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 1vq7_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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.409 120.206 119.800 -0.005 0.000 2.630 2 Q HA -0.123 4.217 4.340 0.000 0.000 0.210 2 Q C -2.110 173.887 176.000 -0.005 0.000 1.400 2 Q CA 0.495 56.294 55.803 -0.006 0.000 0.668 2 Q CB -0.731 28.001 28.738 -0.009 0.000 0.781 2 Q HN 0.295 nan 8.270 nan 0.000 0.311 3 P HA 0.075 nan 4.420 nan 0.000 0.267 3 P C -0.102 177.197 177.300 -0.002 0.000 1.200 3 P CA 0.095 63.194 63.100 -0.001 0.000 0.772 3 P CB 0.711 32.412 31.700 0.001 0.000 0.855 4 S N 1.887 117.587 115.700 -0.001 0.000 2.634 4 S HA 0.504 4.974 4.470 0.000 0.000 0.261 4 S C 0.109 174.710 174.600 0.001 0.000 1.271 4 S CA -0.253 57.946 58.200 -0.001 0.000 0.985 4 S CB 0.250 63.450 63.200 -0.000 0.000 0.968 4 S HN 0.531 nan 8.310 nan 0.000 0.568 5 R N 1.115 121.616 120.500 0.002 0.000 3.513 5 R HA 0.207 4.547 4.340 0.000 0.000 0.243 5 R C -3.391 172.912 176.300 0.006 0.000 1.033 5 R CA -0.997 55.106 56.100 0.005 0.000 1.083 5 R CB -0.072 30.231 30.300 0.005 0.000 1.246 5 R HN 0.478 nan 8.270 nan 0.000 0.526 6 P HA 0.149 nan 4.420 nan 0.000 0.268 6 P C -0.732 176.578 177.300 0.017 0.000 1.208 6 P CA -0.321 62.788 63.100 0.016 0.000 0.777 6 P CB 0.412 32.126 31.700 0.024 0.000 0.875 7 R N 1.057 121.566 120.500 0.015 0.000 2.827 7 R HA 0.256 4.596 4.340 0.000 0.000 0.269 7 R C -0.182 176.140 176.300 0.036 0.000 1.048 7 R CA -0.115 55.990 56.100 0.008 0.000 1.173 7 R CB -0.128 30.166 30.300 -0.010 0.000 1.070 7 R HN 0.137 nan 8.270 nan 0.000 0.498 8 K N 1.577 121.998 120.400 0.034 0.000 2.292 8 K HA 0.340 4.660 4.320 0.000 0.000 0.290 8 K C 0.358 177.092 176.600 0.223 0.000 1.083 8 K CA 0.710 57.057 56.287 0.101 0.000 0.918 8 K CB 0.436 32.990 32.500 0.091 0.000 1.089 8 K HN 0.924 nan 8.250 nan 0.000 0.473 9 G N 1.535 110.479 108.800 0.240 0.000 2.781 9 G HA2 -0.231 3.729 3.960 0.000 0.000 0.683 9 G HA3 -0.231 3.729 3.960 0.000 0.000 0.683 9 G C -0.510 174.585 174.900 0.325 0.000 1.390 9 G CA -0.374 44.931 45.100 0.342 0.000 0.850 9 G HN 0.552 nan 8.290 nan 0.000 0.557 10 S N -1.057 114.837 115.700 0.323 0.000 2.585 10 S HA 0.596 5.066 4.470 0.000 0.000 0.277 10 S C 0.933 175.779 174.600 0.410 0.000 1.241 10 S CA -0.659 57.738 58.200 0.328 0.000 1.041 10 S CB 1.159 64.599 63.200 0.401 0.000 0.987 10 S HN 1.014 nan 8.310 nan 0.000 0.512 11 L N 4.613 125.992 121.223 0.260 0.000 2.653 11 L HA 0.388 4.728 4.340 0.000 0.000 0.231 11 L C 1.871 178.820 176.870 0.131 0.000 1.153 11 L CA 0.609 55.572 54.840 0.205 0.000 0.933 11 L CB -0.292 41.823 42.059 0.092 0.000 1.175 11 L HN 0.932 nan 8.230 nan 0.000 0.473 12 G N -2.092 106.776 108.800 0.114 0.000 2.986 12 G HA2 -0.034 3.926 3.960 0.000 0.000 0.213 12 G HA3 -0.034 3.926 3.960 0.000 0.000 0.213 12 G C 0.444 175.124 174.900 -0.366 0.000 1.156 12 G CA 0.015 45.018 45.100 -0.161 0.000 0.763 12 G HN 0.244 nan 8.290 nan 0.000 0.547 13 F N 1.268 121.209 119.950 -0.015 0.000 2.893 13 F HA 0.571 5.098 4.527 0.000 0.000 0.340 13 F C 0.944 176.683 175.800 -0.101 0.000 1.300 13 F CA -0.885 57.069 58.000 -0.077 0.000 1.227 13 F CB 1.096 40.014 39.000 -0.136 0.000 1.044 13 F HN 0.111 nan 8.300 nan 0.000 0.512 14 G N -0.101 108.747 108.800 0.080 0.000 2.921 14 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 14 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 14 G C -2.579 172.354 174.900 0.055 0.000 1.370 14 G CA -1.142 43.999 45.100 0.069 0.000 0.847 14 G HN -0.041 nan 8.290 nan 0.000 0.532 15 P HA 0.269 nan 4.420 nan 0.000 0.267 15 P C -0.508 176.843 177.300 0.084 0.000 1.200 15 P CA -0.334 62.827 63.100 0.101 0.000 0.772 15 P CB 0.980 32.737 31.700 0.096 0.000 0.855 16 R N 1.581 122.130 120.500 0.083 0.000 4.559 16 R HA 0.063 4.403 4.340 0.000 0.000 0.177 16 R C 0.808 177.266 176.300 0.264 0.000 1.875 16 R CA 0.142 56.239 56.100 -0.005 0.000 1.509 16 R CB -0.643 29.603 30.300 -0.091 0.000 1.395 16 R HN 0.483 nan 8.270 nan 0.000 0.830 17 K N -0.623 119.941 120.400 0.274 0.000 2.245 17 K HA 0.453 4.773 4.320 0.000 0.000 0.234 17 K C -0.443 176.290 176.600 0.221 0.000 1.021 17 K CA -1.023 55.399 56.287 0.224 0.000 0.898 17 K CB 1.392 33.977 32.500 0.141 0.000 1.163 17 K HN -0.030 nan 8.250 nan 0.000 0.459 18 R N 0.794 121.364 120.500 0.117 0.000 2.623 18 R HA 0.006 4.346 4.340 0.000 0.000 0.271 18 R C 0.138 176.530 176.300 0.153 0.000 1.043 18 R CA 0.060 56.239 56.100 0.131 0.000 1.083 18 R CB 0.740 31.107 30.300 0.112 0.000 0.974 18 R HN 0.639 nan 8.270 nan 0.000 0.436 19 S N 0.913 116.695 115.700 0.137 0.000 2.562 19 S HA -0.021 4.449 4.470 0.000 0.000 0.281 19 S C 1.101 175.746 174.600 0.076 0.000 1.333 19 S CA -0.338 57.864 58.200 0.003 0.000 1.052 19 S CB 1.068 64.097 63.200 -0.285 0.000 0.884 19 S HN 0.609 nan 8.310 nan 0.000 0.506 20 T N 3.454 118.030 114.554 0.036 0.000 2.942 20 T HA 0.108 4.458 4.350 0.000 0.000 0.265 20 T C 0.164 174.886 174.700 0.036 0.000 1.062 20 T CA 0.761 62.889 62.100 0.047 0.000 1.139 20 T CB 0.019 68.906 68.868 0.033 0.000 0.883 20 T HN 0.528 nan 8.240 nan 0.000 0.468 21 S N 0.460 116.155 115.700 -0.008 0.000 2.532 21 S HA 0.307 4.777 4.470 0.000 0.000 0.299 21 S C 0.530 175.084 174.600 -0.077 0.000 1.105 21 S CA -0.738 57.452 58.200 -0.017 0.000 1.018 21 S CB 2.534 65.718 63.200 -0.027 0.000 1.021 21 S HN 0.327 nan 8.310 nan 0.000 0.483 22 E N 1.899 122.078 120.200 -0.034 0.000 2.358 22 E HA -0.022 4.328 4.350 0.000 0.000 0.195 22 E C -0.152 176.378 176.600 -0.117 0.000 1.010 22 E CA 0.629 56.975 56.400 -0.091 0.000 0.856 22 E CB 0.310 30.044 29.700 0.056 0.000 0.795 22 E HN 0.490 nan 8.360 nan 0.000 0.504 23 T N 3.093 117.597 114.554 -0.083 0.000 2.743 23 T HA 0.256 4.606 4.350 0.000 0.000 0.293 23 T C -2.499 172.110 174.700 -0.152 0.000 0.945 23 T CA -1.573 60.464 62.100 -0.105 0.000 1.030 23 T CB 1.525 70.363 68.868 -0.050 0.000 0.912 23 T HN 0.029 nan 8.240 nan 0.000 0.483 24 P HA 0.205 nan 4.420 nan 0.000 0.270 24 P C -0.445 176.672 177.300 -0.305 0.000 1.223 24 P CA -0.416 62.498 63.100 -0.310 0.000 0.785 24 P CB 0.507 31.937 31.700 -0.451 0.000 0.923 25 R N 2.257 122.578 120.500 -0.298 0.000 2.576 25 R HA 0.315 4.655 4.340 0.000 0.000 0.283 25 R C -0.504 175.671 176.300 -0.208 0.000 1.493 25 R CA -0.587 55.400 56.100 -0.189 0.000 1.170 25 R CB -0.335 29.927 30.300 -0.064 0.000 1.189 25 R HN 0.460 nan 8.270 nan 0.000 0.542 26 F N 1.904 121.729 119.950 -0.208 0.000 2.642 26 F HA -0.143 4.384 4.527 0.000 0.000 0.371 26 F C 1.864 177.430 175.800 -0.391 0.000 1.120 26 F CA 0.756 58.508 58.000 -0.413 0.000 1.331 26 F CB 0.549 39.025 39.000 -0.872 0.000 1.044 26 F HN 0.528 nan 8.300 nan 0.000 0.594 27 N N -0.653 117.970 118.700 -0.129 0.000 2.200 27 N HA 0.210 4.950 4.740 0.000 0.000 0.224 27 N C -0.794 174.603 175.510 -0.188 0.000 1.179 27 N CA -0.269 52.706 53.050 -0.126 0.000 0.877 27 N CB 0.643 39.091 38.487 -0.065 0.000 1.072 27 N HN 0.318 nan 8.380 nan 0.000 0.519 28 S N -0.161 115.312 115.700 -0.379 0.000 2.533 28 S HA 0.425 4.895 4.470 0.000 0.000 0.271 28 S C -1.950 172.297 174.600 -0.588 0.000 1.143 28 S CA -0.704 57.300 58.200 -0.326 0.000 0.891 28 S CB 0.977 64.073 63.200 -0.174 0.000 1.105 28 S HN 0.334 nan 8.310 nan 0.000 0.468 29 W N 1.652 122.915 121.300 -0.063 0.000 2.844 29 W HA 0.530 5.190 4.660 0.000 0.000 0.340 29 W C -2.508 173.962 176.519 -0.081 0.000 1.093 29 W CA -1.892 55.395 57.345 -0.097 0.000 1.212 29 W CB 0.338 29.756 29.460 -0.070 0.000 1.422 29 W HN 0.430 nan 8.180 nan 0.000 0.515 30 P HA 0.003 nan 4.420 nan 0.000 0.271 30 P C -0.170 177.172 177.300 0.070 0.000 1.233 30 P CA -0.024 63.125 63.100 0.082 0.000 0.795 30 P CB 0.410 32.146 31.700 0.060 0.000 0.936 31 S N -0.535 115.184 115.700 0.031 0.000 2.610 31 S HA 0.242 4.712 4.470 0.000 0.000 0.273 31 S C -0.341 174.259 174.600 -0.001 0.000 1.274 31 S CA -0.857 57.353 58.200 0.017 0.000 1.023 31 S CB 0.421 63.626 63.200 0.008 0.000 0.962 31 S HN 0.264 nan 8.310 nan 0.000 0.523 32 D N 2.434 122.828 120.400 -0.009 0.000 2.342 32 D HA 0.266 4.906 4.640 0.000 0.000 0.260 32 D C 0.005 176.290 176.300 -0.025 0.000 1.278 32 D CA 0.242 54.228 54.000 -0.024 0.000 0.910 32 D CB 0.571 41.355 40.800 -0.026 0.000 1.079 32 D HN 0.528 nan 8.370 nan 0.000 0.496 33 D N 1.092 121.472 120.400 -0.033 0.000 3.361 33 D HA 0.144 4.784 4.640 0.000 0.000 0.202 33 D C 1.624 177.897 176.300 -0.044 0.000 1.208 33 D CA -0.278 53.702 54.000 -0.034 0.000 1.397 33 D CB -0.048 40.733 40.800 -0.030 0.000 0.948 33 D HN 0.332 nan 8.370 nan 0.000 0.167 34 G N 0.670 109.439 108.800 -0.051 0.000 2.203 34 G HA2 -0.177 3.783 3.960 0.000 0.000 0.178 34 G HA3 -0.177 3.783 3.960 0.000 0.000 0.178 34 G C 0.280 175.134 174.900 -0.076 0.000 1.480 34 G CA 0.645 45.708 45.100 -0.061 0.000 0.966 34 G HN 0.327 nan 8.290 nan 0.000 0.424 35 Q N 0.324 120.063 119.800 -0.100 0.000 2.248 35 Q HA 0.381 4.721 4.340 0.000 0.000 0.263 35 Q C -2.533 173.368 176.000 -0.164 0.000 1.007 35 Q CA -1.893 53.828 55.803 -0.136 0.000 0.877 35 Q CB 1.596 30.236 28.738 -0.162 0.000 1.315 35 Q HN 0.162 nan 8.270 nan 0.000 0.454 36 P HA 0.084 nan 4.420 nan 0.000 0.265 36 P C -0.711 176.475 177.300 -0.190 0.000 1.187 36 P CA 0.382 63.384 63.100 -0.162 0.000 0.766 36 P CB 0.420 32.024 31.700 -0.160 0.000 0.820 37 G N 0.754 109.580 108.800 0.043 0.000 2.596 37 G HA2 0.317 4.277 3.960 0.000 0.000 0.296 37 G HA3 0.317 4.277 3.960 0.000 0.000 0.296 37 G C -1.320 173.587 174.900 0.011 0.000 1.513 37 G CA -0.605 44.557 45.100 0.104 0.000 0.851 37 G HN 0.322 nan 8.290 nan 0.000 0.548 38 V N 1.281 121.186 119.914 -0.015 0.000 2.599 38 V HA 0.064 4.184 4.120 0.000 0.000 0.300 38 V C 1.013 177.084 176.094 -0.038 0.000 1.034 38 V CA 0.632 62.887 62.300 -0.074 0.000 1.115 38 V CB 1.185 32.953 31.823 -0.091 0.000 0.934 38 V HN 0.766 nan 8.190 nan 0.000 0.485 39 Q N 3.380 123.143 119.800 -0.062 0.000 2.297 39 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 39 Q C 0.601 176.760 176.000 0.265 0.000 0.904 39 Q CA 0.097 55.919 55.803 0.031 0.000 0.969 39 Q CB 0.709 29.458 28.738 0.018 0.000 1.115 39 Q HN 0.977 nan 8.270 nan 0.000 0.433 40 G N -0.110 108.906 108.800 0.359 0.000 2.368 40 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 40 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 40 G C -2.115 173.234 174.900 0.748 0.000 1.467 40 G CA -0.538 44.937 45.100 0.624 0.000 0.804 40 G HN 0.091 nan 8.290 nan 0.000 0.535 41 F N -0.581 119.691 119.950 0.537 0.000 3.052 41 F HA 0.861 5.388 4.527 0.000 0.000 0.323 41 F C -0.675 175.375 175.800 0.416 0.000 1.178 41 F CA 0.157 58.400 58.000 0.405 0.000 0.892 41 F CB 1.539 40.725 39.000 0.311 0.000 1.416 41 F HN 1.393 nan 8.300 nan 0.000 0.488 42 A N 0.382 123.153 122.820 -0.081 0.000 2.610 42 A HA 0.896 5.216 4.320 0.000 0.000 0.291 42 A C -1.099 176.468 177.584 -0.028 0.000 1.086 42 A CA -0.081 51.964 52.037 0.013 0.000 0.677 42 A CB 1.361 20.252 19.000 -0.182 0.000 1.278 42 A HN 1.731 nan 8.150 nan 0.000 0.414 43 G N -1.332 107.437 108.800 -0.051 0.000 2.634 43 G HA2 0.595 4.555 3.960 0.000 0.000 0.309 43 G HA3 0.595 4.555 3.960 0.000 0.000 0.309 43 G C -2.237 172.436 174.900 -0.378 0.000 1.299 43 G CA -0.417 44.664 45.100 -0.033 0.000 0.798 43 G HN 0.753 nan 8.290 nan 0.000 0.490 44 Y N 0.440 120.793 120.300 0.089 0.000 2.361 44 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 44 Y C 0.526 176.406 175.900 -0.032 0.000 0.965 44 Y CA -0.799 57.333 58.100 0.053 0.000 1.091 44 Y CB 2.307 40.841 