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 3cc4_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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 1.240 121.039 119.800 -0.002 0.000 2.729 2 Q HA -0.107 4.233 4.340 0.000 0.000 0.184 2 Q C -2.160 173.838 176.000 -0.002 0.000 1.453 2 Q CA -0.086 55.715 55.803 -0.003 0.000 0.579 2 Q CB -0.290 28.445 28.738 -0.006 0.000 0.717 2 Q HN 0.173 nan 8.270 nan 0.000 0.316 3 P HA 0.057 nan 4.420 nan 0.000 0.268 3 P C -0.631 176.669 177.300 0.001 0.000 1.208 3 P CA -0.096 63.004 63.100 0.001 0.000 0.777 3 P CB 0.741 32.444 31.700 0.004 0.000 0.875 4 S N 1.757 117.458 115.700 0.002 0.000 2.603 4 S HA 0.480 4.950 4.470 0.000 0.000 0.268 4 S C 0.116 174.719 174.600 0.005 0.000 1.317 4 S CA -0.396 57.805 58.200 0.002 0.000 1.012 4 S CB 0.459 63.661 63.200 0.003 0.000 0.926 4 S HN 0.501 nan 8.310 nan 0.000 0.539 5 R N 1.301 121.804 120.500 0.006 0.000 2.579 5 R HA 0.347 4.687 4.340 0.000 0.000 0.260 5 R C -3.310 172.998 176.300 0.012 0.000 1.103 5 R CA -1.231 54.875 56.100 0.010 0.000 0.942 5 R CB 0.565 30.871 30.300 0.009 0.000 1.251 5 R HN 0.448 nan 8.270 nan 0.000 0.450 6 P HA 0.181 nan 4.420 nan 0.000 0.272 6 P C -0.810 176.506 177.300 0.028 0.000 1.223 6 P CA -0.458 62.656 63.100 0.024 0.000 0.784 6 P CB 0.504 32.222 31.700 0.030 0.000 0.923 7 R N 1.168 121.685 120.500 0.029 0.000 2.784 7 R HA 0.201 4.541 4.340 0.000 0.000 0.266 7 R C -0.332 176.004 176.300 0.061 0.000 1.044 7 R CA -0.356 55.761 56.100 0.028 0.000 1.151 7 R CB 0.126 30.434 30.300 0.014 0.000 1.037 7 R HN 0.160 nan 8.270 nan 0.000 0.478 8 K N 1.777 122.216 120.400 0.064 0.000 2.262 8 K HA 0.231 4.551 4.320 0.000 0.000 0.288 8 K C 0.404 177.167 176.600 0.273 0.000 1.090 8 K CA 0.823 57.189 56.287 0.133 0.000 0.918 8 K CB 0.343 32.913 32.500 0.117 0.000 1.139 8 K HN 0.928 nan 8.250 nan 0.000 0.462 9 G N 1.443 110.402 108.800 0.266 0.000 2.781 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.683 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.683 9 G C -0.567 174.535 174.900 0.337 0.000 1.390 9 G CA -0.417 44.893 45.100 0.349 0.000 0.850 9 G HN 0.527 nan 8.290 nan 0.000 0.557 10 S N -1.162 114.735 115.700 0.328 0.000 2.578 10 S HA 0.599 5.069 4.470 0.000 0.000 0.283 10 S C 0.920 175.766 174.600 0.411 0.000 1.195 10 S CA -0.595 57.805 58.200 0.333 0.000 1.050 10 S CB 1.224 64.669 63.200 0.408 0.000 1.012 10 S HN 1.058 nan 8.310 nan 0.000 0.511 11 L N 4.510 125.891 121.223 0.263 0.000 2.628 11 L HA 0.405 4.745 4.340 0.000 0.000 0.229 11 L C 1.894 178.831 176.870 0.112 0.000 1.137 11 L CA 0.730 55.690 54.840 0.200 0.000 0.909 11 L CB -0.326 41.791 42.059 0.098 0.000 1.137 11 L HN 0.925 nan 8.230 nan 0.000 0.470 12 G N -2.234 106.605 108.800 0.065 0.000 2.939 12 G HA2 -0.071 3.889 3.960 0.000 0.000 0.210 12 G HA3 -0.071 3.889 3.960 0.000 0.000 0.210 12 G C 0.689 175.362 174.900 -0.378 0.000 1.160 12 G CA 0.006 44.990 45.100 -0.194 0.000 0.770 12 G HN 0.282 nan 8.290 nan 0.000 0.543 13 F N 1.468 121.410 119.950 -0.014 0.000 2.850 13 F HA 0.445 4.972 4.527 0.000 0.000 0.306 13 F C 1.301 177.041 175.800 -0.099 0.000 1.162 13 F CA -0.953 57.004 58.000 -0.073 0.000 1.327 13 F CB 0.855 39.788 39.000 -0.112 0.000 0.953 13 F HN 0.068 nan 8.300 nan 0.000 0.507 14 G N 0.760 109.607 108.800 0.078 0.000 2.461 14 G HA2 0.604 4.564 3.960 0.000 0.000 0.329 14 G HA3 0.604 4.564 3.960 0.000 0.000 0.329 14 G C -2.306 172.608 174.900 0.023 0.000 1.170 14 G CA -1.218 43.921 45.100 0.064 0.000 0.935 14 G HN -0.049 nan 8.290 nan 0.000 0.492 15 P HA 0.370 nan 4.420 nan 0.000 0.279 15 P C -0.569 176.725 177.300 -0.010 0.000 1.239 15 P CA -0.689 62.440 63.100 0.049 0.000 0.789 15 P CB 1.514 33.248 31.700 0.055 0.000 0.933 16 R N 2.169 122.663 120.500 -0.011 0.000 3.206 16 R HA 0.095 4.435 4.340 0.000 0.000 0.209 16 R C 0.725 177.049 176.300 0.041 0.000 1.632 16 R CA 0.225 56.218 56.100 -0.179 0.000 1.234 16 R CB -0.634 29.583 30.300 -0.138 0.000 1.270 16 R HN 0.496 nan 8.270 nan 0.000 0.665 17 K N -0.343 120.103 120.400 0.075 0.000 2.395 17 K HA 0.498 4.818 4.320 0.000 0.000 0.245 17 K C -0.637 176.134 176.600 0.285 0.000 1.017 17 K CA -1.111 55.283 56.287 0.179 0.000 0.852 17 K CB 1.479 34.045 32.500 0.109 0.000 1.311 17 K HN -0.000 nan 8.250 nan 0.000 0.452 18 R N 0.897 121.530 120.500 0.221 0.000 2.522 18 R HA 0.039 4.379 4.340 0.000 0.000 0.284 18 R C 0.004 176.443 