8.190 nan 0.000 0.475 328 R N 2.736 123.281 120.500 0.075 0.000 2.127 328 R HA 0.130 4.470 4.340 0.000 0.000 0.217 328 R C -0.222 176.187 176.300 0.182 0.000 1.074 328 R CA 0.769 56.930 56.100 0.102 0.000 0.991 328 R CB 0.376 30.730 30.300 0.090 0.000 0.895 328 R HN 0.640 nan 8.270 nan 0.000 0.450 329 Y N -0.472 119.834 120.300 0.011 0.000 2.482 329 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 329 Y C -1.583 174.308 175.900 -0.016 0.000 1.091 329 Y CA -1.262 56.837 58.100 -0.001 0.000 1.027 329 Y CB 1.660 40.120 38.460 0.001 0.000 1.306 329 Y HN -0.371 nan 8.280 nan 0.000 0.446 330 V N 4.490 123.922 119.914 -0.803 0.000 2.487 330 V HA 0.405 4.525 4.120 0.000 0.000 0.298 330 V C -0.121 175.282 176.094 -1.152 0.000 1.028 330 V CA -0.872 61.020 62.300 -0.679 0.000 0.860 330 V CB 1.658 33.272 31.823 -0.350 0.000 0.991 330 V HN 0.814 nan 8.190 nan 0.000 0.427 331 S N 3.501 118.686 115.700 -0.858 0.000 2.531 331 S HA 0.253 4.723 4.470 0.000 0.000 0.279 331 S C 0.825 175.176 174.600 -0.414 0.000 1.305 331 S CA -0.338 57.453 58.200 -0.681 0.000 1.058 331 S CB 0.118 62.821 63.200 -0.828 0.000 0.899 331 S HN 0.784 nan 8.310 nan 0.000 0.493 332 N N 2.750 121.290 118.700 -0.268 0.000 2.170 332 N HA 0.074 4.814 4.740 0.000 0.000 0.222 332 N C -0.144 175.277 175.510 -0.147 0.000 1.218 332 N CA -0.154 52.774 53.050 -0.202 0.000 0.889 332 N CB 0.518 38.916 38.487 -0.148 0.000 1.083 332 N HN 0.704 nan 8.380 nan 0.000 0.520 333 E N 1.302 121.440 120.200 -0.104 0.000 2.415 333 E HA 0.022 4.372 4.350 0.000 0.000 0.262 333 E C -0.154 176.393 176.600 -0.088 0.000 1.038 333 E CA 0.099 56.467 56.400 -0.053 0.000 0.921 333 E CB 0.775 30.484 29.700 0.015 0.000 0.950 333 E HN -0.059 nan 8.360 nan 0.000 0.438 334 S N 2.797 118.456 115.700 -0.068 0.000 2.546 334 S HA -0.019 4.451 4.470 0.000 0.000 0.290 334 S C 0.723 175.293 174.600 -0.051 0.000 1.290 334 S CA -0.392 57.763 58.200 -0.077 0.000 1.069 334 S CB 0.234 63.406 63.200 -0.047 0.000 0.846 334 S HN 0.484 nan 8.310 nan 0.000 0.495 335 N N 3.195 121.856 118.700 -0.065 0.000 2.521 335 N HA 0.042 4.782 4.740 0.000 0.000 0.188 335 N C -0.206 175.308 175.510 0.006 0.000 1.146 335 N CA 0.494 53.535 53.050 -0.014 0.000 0.893 335 N CB 0.120 38.610 38.487 0.005 0.000 0.975 335 N HN 0.672 nan 8.380 nan 0.000 0.451 336 Q N -0.150 119.647 119.800 -0.005 0.000 2.314 336 Q HA 0.600 4.940 4.340 0.000 0.000 0.259 336 Q C 0.270 176.272 176.000 0.003 0.000 0.951 336 Q CA -0.578 55.227 55.803 0.003 0.000 0.909 336 Q CB 1.840 30.577 28.738 -0.001 0.000 1.236 336 Q HN 0.190 nan 8.270 nan 0.000 0.444 337 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925