38.460 0.124 0.000 1.182 44 Y HN 0.542 nan 8.280 nan 0.000 0.450 45 K N 1.591 121.990 120.400 -0.002 0.000 2.485 45 K HA 0.364 4.684 4.320 0.000 0.000 0.277 45 K C 0.302 176.615 176.600 -0.479 0.000 0.990 45 K CA 0.840 57.020 56.287 -0.179 0.000 0.994 45 K CB 0.598 33.008 32.500 -0.150 0.000 0.906 45 K HN 0.918 nan 8.250 nan 0.000 0.488 46 A N 3.026 125.381 122.820 -0.775 0.000 1.977 46 A HA 0.435 4.755 4.320 0.000 0.000 0.197 46 A C 0.587 177.488 177.584 -1.139 0.000 1.554 46 A CA 0.813 51.921 52.037 -1.550 0.000 1.037 46 A CB 0.493 18.637 19.000 -1.427 0.000 1.083 46 A HN 0.910 nan 8.150 nan 0.000 0.471 47 G N -1.408 106.843 108.800 -0.914 0.000 2.351 47 G HA2 0.427 4.387 3.960 0.000 0.000 0.279 47 G HA3 0.427 4.387 3.960 0.000 0.000 0.279 47 G C -1.359 173.263 174.900 -0.463 0.000 1.297 47 G CA -0.392 44.318 45.100 -0.650 0.000 0.886 47 G HN 0.263 nan 8.290 nan 0.000 0.493 48 M N 0.404 119.905 119.600 -0.166 0.000 2.550 48 M HA 0.713 5.193 4.480 0.000 0.000 0.292 48 M C -0.256 176.126 176.300 0.136 0.000 1.221 48 M CA -0.668 54.616 55.300 -0.028 0.000 0.873 48 M CB 2.888 35.481 32.600 -0.011 0.000 1.727 48 M HN 1.059 nan 8.290 nan 0.000 0.459 49 T N -2.548 112.077 114.554 0.119 0.000 2.739 49 T HA 0.603 4.953 4.350 0.000 0.000 0.303 49 T C -1.335 173.458 174.700 0.156 0.000 1.389 49 T CA -1.053 61.141 62.100 0.157 0.000 1.001 49 T CB 1.561 70.475 68.868 0.076 0.000 1.436 49 T HN 0.785 nan 8.240 nan 0.000 0.500 50 H N -0.904 118.157 119.070 -0.015 0.000 2.621 50 H HA 0.836 5.392 4.556 0.000 0.000 0.360 50 H C -1.353 173.943 175.328 -0.053 0.000 1.163 50 H CA -1.454 54.586 56.048 -0.014 0.000 1.194 50 H CB 1.513 31.282 29.762 0.013 0.000 1.649 50 H HN 0.691 nan 8.280 nan 0.000 0.532 51 V N 3.004 122.900 119.914 -0.030 0.000 2.524 51 V HA 0.282 4.402 4.120 0.000 0.000 0.297 51 V C -0.745 175.361 176.094 0.020 0.000 1.035 51 V CA -0.691 61.546 62.300 -0.106 0.000 0.867 51 V CB 1.258 33.032 31.823 -0.082 0.000 1.004 51 V HN 0.676 nan 8.190 nan 0.000 0.426 52 V N 8.012 127.969 119.914 0.072 0.000 2.599 52 V HA 0.255 4.375 4.120 0.000 0.000 0.300 52 V C 0.200 176.346 176.094 0.087 0.000 1.034 52 V CA 0.382 62.757 62.300 0.126 0.000 1.115 52 V CB 0.899 32.835 31.823 0.188 0.000 0.934 52 V HN 0.704 nan 8.190 nan 0.000 0.485 53 L N 4.636 125.902 121.223 0.072 0.000 2.303 53 L HA 0.613 4.953 4.340 0.000 0.000 0.256 53 L C -0.299 176.600 176.870 0.048 0.000 1.034 53 L CA -0.462 54.411 54.840 0.054 0.000 0.832 53 L CB 2.266 44.352 42.059 0.045 0.000 1.403 53 L HN 0.360 nan 8.230 nan 0.000 0.419 54 V N 2.076 122.013 119.914 0.038 0.000 2.364 54 V HA 0.278 4.398 4.120 0.000 0.000 0.272 54 V C 0.346 176.458 176.094 0.030 0.000 1.036 54 V CA -0.917 61.403 62.300 0.033 0.000 0.880 54 V CB 1.005 32.844 31.823 0.026 0.000 0.991 54 V HN 0.704 nan 8.190 nan 0.000 0.460 55 N N 4.373 123.092 118.700 0.032 0.000 2.347 55 N HA -0.124 4.616 4.740 0.000 0.000 0.278 55 N C 0.920 176.446 175.510 0.028 0.000 1.367 55 N CA 0.516 53.585 53.050 0.032 0.000 0.898 55 N CB 0.499 39.004 38.487 0.030 0.000 1.203 55 N HN 0.821 nan 8.380 nan 0.000 0.491 56 D N 2.698 123.116 120.400 0.029 0.000 2.249 56 D HA -0.114 4.526 4.640 0.000 0.000 0.205 56 D C -0.070 176.248 176.300 0.030 0.000 0.962 56 D CA 0.277 54.292 54.000 0.025 0.000 0.860 56 D CB 0.239 41.051 40.800 0.020 0.000 0.955 56 D HN 0.678 nan 8.370 nan 0.000 0.505 57 E N 1.708 121.931 120.200 0.038 0.000 2.498 57 E HA -0.029 4.321 4.350 0.000 0.000 0.252 57 E C -1.481 175.138 176.600 0.032 0.000 1.025 57 E CA -1.215 55.210 56.400 0.042 0.000 0.938 57 E CB 1.308 31.037 29.700 0.047 0.000 0.947 57 E HN 0.126 nan 8.360 nan 0.000 0.478 58 P HA -0.158 nan 4.420 nan 0.000 0.218 58 P C 0.335 177.648 177.300 0.021 0.000 1.149 58 P CA 1.098 64.212 63.100 0.024 0.000 0.817 58 P CB 0.293 32.007 31.700 0.023 0.000 0.785 59 N N -0.452 118.262 118.700 0.024 0.000 2.398 59 N HA 0.005 4.745 4.740 0.000 0.000 0.188 59 N C 0.579 176.101 175.510 0.020 0.000 1.122 59 N CA 0.304 53.366 53.050 0.020 0.000 0.866 59 N CB 0.071 38.569 38.487 0.020 0.000 0.970 59 N HN 0.103 nan 8.380 nan 0.000 0.462 60 S N 1.143 116.857 115.700 0.023 0.000 2.513 60 S HA 0.283 4.753 4.470 0.000 0.000 0.276 60 S C -1.621 172.991 174.600 0.020 0.000 1.254 60 S CA -1.502 56.712 58.200 0.023 0.000 1.053 60 S CB 1.474 64.690 63.200 0.027 0.000 0.958 60 S HN -0.081 nan 8.310 nan 0.000 0.491 61 P HA 0.000 nan 4.420 nan 0.000 0.221 61 P C 0.530 177.840 177.300 0.016 0.000 1.145 61 P CA 0.962 64.071 63.100 0.015 0.000 0.795 61 P CB 0.127 31.836 31.700 0.014 0.000 0.775 62 R N -0.190 120.321 120.500 0.019 0.000 2.393 62 R HA 0.080 4.420 4.340 0.000 0.000 0.244 62 R C 0.484 176.797 176.300 0.022 0.000 0.920 62 R CA -0.151 55.961 56.100 0.020 0.000 1.076 62 R CB -0.194 30.120 30.300 0.023 0.000 1.119 62 R HN 0.407 nan 8.270 nan 0.000 0.524 63 E N 0.605 120.817 120.200 0.021 0.000 2.558 63 E HA -0.018 4.332 4.350 0.000 0.000 0.255 63 E C 0.680 177.291 176.600 0.019 0.000 0.968 63 E CA 0.844 57.257 56.400 0.021 0.000 0.939 63 E CB 0.307 30.020 29.700 0.020 0.000 0.921 63 E HN 0.272 nan 8.360 nan 0.000 0.477 64 G N 3.468 112.280 108.800 0.020 0.000 2.232 64 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 64 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 64 G C 0.272 175.183 174.900 0.020 0.000 0.996 64 G CA 0.155 45.266 45.100 0.018 0.000 0.626 64 G HN 0.518 nan 8.290 nan 0.000 0.509 65 M N 1.031 120.644 119.600 0.022 0.000 2.283 65 M HA 0.438 4.918 4.480 0.000 0.000 0.314 65 M C 0.708 177.025 176.300 0.029 0.000 1.153 65 M CA -0.627 54.687 55.300 0.023 0.000 1.084 65 M CB 0.518 33.131 32.600 0.022 0.000 1.468 65 M HN 0.063 nan 8.290 nan 0.000 0.474 66 E N 1.545 121.764 120.200 0.031 0.000 2.435 66 E HA 0.134 4.484 4.350 0.000 0.000 0.256 66 E C -0.793 175.834 176.600 0.046 0.000 1.245 66 E CA 0.307 56.731 56.400 0.040 0.000 0.989 66 E CB 0.590 30.314 29.700 0.040 0.000 0.983 66 E HN 0.524 nan 8.360 nan 0.000 0.480 67 E N -0.335 119.900 120.200 0.059 0.000 3.287 67 E HA 0.082 4.432 4.350 0.000 0.000 0.355 67 E C -1.664 174.985 176.600 0.081 0.000 1.027 67 E CA -0.120 56.317 56.400 0.061 0.000 0.840 67 E CB 0.808 30.539 29.700 0.052 0.000 1.273 67 E HN 0.268 nan 8.360 nan 0.000 0.458 68 T N 2.396 117.005 114.554 0.093 0.000 2.832 68 T HA 0.411 4.761 4.350 0.000 0.000 0.296 68 T C -0.395 174.367 174.700 0.104 0.000 0.968 68 T CA -0.290 61.888 62.100 0.129 0.000 1.107 68 T CB 0.983 69.940 68.868 0.148 0.000 0.916 68 T HN 0.165 nan 8.240 nan 0.000 0.517 69 V N 6.314 126.297 119.914 0.115 0.000 2.638 69 V HA 0.391 4.511 4.120 0.000 0.000 0.306 69 V C -2.401 173.754 176.094 0.103 0.000 1.052 69 V CA -2.287 60.066 62.300 0.088 0.000 0.885 69 V CB 2.225 34.089 31.823 0.068 0.000 0.999 69 V HN 0.663 nan 8.190 nan 0.000 0.424 70 P HA 0.380 nan 4.420 nan 0.000 0.275 70 P C -1.174 176.159 177.300 0.056 0.000 1.227 70 P CA -0.083 63.061 63.100 0.074 0.000 0.781 70 P CB 0.953 32.679 31.700 0.042 0.000 0.906 71 V N 2.957 122.900 119.914 0.048 0.000 2.808 71 V HA 0.318 4.438 4.120 0.000 0.000 0.308 71 V C -0.275 175.813 176.094 -0.009 0.000 1.099 71 V CA -0.381 61.933 62.300 0.023 0.000 0.920 71 V CB 2.571 34.406 31.823 0.019 0.000 1.014 71 V HN 0.404 nan 8.190 nan 0.000 0.425 72 T N 4.049 118.587 114.554 -0.027 0.000 2.743 72 T HA 0.442 4.792 4.350 0.000 0.000 0.292 72 T C -0.178 174.461 174.700 -0.101 0.000 0.972 72 T CA -0.227 61.823 62.100 -0.084 0.000 0.967 72 T CB 1.197 70.020 68.868 -0.074 0.000 0.926 72 T HN 0.368 nan 8.240 nan 0.000 0.459 73 V N 6.013 125.799 119.914 -0.214 0.000 2.488 73 V HA 0.375 4.495 4.120 0.000 0.000 0.277 73 V C 0.190 176.152 176.094 -0.219 0.000 1.046 73 V CA -0.275 61.891 62.300 -0.223 0.000 0.986 73 V CB 0.462 32.064 31.823 -0.369 0.000 0.989 73 V HN 0.766 nan 8.190 nan 0.000 0.475 74 I N 4.283 124.832 120.570 -0.035 0.000 2.468 74 I HA 0.331 4.501 4.170 0.000 0.000 0.285 74 I C 0.134 176.340 176.117 0.148 0.000 1.039 74 I CA -0.495 60.827 61.300 0.037 0.000 1.074 74 I CB 1.888 39.988 38.000 0.167 0.000 1.228 74 I HN 0.608 nan 8.210 nan 0.000 0.436 75 E N 4.878 125.174 120.200 0.159 0.000 2.265 75 E HA 0.098 4.448 4.350 0.000 0.000 0.272 75 E C -0.004 176.756 176.600 0.266 0.000 1.067 75 E CA 0.103 56.652 56.400 0.249 0.000 0.900 75 E CB 0.573 30.445 29.700 0.286 0.000 1.017 75 E HN 0.555 nan 8.360 nan 0.000 0.431 76 T N 0.715 115.412 114.554 0.239 0.000 3.350 76 T HA 0.295 4.645 4.350 0.000 0.000 0.246 76 T C -2.489 172.385 174.700 0.289 0.000 1.284 76 T CA -2.008 60.250 62.100 0.264 0.000 1.329 76 T CB 0.195 69.183 68.868 0.201 0.000 1.033 76 T HN 0.107 nan 8.240 nan 0.000 0.632 77 P HA 0.189 nan 4.420 nan 0.000 0.271 77 P C -2.436 174.988 177.300 0.207 0.000 1.233 77 P CA -0.896 62.306 63.100 0.169 0.000 0.795 77 P CB -0.395 31.382 31.700 0.129 0.000 0.936 78 P HA 0.179 nan 4.420 nan 0.000 0.270 78 P C -0.305 176.958 177.300 -0.061 0.000 1.223 78 P CA 0.594 63.774 63.100 0.133 0.000 0.785 78 P CB 0.399 32.121 31.700 0.036 0.000 0.923 79 M N 1.058 120.494 119.600 -0.272 0.000 2.821 79 M HA 0.530 5.010 4.480 0.000 0.000 0.294 79 M C -0.148 175.877 176.300 -0.460 0.000 1.195 79 M CA -0.652 54.349 55.300 -0.498 0.000 0.784 79 M CB 2.103 34.265 32.600 -0.730 0.000 1.755 79 M HN 0.073 nan 8.290 nan 0.000 0.477 80 R N 0.254 120.548 120.500 -0.344 0.000 2.518 80 R HA 0.542 4.883 4.340 0.000 0.000 0.296 80 R C -1.359 174.953 176.300 0.021 0.000 1.080 80 R CA -0.567 55.475 56.100 -0.096 0.000 0.922 80 R CB 1.802 31.986 30.300 -0.194 0.000 1.184 80 R HN 0.770 nan 8.270 nan 0.000 0.445 81 A N 2.733 125.653 122.820 0.167 0.000 2.444 81 A HA 0.237 4.557 4.320 0.000 0.000 0.273 81 A C 0.845 178.399 177.584 -0.050 0.000 1.136 81 A CA -0.294 51.734 52.037 -0.013 0.000 0.799 81 A CB 0.344 19.241 19.000 -0.171 0.000 1.081 81 A HN 0.570 nan 8.150 nan 0.000 0.509 82 V N 1.547 121.421 119.914 -0.067 0.000 3.621 82 V HA 0.472 4.592 4.120 0.000 0.000 0.285 82 V C 0.872 176.726 176.094 -0.400 0.000 1.346 82 V CA 1.150 63.416 62.300 -0.057 0.000 1.104 82 V CB -1.290 30.678 31.823 0.241 0.000 0.913 82 V HN 1.212 nan 8.190 nan 0.000 0.432 83 A N 0.251 122.756 122.820 -0.525 0.000 2.583 83 A HA 0.658 4.978 4.320 0.000 0.000 0.292 83 A C -2.040 175.280 177.584 -0.440 0.000 1.045 83 A CA -0.332 51.264 52.037 -0.736 0.000 0.672 83 A CB 1.526 19.472 19.000 -1.756 0.000 1.283 83 A HN -0.006 nan 8.150 nan 0.000 0.419 84 L N 1.631 122.653 121.223 -0.335 0.000 2.319 84 L HA 0.663 5.003 4.340 0.000 0.000 0.281 84 L C -0.058 176.712 176.870 -0.167 0.000 1.005 84 L CA -0.294 54.423 54.840 -0.205 0.000 0.828 84 L CB 1.052 43.027 42.059 -0.140 0.000 1.227 84 L HN 0.957 nan 8.230 nan 0.000 0.415 85 R N 4.263 124.676 120.500 -0.145 0.000 2.407 85 R HA 0.787 5.127 4.340 0.000 0.000 0.303 85 R C -1.091 175.134 176.300 -0.124 0.000 0.981 85 R CA -0.347 55.666 56.100 -0.144 0.000 0.905 85 R CB 1.599 31.805 30.300 -0.158 0.000 1.099 85 R HN 0.784 nan 8.270 nan 0.000 0.459 86 A N 3.975 126.696 122.820 -0.165 0.000 2.350 86 A HA 0.570 4.890 4.320 0.000 0.000 0.324 86 A C -1.700 175.771 177.584 -0.188 0.000 1.118 86 A CA -0.577 51.408 52.037 -0.086 0.000 0.783 86 A CB 0.846 19.829 19.000 -0.029 0.000 1.236 86 A HN 0.718 nan 8.150 nan 0.000 0.457 87 Y N 0.238 120.544 120.300 0.010 0.000 2.549 87 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 87 Y C 0.467 176.386 175.900 0.030 0.000 1.053 87 Y CA -0.522 57.594 58.100 0.027 0.000 1.105 87 Y CB 1.924 40.400 38.460 0.028 0.000 1.258 87 Y HN 