176.300 0.231 0.000 1.032 18 R CA -0.017 56.245 56.100 0.270 0.000 1.049 18 R CB 0.812 31.233 30.300 0.201 0.000 0.956 18 R HN 0.589 nan 8.270 nan 0.000 0.422 19 S N 1.257 117.080 115.700 0.206 0.000 2.562 19 S HA -0.015 4.455 4.470 0.000 0.000 0.281 19 S C 1.161 175.809 174.600 0.081 0.000 1.333 19 S CA -0.401 57.823 58.200 0.041 0.000 1.052 19 S CB 0.991 64.072 63.200 -0.198 0.000 0.884 19 S HN 0.610 nan 8.310 nan 0.000 0.506 20 T N 3.630 118.209 114.554 0.043 0.000 2.701 20 T HA 0.009 4.359 4.350 0.000 0.000 0.263 20 T C 0.517 175.243 174.700 0.043 0.000 1.040 20 T CA 1.030 63.160 62.100 0.051 0.000 1.147 20 T CB -0.086 68.802 68.868 0.033 0.000 0.865 20 T HN 0.568 nan 8.240 nan 0.000 0.426 21 S N 0.613 116.311 115.700 -0.003 0.000 2.472 21 S HA 0.311 4.781 4.470 0.000 0.000 0.303 21 S C 0.779 175.334 174.600 -0.075 0.000 1.099 21 S CA -0.715 57.477 58.200 -0.012 0.000 1.077 21 S CB 2.436 65.625 63.200 -0.019 0.000 1.031 21 S HN 0.395 nan 8.310 nan 0.000 0.487 22 E N 1.953 122.128 120.200 -0.042 0.000 2.285 22 E HA -0.030 4.320 4.350 0.000 0.000 0.194 22 E C -0.184 176.346 176.600 -0.115 0.000 0.997 22 E CA 0.565 56.900 56.400 -0.108 0.000 0.845 22 E CB 0.268 29.997 29.700 0.047 0.000 0.782 22 E HN 0.529 nan 8.360 nan 0.000 0.491 23 T N 3.723 118.236 114.554 -0.069 0.000 2.737 23 T HA 0.203 4.553 4.350 0.000 0.000 0.296 23 T C -2.491 172.130 174.700 -0.131 0.000 0.922 23 T CA -1.375 60.676 62.100 -0.081 0.000 1.079 23 T CB 1.307 70.160 68.868 -0.025 0.000 0.892 23 T HN 0.063 nan 8.240 nan 0.000 0.514 24 P HA 0.209 nan 4.420 nan 0.000 0.269 24 P C -0.431 176.694 177.300 -0.292 0.000 1.209 24 P CA -0.443 62.482 63.100 -0.291 0.000 0.776 24 P CB 0.541 31.989 31.700 -0.419 0.000 0.876 25 R N 2.816 123.145 120.500 -0.286 0.000 2.422 25 R HA 0.364 4.704 4.340 0.000 0.000 0.307 25 R C -0.466 175.679 176.300 -0.258 0.000 1.004 25 R CA -0.648 55.340 56.100 -0.187 0.000 0.882 25 R CB 0.034 30.298 30.300 -0.059 0.000 1.164 25 R HN 0.450 nan 8.270 nan 0.000 0.489 26 F N 1.978 121.802 119.950 -0.211 0.000 2.572 26 F HA -0.053 4.474 4.527 0.000 0.000 0.370 26 F C 1.903 177.450 175.800 -0.421 0.000 1.103 26 F CA 0.396 58.135 58.000 -0.436 0.000 1.286 26 F CB 0.658 39.100 39.000 -0.930 0.000 1.105 26 F HN 0.568 nan 8.300 nan 0.000 0.583 27 N N -0.254 118.361 118.700 -0.141 0.000 2.236 27 N HA 0.099 4.839 4.740 0.000 0.000 0.196 27 N C -0.243 175.150 175.510 -0.194 0.000 1.114 27 N CA -0.129 52.840 53.050 -0.135 0.000 0.859 27 N CB 0.667 39.108 38.487 -0.078 0.000 0.982 27 N HN 0.349 nan 8.380 nan 0.000 0.493 28 S N -0.935 114.554 115.700 -0.351 0.000 2.556 28 S HA 0.573 5.043 4.470 0.000 0.000 0.271 28 S C -2.130 172.119 174.600 -0.584 0.000 1.135 28 S CA -0.842 57.170 58.200 -0.314 0.000 0.858 28 S CB 0.693 63.802 63.200 -0.151 0.000 1.114 28 S HN 0.345 nan 8.310 nan 0.000 0.468 29 W N 1.848 123.113 121.300 -0.057 0.000 2.962 29 W HA 0.552 5.212 4.660 0.000 0.000 0.341 29 W C -2.397 174.073 176.519 -0.082 0.000 1.155 29 W CA -1.831 55.453 57.345 -0.101 0.000 1.165 29 W CB 0.723 30.130 29.460 -0.087 0.000 1.435 29 W HN 0.506 nan 8.180 nan 0.000 0.546 30 P HA 0.096 nan 4.420 nan 0.000 0.272 30 P C -0.319 177.019 177.300 0.063 0.000 1.254 30 P CA -0.281 62.871 63.100 0.086 0.000 0.795 30 P CB 0.441 32.179 31.700 0.065 0.000 1.022 31 S N -0.719 114.999 115.700 0.029 0.000 2.601 31 S HA 0.232 4.702 4.470 0.000 0.000 0.271 31 S C -0.279 174.317 174.600 -0.007 0.000 1.305 31 S CA -0.745 57.462 58.200 0.012 0.000 1.022 31 S CB 0.308 63.512 63.200 0.006 0.000 0.940 31 S HN 0.263 nan 8.310 nan 0.000 0.525 32 D N 2.319 122.708 120.400 -0.017 0.000 2.453 32 D HA 0.254 4.894 4.640 0.000 0.000 0.223 32 D C -0.272 176.009 176.300 -0.033 0.000 1.183 32 D CA -0.044 53.935 54.000 -0.034 0.000 0.933 32 D CB 0.733 41.510 40.800 -0.039 0.000 1.038 32 D HN 0.484 nan 8.370 nan 0.000 0.513 33 D N 0.936 121.314 120.400 -0.036 0.000 2.733 33 D HA 0.095 4.735 4.640 0.000 0.000 0.262 33 D C 1.666 177.940 176.300 -0.044 0.000 1.497 33 D CA 0.139 54.119 54.000 -0.033 0.000 1.101 33 D CB -0.449 40.336 40.800 -0.025 0.000 1.014 33 D HN 0.325 nan 8.370 nan 0.000 0.319 34 G N 0.375 109.143 108.800 -0.052 0.000 2.820 34 G HA2 0.043 4.003 3.960 0.000 0.000 0.158 34 G HA3 0.043 4.003 3.960 0.000 0.000 0.158 34 G C 0.085 174.933 174.900 -0.085 0.000 1.715 34 G CA -0.134 44.928 45.100 -0.063 0.000 1.057 34 G HN 0.146 nan 8.290 