0.793 nan 8.280 nan 0.000 0.478 88 E N 0.520 120.844 120.200 0.207 0.000 2.222 88 E HA 0.372 4.722 4.350 0.000 0.000 0.267 88 E C -1.668 175.013 176.600 0.135 0.000 0.884 88 E CA -1.084 55.398 56.400 0.138 0.000 0.764 88 E CB 1.574 31.334 29.700 0.101 0.000 1.169 88 E HN 0.375 nan 8.360 nan 0.000 0.413 89 D N 2.693 123.153 120.400 0.100 0.000 2.350 89 D HA 0.200 4.840 4.640 0.000 0.000 0.249 89 D C -0.089 176.257 176.300 0.077 0.000 1.119 89 D CA 0.400 54.447 54.000 0.079 0.000 0.886 89 D CB 1.605 42.437 40.800 0.053 0.000 1.195 89 D HN 0.641 nan 8.370 nan 0.000 0.437 90 T N -1.663 112.937 114.554 0.078 0.000 2.841 90 T HA 0.429 4.779 4.350 0.000 0.000 0.296 90 T C -2.454 172.243 174.700 -0.004 0.000 1.166 90 T CA -1.651 60.496 62.100 0.079 0.000 1.007 90 T CB 1.695 70.670 68.868 0.178 0.000 1.253 90 T HN -0.146 nan 8.240 nan 0.000 0.511 91 P HA 0.117 nan 4.420 nan 0.000 0.236 91 P C -0.407 176.464 177.300 -0.716 0.000 1.172 91 P CA 0.776 63.612 63.100 -0.440 0.000 0.759 91 P CB -0.357 30.988 31.700 -0.591 0.000 0.843 92 Y N -2.231 118.088 120.300 0.032 0.000 2.707 92 Y HA 0.461 5.011 4.550 0.000 0.000 0.249 92 Y C 1.479 177.401 175.900 0.037 0.000 1.166 92 Y CA 0.000 58.119 58.100 0.032 0.000 1.184 92 Y CB 0.385 38.865 38.460 0.035 0.000 1.240 92 Y HN -0.054 nan 8.280 nan 0.000 0.547 93 G N 0.721 109.585 108.800 0.106 0.000 2.548 93 G HA2 -0.178 3.782 3.960 0.000 0.000 0.208 93 G HA3 -0.178 3.782 3.960 0.000 0.000 0.208 93 G C -0.889 174.076 174.900 0.108 0.000 1.308 93 G CA -1.079 44.074 45.100 0.087 0.000 0.924 93 G HN 0.107 nan 8.290 nan 0.000 0.540 94 Q N 0.544 120.398 119.800 0.090 0.000 2.288 94 Q HA 0.550 4.890 4.340 0.000 0.000 0.258 94 Q C 0.328 176.469 176.000 0.236 0.000 0.957 94 Q CA 0.098 55.976 55.803 0.126 0.000 0.919 94 Q CB 1.116 29.843 28.738 -0.018 0.000 1.185 94 Q HN 0.466 nan 8.270 nan 0.000 0.408 95 R N 2.959 123.637 120.500 0.296 0.000 2.686 95 R HA 0.451 4.791 4.340 0.000 0.000 0.286 95 R C -2.655 173.782 176.300 0.228 0.000 0.969 95 R CA -2.272 53.986 56.100 0.263 0.000 0.898 95 R CB 1.572 31.967 30.300 0.157 0.000 1.183 95 R HN 0.374 nan 8.270 nan 0.000 0.456 96 P HA 0.029 nan 4.420 nan 0.000 0.268 96 P C 0.060 177.290 177.300 -0.117 0.000 1.204 96 P CA 0.091 63.016 63.100 -0.293 0.000 0.768 96 P CB 0.823 32.358 31.700 -0.274 0.000 0.842 97 L N 1.835 122.979 121.223 -0.132 0.000 2.194 97 L HA 0.159 4.499 4.340 0.000 0.000 0.197 97 L C 0.512 177.368 176.870 -0.024 0.000 1.106 97 L CA 1.465 56.284 54.840 -0.036 0.000 0.785 97 L CB 0.219 42.274 42.059 -0.007 0.000 0.960 97 L HN 0.418 nan 8.230 nan 0.000 0.465 98 T N -1.510 113.024 114.554 -0.033 0.000 2.711 98 T HA 0.374 4.724 4.350 0.000 0.000 0.302 98 T C -1.671 173.046 174.700 0.028 0.000 1.373 98 T CA -0.707 61.409 62.100 0.026 0.000 1.000 98 T CB 2.368 71.272 68.868 0.060 0.000 1.483 98 T HN 0.030 nan 8.240 nan 0.000 0.499 99 E N 0.044 120.322 120.200 0.130 0.000 2.340 99 E HA 0.647 4.997 4.350 0.000 0.000 0.273 99 E C -1.593 175.170 176.600 0.271 0.000 0.891 99 E CA -0.848 55.629 56.400 0.127 0.000 0.757 99 E CB 2.681 32.498 29.700 0.195 0.000 1.231 99 E HN 0.217 nan 8.360 nan 0.000 0.439 100 V N 2.313 122.300 119.914 0.121 0.000 2.378 100 V HA 0.366 4.486 4.120 0.000 0.000 0.288 100 V C -1.039 175.099 176.094 0.074 0.000 1.016 100 V CA -0.696 61.762 62.300 0.264 0.000 0.840 100 V CB 0.276 32.165 31.823 0.110 0.000 0.994 100 V HN 0.593 nan 8.190 nan 0.000 0.431 101 W N 2.705 124.079 121.300 0.122 0.000 2.481 101 W HA 0.697 5.357 4.660 0.000 0.000 0.369 101 W C 1.023 177.602 176.519 0.099 0.000 1.235 101 W CA -0.251 57.115 57.345 0.034 0.000 1.344 101 W CB 1.207 30.589 29.460 -0.131 0.000 1.360 101 W HN 0.642 nan 8.180 nan 0.000 0.658 102 T N -2.934 111.786 114.554 0.277 0.000 2.906 102 T HA 0.378 4.728 4.350 0.000 0.000 0.283 102 T C -0.047 174.578 174.700 -0.124 0.000 1.098 102 T CA -0.143 61.965 62.100 0.013 0.000 0.960 102 T CB 0.956 69.734 68.868 -0.149 0.000 1.776 102 T HN 0.419 nan 8.240 nan 0.000 0.594 103 D N -0.804 119.372 120.400 -0.374 0.000 2.331 103 D HA 0.106 4.746 4.640 0.000 0.000 0.300 103 D C -0.132 175.794 176.300 -0.623 0.000 1.090 103 D CA -0.012 53.769 54.000 -0.367 0.000 0.905 103 D CB 0.382 41.138 40.800 -0.074 0.000 1.600 103 D HN 0.629 nan 8.370 nan 0.000 0.511 104 E N 1.129 121.047 120.200 -0.470 0.000 2.159 104 E HA 0.250 4.600 4.350 0.000 0.000 0.272 104 E C -0.722 175.655 176.600 -0.372 0.000 1.138 104 E CA 0.255 56.489 56.400 -0.276 0.000 0.915 104 E CB 0.382 30.013 29.700 -0.115 0.000 1.028 104 E HN 0.062 nan 8.360 nan 0.000 0.423 105 F N 0.878 120.908 119.950 0.133 0.000 2.492 105 F HA 0.171 4.698 4.527 0.000 0.000 0.327 105 F C 0.866 176.773 175.800 0.178 0.000 1.079 105 F CA -1.071 57.029 58.000 0.166 0.000 0.967 105 F CB 1.193 40.266 39.000 0.122 0.000 1.169 105 F HN 0.440 nan 8.300 nan 0.000 0.472 106 H N 1.538 120.809 119.070 0.334 0.000 2.964 106 H HA -0.031 4.525 4.556 0.000 0.000 0.328 106 H C 1.287 176.704 175.328 0.148 0.000 1.030 106 H CA 0.531 56.711 56.048 0.220 0.000 1.445 106 H CB 1.352 31.268 29.762 0.256 0.000 1.449 106 H HN 0.899 nan 8.280 nan 0.000 0.581 107 S N 3.141 118.663 115.700 -0.297 0.000 2.421 107 S HA -0.241 4.229 4.470 0.000 0.000 0.239 107 S C 0.866 175.301 174.600 -0.276 0.000 1.054 107 S CA 1.929 59.974 58.200 -0.259 0.000 1.035 107 S CB -0.074 62.978 63.200 -0.247 0.000 0.840 107 S HN 0.841 nan 8.310 nan 0.000 0.475 108 E N -0.175 119.748 120.200 -0.462 0.000 2.624 108 E HA 0.326 4.676 4.350 0.000 0.000 0.210 108 E C 0.835 177.415 176.600 -0.033 0.000 0.997 108 E CA -0.198 56.095 56.400 -0.178 0.000 0.999 108 E CB 0.407 30.029 29.700 -0.130 0.000 1.040 108 E HN 0.383 nan 8.360 nan 0.000 0.469 109 L N 1.966 123.187 121.223 -0.004 0.000 2.465 109 L HA -0.089 4.251 4.340 0.000 0.000 0.224 109 L C 1.689 178.506 176.870 -0.088 0.000 1.145 109 L CA 1.459 56.265 54.840 -0.057 0.000 0.834 109 L CB -0.020 42.006 42.059 -0.055 0.000 0.944 109 L HN 0.127 nan 8.230 nan 0.000 0.451 110 D N -1.236 119.112 120.400 -0.088 0.000 2.371 110 D HA -0.204 4.436 4.640 0.000 0.000 0.221 110 D C 1.784 178.040 176.300 -0.074 0.000 0.986 110 D CA 0.463 54.400 54.000 -0.104 0.000 0.899 110 D CB -0.232 40.509 40.800 -0.098 0.000 0.902 110 D HN 0.385 nan 8.370 nan 0.000 0.530 111 R N -0.261 120.207 120.500 -0.052 0.000 2.280 111 R HA 0.052 4.392 4.340 0.000 0.000 0.207 111 R C 1.171 177.454 176.300 -0.027 0.000 1.043 111 R CA 1.111 57.191 56.100 -0.033 0.000 1.006 111 R CB 0.248 30.538 30.300 -0.015 0.000 0.885 111 R HN 0.196 nan 8.270 nan 0.000 0.467 112 T N -0.893 113.640 114.554 -0.036 0.000 3.010 112 T HA 0.269 4.619 4.350 0.000 0.000 0.252 112 T C 0.313 174.991 174.700 -0.036 0.000 0.963 112 T CA 0.036 62.122 62.100 -0.023 0.000 0.952 112 T CB 0.557 69.422 68.868 -0.005 0.000 1.182 112 T HN -0.086 nan 8.240 nan 0.000 0.495 113 L N 0.927 122.110 121.223 -0.068 0.000 2.286 113 L HA 0.595 4.935 4.340 0.000 0.000 0.265 113 L C -0.852 175.930 176.870 -0.147 0.000 1.012 113 L CA -1.129 53.652 54.840 -0.098 0.000 0.818 113 L CB 1.239 43.233 42.059 -0.109 0.000 1.337 113 L HN -0.137 nan 8.230 nan 0.000 0.438 114 D N 1.436 121.729 120.400 -0.178 0.000 2.564 114 D HA 0.216 4.857 4.640 0.000 0.000 0.226 114 D C -0.271 175.846 176.300 -0.306 0.000 1.149 114 D CA -0.138 53.745 54.000 -0.195 0.000 0.994 114 D CB 0.891 41.596 40.800 -0.157 0.000 1.029 114 D HN 0.068 nan 8.370 nan 0.000 0.517 115 V N 2.866 122.556 119.914 -0.372 0.000 2.790 115 V HA -0.092 4.028 4.120 0.000 0.000 0.304 115 V C -1.720 174.052 176.094 -0.537 0.000 1.142 115 V CA -0.577 61.354 62.300 -0.614 0.000 1.282 115 V CB -0.382 31.017 31.823 -0.707 0.000 0.877 115 V HN 0.304 nan 8.190 nan 0.000 0.504 116 P HA 0.193 nan 4.420 nan 0.000 0.271 116 P C 0.346 177.566 177.300 -0.133 0.000 1.216 116 P CA -0.004 62.878 63.100 -0.363 0.000 0.771 116 P CB 0.594 32.046 31.700 -0.413 0.000 0.864 117 E N 0.546 120.706 120.200 -0.067 0.000 2.434 117 E HA 0.078 4.428 4.350 0.000 0.000 0.207 117 E C -0.388 176.241 176.600 0.048 0.000 0.929 117 E CA 0.287 56.692 56.400 0.008 0.000 1.001 117 E CB 0.513 30.201 29.700 -0.020 0.000 1.016 117 E HN 0.483 nan 8.360 nan 0.000 0.502 118 D N 0.272 120.697 120.400 0.042 0.000 2.375 118 D HA 0.171 4.811 4.640 0.000 0.000 0.241 118 D C -1.475 174.894 176.300 0.115 0.000 1.361 118 D CA -0.238 53.802 54.000 0.068 0.000 0.995 118 D CB 1.287 42.106 40.800 0.033 0.000 1.312 118 D HN 0.035 nan 8.370 nan 0.000 0.576 119 H N 0.425 119.513 119.070 0.031 0.000 2.747 119 H HA 0.341 4.897 4.556 0.000 0.000 0.371 119 H C -1.414 173.951 175.328 0.061 0.000 1.161 119 H CA -0.559 55.515 56.048 0.043 0.000 1.167 119 H CB 1.939 31.750 29.762 0.082 0.000 1.732 119 H HN 0.018 nan 8.280 nan 0.000 0.544 120 D N 4.518 124.596 120.400 -0.537 0.000 2.485 120 D HA 0.212 4.852 4.640 0.000 0.000 0.256 120 D C -1.898 174.093 176.300 -0.515 0.000 1.141 120 D CA -2.097 51.683 54.000 -0.366 0.000 0.942 120 D CB 1.181 41.863 40.800 -0.196 0.000 1.003 120 D HN 0.405 nan 8.370 nan 0.000 0.507 121 P HA -0.133 nan 4.420 nan 0.000 0.217 121 P C 0.389 177.662 177.300 -0.046 0.000 1.151 121 P CA 1.247 64.297 63.100 -0.083 0.000 0.849 121 P CB 0.462 32.202 31.700 0.067 0.000 0.787 122 D N -1.184 119.183 120.400 -0.055 0.000 2.213 122 D HA -0.012 4.628 4.640 0.000 0.000 0.205 122 D C 2.042 178.324 176.300 -0.030 0.000 0.961 122 D CA 1.002 54.986 54.000 -0.027 0.000 0.853 122 D CB -0.703 40.086 40.800 -0.018 0.000 0.967 122 D HN 0.034 nan 8.370 nan 0.000 0.496 123 A N 1.153 123.939 122.820 -0.058 0.000 1.908 123 A HA -0.062 4.258 4.320 0.000 0.000 0.218 123 A C 2.252 179.825 177.584 -0.018 0.000 1.181 123 A CA 2.006 54.019 52.037 -0.040 0.000 0.627 123 A CB -0.962 18.004 19.000 -0.057 0.000 0.818 123 A HN 0.243 nan 8.150 nan 0.000 0.445 124 A N -0.462 122.344 122.820 -0.023 0.000 1.845 124 A HA -0.201 4.119 4.320 0.000 0.000 0.215 124 A C 2.017 179.619 177.584 0.031 0.000 1.195 124 A CA 1.829 53.885 52.037 0.032 0.000 0.616 124 A CB -0.800 18.260 19.000 0.101 0.000 0.832 124 A HN 0.633 nan 8.150 nan 0.000 0.443 125 E N -0.371 119.845 120.200 0.027 0.000 2.147 125 E HA -0.299 4.051 4.350 0.000 0.000 0.199 125 E C 1.984 178.597 176.600 0.022 0.000 1.005 125 E CA 1.686 58.100 56.400 0.023 0.000 0.810 125 E CB -0.120 29.590 29.700 0.017 0.000 0.736 125 E HN 0.776 nan 8.360 nan 0.000 0.460 126 E N 0.308 120.518 120.200 0.016 0.000 2.006 126 E HA -0.288 4.062 4.350 0.000 0.000 0.192 126 E C 2.219 178.834 176.600 0.025 0.000 0.993 126 E CA 1.344 57.755 56.400 0.018 0.000 0.808 126 E CB -0.191 29.514 29.700 0.009 0.000 0.764 126 E HN 0.278 nan 8.360 nan 0.000 0.449 127 Q N 0.409 120.224 119.800 0.024 0.000 2.173 127 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 127 Q C 2.165 178.187 176.000 0.038 0.000 0.989 127 Q CA 2.036 57.857 55.803 0.029 0.000 0.872 127 Q CB -0.197 28.558 28.738 0.028 0.000 0.909 127 Q HN 0.453 nan 8.270 nan 0.000 0.420 128 I N -0.202 120.391 120.570 0.038 0.000 2.252 128 I HA -0.281 3.889 4.170 0.000 0.000 0.245 128 I C 2.520 178.680 176.117 0.071 0.000 1.102 128 I CA 1.183 62.509 61.300 0.044 0.000 1.385 128 I CB -0.292 37.725 38.000 0.029 0.000 1.064 128 I HN 0.227 nan 8.210 nan 0.000 0.414 129 R N 0.636 121.177 120.500 0.068 0.000 2.073 129 R HA -0.127 4.213 4.340 0.000 0.000 0.229 129 R C 1.837 178.184 176.300 0.079 0.000 1.120 129 R CA 1.358 57.515 56.100 0.094 0.000 0.967 129 R CB -0.366 29.973 30.300 0.066 0.000 0.862 129 R HN 0.405 nan 8.270 nan 0.000 0.436 130 D N 0.852 121.281 120.400 0.049 0.000 2.178 130 D HA -0.132 4.508 4.640 0.000 0.000 0.201 130 D C 1.758 178.083 176.300 0.042 0.000 0.980 130 D CA 1.278 55.297 54.000 0.031 0.000 0.842 130 D CB -0.046 40.769 40.800 0.024 0.000 0.948 130 D HN 0.230 nan 8.370 nan 0.000 0.472 131 A N 0.777 123.636 122.820 0.065 0.000 1.898 131 A HA -0.228 4.092 4.320 0.000 0.000 0.216 131 A C 2.074 179.730 177.584 0.120 0.000 1.181 131 A CA 1.734 53.819 52.037 0.079 0.000 0.620 131 A CB -0.745 18.301 19.000 0.077 0.000 0.819 131 A HN 0.246 nan 8.150 nan 0.000 0.442 132 H N 0.091 119.172 119.070 0.018 0.000 2.357 132 H HA 0.002 4.558 4.556 0.000 0.000 0.301 132 H C 1.806 177.142 175.328 0.012 0.000 1.082 132 H CA 1.870 57.928 56.048 0.016 0.000 1.342 132 H CB -0.303 29.466 29.762 0.013 0.000 1.389 132 H HN 0.594 nan 8.280 nan 0.000 0.511 133 E N -0.372 119.753 120.200 -0.124 0.000 2.209 133 E HA -0.132 4.218 4.350 0.000 0.000 0.196 133 E C 2.021 178.561 176.600 -0.101 0.000 0.993 133 E CA 0.816 57.106 56.400 -0.183 0.000 0.819 133 E CB -0.058 29.588 29.700 -0.090 0.000 0.745 133 E HN 0.603 nan 8.360 nan 0.000 0.477 134 A N -0.140 122.662 122.820 -0.030 0.000 2.072 134 A HA 0.216 4.536 4.320 0.000 0.000 0.216 134 A C 1.879 179.470 177.584 0.013 0.000 1.156 134 A CA 0.953 52.988 52.037 -0.003 0.000 0.701 134 A CB -0.075 18.937 19.000 0.019 0.000 0.816 134 A HN 0.338 nan 8.150 nan 0.000 0.458 135 G N -0.562 108.263 108.800 0.041 0.000 2.157 135 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 135 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 135 G C 0.336 175.291 174.900 0.092 0.000 0.979 135 G CA 0.539 45.689 45.100 0.084 0.000 0.650 135 G HN 0.473 nan 8.290 nan 0.000 0.529 136 D N -0.369 120.083 120.400 0.085 0.000 2.355 136 D HA 0.097 4.737 4.640 0.000 0.000 0.218 136 D C 1.417 177.770 176.300 0.089 0.000 1.004 136 D CA -0.094 53.952 54.000 0.076 0.000 0.880 136 D CB 0.408 41.248 40.800 0.067 0.000 0.911 136 D HN 0.446 nan 8.370 nan 0.000 0.528 137 L N 1.502 122.789 121.223 0.107 0.000 2.525 137 L HA 0.282 4.622 4.340 0.000 0.000 0.278 137 L C 0.455 177.365 176.870 0.067 0.000 1.218 137 L CA 0.473 55.364 54.840 0.085 0.000 0.878 137 L CB 0.737 42.831 42.059 0.059 0.000 1.127 137 L HN -0.076 nan 8.230 nan 0.000 0.492 138 G N 4.052 112.903 108.800 0.085 0.000 2.566 138 G HA2 0.414 4.374 3.960 0.000 0.000 0.311 138 G HA3 0.414 4.374 3.960 0.000 0.000 0.311 138 G C -1.229 173.710 174.900 0.066 0.000 1.322 138 G CA -0.259 44.883 45.100 0.070 0.000 0.969 138 G HN 0.988 nan 8.290 nan 0.000 0.490 139 D N 1.250 121.649 120.400 -0.002 0.000 3.888 139 D HA -0.214 4.426 4.640 0.000 0.000 0.110 139 D C -0.362 175.954 176.300 0.025 0.000 0.927 139 D CA 0.859 54.837 54.000 -0.035 0.000 0.508 139 D CB 0.261 41.005 40.800 -0.093 0.000 1.015 139 D HN 0.248 nan 8.370 nan 0.000 0.499 140 L N 2.534 123.745 121.223 -0.019 0.000 2.325 140 L HA 0.573 4.913 4.340 0.000 0.000 0.279 140 L C 1.068 177.902 176.870 -0.061 0.000 1.054 140 L CA -0.796 54.044 54.840 0.000 0.000 0.804 140 L CB 1.134 43.163 42.059 -0.049 0.000 1.200 140 L HN 0.320 nan 8.230 nan 0.000 0.436 141 R N 2.912 123.402 120.500 -0.016 0.000 2.808 141 R HA 0.729 5.069 4.340 0.000 0.000 0.272 141 R C -1.463 174.774 176.300 -0.105 0.000 0.995 141 R CA -0.986 55.056 56.100 -0.096 0.000 0.917 141 R CB 2.259 32.542 30.300 -0.028 0.000 1.217 141 R HN 0.451 nan 8.270 nan 0.000 0.471 142 L N 2.639 123.777 121.223 -0.143 0.000 2.313 142 L HA 0.451 4.791 4.340 0.000 0.000 0.283 142 L C -0.156 176.646 176.870 -0.114 0.000 1.013 142 L CA -1.051 53.695 54.840 -0.157 0.000 0.816 142 L CB 1.426 43.370 42.059 -0.191 0.000 1.236 142 L HN 0.368 nan 8.230 nan 0.000 0.419 143 I N 2.752 123.222 120.570 -0.166 0.000 2.517 143 I HA 0.145 4.315 4.170 0.000 0.000 0.285 143 I C 0.444 176.522 176.117 -0.065 0.000 1.106 143 I CA 0.642 61.875 61.300 -0.112 0.000 1.402 143 I CB 0.579 38.431 38.000 -0.246 0.000 1.399 143 I HN 0.642 nan 8.210 nan 0.000 0.535 144 T N 6.227 120.803 114.554 0.037 0.000 2.916 144 T HA 0.612 4.962 4.350 0.000 0.000 0.292 144 T C -0.420 174.363 174.700 0.139 0.000 1.064 144 T CA -0.602 61.540 62.100 0.070 0.000 1.011 144 T CB 2.577 71.499 68.868 0.091 0.000 1.152 144 T HN 0.723 nan 8.240 nan 0.000 0.510 145 H N -1.141 117.962 119.070 0.056 0.000 3.017 145 H HA 0.633 5.189 4.556 0.000 0.000 0.346 145 H C -1.061 174.256 175.328 -0.017 0.000 1.286 145 H CA -0.900 55.172 56.048 0.039 0.000 1.120 145 H CB 1.154 30.964 29.762 0.080 0.000 1.860 145 H HN 0.738 nan 8.280 nan 0.000 0.542 146 T N -1.036 113.606 114.554 0.147 0.000 2.897 146 T HA 0.488 4.838 4.350 0.000 0.000 0.278 146 T C 0.045 174.846 174.700 0.169 0.000 0.981 146 T CA -0.787 61.347 62.100 0.057 0.000 0.973 146 T CB 1.366 70.322 68.868 0.147 0.000 1.092 146 T HN 0.343 nan 8.240 nan 0.000 0.543 147 V N 2.811 122.756 119.914 0.051 0.000 2.271 147 V HA 0.270 4.390 4.120 0.000 0.000 0.259 147 V C -1.795 174.320 176.094 0.034 0.000 1.030 147 V CA -1.530 60.754 62.300 -0.027 0.000 0.957 147 V CB 0.368 32.105 31.823 -0.143 0.000 1.186 147 V HN 0.721 nan 8.190 nan 0.000 0.471 148 P HA -0.169 nan 4.420 nan 0.000 0.216 148 P C 1.382 178.631 177.300 -0.086 0.000 1.150 148 P CA 1.201 64.225 63.100 -0.126 0.000 0.843 148 P CB 0.362 32.005 31.700 -0.096 0.000 0.787 149 D N -0.795 119.619 120.400 0.023 0.000 2.265 149 D HA -0.114 4.526 4.640 0.000 0.000 0.208 149 D C 1.736 178.057 176.300 0.035 0.000 0.977 149 D CA 1.049 55.076 54.000 0.045 0.000 0.871 149 D CB -0.519 40.361 40.800 0.135 0.000 0.925 149 D HN 0.029 nan 8.370 nan 0.000 0.485 150 A N -0.492 122.348 122.820 0.033 0.000 2.167 150 A HA 0.098 4.418 4.320 0.000 0.000 0.214 150 A C 0.819 178.419 177.584 0.027 0.000 1.151 150 A CA 0.234 52.294 52.037 0.039 0.000 0.735 150 A CB 0.309 19.335 19.000 0.043 0.000 0.802 150 A HN 0.077 nan 8.150 nan 0.000 0.467 151 V N 0.853 120.757 119.914 -0.017 0.000 2.313 151 V HA 0.197 4.317 4.120 0.000 0.000 0.278 151 V C -1.730 174.322 176.094 -0.070 0.000 1.017 151 V CA -1.117 61.168 62.300 -0.025 0.000 0.823 151 V CB 1.319 33.102 31.823 -0.067 0.000 1.010 151 V HN 0.175 nan 8.190 nan 0.000 0.443 152 P HA -0.125 nan 4.420 nan 0.000 0.214 152 P C 1.766 178.976 177.300 -0.150 0.000 1.163 152 P CA 1.354 64.409 63.100 -0.074 0.000 0.889 152 P CB 0.240 31.914 31.700 -0.043 0.000 0.790 153 S N -1.170 114.382 115.700 -0.247 0.000 2.442 153 S HA -0.043 4.427 4.470 0.000 0.000 0.236 153 S C 0.919 175.272 174.600 -0.411 0.000 1.007 153 S CA 0.618 58.523 58.200 -0.491 0.000 0.965 153 S CB -0.608 61.870 63.200 -1.204 0.000 0.773 153 S HN -0.058 nan 8.310 nan 0.000 0.504 154 V N 3.106 122.855 119.914 -0.275 0.000 2.364 154 V HA 0.186 4.306 4.120 0.000 0.000 0.272 154 V C -1.609 174.388 176.094 -0.161 0.000 1.036 154 V CA -1.501 60.672 62.300 -0.212 0.000 0.880 154 V CB 1.190 32.807 31.823 -0.343 0.000 0.991 154 V HN 0.130 nan 8.190 nan 0.000 0.460 155 P HA -0.087 nan 4.420 nan 0.000 0.218 155 P C 0.245 177.512 177.300 -0.056 0.000 1.149 155 P CA 0.709 63.767 63.100 -0.070 0.000 0.817 155 P CB 0.090 31.762 31.700 -0.047 0.000 0.785 156 K N 0.650 121.017 120.400 -0.057 0.000 2.412 156 K HA 0.093 4.413 4.320 0.000 0.000 0.281 156 K C 0.341 176.923 176.600 -0.030 0.000 1.027 156 K CA 0.235 56.505 56.287 -0.029 0.000 0.989 156 K CB 0.746 33.246 32.500 0.001 0.000 0.935 156 K HN 0.043 nan 8.250 nan 0.000 0.475 157 K N 1.628 122.029 120.400 0.002 0.000 2.370 157 K HA 0.023 4.343 4.320 0.000 0.000 0.194 157 K C 0.256 176.891 176.600 0.058 0.000 1.070 157 K CA -0.144 56.161 56.287 0.030 0.000 0.998 157 K CB 0.404 32.918 32.500 0.023 0.000 0.911 157 K HN 0.472 nan 8.250 nan 0.000 0.533 158 K N 3.277 123.702 120.400 0.041 0.000 2.419 158 K HA 0.072 4.392 4.320 0.000 0.000 0.282 158 K C -2.586 174.059 176.600 0.074 0.000 1.056 158 K CA -1.511 54.803 56.287 0.045 0.000 1.035 158 K CB 0.381 32.901 32.500 0.033 0.000 0.921 158 K HN -0.182 nan 8.250 nan 0.000 0.472 159 P HA 0.023 nan 4.420 nan 0.000 0.271 159 P C -1.084 176.292 177.300 0.125 0.000 1.233 159 P CA -0.041 63.133 63.100 0.123 0.000 0.789 159 P CB 0.557 32.286 31.700 0.048 0.000 0.951 160 D N 0.638 121.144 120.400 0.175 0.000 2.349 160 D HA 0.239 4.879 4.640 0.000 0.000 0.232 160 D C -0.606 175.782 176.300 0.147 0.000 1.071 160 D CA -0.091 53.991 54.000 0.137 0.000 0.832 160 D CB 1.122 41.995 40.800 0.122 0.000 1.086 160 D HN -0.038 nan 8.370 nan 0.000 0.504 161 V N 4.544 124.534 119.914 0.128 0.000 2.394 161 V HA 0.508 4.628 4.120 0.000 0.000 0.282 161 V C 0.439 176.603 176.094 0.115 0.000 1.031 161 V CA -0.475 61.915 62.300 0.150 0.000 0.881 161 V CB 1.196 33.108 31.823 0.149 0.000 0.982 161 V HN 0.484 nan 8.190 nan 0.000 0.451 162 M N 2.710 122.382 119.600 0.120 0.000 2.421 162 M HA 0.645 5.125 4.480 0.000 0.000 0.287 162 M C -1.075 175.314 176.300 0.147 0.000 1.183 162 M CA -0.617 54.757 55.300 0.123 0.000 0.916 162 M CB 2.179 34.841 32.600 0.104 0.000 1.701 162 M HN 0.642 nan 8.290 nan 0.000 0.470 163 E N 1.603 121.909 120.200 0.176 0.000 2.283 163 E HA 0.545 4.895 4.350 0.000 0.000 0.278 163 E C -1.162 175.580 176.600 0.236 0.000 1.027 163 E CA -0.008 56.493 56.400 0.168 0.000 0.843 163 E CB 1.204 31.017 29.700 0.188 0.000 1.062 163 E HN 0.753 nan 8.360 nan 0.000 0.401 164 T N 4.009 118.602 114.554 0.065 0.000 2.861 164 T HA 0.309 4.659 4.350 0.000 0.000 0.287 164 T C -0.419 173.962 174.700 -0.531 0.000 1.003 164 T CA -0.706 61.315 62.100 -0.133 0.000 0.977 164 T CB 1.367 70.267 68.868 0.054 0.000 0.996 164 T HN 0.457 nan 8.240 nan 0.000 0.448 165 R N 1.643 121.353 120.500 -1.317 0.000 2.539 165 R HA 0.559 4.899 4.340 0.000 0.000 0.275 165 R C -1.104 174.858 176.300 -0.563 0.000 1.077 165 R CA -0.354 55.138 56.100 -1.014 0.000 1.097 165 R CB 0.420 29.765 30.300 -1.593 0.000 1.018 165 R HN 0.420 nan 8.270 nan 0.000 0.483 166 V N 2.983 122.690 119.914 -0.345 0.000 2.357 166 V HA 0.510 4.630 4.120 0.000 0.000 0.284 166 V C 0.221 176.224 176.094 -0.151 0.000 1.018 166 V CA -0.618 61.562 62.300 -0.201 0.000 0.841 166 V CB 1.526 33.261 31.823 -0.147 0.000 0.991 166 V HN 0.935 nan 8.190 nan 0.000 0.437 167 G N 2.462 111.194 108.800 -0.114 0.000 2.644 167 G HA2 0.704 4.664 3.960 0.000 0.000 0.300 167 G HA3 0.704 4.664 3.960 0.000 0.000 0.300 167 G C -0.099 174.764 174.900 -0.061 0.000 1.395 167 G CA 0.152 45.202 45.100 -0.083 0.000 0.964 167 G HN 1.027 nan 8.290 nan 0.000 0.511 168 G N 0.909 109.676 108.800 -0.055 0.000 3.214 168 G HA2 0.704 4.664 3.960 0.000 0.000 0.188 168 G HA3 0.704 4.664 3.960 0.000 0.000 0.188 168 G C 0.759 175.624 174.900 -0.059 0.000 1.126 168 G CA 0.342 45.403 45.100 -0.065 0.000 0.796 168 G HN 0.881 nan 8.290 nan 0.000 0.631 169 G N 0.192 108.954 108.800 -0.064 0.000 2.751 169 G HA2 0.340 4.300 3.960 0.000 0.000 0.142 169 G HA3 0.340 4.300 3.960 0.000 0.000 0.142 169 G C 1.125 176.002 174.900 -0.039 0.000 1.783 169 G CA 1.252 46.322 45.100 -0.050 0.000 1.018 169 G HN 1.547 nan 8.290 nan 0.000 0.474 170 S N -0.550 115.133 115.700 -0.029 0.000 2.580 170 S HA 0.116 4.586 4.470 0.000 0.000 0.266 170 S C 1.738 176.312 174.600 -0.043 0.000 1.354 170 S CA 0.233 58.421 58.200 -0.020 0.000 1.008 170 S CB 1.267 64.468 63.200 0.002 0.000 0.898 170 S HN 1.316 nan 8.310 nan 0.000 0.555 171 V N -0.349 119.523 119.914 -0.069 0.000 2.295 171 V HA -0.131 3.989 4.120 0.000 0.000 0.246 171 V C 2.265 178.264 176.094 -0.160 0.000 1.049 171 V CA 2.028 64.237 62.300 -0.150 0.000 1.024 171 V CB -1.929 29.725 31.823 -0.283 0.000 0.648 