nan 0.000 0.525 35 Q N 0.604 120.341 119.800 -0.106 0.000 2.394 35 Q HA 0.231 4.571 4.340 0.000 0.000 0.248 35 Q C -2.214 173.661 176.000 -0.207 0.000 0.992 35 Q CA -1.289 54.425 55.803 -0.148 0.000 0.888 35 Q CB 0.696 29.343 28.738 -0.152 0.000 1.257 35 Q HN 0.174 nan 8.270 nan 0.000 0.462 36 P HA 0.149 nan 4.420 nan 0.000 0.268 36 P C -0.761 176.236 177.300 -0.504 0.000 1.205 36 P CA 0.151 63.024 63.100 -0.377 0.000 0.771 36 P CB 0.697 32.136 31.700 -0.435 0.000 0.858 37 G N 0.431 109.097 108.800 -0.224 0.000 2.519 37 G HA2 0.368 4.328 3.960 0.000 0.000 0.292 37 G HA3 0.368 4.328 3.960 0.000 0.000 0.292 37 G C -1.389 173.479 174.900 -0.052 0.000 1.507 37 G CA -0.621 44.437 45.100 -0.070 0.000 0.806 37 G HN 0.312 nan 8.290 nan 0.000 0.523 38 V N 0.726 120.617 119.914 -0.039 0.000 2.572 38 V HA 0.149 4.269 4.120 0.000 0.000 0.291 38 V C 0.900 176.933 176.094 -0.102 0.000 1.039 38 V CA 0.266 62.511 62.300 -0.092 0.000 1.055 38 V CB 1.228 33.003 31.823 -0.080 0.000 0.969 38 V HN 0.747 nan 8.190 nan 0.000 0.482 39 Q N 3.291 123.012 119.800 -0.132 0.000 2.414 39 Q HA 0.474 4.814 4.340 0.000 0.000 0.286 39 Q C 0.645 176.729 176.000 0.140 0.000 0.941 39 Q CA 0.158 55.929 55.803 -0.053 0.000 0.951 39 Q CB 0.572 29.274 28.738 -0.059 0.000 1.188 39 Q HN 1.033 nan 8.270 nan 0.000 0.418 40 G N -0.070 108.839 108.800 0.181 0.000 2.347 40 G HA2 0.270 4.230 3.960 0.000 0.000 0.303 40 G HA3 0.270 4.230 3.960 0.000 0.000 0.303 40 G C -2.120 173.147 174.900 0.611 0.000 1.481 40 G CA -0.808 44.572 45.100 0.466 0.000 0.914 40 G HN 0.114 nan 8.290 nan 0.000 0.638 41 F N -0.001 120.294 119.950 0.575 0.000 2.824 41 F HA 0.922 5.449 4.527 0.000 0.000 0.330 41 F C -0.324 175.760 175.800 0.473 0.000 1.175 41 F CA 0.101 58.373 58.000 0.453 0.000 0.974 41 F CB 1.971 41.222 39.000 0.417 0.000 1.430 41 F HN 1.406 nan 8.300 nan 0.000 0.507 42 A N 0.440 123.230 122.820 -0.050 0.000 2.604 42 A HA 0.829 5.149 4.320 0.000 0.000 0.295 42 A C -1.186 176.392 177.584 -0.009 0.000 1.067 42 A CA -0.027 52.039 52.037 0.049 0.000 0.683 42 A CB 1.352 20.259 19.000 -0.154 0.000 1.281 42 A HN 1.522 nan 8.150 nan 0.000 0.407 43 G N -0.938 107.864 108.800 0.003 0.000 2.682 43 G HA2 0.610 4.570 3.960 0.000 0.000 0.303 43 G HA3 0.610 4.570 3.960 0.000 0.000 0.303 43 G C -2.070 172.616 174.900 -0.357 0.000 1.341 43 G CA -0.468 44.611 45.100 -0.036 0.000 0.784 43 G HN 0.643 nan 8.290 nan 0.000 0.497 44 Y N 0.292 120.652 120.300 0.100 0.000 2.364 44 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 44 Y C 0.624 176.502 175.900 -0.036 0.000 0.975 44 Y CA -0.722 57.411 58.100 0.054 0.000 1.089 44 Y CB 2.286 40.819 38.460 0.123 0.000 1.192 44 Y HN 0.432 nan 8.280 nan 0.000 0.454 45 K N 1.893 122.305 120.400 0.020 0.000 2.416 45 K HA 0.385 4.705 4.320 0.000 0.000 0.283 45 K C 0.247 176.541 176.600 -0.510 0.000 1.037 45 K CA 0.458 56.639 56.287 -0.176 0.000 0.995 45 K CB 0.713 33.128 32.500 -0.141 0.000 0.938 45 K HN 0.932 nan 8.250 nan 0.000 0.475 46 A N 3.699 126.046 122.820 -0.789 0.000 1.938 46 A HA 0.430 4.750 4.320 0.000 0.000 0.207 46 A C 0.765 177.609 177.584 -1.234 0.000 1.292 46 A CA 1.045 52.134 52.037 -1.580 0.000 0.700 46 A CB 0.016 18.196 19.000 -1.366 0.000 0.947 46 A HN 0.890 nan 8.150 nan 0.000 0.476 47 G N -1.975 106.287 108.800 -0.897 0.000 2.333 47 G HA2 0.425 4.385 3.960 0.000 0.000 0.288 47 G HA3 0.425 4.385 3.960 0.000 0.000 0.288 47 G C -1.196 173.565 174.900 -0.232 0.000 1.286 47 G CA -0.505 44.311 45.100 -0.473 0.000 0.865 47 G HN 0.228 nan 8.290 nan 0.000 0.506 48 M N 0.413 120.064 119.600 0.086 0.000 2.602 48 M HA 0.737 5.217 4.480 0.000 0.000 0.312 48 M C -0.298 176.142 176.300 0.232 0.000 1.181 48 M CA -0.631 54.745 55.300 0.126 0.000 0.910 48 M CB 2.729 35.374 32.600 0.075 0.000 1.723 48 M HN 0.843 nan 8.290 nan 0.000 0.459 49 T N -1.973 112.672 114.554 0.152 0.000 2.769 49 T HA 0.514 4.864 4.350 0.000 0.000 0.306 49 T C -1.205 173.555 174.700 0.099 0.000 1.400 49 T CA -1.089 61.066 62.100 0.091 0.000 1.007 49 T CB 1.423 70.285 68.868 -0.010 0.000 1.392 49 T HN 0.773 nan 8.240 nan 0.000 0.500 50 H N -1.010 118.062 119.070 0.003 0.000 2.616 50 H HA 0.878 5.434 4.556 0.000 0.000 0.353 50 H C -1.372 173.943 175.328 -0.021 0.000 1.170 50 H CA -1.196 54.857 56.048 0.008 0.000 1.212 50 H CB 1.631 31.411 29.762 0.030 0.000 1.653 50 H HN 0.557 nan 8.280 nan 0.000 0.537 51 V N 2.067 122.044 119.914 