171 V HN 0.852 nan 8.190 nan 0.000 0.447 172 S N 0.559 116.190 115.700 -0.116 0.000 2.365 172 S HA -0.248 4.222 4.470 0.000 0.000 0.225 172 S C 1.821 176.411 174.600 -0.017 0.000 1.039 172 S CA 1.943 60.122 58.200 -0.034 0.000 1.033 172 S CB -0.701 62.549 63.200 0.084 0.000 0.887 172 S HN 0.708 nan 8.310 nan 0.000 0.447 173 D N 1.139 121.531 120.400 -0.013 0.000 2.144 173 D HA -0.116 4.524 4.640 0.000 0.000 0.199 173 D C 2.196 178.499 176.300 0.006 0.000 0.984 173 D CA 0.974 54.969 54.000 -0.009 0.000 0.834 173 D CB -0.182 40.603 40.800 -0.025 0.000 0.955 173 D HN 0.564 nan 8.370 nan 0.000 0.465 174 R N 0.644 121.140 120.500 -0.008 0.000 2.240 174 R HA 0.085 4.425 4.340 0.000 0.000 0.203 174 R C 2.412 178.719 176.300 0.011 0.000 1.011 174 R CA 0.174 56.293 56.100 0.031 0.000 1.007 174 R CB -0.628 29.668 30.300 -0.006 0.000 0.911 174 R HN 0.179 nan 8.270 nan 0.000 0.468 175 L N 1.545 122.749 121.223 -0.032 0.000 2.005 175 L HA -0.151 4.189 4.340 0.000 0.000 0.207 175 L C 1.435 178.291 176.870 -0.024 0.000 1.072 175 L CA 1.814 56.625 54.840 -0.048 0.000 0.744 175 L CB -0.307 41.711 42.059 -0.068 0.000 0.895 175 L HN 0.185 nan 8.230 nan 0.000 0.433 176 D N -1.074 119.327 120.400 0.002 0.000 2.084 176 D HA -0.280 4.360 4.640 0.000 0.000 0.194 176 D C 1.952 178.268 176.300 0.028 0.000 0.990 176 D CA 1.709 55.717 54.000 0.013 0.000 0.826 176 D CB -0.491 40.324 40.800 0.024 0.000 0.971 176 D HN 0.486 nan 8.370 nan 0.000 0.453 177 H N 1.397 120.435 119.070 -0.053 0.000 2.321 177 H HA -0.143 4.413 4.556 0.000 0.000 0.295 177 H C 1.828 177.113 175.328 -0.073 0.000 1.102 177 H CA 2.282 58.293 56.048 -0.061 0.000 1.266 177 H CB -0.406 29.314 29.762 -0.069 0.000 1.363 177 H HN 0.090 nan 8.280 nan 0.000 0.492 178 A N 0.794 123.489 122.820 -0.208 0.000 1.841 178 A HA -0.138 4.182 4.320 0.000 0.000 0.216 178 A C 2.761 180.220 177.584 -0.209 0.000 1.199 178 A CA 1.727 53.600 52.037 -0.274 0.000 0.621 178 A CB -1.212 17.687 19.000 -0.168 0.000 0.835 178 A HN 0.470 nan 8.150 nan 0.000 0.445 179 L N -0.300 120.851 121.223 -0.121 0.000 2.034 179 L HA -0.331 4.009 4.340 0.000 0.000 0.217 179 L C 2.378 179.197 176.870 -0.085 0.000 1.077 179 L CA 1.922 56.712 54.840 -0.083 0.000 0.769 179 L CB -0.987 41.047 42.059 -0.043 0.000 0.890 179 L HN 0.432 nan 8.230 nan 0.000 0.435 180 D N 0.219 120.570 120.400 -0.081 0.000 2.103 180 D HA -0.207 4.433 4.640 0.000 0.000 0.190 180 D C 2.227 178.471 176.300 -0.094 0.000 0.997 180 D CA 1.680 55.642 54.000 -0.063 0.000 0.833 180 D CB -0.322 40.461 40.800 -0.028 0.000 0.961 180 D HN 0.342 nan 8.370 nan 0.000 0.447 181 I N 0.962 121.430 120.570 -0.170 0.000 2.091 181 I HA -0.328 3.842 4.170 0.000 0.000 0.240 181 I C 2.622 178.666 176.117 -0.123 0.000 1.046 181 I CA 1.120 62.313 61.300 -0.178 0.000 1.306 181 I CB -0.653 37.160 38.000 -0.311 0.000 1.018 181 I HN -0.085 nan 8.210 nan 0.000 0.404 182 V N 0.644 120.476 119.914 -0.137 0.000 2.255 182 V HA -0.255 3.865 4.120 0.000 0.000 0.247 182 V C 2.559 178.613 176.094 -0.067 0.000 1.051 182 V CA 1.933 64.169 62.300 -0.108 0.000 1.018 182 V CB -0.758 30.990 31.823 -0.125 0.000 0.641 182 V HN 0.410 nan 8.190 nan 0.000 0.445 183 E N 0.462 120.629 120.200 -0.055 0.000 2.065 183 E HA -0.238 4.112 4.350 0.000 0.000 0.201 183 E C 1.825 178.406 176.600 -0.031 0.000 1.016 183 E CA 1.762 58.142 56.400 -0.033 0.000 0.818 183 E CB -0.756 28.930 29.700 -0.024 0.000 0.749 183 E HN 0.671 nan 8.360 nan 0.000 0.453 184 D N -0.534 119.849 120.400 -0.028 0.000 2.251 184 D HA -0.160 4.480 4.640 0.000 0.000 0.215 184 D C 1.660 177.949 176.300 -0.017 0.000 1.047 184 D CA 2.098 56.088 54.000 -0.017 0.000 0.920 184 D CB -0.319 40.475 40.800 -0.010 0.000 1.186 184 D HN 0.434 nan 8.370 nan 0.000 0.482 185 G N -2.839 105.955 108.800 -0.010 0.000 3.934 185 G HA2 0.344 4.304 3.960 0.000 0.000 0.212 185 G HA3 0.344 4.304 3.960 0.000 0.000 0.212 185 G C 0.979 175.886 174.900 0.013 0.000 1.126 185 G CA 0.728 45.826 45.100 -0.003 0.000 0.877 185 G HN 0.615 nan 8.290 nan 0.000 0.556 186 G N 0.504 109.308 108.800 0.008 0.000 2.168 186 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 186 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 186 G C 0.200 175.203 174.900 0.172 0.000 0.977 186 G CA 0.786 45.902 45.100 0.026 0.000 0.659 186 G HN 0.863 nan 8.290 nan 0.000 0.533 187 E N 1.611 121.887 120.200 0.127 0.000 2.299 187 E HA 0.399 4.750 4.350 0.000 0.000 0.272 187 E C 0.610 177.346 176.600 0.228 0.000 1.043 187 E CA -0.422 56.061 56.400 0.138 0.000 0.895 187 E CB 0.201 29.934 29.700 0.056 0.000 1.011 187 E HN 0.651 nan 8.360 nan 0.000 0.432 188 H N 1.505 120.619 119.070 0.073 0.000 2.985 188 H HA 0.794 5.350 4.556 0.000 0.000 0.360 188 H C -1.470 173.956 175.328 0.163 0.000 1.221 188 H CA -1.111 54.993 56.048 0.093 0.000 1.121 188 H CB 1.114 30.939 29.762 0.105 0.000 1.854 188 H HN 0.462 nan 8.280 nan 0.000 0.551 189 A N 1.044 123.864 122.820 0.002 0.000 2.485 189 A HA 0.441 4.761 4.320 0.000 0.000 0.292 189 A C 1.126 178.261 177.584 -0.748 0.000 1.147 189 A CA -0.535 51.355 52.037 -0.245 0.000 0.750 189 A CB 1.803 20.733 19.000 -0.118 0.000 1.331 189 A HN 0.777 nan 8.150 nan 0.000 0.419 190 M N 0.916 119.892 119.600 -1.040 0.000 2.106 190 M HA -0.197 4.283 4.480 0.000 0.000 0.259 190 M C 1.371 177.443 176.300 -0.381 0.000 1.068 190 M CA 2.249 56.997 55.300 -0.920 0.000 1.100 190 M CB -0.458 31.800 32.600 -0.569 0.000 1.351 190 M HN 0.790 nan 8.290 nan 0.000 0.404 191 N N 0.609 119.145 118.700 -0.272 0.000 2.104 191 N HA -0.175 4.565 4.740 0.000 0.000 0.190 191 N C 1.133 176.567 175.510 -0.127 0.000 1.024 191 N CA 1.803 54.758 53.050 -0.158 0.000 0.853 191 N CB -0.768 37.642 38.487 -0.129 0.000 1.008 191 N HN 0.508 nan 8.380 nan 0.000 0.424 192 D N 0.434 120.755 120.400 -0.132 0.000 2.309 192 D HA -0.057 4.583 4.640 0.000 0.000 0.212 192 D C 1.728 177.970 176.300 -0.096 0.000 0.968 192 D CA 0.689 54.641 54.000 -0.080 0.000 0.882 192 D CB 0.226 41.012 40.800 -0.023 0.000 0.918 192 D HN 0.458 nan 8.370 nan 0.000 0.503 193 I N -1.997 118.495 120.570 -0.129 0.000 4.197 193 I HA 0.068 4.238 4.170 0.000 0.000 0.307 193 I C -0.047 175.802 176.117 -0.447 0.000 1.236 193 I CA 0.073 61.235 61.300 -0.231 0.000 1.321 193 I CB 0.577 38.499 38.000 -0.130 0.000 1.309 193 I HN -0.255 nan 8.210 nan 0.000 0.450 194 F N 1.017 120.867 119.950 -0.167 0.000 2.546 194 F HA 0.613 5.140 4.527 0.000 0.000 0.320 194 F C 0.120 175.832 175.800 -0.148 0.000 1.076 194 F CA -0.777 57.138 58.000 -0.142 0.000 0.928 194 F CB 1.511 40.408 39.000 -0.173 0.000 1.189 194 F HN -0.237 nan 8.300 nan 0.000 0.465 195 R N 1.501 122.028 120.500 0.045 0.000 2.562 195 R HA 0.807 5.147 4.340 0.000 0.000 0.298 195 R C -0.647 175.644 176.300 -0.015 0.000 0.961 195 R CA -0.685 55.406 56.100 -0.016 0.000 0.881 195 R CB 1.461 31.737 30.300 -0.041 0.000 1.159 195 R HN 0.851 nan 8.270 nan 0.000 0.450 196 A N 2.237 125.031 122.820 -0.043 0.000 2.586 196 A HA 0.345 4.665 4.320 0.000 0.000 0.231 196 A C 1.302 178.846 177.584 -0.068 0.000 1.055 196 A CA 1.147 53.151 52.037 -0.056 0.000 0.756 196 A CB -0.532 18.434 19.000 -0.056 0.000 0.988 196 A HN 1.282 nan 8.150 nan 0.000 0.509 197 G N 0.966 109.705 108.800 -0.101 0.000 2.284 197 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 197 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 197 G C 0.195 174.934 174.900 -0.269 0.000 1.021 197 G CA 0.504 45.510 45.100 -0.157 0.000 0.619 197 G HN 0.926 nan 8.290 nan 0.000 0.510 198 E N -0.489 119.610 120.200 -0.168 0.000 2.391 198 E HA 0.502 4.852 4.350 0.000 0.000 0.255 198 E C -0.607 175.856 176.600 -0.229 0.000 1.187 198 E CA -0.389 55.925 56.400 -0.144 0.000 0.941 198 E CB 0.521 30.240 29.700 0.032 0.000 1.010 198 E HN 0.388 nan 8.360 nan 0.000 0.458 199 Y N -0.201 120.169 120.300 0.116 0.000 2.330 199 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 199 Y C 0.127 176.137 175.900 0.184 0.000 1.036 199 Y CA -0.724 57.448 58.100 0.121 0.000 1.125 199 Y CB 1.763 40.272 38.460 0.081 0.000 1.194 199 Y HN 0.448 nan 8.280 nan 0.000 0.469 200 A N 2.392 125.418 122.820 0.344 0.000 2.413 200 A HA 0.609 4.929 4.320 0.000 0.000 0.307 200 A C -1.466 176.266 177.584 0.246 0.000 1.087 200 A CA -0.947 51.295 52.037 0.342 0.000 0.750 200 A CB 1.018 20.209 19.000 0.318 0.000 1.296 200 A HN 0.642 nan 8.150 nan 0.000 0.423 201 D N 1.313 121.835 120.400 0.203 0.000 2.274 201 D HA 0.449 5.089 4.640 0.000 0.000 0.239 201 D C -0.557 175.839 176.300 0.160 0.000 1.104 201 D CA 0.147 54.231 54.000 0.139 0.000 0.840 201 D CB 1.689 42.535 40.800 0.076 0.000 1.100 201 D HN 0.157 nan 8.370 nan 0.000 0.477 202 V N 1.568 121.525 119.914 0.072 0.000 2.435 202 V HA 0.684 4.804 4.120 0.000 0.000 0.290 202 V C 0.332 176.392 176.094 -0.058 0.000 1.030 202 V CA -0.752 61.502 62.300 -0.078 0.000 0.881 202 V CB 1.443 33.140 31.823 -0.211 0.000 0.983 202 V HN 0.662 nan 8.190 nan 0.000 0.445 203 A N 3.328 126.060 122.820 -0.147 0.000 2.340 203 A HA 1.032 5.352 4.320 0.000 0.000 0.331 203 A C 0.116 177.515 177.584 -0.307 0.000 1.140 203 A CA -0.060 51.823 52.037 -0.256 0.000 0.801 203 A CB 1.832 20.488 19.000 -0.573 0.000 1.234 203 A HN 1.379 nan 8.150 nan 0.000 0.469 204 G N -0.869 107.780 108.800 -0.252 0.000 2.579 204 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 204 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 204 G C -1.715 173.058 174.900 -0.211 0.000 1.484 204 G CA -0.449 44.508 45.100 -0.238 0.000 0.813 204 G HN 0.980 nan 8.290 nan 0.000 0.515 205 V N 2.289 122.060 119.914 -0.239 0.000 2.368 205 V HA 0.411 4.531 4.120 0.000 0.000 0.266 205 V C 1.319 177.274 176.094 -0.232 0.000 1.045 205 V CA 0.067 62.183 62.300 -0.307 0.000 0.899 205 V CB 0.547 32.062 31.823 -0.513 0.000 1.006 205 V HN 1.129 nan 8.190 nan 0.000 0.470 206 T N 3.360 117.817 114.554 -0.162 0.000 2.788 206 T HA 0.070 4.420 4.350 0.000 0.000 0.333 206 T C 0.198 174.876 174.700 -0.037 0.000 1.090 206 T CA -0.382 61.666 62.100 -0.086 0.000 1.094 206 T CB 0.184 69.027 68.868 -0.042 0.000 0.999 206 T HN 0.589 nan 8.240 nan 0.000 0.549 207 K N 1.279 121.672 120.400 -0.012 0.000 2.451 207 K HA 0.335 4.655 4.320 0.000 0.000 0.280 207 K C 0.944 177.566 176.600 0.038 0.000 1.020 207 K CA -0.061 56.240 56.287 0.024 0.000 1.008 207 K CB 0.245 32.745 32.500 0.000 0.000 0.917 207 K HN 0.800 nan 8.250 nan 0.000 0.478 208 G N 2.011 110.856 108.800 0.076 0.000 2.444 208 G HA2 0.126 4.086 3.960 0.000 0.000 0.268 208 G HA3 0.126 4.086 3.960 0.000 0.000 0.268 208 G C -0.053 174.835 174.900 -0.019 0.000 1.203 208 G CA -0.450 44.668 45.100 0.031 0.000 0.835 208 G HN 0.626 nan 8.290 nan 0.000 0.543 209 K N 0.717 121.095 120.400 -0.036 0.000 2.520 209 K HA 0.352 4.673 4.320 0.000 0.000 0.206 209 K C 1.181 177.758 176.600 -0.038 0.000 1.122 209 K CA 0.218 56.485 56.287 -0.033 0.000 1.045 209 K CB 1.067 33.551 32.500 -0.026 0.000 0.932 209 K HN 1.008 nan 8.250 nan 0.000 0.571 210 G N 1.675 110.443 108.800 -0.054 0.000 2.569 210 G HA2 -0.347 3.613 3.960 0.000 0.000 0.259 210 G HA3 -0.347 3.613 3.960 0.000 0.000 0.259 210 G C -0.023 174.861 174.900 -0.027 0.000 1.263 210 G CA -0.036 45.034 45.100 -0.049 0.000 0.928 210 G HN 0.281 nan 8.290 nan 0.000 0.572 211 T N -1.204 113.341 114.554 -0.014 0.000 2.897 211 T HA 0.664 5.014 4.350 0.000 0.000 0.294 211 T C -0.182 174.522 174.700 0.007 0.000 1.004 211 T CA 0.081 62.184 62.100 0.005 0.000 1.106 211 T CB 1.836 70.711 68.868 0.011 0.000 0.949 211 T HN 0.781 nan 8.240 nan 0.000 0.520 212 Q N 1.184 120.995 119.800 0.018 0.000 2.456 212 Q HA 0.581 4.921 4.340 0.000 0.000 0.283 212 Q C 0.254 176.282 176.000 0.045 0.000 1.084 212 Q CA -0.764 55.050 55.803 0.018 0.000 0.801 212 Q CB 2.127 30.865 28.738 -0.001 0.000 1.434 212 Q HN 1.019 nan 8.270 nan 0.000 0.419 213 G N 0.653 109.483 108.800 0.050 0.000 2.616 213 G HA2 0.328 4.288 3.960 0.000 0.000 0.268 213 G HA3 0.328 4.288 3.960 0.000 0.000 0.268 213 G C -1.813 173.160 174.900 0.121 0.000 1.213 213 G CA -0.972 44.175 45.100 0.079 0.000 0.926 213 G HN 0.322 nan 8.290 nan 0.000 0.523 214 P HA -0.088 nan 4.420 nan 0.000 0.216 214 P C 2.090 179.512 177.300 0.204 0.000 1.150 214 P CA 0.401 63.658 63.100 0.261 0.000 0.837 214 P CB 0.110 31.923 31.700 0.189 0.000 0.786 215 V N 0.793 120.782 119.914 0.125 0.000 2.233 215 V HA -0.292 3.828 4.120 0.000 0.000 0.247 215 V C 2.528 178.665 176.094 0.072 0.000 1.050 215 V CA 2.194 64.550 62.300 0.093 0.000 1.010 215 V CB -1.037 30.826 31.823 0.067 0.000 0.637 215 V HN 0.162 nan 8.190 nan 0.000 0.444 216 K N -0.160 120.267 120.400 0.046 0.000 2.103 216 K HA -0.168 4.152 4.320 0.000 0.000 0.204 216 K C 2.409 178.990 176.600 -0.031 0.000 1.052 216 K CA 1.396 57.688 56.287 0.008 0.000 0.945 216 K CB -0.116 32.384 32.500 -0.000 0.000 0.722 216 K HN 0.285 nan 8.250 nan 0.000 0.443 217 R N -1.012 119.466 120.500 -0.036 0.000 2.119 217 R HA -0.093 4.247 4.340 0.000 0.000 0.222 217 R C 0.792 176.859 176.300 -0.388 0.000 1.088 217 R CA 1.450 57.423 56.100 -0.212 0.000 0.984 217 R CB 0.051 30.230 30.300 -0.201 0.000 0.884 217 R HN 0.301 nan 8.270 nan 0.000 0.447 218 W N -1.592 119.708 121.300 0.001 0.000 2.725 218 W HA 0.349 5.009 4.660 0.000 0.000 0.336 218 W C 0.816 177.331 176.519 -0.005 0.000 1.012 218 W CA 0.271 57.614 57.345 -0.004 0.000 1.566 218 W CB 1.115 30.577 29.460 0.004 0.000 1.068 218 W HN 0.279 nan 8.180 nan 0.000 0.546 219 G N 1.355 110.261 108.800 0.176 0.000 2.136 219 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 219 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 219 G C 0.191 175.156 174.900 0.109 0.000 0.989 219 G CA 0.003 45.170 45.100 0.112 0.000 0.682 219 G HN 0.398 nan 8.290 nan 0.000 0.522 220 V N -1.916 118.076 119.914 0.130 0.000 3.096 220 V HA 0.578 4.698 4.120 0.000 0.000 0.306 220 V C 0.852 176.985 176.094 0.065 0.000 1.088 220 V CA -0.352 62.000 62.300 0.086 0.000 1.129 220 V CB 0.803 32.675 31.823 0.080 0.000 1.014 220 V HN 0.487 nan 8.190 nan 0.000 0.486 221 Q N 1.454 121.282 119.800 0.047 0.000 2.500 221 Q HA 0.361 4.701 4.340 0.000 0.000 0.215 221 Q C -0.379 175.651 176.000 0.050 0.000 1.062 221 Q CA -0.411 55.417 55.803 0.043 0.000 0.996 221 Q CB 0.605 29.362 28.738 0.032 0.000 1.239 221 Q HN 0.712 nan 8.270 nan 0.000 0.578 222 K N 0.923 121.354 120.400 0.051 0.000 2.123 222 K HA 0.340 4.660 4.320 0.000 0.000 0.248 222 K C -0.271 176.370 176.600 0.068 0.000 0.969 222 K CA -0.815 55.509 56.287 0.061 0.000 0.882 222 K CB 1.021 33.555 32.500 0.057 0.000 1.080 222 K HN 0.350 nan 8.250 nan 0.000 0.441 223 R N 1.837 122.390 120.500 0.089 0.000 2.623 223 R HA 0.066 4.406 4.340 0.000 0.000 0.271 223 R C 0.109 176.479 176.300 0.116 0.000 1.043 223 R CA 0.219 56.384 56.100 0.109 0.000 1.083 223 R CB 0.243 30.639 30.300 0.161 0.000 0.974 223 R HN 0.321 nan 8.270 nan 0.000 0.436 224 K N 0.831 121.318 120.400 0.144 0.000 2.221 224 K HA 0.372 4.692 4.320 0.000 0.000 0.243 224 K C 0.826 177.499 176.600 0.121 0.000 0.968 224 K CA -0.094 56.268 56.287 0.124 0.000 0.846 224 K CB 1.597 34.161 32.500 0.105 0.000 1.141 224 K HN 0.757 nan 8.250 nan 0.000 0.434 225 G N 2.094 110.926 108.800 0.054 0.000 2.661 225 G HA2 -0.441 3.519 3.960 0.000 0.000 0.327 225 G HA3 -0.441 3.519 3.960 0.000 0.000 0.327 225 G C 1.078 175.946 174.900 -0.053 0.000 1.320 225 G CA 1.176 46.274 45.100 -0.004 0.000 0.997 225 G HN 0.705 nan 8.290 nan 0.000 0.543 226 K N -0.485 119.813 120.400 -0.170 0.000 2.113 226 K HA -0.220 4.100 4.320 0.000 0.000 0.208 226 K C 2.340 178.826 176.600 -0.190 0.000 1.047 226 K CA 2.157 58.317 56.287 -0.211 0.000 0.928 226 K CB -0.313 32.007 32.500 -0.299 0.000 0.716 226 K HN 0.673 nan 8.250 nan 0.000 0.446 227 H N -0.379 118.707 119.070 0.028 0.000 2.387 227 H HA -0.096 4.460 4.556 0.000 0.000 0.299 227 H C 1.887 177.268 175.328 0.087 0.000 1.099 227 H CA 1.375 57.444 56.048 0.036 0.000 1.315 227 H CB -0.323 29.442 29.762 0.005 0.000 1.380 227 H HN 0.371 nan 8.280 nan 0.000 0.513 228 A N 0.946 123.861 122.820 0.159 0.000 2.216 228 A HA -0.095 4.225 4.320 0.000 0.000 0.214 228 A C 2.202 179.854 177.584 0.113 0.000 1.160 228 A CA 0.836 52.954 52.037 0.135 0.000 0.725 228 A CB -0.245 18.811 19.000 0.092 0.000 0.784 228 A HN 0.293 nan 8.150 nan 0.000 0.472 229 R N -1.468 119.092 120.500 0.100 0.000 2.476 229 R HA 0.096 4.436 4.340 0.000 0.000 0.276 229 R C 1.065 177.434 176.300 0.115 0.000 0.941 229 R CA -0.056 56.092 56.100 0.081 0.000 1.088 229 R CB 0.251 30.575 30.300 0.041 0.000 1.216 229 R HN 0.364 nan 8.270 nan 0.000 0.533 230 Q N -0.610 119.308 119.800 0.198 0.000 2.378 230 Q HA 0.122 4.462 4.340 0.000 0.000 0.205 230 Q C 1.180 177.398 176.000 0.363 0.000 0.954 230 Q CA 1.240 57.214 55.803 0.284 0.000 0.901 230 Q CB 0.925 29.856 28.738 0.321 0.000 0.981 230 Q HN 0.502 nan 8.270 nan 0.000 0.483 231 G N -1.863 107.106 108.800 0.281 0.000 2.559 231 G HA2 -0.096 3.864 3.960 0.000 0.000 0.202 231 G HA3 -0.096 3.864 3.960 0.000 0.000 0.202 231 G C -0.653 174.071 174.900 -0.293 0.000 0.992 231 G CA -0.729 44.291 45.100 -0.133 0.000 0.764 231 G HN 0.099 nan 8.290 nan 0.000 0.525 232 W N 0.489 121.805 121.300 0.027 0.000 2.538 232 W HA 0.645 5.305 4.660 0.000 0.000 0.322 232 W C 0.492 177.032 176.519 0.034 0.000 1.028 232 W CA -0.740 56.621 57.345 0.027 0.000 1.228 232 W CB 1.405 30.882 29.460 0.027 0.000 1.356 232 W HN 0.041 nan 8.180 nan 0.000 0.452 233 R N 0.780 121.395 120.500 0.191 0.000 2.306 233 R HA 0.162 4.502 4.340 0.000 0.000 0.183 233 R C 1.086 177.455 176.300 0.114 0.000 0.937 233 R CA 0.286 56.464 56.100 0.130 0.000 1.118 233 R CB 0.548 30.891 30.300 0.072 0.000 1.224 233 R HN 0.232 nan 8.270 nan 0.000 0.597 234 R N 1.123 121.683 120.500 0.099 0.000 2.767 234 R HA 0.304 4.644 4.340 0.000 0.000 0.377 234 R C -0.576 175.785 176.300 0.101 0.000 1.151 234 R CA -0.141 56.011 56.100 0.087 0.000 1.046 234 R CB 0.941 31.279 30.300 0.062 0.000 1.404 234 R HN -0.111 nan 8.270 nan 0.000 0.580 235 R N 1.291 121.876 120.500 0.142 0.000 2.562 235 R HA 0.400 4.740 4.340 0.000 0.000 0.298 235 R C 0.497 176.867 176.300 0.117 0.000 0.961 235 R CA -0.786 55.405 56.100 0.151 0.000 0.881 235 R CB 1.851 32.302 30.300 0.251 0.000 1.159 235 R HN 0.132 nan 8.270 nan 0.000 0.450 236 I N -0.918 119.696 120.570 0.073 0.000 3.194 236 I HA 0.168 4.338 4.170 0.000 0.000 0.283 236 I C 1.284 177.400 176.117 -0.001 0.000 1.199 236 I CA 0.032 61.349 61.300 0.027 0.000 1.328 236 I CB 0.537 38.540 38.000 0.004 0.000 1.404 236 I HN 0.684 nan 8.210 nan 0.000 0.618 237 G N 2.703 111.477 108.800 -0.044 0.000 2.433 237 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 237 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 237 G C 0.484 175.334 174.900 -0.084 0.000 1.186 237 G CA 0.938 45.983 45.100 -0.091 0.000 0.779 237 G HN 0.995 nan 8.290 nan 0.000 0.543 238 N N -1.602 117.062 118.700 -0.059 0.000 2.823 238 N HA 0.206 4.946 4.740 0.000 0.000 0.251 238 N C -0.157 175.328 175.510 -0.041 0.000 1.392 238 N CA -0.722 52.297 53.050 -0.052 0.000 0.864 238 N CB 1.018 39.469 38.487 -0.060 0.000 1.481 238 N HN -0.021 nan 8.380 nan 0.000 0.508 239 L N -0.075 121.126 121.223 -0.036 0.000 2.612 239 L HA 0.375 4.716 4.340 0.000 0.000 0.230 239 L C 1.036 177.884 176.870 -0.036 0.000 1.140 239 L CA 0.416 55.234 54.840 -0.036 0.000 0.896 239 L CB -0.711 41.332 42.059 -0.027 0.000 1.065 239 L HN 0.944 nan 8.230 nan 0.000 0.447 240 G N -0.256 108.525 108.800 -0.031 0.000 2.369 240 G HA2 0.041 4.001 3.960 0.000 0.000 0.307 240 G HA3 0.041 4.001 3.960 0.000 0.000 0.307 240 G C -3.050 171.851 174.900 0.003 0.000 1.327 240 G CA -0.922 44.167 45.100 -0.018 0.000 0.963 240 G HN -0.166 nan 8.290 nan 0.000 0.590 241 P HA 0.171 nan 4.420 nan 0.000 0.279 241 P C 0.451 177.836 177.300 0.142 0.000 1.282 241 P CA -0.454 62.693 63.100 0.078 0.000 0.788 241 P CB 0.933 32.675 31.700 0.070 0.000 1.139 242 W N 0.742 122.029 121.300 -0.022 0.000 2.355 242 W HA -0.034 4.626 4.660 0.000 0.000 0.309 242 W C -0.033 176.477 176.519 -0.016 0.000 1.206 242 W CA 1.342 58.676 57.345 -0.018 0.000 1.284 242 W CB -0.530 28.921 29.460 -0.016 0.000 1.145 242 W HN 0.286 nan 8.180 nan 0.000 0.502 243 N N 0.754 119.624 118.700 0.283 0.000 2.284 243 N HA 0.207 4.947 4.740 0.000 0.000 0.300 243 N C -2.539 173.018 175.510 0.077 0.000 1.047 243 N CA -1.171 51.965 53.050 0.145 0.000 0.821 243 N CB 2.030 40.548 38.487 0.051 0.000 1.337 243 N HN -0.195 nan 8.380 nan 0.000 0.482 244 P HA 0.070 nan 4.420 nan 0.000 0.271 244 P C -0.353 176.993 177.300 0.077 0.000 1.216 244 P CA -0.187 62.947 63.100 0.057 0.000 0.771 244 P CB 0.391 32.109 31.700 0.030 0.000 0.864 245 S N 4.327 120.085 115.700 0.097 0.000 4.175 245 S HA 0.249 4.719 4.470 0.000 0.000 0.193 245 S C 0.571 175.197 174.600 0.045 0.000 1.373 245 S CA -0.660 57.596 58.200 0.093 0.000 0.908 245 S CB -0.926 62.350 63.200 0.126 0.000 1.547 245 S HN 0.647 nan 8.310 nan 0.000 0.440 246 R N -1.588 118.929 120.500 0.029 0.000 2.687 246 R HA 0.452 4.792 4.340 0.000 0.000 0.265 246 R C -2.054 174.248 176.300 0.004 0.000 1.048 246 R CA -1.035 55.073 56.100 0.013 0.000 0.884 246 R CB 0.486 30.794 30.300 0.015 0.000 1.258 246 R HN 0.060 nan 8.270 nan 0.000 0.469 247 V N 2.557 122.468 119.914 -0.004 0.000 2.461 247 V HA 0.325 4.445 4.120 0.000 0.000 0.275 247 V C 0.678 176.762 176.094 -0.017 0.000 1.047 247 V CA -0.391 61.901 62.300 -0.014 0.000 0.955 247 V CB 1.046 32.859 31.823 -0.016 0.000 0.988 247 V HN 0.556 nan 8.190 nan 0.000 0.471 248 R N 2.611 123.096 120.500 -0.026 0.000 2.441 248 R HA 0.163 4.503 4.340 0.000 0.000 0.284 248 R C 1.549 177.820 176.300 -0.047 0.000 1.070 248 R CA 0.335 56.417 56.100 -0.031 0.000 1.047 248 R CB 1.016 31.295 30.300 -0.034 0.000 1.016 248 R HN 0.929 nan 8.270 nan 0.000 0.477 249 S N 0.291 115.969 115.700 -0.037 0.000 2.500 249 S HA -0.149 4.321 4.470 0.000 0.000 0.239 249 S C 1.606 176.151 174.600 -0.092 0.000 0.989 249 S CA 1.532 59.707 58.200 -0.042 0.000 0.951 249 S CB -0.319 62.874 63.200 -0.012 0.000 0.759 249 S HN 0.826 nan 8.310 nan 0.000 0.523 250 T N -0.590 113.899 114.554 -0.108 0.000 3.113 250 T HA 0.191 4.541 4.350 0.000 0.000 0.256 250 T C 0.617 175.158 174.700 -0.265 0.000 1.131 250 T CA 0.265 62.264 62.100 -0.169 0.000 1.074 250 T CB -0.615 68.185 68.868 -0.114 0.000 0.944 250 T HN 0.355 nan 8.240 nan 0.000 0.516 251 V N 4.131 123.910 119.914 -0.224 0.000 2.614 251 V HA 0.388 4.508 4.120 0.000 0.000 0.291 251 V C -2.312 173.541 176.094 -0.402 0.000 1.049 251 V CA -2.543 59.607 62.300 -0.249 0.000 1.038 251 V CB 0.817 32.553 31.823 -0.144 0.000 0.980 251 V HN 0.215 nan 8.190 nan 0.000 0.481 252 P HA 0.214 nan 4.420 nan 0.000 0.270 252 P C -0.928 176.202 177.300 -0.283 0.000 1.242 252 P CA 0.250 62.883 63.100 -0.778 0.000 0.768 252 P CB 0.512 31.907 31.700 -0.509 0.000 0.820 253 Q N 0.688 120.420 119.800 -0.113 0.000 2.528 253 Q HA 0.259 4.599 4.340 0.000 0.000 0.289 253 Q C -0.113 176.053 176.000 0.278 0.000 1.091 253 Q CA -1.015 54.849 55.803 0.102 0.000 0.797 253 Q CB 1.957 30.728 28.738 0.055 0.000 1.466 