0.104 0.000 2.789 51 V HA 0.334 4.454 4.120 0.000 0.000 0.311 51 V C -0.929 175.239 176.094 0.123 0.000 1.073 51 V CA -0.742 61.577 62.300 0.031 0.000 0.921 51 V CB 2.010 33.838 31.823 0.008 0.000 1.009 51 V HN 0.665 nan 8.190 nan 0.000 0.426 52 V N 7.274 127.276 119.914 0.148 0.000 2.432 52 V HA 0.545 4.665 4.120 0.000 0.000 0.275 52 V C -0.189 175.969 176.094 0.108 0.000 1.043 52 V CA -0.336 62.061 62.300 0.162 0.000 0.925 52 V CB 1.204 33.157 31.823 0.217 0.000 0.985 52 V HN 0.688 nan 8.190 nan 0.000 0.466 53 L N 4.595 125.867 121.223 0.083 0.000 2.350 53 L HA 0.646 4.986 4.340 0.000 0.000 0.260 53 L C -0.421 176.479 176.870 0.050 0.000 1.015 53 L CA -0.357 54.519 54.840 0.060 0.000 0.821 53 L CB 2.484 44.573 42.059 0.050 0.000 1.370 53 L HN 0.399 nan 8.230 nan 0.000 0.416 54 V N 2.693 122.631 119.914 0.039 0.000 2.383 54 V HA 0.274 4.394 4.120 0.000 0.000 0.275 54 V C 0.366 176.477 176.094 0.028 0.000 1.036 54 V CA -0.805 61.514 62.300 0.032 0.000 0.889 54 V CB 1.159 32.998 31.823 0.027 0.000 0.985 54 V HN 0.721 nan 8.190 nan 0.000 0.459 55 N N 3.633 122.350 118.700 0.029 0.000 2.414 55 N HA -0.034 4.706 4.740 0.000 0.000 0.268 55 N C 0.248 175.773 175.510 0.025 0.000 1.286 55 N CA 0.067 53.134 53.050 0.028 0.000 0.896 55 N CB 0.938 39.442 38.487 0.028 0.000 1.093 55 N HN 0.665 nan 8.380 nan 0.000 0.480 56 D N 1.851 122.266 120.400 0.025 0.000 2.240 56 D HA -0.052 4.588 4.640 0.000 0.000 0.206 56 D C 0.131 176.447 176.300 0.027 0.000 0.963 56 D CA 0.572 54.585 54.000 0.021 0.000 0.863 56 D CB 0.194 41.002 40.800 0.013 0.000 0.973 56 D HN 0.632 nan 8.370 nan 0.000 0.501 57 E N 1.886 122.107 120.200 0.035 0.000 2.498 57 E HA -0.031 4.319 4.350 0.000 0.000 0.252 57 E C -1.469 175.149 176.600 0.030 0.000 1.025 57 E CA -1.057 55.367 56.400 0.040 0.000 0.938 57 E CB 0.965 30.694 29.700 0.047 0.000 0.947 57 E HN 0.079 nan 8.360 nan 0.000 0.478 58 P HA -0.108 nan 4.420 nan 0.000 0.230 58 P C 0.064 177.377 177.300 0.020 0.000 1.158 58 P CA 0.865 63.979 63.100 0.022 0.000 0.769 58 P CB 0.422 32.135 31.700 0.021 0.000 0.807 59 N N -0.662 118.051 118.700 0.023 0.000 2.299 59 N HA 0.010 4.750 4.740 0.000 0.000 0.187 59 N C 0.608 176.130 175.510 0.019 0.000 1.099 59 N CA 0.241 53.303 53.050 0.020 0.000 0.867 59 N CB 0.287 38.786 38.487 0.020 0.000 0.974 59 N HN 0.078 nan 8.380 nan 0.000 0.477 60 S N 1.520 117.233 115.700 0.022 0.000 2.537 60 S HA 0.295 4.765 4.470 0.000 0.000 0.275 60 S C -1.717 172.893 174.600 0.018 0.000 1.272 60 S CA -1.316 56.897 58.200 0.021 0.000 1.050 60 S CB 1.491 64.706 63.200 0.025 0.000 0.961 60 S HN -0.098 nan 8.310 nan 0.000 0.496 61 P HA 0.103 nan 4.420 nan 0.000 0.230 61 P C 0.466 177.774 177.300 0.014 0.000 1.158 61 P CA 0.649 63.757 63.100 0.014 0.000 0.769 61 P CB 0.135 31.842 31.700 0.012 0.000 0.807 62 R N -0.159 120.351 120.500 0.017 0.000 2.426 62 R HA 0.102 4.442 4.340 0.000 0.000 0.263 62 R C 0.427 176.738 176.300 0.019 0.000 0.961 62 R CA -0.162 55.949 56.100 0.018 0.000 1.086 62 R CB -0.077 30.235 30.300 0.020 0.000 1.186 62 R HN 0.318 nan 8.270 nan 0.000 0.537 63 E N 0.605 120.816 120.200 0.018 0.000 2.498 63 E HA -0.025 4.325 4.350 0.000 0.000 0.252 63 E C 0.603 177.213 176.600 0.017 0.000 1.025 63 E CA 0.799 57.210 56.400 0.018 0.000 0.938 63 E CB 0.247 29.957 29.700 0.017 0.000 0.947 63 E HN 0.488 nan 8.360 nan 0.000 0.478 64 G N 3.859 112.670 108.800 0.018 0.000 2.213 64 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 64 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 64 G C 0.287 175.198 174.900 0.018 0.000 0.992 64 G CA 0.102 45.212 45.100 0.017 0.000 0.632 64 G HN 0.511 nan 8.290 nan 0.000 0.511 65 M N 1.107 120.719 119.600 0.020 0.000 2.291 65 M HA 0.384 4.864 4.480 0.000 0.000 0.324 65 M C 0.340 176.656 176.300 0.027 0.000 1.148 65 M CA -0.384 54.928 55.300 0.021 0.000 1.104 65 M CB 0.667 33.278 32.600 0.019 0.000 1.483 65 M HN 0.064 nan 8.290 nan 0.000 0.467 66 E N 2.121 122.338 120.200 0.028 0.000 2.324 66 E HA 0.098 4.448 4.350 0.000 0.000 0.271 66 E C -0.911 175.713 176.600 0.041 0.000 1.028 66 E CA 0.272 56.694 56.400 0.038 0.000 0.890 66 E CB 0.792 30.514 29.700 0.037 0.000 1.004 66 E HN 0.455 nan 8.360 nan 0.000 0.431 67 E N 1.895 122.125 120.200 0.051 0.000 2.263 67 E HA 0.190 4.540 4.350 0.000 0.000 0.268 67 E C -1.341 175.299 176.600 0.067 0.000 0.884 67 E CA -0.471 55.959 56.400 0.050 0.000 0.766 67 E CB 1.506 