253 Q HN 0.472 nan 8.270 nan 0.000 0.436 254 Q N 0.251 120.160 119.800 0.182 0.000 2.474 254 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 254 Q C -0.416 175.676 176.000 0.154 0.000 1.048 254 Q CA 1.010 56.907 55.803 0.158 0.000 0.922 254 Q CB 0.519 29.316 28.738 0.098 0.000 1.288 254 Q HN 0.803 nan 8.270 nan 0.000 0.484 255 G N 1.474 110.343 108.800 0.115 0.000 2.343 255 G HA2 -0.041 3.919 3.960 0.000 0.000 0.289 255 G HA3 -0.041 3.919 3.960 0.000 0.000 0.289 255 G C -1.561 173.382 174.900 0.071 0.000 1.295 255 G CA -0.833 44.327 45.100 0.100 0.000 0.869 255 G HN 0.541 nan 8.290 nan 0.000 0.522 256 Q N 0.852 120.697 119.800 0.075 0.000 2.300 256 Q HA 0.444 4.784 4.340 0.000 0.000 0.280 256 Q C 0.247 176.298 176.000 0.084 0.000 1.033 256 Q CA 0.933 56.768 55.803 0.053 0.000 0.903 256 Q CB 0.644 29.415 28.738 0.056 0.000 1.195 256 Q HN 0.999 nan 8.270 nan 0.000 0.386 257 T N -0.198 114.374 114.554 0.031 0.000 2.879 257 T HA 0.734 5.084 4.350 0.000 0.000 0.290 257 T C 0.029 174.728 174.700 -0.002 0.000 0.993 257 T CA 0.025 62.167 62.100 0.070 0.000 0.975 257 T CB 1.664 70.522 68.868 -0.017 0.000 0.981 257 T HN 0.830 nan 8.240 nan 0.000 0.439 258 G N 1.745 110.562 108.800 0.029 0.000 2.707 258 G HA2 0.234 4.194 3.960 0.000 0.000 0.686 258 G HA3 0.234 4.194 3.960 0.000 0.000 0.686 258 G C -0.372 174.310 174.900 -0.362 0.000 1.315 258 G CA -0.025 45.021 45.100 -0.090 0.000 0.832 258 G HN 2.163 nan 8.290 nan 0.000 0.573 259 Y N -0.220 119.891 120.300 -0.314 0.000 3.305 259 Y HA -0.214 4.336 4.550 0.000 0.000 0.209 259 Y C 0.462 176.139 175.900 -0.372 0.000 1.354 259 Y CA 1.875 59.801 58.100 -0.289 0.000 1.392 259 Y CB -1.745 36.566 38.460 -0.248 0.000 1.446 259 Y HN 0.997 nan 8.280 nan 0.000 0.553 260 H N -0.594 118.389 119.070 -0.144 0.000 2.771 260 H HA 0.519 5.075 4.556 0.000 0.000 0.367 260 H C -0.163 175.055 175.328 -0.182 0.000 1.172 260 H CA -0.581 55.386 56.048 -0.136 0.000 1.186 260 H CB 1.076 30.800 29.762 -0.062 0.000 1.790 260 H HN 0.384 nan 8.280 nan 0.000 0.556 261 Q N 1.703 121.494 119.800 -0.015 0.000 2.299 261 Q HA 0.354 4.694 4.340 0.000 0.000 0.246 261 Q C -0.764 175.223 176.000 -0.021 0.000 0.935 261 Q CA -0.706 55.047 55.803 -0.083 0.000 0.887 261 Q CB 0.643 29.315 28.738 -0.109 0.000 1.223 261 Q HN 0.485 nan 8.270 nan 0.000 0.439 262 R N 2.297 122.763 120.500 -0.055 0.000 2.584 262 R HA 0.346 4.686 4.340 0.000 0.000 0.276 262 R C -1.468 174.809 176.300 -0.038 0.000 1.046 262 R CA -0.628 55.470 56.100 -0.003 0.000 0.906 262 R CB 2.319 32.612 30.300 -0.010 0.000 1.215 262 R HN 0.656 nan 8.270 nan 0.000 0.449 263 T N 1.912 116.473 114.554 0.011 0.000 2.874 263 T HA 0.188 4.538 4.350 0.000 0.000 0.321 263 T C -0.179 174.551 174.700 0.050 0.000 1.075 263 T CA -0.436 61.681 62.100 0.029 0.000 0.966 263 T CB 0.873 69.785 68.868 0.073 0.000 1.001 263 T HN 0.384 nan 8.240 nan 0.000 0.476 264 E N 3.823 124.041 120.200 0.029 0.000 2.105 264 E HA 0.300 4.650 4.350 0.000 0.000 0.285 264 E C -0.265 176.363 176.600 0.047 0.000 1.055 264 E CA -0.709 55.709 56.400 0.031 0.000 0.843 264 E CB 0.256 29.957 29.700 0.003 0.000 1.067 264 E HN 0.287 nan 8.360 nan 0.000 0.398 265 L N 4.050 125.300 121.223 0.046 0.000 2.473 265 L HA 0.039 4.379 4.340 0.000 0.000 0.268 265 L C 0.223 177.121 176.870 0.046 0.000 1.215 265 L CA 0.312 55.178 54.840 0.043 0.000 0.823 265 L CB 0.011 42.083 42.059 0.020 0.000 1.099 265 L HN 0.658 nan 8.230 nan 0.000 0.483 266 N N 1.110 119.841 118.700 0.052 0.000 2.652 266 N HA -0.202 4.538 4.740 0.000 0.000 0.281 266 N C -0.821 174.790 175.510 0.168 0.000 1.084 266 N CA 0.721 53.806 53.050 0.058 0.000 0.775 266 N CB -0.802 37.606 38.487 -0.131 0.000 0.923 266 N HN 0.370 nan 8.380 nan 0.000 0.558 267 K N 1.403 121.950 120.400 0.245 0.000 2.265 267 K HA 0.250 4.570 4.320 0.000 0.000 0.267 267 K C 0.663 177.439 176.600 0.294 0.000 0.994 267 K CA -0.488 55.939 56.287 0.232 0.000 0.860 267 K CB 1.916 34.508 32.500 0.153 0.000 1.099 267 K HN 0.298 nan 8.250 nan 0.000 0.448 268 R N 3.703 124.361 120.500 0.265 0.000 2.389 268 R HA 0.195 4.535 4.340 0.000 0.000 0.295 268 R C -0.288 176.006 176.300 -0.009 0.000 1.075 268 R CA -0.357 55.749 56.100 0.011 0.000 1.005 268 R CB 0.370 30.653 30.300 -0.028 0.000 0.987 268 R HN 0.493 nan 8.270 nan 0.000 0.452 269 L N 6.993 128.175 121.223 -0.068 0.000 2.312 269 L HA 0.126 4.466 4.340 0.000 0.000 0.287 269 L C 1.251 178.088 176.870 -0.054 0.000 1.091 269 L CA -0.541 54.273 54.840 -0.044 0.000 0.846 269 L CB 0.796 42.816 42.059 -0.064 0.000 1.219 269 L HN 0.700 nan 8.230 nan 0.000 0.439 270 I N 1.024 121.583 120.570 -0.018 0.000 2.614 270 I HA -0.034 4.136 4.170 0.000 0.000 0.258 270 I C 0.540 176.655 176.117 -0.003 0.000 1.189 270 I CA 1.236 62.531 61.300 -0.009 0.000 1.462 270 I CB -0.772 37.238 38.000 0.017 0.000 1.092 270 I HN 0.687 nan 8.210 nan 0.000 0.442 271 D N -0.609 119.791 120.400 -0.001 0.000 2.738 271 D HA 0.282 4.922 4.640 0.000 0.000 0.229 271 D C -1.231 175.040 176.300 -0.049 0.000 1.200 271 D CA -0.377 53.619 54.000 -0.006 0.000 0.746 271 D CB 1.124 41.957 40.800 0.054 0.000 1.597 271 D HN -0.102 nan 8.370 nan 0.000 0.471 272 I N 2.816 123.304 120.570 -0.137 0.000 2.411 272 I HA 0.696 4.866 4.170 0.000 0.000 0.284 272 I C 0.910 176.797 176.117 -0.383 0.000 1.012 272 I CA -0.394 60.754 61.300 -0.253 0.000 1.119 272 I CB 1.594 39.469 38.000 -0.208 0.000 1.261 272 I HN 0.400 nan 8.210 nan 0.000 0.448 273 G N 4.616 112.932 108.800 -0.807 0.000 3.247 273 G HA2 0.719 4.679 3.960 0.000 0.000 0.226 273 G HA3 0.719 4.679 3.960 0.000 0.000 0.226 273 G C -1.454 172.975 174.900 -0.787 0.000 1.220 273 G CA -0.285 44.325 45.100 -0.817 0.000 0.875 273 G HN 0.521 nan 8.290 nan 0.000 0.606 274 E N -1.830 118.093 120.200 -0.461 0.000 2.451 274 E HA 0.495 4.845 4.350 0.000 0.000 0.295 274 E C -0.291 176.393 176.600 0.139 0.000 0.966 274 E CA 0.183 56.531 56.400 -0.087 0.000 0.808 274 E CB 1.272 30.934 29.700 -0.064 0.000 1.242 274 E HN 1.765 nan 8.360 nan 0.000 0.412 275 G N 3.014 111.966 108.800 0.253 0.000 2.280 275 G HA2 -0.035 3.925 3.960 0.000 0.000 0.277 275 G HA3 -0.035 3.925 3.960 0.000 0.000 0.277 275 G C -0.779 174.243 174.900 0.204 0.000 1.288 275 G CA 0.039 45.260 45.100 0.202 0.000 1.075 275 G HN 0.652 nan 8.290 nan 0.000 0.480 276 D N -0.498 119.973 120.400 0.118 0.000 2.501 276 D HA 0.239 4.879 4.640 0.000 0.000 0.224 276 D C 1.158 177.456 176.300 -0.003 0.000 1.202 276 D CA 0.386 54.414 54.000 0.047 0.000 0.829 276 D CB 0.579 41.396 40.800 0.029 0.000 1.023 276 D HN 0.406 nan 8.370 nan 0.000 0.499 277 E N 1.469 121.688 120.200 0.032 0.000 2.070 277 E HA -0.108 4.242 4.350 0.000 0.000 0.197 277 E C -0.591 175.945 176.600 -0.107 0.000 1.004 277 E CA 1.862 58.259 56.400 -0.004 0.000 0.805 277 E CB -0.842 28.909 29.700 0.086 0.000 0.744 277 E HN 0.387 nan 8.360 nan 0.000 0.451 278 P HA -0.023 nan 4.420 nan 0.000 0.227 278 P C -0.057 177.185 177.300 -0.096 0.000 1.161 278 P CA 0.752 63.712 63.100 -0.232 0.000 0.788 278 P CB 0.121 31.515 31.700 -0.510 0.000 0.822 279 T N 1.116 115.597 114.554 -0.122 0.000 2.937 279 T HA 0.111 4.461 4.350 0.000 0.000 0.316 279 T C 0.417 174.851 174.700 -0.443 0.000 1.079 279 T CA 0.302 62.214 62.100 -0.314 0.000 1.131 279 T CB 0.663 69.411 68.868 -0.201 0.000 1.000 279 T HN -0.231 nan 8.240 nan 0.000 0.549 280 V N 2.669 122.099 119.914 -0.807 0.000 2.713 280 V HA 0.191 4.311 4.120 0.000 0.000 0.307 280 V C 0.012 175.912 176.094 -0.323 0.000 1.052 280 V CA -0.878 61.127 62.300 -0.492 0.000 0.967 280 V CB 1.811 33.333 31.823 -0.502 0.000 1.019 280 V HN 0.827 nan 8.190 nan 0.000 0.459 281 D N 3.147 123.439 120.400 -0.180 0.000 2.451 281 D HA 0.374 5.014 4.640 0.000 0.000 0.254 281 D C 1.039 177.280 176.300 -0.099 0.000 1.204 281 D CA 1.704 55.637 54.000 -0.112 0.000 0.896 281 D CB 0.757 41.520 40.800 -0.063 0.000 1.136 281 D HN 0.951 nan 8.370 nan 0.000 0.499 282 G N 1.509 110.258 108.800 -0.085 0.000 2.234 282 G HA2 0.023 3.983 3.960 0.000 0.000 0.235 282 G HA3 0.023 3.983 3.960 0.000 0.000 0.235 282 G C 0.631 175.492 174.900 -0.064 0.000 0.997 282 G CA 0.122 45.188 45.100 -0.057 0.000 0.623 282 G HN 1.382 nan 8.290 nan 0.000 0.514 283 G N -1.069 107.653 108.800 -0.129 0.000 2.712 283 G HA2 0.234 4.194 3.960 0.000 0.000 0.686 283 G HA3 0.234 4.194 3.960 0.000 0.000 0.686 283 G C -0.229 174.621 174.900 -0.083 0.000 1.181 283 G CA -0.201 44.823 45.100 -0.126 0.000 0.762 283 G HN 1.211 nan 8.290 nan 0.000 0.641 284 F N 0.493 120.500 119.950 0.094 0.000 2.578 284 F HA 0.279 4.806 4.527 0.000 0.000 0.381 284 F C 1.731 177.600 175.800 0.115 0.000 1.069 284 F CA -0.221 57.839 58.000 0.101 0.000 1.231 284 F CB 0.744 39.825 39.000 0.136 0.000 1.086 284 F HN 0.373 nan 8.300 nan 0.000 0.564 285 V N 5.631 125.697 119.914 0.253 0.000 2.644 285 V HA -0.158 3.962 4.120 0.000 0.000 0.305 285 V C 0.910 177.111 176.094 0.178 0.000 1.053 285 V CA 0.060 62.458 62.300 0.163 0.000 1.186 285 V CB 0.039 31.930 31.823 0.113 0.000 0.895 285 V HN 0.995 nan 8.190 nan 0.000 0.490 286 N N 1.857 120.638 118.700 0.134 0.000 2.815 286 N HA -0.272 4.468 4.740 0.000 0.000 0.247 286 N C 0.189 175.811 175.510 0.186 0.000 1.030 286 N CA 2.046 55.169 53.050 0.122 0.000 0.881 286 N CB -0.852 37.696 38.487 0.102 0.000 1.134 286 N HN 0.914 nan 8.380 nan 0.000 0.582 287 Y N -0.593 119.760 120.300 0.088 0.000 3.127 287 Y HA 0.507 5.057 4.550 0.000 0.000 0.196 287 Y C 1.430 177.390 175.900 0.100 0.000 0.920 287 Y CA 1.762 59.918 58.100 0.094 0.000 1.664 287 Y CB 0.380 38.911 38.460 0.118 0.000 1.399 287 Y HN 0.143 nan 8.280 nan 0.000 0.435 288 G N 0.356 109.283 108.800 0.212 0.000 2.332 288 G HA2 0.128 4.088 3.960 0.000 0.000 0.265 288 G HA3 0.128 4.088 3.960 0.000 0.000 0.265 288 G C -1.699 173.335 174.900 0.223 0.000 1.329 288 G CA -0.811 44.322 45.100 0.055 0.000 0.949 288 G HN 0.164 nan 8.290 nan 0.000 0.476 289 E N -0.732 119.530 120.200 0.104 0.000 2.204 289 E HA 0.569 4.919 4.350 0.000 0.000 0.276 289 E C -0.638 176.078 176.600 0.193 0.000 0.974 289 E CA -0.768 55.695 56.400 0.105 0.000 0.815 289 E CB 2.725 32.436 29.700 0.019 0.000 1.119 289 E HN 0.323 nan 8.360 nan 0.000 0.393 290 V N 2.115 122.163 119.914 0.223 0.000 2.472 290 V HA 0.304 4.424 4.120 0.000 0.000 0.290 290 V C -0.566 175.607 176.094 0.133 0.000 1.037 290 V CA -0.329 62.115 62.300 0.239 0.000 0.908 290 V CB 1.621 33.626 31.823 0.303 0.000 0.985 290 V HN 0.759 nan 8.190 nan 0.000 0.454 291 D N 2.449 122.935 120.400 0.142 0.000 2.684 291 D HA 0.521 5.161 4.640 0.000 0.000 0.233 291 D C -0.242 176.139 176.300 0.135 0.000 1.374 291 D CA 0.761 54.833 54.000 0.119 0.000 0.906 291 D CB 0.390 41.236 40.800 0.076 0.000 1.526 291 D HN 0.925 nan 8.370 nan 0.000 0.518 292 G N 1.402 110.315 108.800 0.188 0.000 2.323 292 G HA2 0.353 4.313 3.960 0.000 0.000 0.291 292 G HA3 0.353 4.313 3.960 0.000 0.000 0.291 292 G C -3.020 172.007 174.900 0.211 0.000 1.278 292 G CA -0.799 44.398 45.100 0.163 0.000 0.860 292 G HN 0.085 nan 8.290 nan 0.000 0.504 293 P HA 0.414 nan 4.420 nan 0.000 0.265 293 P C -1.058 176.345 177.300 0.172 0.000 1.193 293 P CA 0.505 63.646 63.100 0.067 0.000 0.765 293 P CB 0.138 31.872 31.700 0.057 0.000 0.823 294 Y N -0.518 119.801 120.300 0.032 0.000 2.840 294 Y HA 0.835 5.385 4.550 0.000 0.000 0.324 294 Y C -1.252 174.631 175.900 -0.028 0.000 1.378 294 Y CA -1.058 57.058 58.100 0.027 0.000 1.077 294 Y CB 0.521 39.007 38.460 0.044 0.000 1.361 294 Y HN 0.211 nan 8.280 nan 0.000 0.459 295 T N 2.165 116.909 114.554 