31.232 29.700 0.043 0.000 1.196 67 E HN 0.217 nan 8.360 nan 0.000 0.416 68 T N 2.599 117.193 114.554 0.067 0.000 2.794 68 T HA 0.318 4.668 4.350 0.000 0.000 0.296 68 T C -0.461 174.282 174.700 0.073 0.000 0.949 68 T CA -0.334 61.820 62.100 0.090 0.000 1.101 68 T CB 0.820 69.732 68.868 0.073 0.000 0.905 68 T HN 0.142 nan 8.240 nan 0.000 0.516 69 V N 6.845 126.815 119.914 0.094 0.000 2.588 69 V HA 0.390 4.510 4.120 0.000 0.000 0.304 69 V C -2.334 173.818 176.094 0.097 0.000 1.042 69 V CA -2.292 60.055 62.300 0.078 0.000 0.877 69 V CB 2.034 33.897 31.823 0.066 0.000 0.996 69 V HN 0.665 nan 8.190 nan 0.000 0.425 70 P HA 0.373 nan 4.420 nan 0.000 0.275 70 P C -1.075 176.268 177.300 0.072 0.000 1.227 70 P CA -0.090 63.060 63.100 0.084 0.000 0.781 70 P CB 1.106 32.838 31.700 0.054 0.000 0.906 71 V N 2.834 122.792 119.914 0.073 0.000 2.888 71 V HA 0.356 4.476 4.120 0.000 0.000 0.309 71 V C -0.547 175.570 176.094 0.038 0.000 1.114 71 V CA -0.338 61.994 62.300 0.053 0.000 0.940 71 V CB 2.708 34.561 31.823 0.049 0.000 1.021 71 V HN 0.435 nan 8.190 nan 0.000 0.426 72 T N 4.313 118.879 114.554 0.020 0.000 2.770 72 T HA 0.424 4.774 4.350 0.000 0.000 0.297 72 T C -0.293 174.386 174.700 -0.035 0.000 0.997 72 T CA -0.260 61.827 62.100 -0.022 0.000 0.949 72 T CB 1.155 70.003 68.868 -0.034 0.000 0.941 72 T HN 0.381 nan 8.240 nan 0.000 0.457 73 V N 5.832 125.681 119.914 -0.109 0.000 2.470 73 V HA 0.334 4.454 4.120 0.000 0.000 0.276 73 V C 0.180 176.164 176.094 -0.184 0.000 1.040 73 V CA -0.196 62.024 62.300 -0.134 0.000 1.008 73 V CB 0.146 31.822 31.823 -0.244 0.000 0.990 73 V HN 0.766 nan 8.190 nan 0.000 0.477 74 I N 4.236 124.797 120.570 -0.017 0.000 2.466 74 I HA 0.349 4.519 4.170 0.000 0.000 0.289 74 I C 0.178 176.371 176.117 0.127 0.000 1.026 74 I CA -0.434 60.885 61.300 0.032 0.000 1.078 74 I CB 1.988 40.093 38.000 0.175 0.000 1.249 74 I HN 0.570 nan 8.210 nan 0.000 0.429 75 E N 4.855 125.136 120.200 0.134 0.000 2.217 75 E HA 0.167 4.517 4.350 0.000 0.000 0.279 75 E C -0.338 176.417 176.600 0.258 0.000 1.068 75 E CA -0.068 56.468 56.400 0.225 0.000 0.882 75 E CB 0.733 30.596 29.700 0.273 0.000 1.039 75 E HN 0.540 nan 8.360 nan 0.000 0.418 76 T N 1.231 115.923 114.554 0.230 0.000 3.332 76 T HA 0.363 4.713 4.350 0.000 0.000 0.385 76 T C -2.576 172.292 174.700 0.281 0.000 1.695 76 T CA -2.189 60.080 62.100 0.280 0.000 1.397 76 T CB 0.617 69.613 68.868 0.213 0.000 1.100 76 T HN 0.087 nan 8.240 nan 0.000 0.669 77 P HA 0.367 nan 4.420 nan 0.000 0.274 77 P C -2.620 174.817 177.300 0.227 0.000 1.256 77 P CA -1.578 61.632 63.100 0.183 0.000 0.795 77 P CB -0.288 31.500 31.700 0.147 0.000 1.038 78 P HA 0.151 nan 4.420 nan 0.000 0.268 78 P C -0.299 176.986 177.300 -0.025 0.000 1.204 78 P CA 0.732 63.905 63.100 0.122 0.000 0.768 78 P CB 0.255 31.976 31.700 0.035 0.000 0.842 79 M N 2.812 122.297 119.600 -0.192 0.000 2.513 79 M HA 0.430 4.910 4.480 0.000 0.000 0.291 79 M C 0.470 176.555 176.300 -0.358 0.000 1.190 79 M CA -0.440 54.603 55.300 -0.428 0.000 0.960 79 M CB 1.372 33.555 32.600 -0.695 0.000 1.517 79 M HN 0.130 nan 8.290 nan 0.000 0.499 80 R N 0.440 120.731 120.500 -0.348 0.000 2.435 80 R HA 0.469 4.809 4.340 0.000 0.000 0.308 80 R C -1.058 175.222 176.300 -0.033 0.000 0.975 80 R CA -0.433 55.569 56.100 -0.164 0.000 0.867 80 R CB 1.595 31.748 30.300 -0.246 0.000 1.171 80 R HN 0.776 nan 8.270 nan 0.000 0.470 81 A N 3.383 126.281 122.820 0.130 0.000 2.671 81 A HA 0.151 4.471 4.320 0.000 0.000 0.306 81 A C 1.345 178.900 177.584 -0.050 0.000 1.473 81 A CA -0.492 51.543 52.037 -0.004 0.000 1.155 81 A CB -0.190 18.705 19.000 -0.175 0.000 1.123 81 A HN 0.688 nan 8.150 nan 0.000 0.545 82 V N -0.551 119.355 119.914 -0.014 0.000 3.141 82 V HA 0.409 4.529 4.120 0.000 0.000 0.265 82 V C 0.858 176.721 176.094 -0.384 0.000 1.126 82 V CA 1.087 63.365 62.300 -0.036 0.000 1.141 82 V CB -1.659 30.332 31.823 0.281 0.000 0.743 82 V HN 1.231 nan 8.190 nan 0.000 0.492 83 A N -0.131 122.362 122.820 -0.544 0.000 2.599 83 A HA 0.767 5.087 4.320 0.000 0.000 0.290 83 A C -1.559 175.785 177.584 -0.400 0.000 1.101 83 A CA -0.525 51.083 52.037 -0.715 0.000 0.674 83 A CB 1.934 19.967 19.000 -1.613 0.000 1.277 83 A HN 0.298 nan 8.150 nan 0.000 0.419 84 L N 1.349 122.390 121.223 -0.303 0.000 2.377 84 L HA 0.575 4.915 4.340 0.000 0.000 0.270 84 L C -0.361 176.446 176.870 -0.106 0.000 0.991 84 L CA -0.276 54.465 54.840 -0.164 0.000 0.851 84 L CB 1.060 43.053 42.059 -0.109 0.000 1.218 84 L HN 0.973 nan 8.230 nan 0.000 0.420 85 R N 3.762 124.217 120.500 -0.076 0.000 2.486 85 R HA 0.808 5.148 4.340 0.000 0.000 0.286 85 R C -0.926 175.374 176.300 -0.001 0.000 0.999 85 R CA -0.205 55.870 56.100 -0.042 0.000 0.993 85 R CB 1.664 31.944 30.300 -0.033 0.000 1.084 85 R HN 0.773 nan 8.270 nan 0.000 0.487 86 A N 3.386 126.183 122.820 -0.038 0.000 2.386 86 A HA 0.535 4.855 4.320 0.000 0.000 0.311 86 A C -1.793 175.763 177.584 -0.048 0.000 1.068 86 A CA -0.577 51.476 52.037 0.027 0.000 0.743 86 A CB 0.956 19.968 19.000 0.019 0.000 1.258 86 A HN 0.679 nan 8.150 nan 0.000 0.429 87 Y N 0.522 120.823 120.300 0.002 0.000 2.457 87 Y HA 0.504 5.054 4.550 0.000 0.000 0.333 87 Y C 0.600 176.511 175.900 0.019 0.000 1.119 87 Y CA -0.441 57.670 58.100 0.019 0.000 1.143 87 Y CB 1.791 40.263 38.460 0.020 0.000 1.230 87 Y HN 0.795 nan 8.280 nan 0.000 0.469 88 E N 0.321 120.622 120.200 0.169 0.000 2.238 88 E HA 0.367 4.717 4.350 0.000 0.000 0.267 88 E C -1.652 175.019 176.600 0.118 0.000 0.887 88 E CA -1.087 55.381 56.400 0.114 0.000 0.769 88 E CB 1.494 31.239 29.700 0.075 0.000 1.187 88 E HN 0.330 nan 8.360 nan 0.000 0.416 89 D N 3.206 123.656 120.400 0.084 0.000 2.344 89 D HA 0.105 4.745 4.640 0.000 0.000 0.253 89 D C -0.325 176.003 176.300 0.047 0.000 1.255 89 D CA 0.241 54.279 54.000 0.063 0.000 0.894 89 D CB 1.022 41.847 40.800 0.041 0.000 1.067 89 D HN 0.569 nan 8.370 nan 0.000 0.492 90 T N -0.655 113.931 114.554 0.053 0.000 2.940 90 T HA 0.474 4.824 4.350 0.000 0.000 0.288 90 T C -2.034 172.627 174.700 -0.066 0.000 1.033 90 T CA -2.046 60.071 62.100 0.028 0.000 1.033 90 T CB 2.115 71.056 68.868 0.123 0.000 1.079 90 T HN -0.154 nan 8.240 nan 0.000 0.496 91 P HA 0.090 nan 4.420 nan 0.000 0.236 91 P C -0.252 176.735 177.300 -0.522 0.000 1.172 91 P CA 0.723 63.572 63.100 -0.418 0.000 0.759 91 P CB -0.260 31.088 31.700 -0.586 0.000 0.843 92 Y N -1.832 118.489 120.300 0.035 0.000 2.636 92 Y HA 0.453 5.003 4.550 0.000 0.000 0.260 92 Y C 1.587 177.514 175.900 0.045 0.000 1.177 92 Y CA -0.064 58.057 58.100 0.036 0.000 1.209 92 Y CB 0.216 38.697 38.460 0.036 0.000 1.166 92 Y HN -0.056 nan 8.280 nan 0.000 0.531 93 G N 0.562 109.430 108.800 0.113 0.000 2.416 93 G HA2 -0.170 3.790 3.960 0.000 0.000 0.203 93 G HA3 -0.170 3.790 3.960 0.000 0.000 0.203 93 G C -0.992 173.982 174.900 0.122 0.000 1.227 93 G CA -1.053 44.109 45.100 0.103 0.000 1.041 93 G HN 0.101 nan 8.290 nan 0.000 0.546 94 Q N 0.620 120.504 119.800 0.141 0.000 2.303 94 Q HA 0.592 4.932 4.340 0.000 0.000 0.257 94 Q C 0.127 176.315 176.000 0.313 0.000 0.941 94 Q CA -0.266 55.663 55.803 0.211 0.000 0.931 94 Q CB 1.483 30.313 28.738 0.153 0.000 1.215 94 Q HN 0.449 nan 8.270 nan 0.000 0.437 95 R N 2.940 123.606 120.500 0.277 0.000 2.670 95 R HA 0.458 4.798 4.340 0.000 0.000 0.289 95 R C -2.593 173.708 176.300 0.001 0.000 0.965 95 R CA -2.198 54.005 56.100 0.171 0.000 0.899 95 R CB 1.519 31.888 30.300 0.115 0.000 1.173 95 R HN 0.352 nan 8.270 nan 0.000 0.456 96 P HA 0.017 nan 4.420 nan 0.000 0.267 96 P C -0.044 177.134 177.300 -0.203 0.000 1.205 96 P CA 0.144 62.944 63.100 -0.500 0.000 0.765 96 P CB 0.803 32.257 31.700 -0.410 0.000 0.828 97 L N 2.418 123.537 121.223 -0.173 0.000 2.194 97 L HA 0.174 4.514 4.340 0.000 0.000 0.197 97 L C 0.475 177.329 176.870 -0.026 0.000 1.106 97 L CA 1.377 56.183 54.840 -0.056 0.000 0.785 97 L CB 0.148 42.196 42.059 -0.019 0.000 0.960 97 L HN 0.422 nan 8.230 nan 0.000 0.465 98 T N -2.016 112.529 114.554 -0.016 0.000 2.762 98 T HA 0.451 4.801 4.350 0.000 0.000 0.301 98 T C -1.348 173.390 174.700 0.063 0.000 1.299 98 T CA -0.802 61.326 62.100 0.046 0.000 1.005 98 T CB 2.284 71.196 68.868 0.075 0.000 1.377 98 T HN 0.009 nan 8.240 nan 0.000 0.504 99 E N 0.161 120.458 120.200 0.161 0.000 2.293 99 E HA 0.609 4.959 4.350 0.000 0.000 0.270 99 E C -1.432 175.357 176.600 0.315 0.000 0.879 99 E CA -0.949 55.562 56.400 0.185 0.000 0.756 99 E CB 2.626 32.512 29.700 0.310 0.000 1.208 99 E HN 0.342 nan 8.360 nan 0.000 0.428 100 V N 3.154 123.170 119.914 0.169 0.000 2.313 100 V HA 0.291 4.411 4.120 0.000 0.000 0.278 100 V C -0.715 175.458 176.094 0.132 0.000 1.017 100 V CA -0.686 61.775 62.300 0.267 0.000 0.823 100 V CB -0.148 31.743 31.823 0.112 0.000 1.010 100 V HN 0.626 nan 8.190 nan 0.000 0.443 101 W N 2.839 124.241 121.300 0.170 0.000 2.154 101 W HA 