0.317 0.000 2.956 295 T HA 0.515 4.865 4.350 0.000 0.000 0.312 295 T C -1.437 173.394 174.700 0.218 0.000 1.151 295 T CA -0.646 61.527 62.100 0.122 0.000 1.024 295 T CB 1.474 70.271 68.868 -0.117 0.000 1.140 295 T HN 0.688 nan 8.240 nan 0.000 0.473 296 L N 2.830 124.148 121.223 0.159 0.000 2.313 296 L HA 0.509 4.849 4.340 0.000 0.000 0.273 296 L C -0.292 176.617 176.870 0.064 0.000 1.028 296 L CA -0.908 53.996 54.840 0.107 0.000 0.871 296 L CB 1.083 43.208 42.059 0.111 0.000 1.242 296 L HN 0.369 nan 8.230 nan 0.000 0.434 297 V N 3.122 123.078 119.914 0.071 0.000 2.649 297 V HA 0.132 4.252 4.120 0.000 0.000 0.292 297 V C 0.568 176.695 176.094 0.055 0.000 1.055 297 V CA -0.581 61.768 62.300 0.081 0.000 1.023 297 V CB 1.670 33.568 31.823 0.125 0.000 0.992 297 V HN 0.621 nan 8.190 nan 0.000 0.480 298 K N 3.341 123.777 120.400 0.060 0.000 2.368 298 K HA 0.456 4.776 4.320 0.000 0.000 0.282 298 K C 0.854 177.485 176.600 0.052 0.000 1.035 298 K CA 0.920 57.241 56.287 0.058 0.000 0.973 298 K CB 0.134 32.678 32.500 0.074 0.000 0.957 298 K HN 1.047 nan 8.250 nan 0.000 0.474 299 G N 2.533 111.357 108.800 0.040 0.000 2.528 299 G HA2 -0.299 3.661 3.960 0.000 0.000 0.262 299 G HA3 -0.299 3.661 3.960 0.000 0.000 0.262 299 G C -0.497 174.407 174.900 0.008 0.000 1.200 299 G CA -0.000 45.115 45.100 0.026 0.000 0.951 299 G HN 0.913 nan 8.290 nan 0.000 0.566 300 S N -1.370 114.329 115.700 -0.001 0.000 2.690 300 S HA 0.826 5.296 4.470 0.000 0.000 0.291 300 S C -0.498 174.083 174.600 -0.031 0.000 1.138 300 S CA -0.106 58.080 58.200 -0.022 0.000 1.013 300 S CB 2.359 65.543 63.200 -0.027 0.000 1.053 300 S HN 1.651 nan 8.310 nan 0.000 0.539 301 V N 2.300 122.181 119.914 -0.055 0.000 2.841 301 V HA 0.535 4.655 4.120 0.000 0.000 0.310 301 V C -2.349 173.691 176.094 -0.090 0.000 1.090 301 V CA -1.893 60.359 62.300 -0.079 0.000 0.930 301 V CB 2.120 33.882 31.823 -0.102 0.000 1.014 301 V HN 0.945 nan 8.190 nan 0.000 0.425 302 P HA 0.381 nan 4.420 nan 0.000 0.269 302 P C 0.144 177.381 177.300 -0.106 0.000 1.209 302 P CA 0.969 64.011 63.100 -0.098 0.000 0.776 302 P CB 0.852 32.490 31.700 -0.104 0.000 0.876 303 G N 2.325 111.074 108.800 -0.084 0.000 2.707 303 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 303 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 303 G C -3.224 171.647 174.900 -0.048 0.000 1.315 303 G CA -0.696 44.362 45.100 -0.069 0.000 0.832 303 G HN 0.617 nan 8.290 nan 0.000 0.573 304 P HA 0.396 nan 4.420 nan 0.000 0.284 304 P C -0.776 176.523 177.300 -0.002 0.000 1.287 304 P CA -0.621 62.477 63.100 -0.004 0.000 0.824 304 P CB 0.957 32.673 31.700 0.027 0.000 1.180 305 D N 1.030 121.432 120.400 0.004 0.000 2.455 305 D HA 0.017 4.657 4.640 0.000 0.000 0.241 305 D C 0.832 177.220 176.300 0.146 0.000 1.138 305 D CA 0.653 54.657 54.000 0.007 0.000 0.877 305 D CB 0.308 41.130 40.800 0.035 0.000 1.187 305 D HN 0.452 nan 8.370 nan 0.000 0.451 306 K N -0.307 120.221 120.400 0.213 0.000 3.582 306 K HA -0.176 4.144 4.320 0.000 0.000 0.257 306 K C 0.681 177.467 176.600 0.311 0.000 1.145 306 K CA 0.490 56.981 56.287 0.340 0.000 1.005 306 K CB -0.683 31.969 32.500 0.254 0.000 1.309 306 K HN 0.382 nan 8.250 nan 0.000 0.540 307 R N 1.915 122.518 120.500 0.172 0.000 2.490 307 R HA 0.254 4.594 4.340 0.000 0.000 0.280 307 R C -0.191 176.120 176.300 0.018 0.000 1.077 307 R CA -0.390 55.776 56.100 0.111 0.000 1.065 307 R CB 0.451 30.763 30.300 0.020 0.000 1.003 307 R HN 0.128 nan 8.270 nan 0.000 0.470 308 L N 5.254 126.430 121.223 -0.079 0.000 2.416 308 L HA 0.212 4.552 4.340 0.000 0.000 0.272 308 L C -0.857 175.823 176.870 -0.316 0.000 1.161 308 L CA 0.165 54.769 54.840 -0.394 0.000 0.845 308 L CB 1.201 43.066 42.059 -0.323 0.000 1.119 308 L HN 0.421 nan 8.230 nan 0.000 0.464 309 V N 2.825 122.513 119.914 -0.378 0.000 2.962 309 V HA 0.731 4.851 4.120 0.000 0.000 0.313 309 V C -0.357 175.492 176.094 -0.409 0.000 1.099 309 V CA -1.043 61.026 62.300 -0.385 0.000 0.971 309 V CB 1.866 33.432 31.823 -0.427 0.000 1.028 309 V HN 0.793 nan 8.190 nan 0.000 0.430 310 R N 1.641 121.889 120.500 -0.421 0.000 2.637 310 R HA 0.693 5.033 4.340 0.000 0.000 0.291 310 R C -1.748 174.473 176.300 -0.132 0.000 0.963 310 R CA -0.372 55.610 56.100 -0.197 0.000 0.901 310 R CB 2.258 32.406 30.300 -0.253 0.000 1.160 310 R HN 0.740 nan 8.270 nan 0.000 0.457 311 F N 1.458 121.589 119.950 0.301 0.000 2.492 311 F HA 0.567 5.094 4.527 0.000 0.000 0.327 311 F C 0.650 176.676 175.800 0.376 0.000 1.079 311 F CA -0.721 57.400 58.000 0.203 0.000 0.967 311 F CB 1.525 40.396 39.000 -0.216 0.000 1.169 311 F HN 0.180 nan 8.300 nan 0.000 0.472 312 R N 2.487 123.269 120.500 0.469 0.000 2.561 312 R HA 0.418 4.758 4.340 0.000 0.000 0.266 312 R C -3.535 173.001 176.300 0.393 0.000 1.091 312 R CA -1.930 54.342 56.100 0.286 0.000 0.927 312 R CB 2.376 32.329 30.300 -0.578 0.000 1.240 312 R HN 0.260 nan 8.270 nan 0.000 0.449 313 P HA 0.020 nan 4.420 nan 0.000 0.263 313 P C -0.497 176.889 177.300 0.144 0.000 1.195 313 P CA 0.294 63.518 63.100 0.207 0.000 0.762 313 P CB 0.707 32.389 31.700 -0.030 0.000 0.799 314 A N 3.716 126.645 122.820 0.182 0.000 2.608 314 A HA -0.008 4.312 4.320 0.000 0.000 0.239 314 A C 1.432 179.048 177.584 0.053 0.000 1.018 314 A CA 0.583 52.691 52.037 0.118 0.000 0.766 314 A CB -0.456 18.637 19.000 0.155 0.000 0.928 314 A HN 0.571 nan 8.150 nan 0.000 0.512 315 V N 0.546 120.469 119.914 0.014 0.000 3.471 315 V HA 0.258 4.378 4.120 0.000 0.000 0.258 315 V C 0.792 176.883 176.094 -0.004 0.000 1.192 315 V CA 1.061 63.359 62.300 -0.003 0.000 1.116 315 V CB -0.796 31.007 31.823 -0.033 0.000 0.792 315 V HN 0.948 nan 8.190 nan 0.000 0.459 316 R N 0.004 120.500 120.500 -0.006 0.000 2.754 316 R HA 0.546 4.886 4.340 0.000 0.000 0.255 316 R C -3.280 172.999 176.300 -0.036 0.000 1.723 316 R CA -1.300 54.789 56.100 -0.018 0.000 1.596 316 R CB 0.059 30.346 30.300 -0.022 0.000 1.424 316 R HN 0.252 nan 8.270 nan 0.000 0.662 317 P HA 0.252 nan 4.420 nan 0.000 0.274 317 P C -0.275 176.957 177.300 -0.112 0.000 1.237 317 P CA -0.592 62.450 63.100 -0.096 0.000 0.793 317 P CB 0.848 32.535 31.700 -0.022 0.000 0.977 318 N N -0.273 118.311 118.700 -0.193 0.000 2.510 318 N HA 0.064 4.804 4.740 0.000 0.000 0.186 318 N C -0.218 175.226 175.510 -0.109 0.000 1.051 318 N CA 0.683 53.653 53.050 -0.132 0.000 0.877 318 N CB 0.253 38.659 38.487 -0.135 0.000 1.183 318 N HN 0.456 nan 8.380 nan 0.000 0.443 319 D N 0.841 121.139 120.400 -0.171 0.000 2.326 319 D HA 0.179 4.819 4.640 0.000 0.000 0.248 319 D C -0.066 176.285 176.300 0.084 0.000 1.001 319 D CA -0.297 53.684 54.000 -0.031 0.000 0.961 319 D CB 1.543 42.350 40.800 0.012 0.000 1.183 319 D HN -0.146 nan 8.370 nan 0.000 0.502 320 Q N 0.651 120.521 119.800 0.116 0.000 2.293 320 Q HA 0.313 4.653 4.340 0.000 0.000 0.251 320 Q C -2.537 173.569 176.000 0.177 0.000 0.930 320 Q CA -1.454 54.422 55.803 0.121 0.000 0.893 320 Q CB 0.897 29.677 28.738 0.069 0.000 1.215 320 Q HN -0.015 nan 8.270 nan 0.000 0.425 321 P HA 0.080 nan 4.420 nan 0.000 0.266 321 P C -1.243 176.075 177.300 0.030 0.000 1.215 321 P CA 0.256 63.403 63.100 0.078 0.000 0.763 321 P CB 0.493 32.221 31.700 0.047 0.000 0.806 322 R N 3.426 123.924 120.500 -0.004 0.000 2.396 322 R HA 0.320 4.660 4.340 0.000 0.000 0.292 322 R C -0.011 176.265 176.300 -0.040 0.000 1.240 322 R CA -0.451 55.645 56.100 -0.007 0.000 1.270 322 R CB 0.134 30.442 30.300 0.013 0.000 1.108 322 R HN 0.437 nan 8.270 nan 0.000 0.573 323 L N 1.827 123.030 121.223 -0.035 0.000 2.503 323 L HA -0.050 4.290 4.340 0.000 0.000 0.287 323 L C 0.074 176.922 176.870 -0.036 0.000 1.252 323 L CA 0.245 55.060 54.840 -0.042 0.000 0.835 323 L CB 0.121 42.160 42.059 -0.033 0.000 1.099 323 L HN 0.671 nan 8.230 nan 0.000 0.516 324 D N 0.472 120.848 120.400 -0.040 0.000 3.306 324 D HA -0.146 4.494 4.640 0.000 0.000 0.194 324 D C -2.333 173.954 176.300 -0.022 0.000 1.231 324 D CA -0.001 53.980 54.000 -0.032 0.000 0.840 324 D CB -0.968 39.815 40.800 -0.027 0.000 0.851 324 D HN 0.300 nan 8.370 nan 0.000 0.406 325 P HA 0.050 nan 4.420 nan 0.000 0.272 325 P C -0.112 177.189 177.300 0.001 0.000 1.223 325 P CA -0.281 62.813 63.100 -0.009 0.000 0.784 325 P CB 0.661 32.355 31.700 -0.011 0.000 0.923 326 E N 1.480 121.686 120.200 0.009 0.000 2.223 326 E HA 0.182 4.533 4.350 0.000 0.000 0.282 326 E C -0.973 175.642 176.600 0.026 0.000 1.046 326 E CA -0.429 55.981 56.400 0.016 0.000 0.857 326 E CB 0.398 30.109 29.700 0.018 0.000 1.055 326 E HN 0.099 nan 8.360 nan 0.000 0.409 327 V N 7.150 127.081 119.914 0.029 0.000 2.288 327 V HA 0.183 4.303 4.120 0.000 0.000 0.266 327 V C 1.146 177.273 176.094 0.056 0.000 1.048 327 V CA -0.257 62.066 62.300 0.038 0.000 0.842 327 V CB 0.756 32.598 31.823 0.031 0.000 1.064 327 V HN 0.734 nan 8.190 nan 0.000 0.472 328 R N 2.652 123.196 120.500 0.074 0.000 2.276 328 R HA 0.123 4.463 4.340 0.000 0.000 0.203 328 R C -0.340 176.074 176.300 0.190 0.000 1.017 328 R CA 0.573 56.732 56.100 0.099 0.000 1.010 328 R CB 0.289 30.636 30.300 0.078 0.000 0.900 328 R HN 0.632 nan 8.270 nan 0.000 0.469 329 Y N -1.227 119.068 120.300 -0.009 0.000 2.457 329 Y HA 0.190 4.740 4.550 0.000 0.000 0.322 329 Y C -1.891 173.976 175.900 -0.054 0.000 1.218 329 Y CA -1.298 56.785 58.100 -0.028 0.000 1.116 329 Y CB 1.221 39.662 38.460 -0.032 0.000 1.335 329 Y HN -0.364 nan 8.280 nan 0.000 0.452 330 V N 4.907 124.371 119.914 -0.750 0.000 2.483 330 V HA 0.439 4.559 4.120 0.000 0.000 0.297 330 V C -0.137 175.315 176.094 -1.069 0.000 1.027 330 V CA -0.789 61.099 62.300 -0.687 0.000 0.855 330 V CB 1.664 33.302 31.823 -0.309 0.000 0.995 330 V HN 0.794 nan 8.190 nan 0.000 0.424 331 S N 3.873 118.988 115.700 -0.974 0.000 2.548 331 S HA 0.259 4.729 4.470 0.000 0.000 0.277 331 S C 0.786 175.190 174.600 -0.326 0.000 1.315 331 S CA -0.353 57.433 58.200 -0.691 0.000 1.050 331 S CB 0.214 63.017 63.200 -0.662 0.000 0.918 331 S HN 0.772 nan 8.310 nan 0.000 0.497 332 N N 2.799 121.385 118.700 -0.189 0.000 2.200 332 N HA 0.058 4.798 4.740 0.000 0.000 0.224 332 N C -0.169 175.291 175.510 -0.083 0.000 1.179 332 N CA -0.152 52.816 53.050 -0.137 0.000 0.877 332 N CB 0.501 38.922 38.487 -0.111 0.000 1.072 332 N HN 0.767 nan 8.380 nan 0.000 0.519 333 E N 1.630 121.813 120.200 -0.028 0.000 2.442 333 E HA -0.007 4.343 4.350 0.000 0.000 0.262 333 E C 0.008 176.602 176.600 -0.009 0.000 1.004 333 E CA 0.042 56.450 56.400 0.013 0.000 0.928 333 E CB 0.706 30.451 29.700 0.075 0.000 0.937 333 E HN -0.015 nan 8.360 nan 0.000 0.446 334 S N 3.327 119.018 115.700 -0.014 0.000 2.558 334 S HA -0.058 4.412 4.470 0.000 0.000 0.291 334 S C 0.650 175.254 174.600 0.007 0.000 1.306 334 S CA -0.237 57.949 58.200 -0.023 0.000 1.056 334 S CB 0.281 63.473 63.200 -0.013 0.000 0.836 334 S HN 0.585 nan 8.310 nan 0.000 0.504 335 N N 2.948 121.654 118.700 0.010 0.000 2.383 335 N HA 0.088 4.828 4.740 0.000 0.000 0.192 335 N C -0.487 175.047 175.510 0.040 0.000 1.141 335 N CA 0.311 53.390 53.050 0.048 0.000 0.851 335 N CB 0.236 38.779 38.487 0.093 0.000 0.976 335 N HN 0.657 nan 8.380 nan 0.000 0.465 336 Q N 0.022 119.837 119.800 0.025 0.000 2.372 336 Q HA 0.621 4.961 4.340 0.000 0.000 0.259 336 Q C 0.170 176.180 176.000 0.018 0.000 0.993 336 Q CA -0.629 55.187 55.803 0.022 0.000 0.854 336 Q CB 1.836 30.584 28.738 0.016 0.000 1.231 336 Q HN 0.192 nan 8.270 nan 0.000 0.462 337 G N 0.000 108.811 108.800 0.018 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 45.109 45.100 0.016 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925