0.683 5.343 4.660 0.000 0.000 0.486 101 W C 1.057 177.654 176.519 0.131 0.000 1.940 101 W CA -0.045 57.363 57.345 0.106 0.000 2.166 101 W CB 0.475 29.926 29.460 -0.015 0.000 1.738 101 W HN 0.570 nan 8.180 nan 0.000 0.741 102 T N -3.224 111.549 114.554 0.366 0.000 2.676 102 T HA 0.436 4.786 4.350 0.000 0.000 0.269 102 T C -0.538 174.069 174.700 -0.154 0.000 0.952 102 T CA -0.420 61.672 62.100 -0.014 0.000 1.040 102 T CB 1.556 70.265 68.868 -0.265 0.000 1.352 102 T HN 0.243 nan 8.240 nan 0.000 0.554 103 D N -0.523 119.676 120.400 -0.335 0.000 2.626 103 D HA 0.160 4.800 4.640 0.000 0.000 0.274 103 D C -0.031 176.009 176.300 -0.434 0.000 1.045 103 D CA -0.136 53.732 54.000 -0.220 0.000 0.925 103 D CB 0.439 41.202 40.800 -0.061 0.000 1.260 103 D HN 0.569 nan 8.370 nan 0.000 0.490 104 E N 0.678 120.613 120.200 -0.442 0.000 2.166 104 E HA 0.269 4.619 4.350 0.000 0.000 0.279 104 E C -0.919 175.417 176.600 -0.439 0.000 1.095 104 E CA 0.130 56.355 56.400 -0.292 0.000 0.888 104 E CB 0.464 30.083 29.700 -0.135 0.000 1.041 104 E HN 0.122 nan 8.360 nan 0.000 0.414 105 F N 0.743 120.775 119.950 0.136 0.000 2.561 105 F HA 0.201 4.728 4.527 0.000 0.000 0.321 105 F C 0.605 176.510 175.800 0.175 0.000 1.065 105 F CA -1.103 57.000 58.000 0.172 0.000 0.934 105 F CB 1.383 40.464 39.000 0.133 0.000 1.215 105 F HN 0.423 nan 8.300 nan 0.000 0.471 106 H N 1.182 120.465 119.070 0.355 0.000 2.764 106 H HA 0.021 4.577 4.556 0.000 0.000 0.341 106 H C 1.149 176.577 175.328 0.166 0.000 1.072 106 H CA 0.601 56.794 56.048 0.241 0.000 1.444 106 H CB 1.653 31.602 29.762 0.312 0.000 1.458 106 H HN 0.868 nan 8.280 nan 0.000 0.572 107 S N 3.155 118.589 115.700 -0.444 0.000 2.400 107 S HA -0.234 4.236 4.470 0.000 0.000 0.234 107 S C 0.894 175.376 174.600 -0.197 0.000 1.049 107 S CA 1.788 59.810 58.200 -0.295 0.000 1.039 107 S CB -0.084 62.928 63.200 -0.313 0.000 0.856 107 S HN 0.802 nan 8.310 nan 0.000 0.465 108 E N -0.024 120.042 120.200 -0.224 0.000 2.815 108 E HA 0.339 4.689 4.350 0.000 0.000 0.211 108 E C 0.513 177.161 176.600 0.081 0.000 1.004 108 E CA -0.229 56.165 56.400 -0.010 0.000 1.173 108 E CB 0.601 30.322 29.700 0.035 0.000 1.163 108 E HN 0.339 nan 8.360 nan 0.000 0.449 109 L N 1.462 122.718 121.223 0.055 0.000 2.418 109 L HA -0.023 4.317 4.340 0.000 0.000 0.218 109 L C 1.510 178.338 176.870 -0.070 0.000 1.125 109 L CA 1.325 56.147 54.840 -0.031 0.000 0.835 109 L CB 0.205 42.215 42.059 -0.082 0.000 0.953 109 L HN 0.133 nan 8.230 nan 0.000 0.454 110 D N -1.251 119.111 120.400 -0.063 0.000 2.371 110 D HA -0.164 4.476 4.640 0.000 0.000 0.234 110 D C 1.648 177.918 176.300 -0.050 0.000 1.049 110 D CA 0.362 54.315 54.000 -0.079 0.000 0.907 110 D CB -0.232 40.522 40.800 -0.077 0.000 0.891 110 D HN 0.372 nan 8.370 nan 0.000 0.531 111 R N -0.528 119.955 120.500 -0.028 0.000 2.246 111 R HA 0.096 4.436 4.340 0.000 0.000 0.199 111 R C 1.142 177.435 176.300 -0.011 0.000 0.984 111 R CA 0.954 57.046 56.100 -0.012 0.000 1.015 111 R CB 0.402 30.707 30.300 0.008 0.000 0.930 111 R HN 0.200 nan 8.270 nan 0.000 0.475 112 T N -0.490 114.052 114.554 -0.020 0.000 3.125 112 T HA 0.268 4.618 4.350 0.000 0.000 0.252 112 T C 0.657 175.339 174.700 -0.030 0.000 0.981 112 T CA 0.002 62.095 62.100 -0.011 0.000 1.069 112 T CB 0.403 69.275 68.868 0.007 0.000 1.091 112 T HN -0.090 nan 8.240 nan 0.000 0.460 113 L N 1.559 122.747 121.223 -0.058 0.000 2.365 113 L HA 0.541 4.881 4.340 0.000 0.000 0.267 113 L C -0.630 176.157 176.870 -0.139 0.000 1.033 113 L CA -0.981 53.803 54.840 -0.093 0.000 0.802 113 L CB 0.794 42.788 42.059 -0.108 0.000 1.267 113 L HN -0.000 nan 8.230 nan 0.000 0.457 114 D N 1.287 121.582 120.400 -0.176 0.000 2.499 114 D HA 0.209 4.849 4.640 0.000 0.000 0.225 114 D C -0.358 175.760 176.300 -0.304 0.000 1.124 114 D CA -0.190 53.694 54.000 -0.193 0.000 0.938 114 D CB 1.170 41.874 40.800 -0.159 0.000 1.014 114 D HN 0.028 nan 8.370 nan 0.000 0.517 115 V N 3.655 123.364 119.914 -0.342 0.000 2.681 115 V HA -0.047 4.073 4.120 0.000 0.000 0.306 115 V C -1.700 174.105 176.094 -0.481 0.000 1.077 115 V CA -0.677 61.301 62.300 -0.537 0.000 1.224 115 V CB -0.202 31.314 31.823 -0.511 0.000 0.879 115 V HN 0.331 nan 8.190 nan 0.000 0.494 116 P HA 0.155 nan 4.420 nan 0.000 0.266 116 P C 0.459 177.709 177.300 -0.084 0.000 1.215 116 P CA 0.117 63.017 63.100 -0.333 0.000 0.763 116 P CB 0.634 32.115 31.700 -0.364 0.000 0.806 117 E N 0.968 121.136 120.200 -0.054 0.000 2.162 117 E HA 0.036 4.386 4.350 0.000 0.000 0.193 117 E C -0.167 176.465 176.600 0.054 0.000 0.953 117 E CA 0.525 56.934 56.400 0.015 0.000 0.849 117 E CB 0.359 30.051 29.700 -0.014 0.000 0.810 117 E HN 0.515 nan 8.360 nan 0.000 0.470 118 D N 0.078 120.502 120.400 0.040 0.000 2.505 118 D HA 0.252 4.892 4.640 0.000 0.000 0.250 118 D C -1.316 175.055 176.300 0.118 0.000 1.164 118 D CA -0.180 53.859 54.000 0.066 0.000 0.870 118 D CB 1.536 42.355 40.800 0.032 0.000 1.160 118 D HN 0.041 nan 8.370 nan 0.000 0.549 119 H N 0.489 119.575 119.070 0.028 0.000 3.012 119 H HA 0.288 4.844 4.556 0.000 0.000 0.367 119 H C -1.770 173.594 175.328 0.060 0.000 1.211 119 H CA -0.630 55.442 56.048 0.040 0.000 1.139 119 H CB 1.920 31.725 29.762 0.071 0.000 1.838 119 H HN 0.055 nan 8.280 nan 0.000 0.550 120 D N 4.167 124.222 120.400 -0.575 0.000 2.472 120 D HA 0.268 4.908 4.640 0.000 0.000 0.234 120 D C -2.035 173.943 176.300 -0.536 0.000 1.088 120 D CA -2.336 51.435 54.000 -0.382 0.000 0.882 120 D CB 1.714 42.392 40.800 -0.204 0.000 1.037 120 D HN 0.387 nan 8.370 nan 0.000 0.520 121 P HA 0.030 nan 4.420 nan 0.000 0.233 121 P C 0.545 177.829 177.300 -0.027 0.000 1.167 121 P CA 0.558 63.624 63.100 -0.057 0.000 0.770 121 P CB 0.585 32.334 31.700 0.080 0.000 0.837 122 D N -0.567 119.801 120.400 -0.053 0.000 2.216 122 D HA 0.024 4.664 4.640 0.000 0.000 0.208 122 D C 1.903 178.188 176.300 -0.024 0.000 0.960 122 D CA 0.863 54.848 54.000 -0.025 0.000 0.861 122 D CB -0.206 40.581 40.800 -0.021 0.000 0.985 122 D HN 0.078 nan 8.370 nan 0.000 0.493 123 A N 1.396 124.188 122.820 -0.047 0.000 1.968 123 A HA 0.082 4.402 4.320 0.000 0.000 0.217 123 A C 2.281 179.860 177.584 -0.008 0.000 1.169 123 A CA 1.590 53.609 52.037 -0.029 0.000 0.638 123 A CB -0.325 18.650 19.000 -0.041 0.000 0.812 123 A HN 0.217 nan 8.150 nan 0.000 0.446 124 A N -0.325 122.490 122.820 -0.009 0.000 1.897 124 A HA -0.116 4.204 4.320 0.000 0.000 0.215 124 A C 1.999 179.613 177.584 0.049 0.000 1.181 124 A CA 1.596 53.662 52.037 0.049 0.000 0.620 124 A CB -0.483 18.590 19.000 0.121 0.000 0.821 124 A HN 0.605 nan 8.150 nan 0.000 0.443 125 E N -0.406 119.816 120.200 0.037 0.000 2.110 125 E HA -0.225 4.125 4.350 0.000 0.000 0.193 125 E C 1.983 178.601 176.600 0.030 0.000 0.988 125 E CA 1.238 57.658 56.400 0.034 0.000 0.804 125 E CB -0.093 29.622 29.700 0.026 0.000 0.745 125 E HN 0.745 nan 8.360 nan 0.000 0.458 126 E N 0.195 120.409 120.200 0.022 0.000 2.106 126 E HA -0.230 4.120 4.350 0.000 0.000 0.192 126 E C 2.102 178.718 176.600 0.027 0.000 0.984 126 E CA 0.862 57.274 56.400 0.020 0.000 0.806 126 E CB 0.055 29.762 29.700 0.011 0.000 0.750 126 E HN 0.262 nan 8.360 nan 0.000 0.458 127 Q N 0.165 119.982 119.800 0.029 0.000 2.167 127 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 127 Q C 2.106 178.131 176.000 0.041 0.000 0.970 127 Q CA 1.073 56.896 55.803 0.033 0.000 0.855 127 Q CB 0.076 28.834 28.738 0.033 0.000 0.911 127 Q HN 0.360 nan 8.270 nan 0.000 0.438 128 I N -0.172 120.425 120.570 0.045 0.000 2.286 128 I HA -0.240 3.930 4.170 0.000 0.000 0.245 128 I C 2.281 178.443 176.117 0.076 0.000 1.104 128 I CA 0.945 62.276 61.300 0.051 0.000 1.397 128 I CB -0.166 37.859 38.000 0.042 0.000 1.072 128 I HN 0.113 nan 8.210 nan 0.000 0.417 129 R N 0.513 121.057 120.500 0.072 0.000 2.115 129 R HA -0.114 4.226 4.340 0.000 0.000 0.226 129 R C 1.651 177.995 176.300 0.073 0.000 1.100 129 R CA 1.065 57.220 56.100 0.090 0.000 0.980 129 R CB -0.247 30.089 30.300 0.060 0.000 0.875 129 R HN 0.349 nan 8.270 nan 0.000 0.445 130 D N 0.649 121.079 120.400 0.051 0.000 2.183 130 D HA -0.062 4.578 4.640 0.000 0.000 0.203 130 D C 1.710 178.039 176.300 0.049 0.000 0.969 130 D CA 1.126 55.147 54.000 0.036 0.000 0.842 130 D CB 0.047 40.863 40.800 0.027 0.000 0.957 130 D HN 0.210 nan 8.370 nan 0.000 0.484 131 A N 0.258 123.120 122.820 0.070 0.000 1.968 131 A HA -0.190 4.130 4.320 0.000 0.000 0.217 131 A C 2.004 179.664 177.584 0.127 0.000 1.169 131 A CA 1.288 53.373 52.037 0.080 0.000 0.638 131 A CB -0.593 18.449 19.000 0.071 0.000 0.812 131 A HN 0.206 nan 8.150 nan 0.000 0.446 132 H N 0.274 119.353 119.070 0.016 0.000 2.395 132 H HA 0.026 4.582 4.556 0.000 0.000 0.299 132 H C 1.753 177.087 175.328 0.010 0.000 1.070 132 H CA 1.785 57.841 56.048 0.013 0.000 1.356 132 H CB -0.161 29.607 29.762 0.011 0.000 1.401 132 H HN 0.611 nan 8.280 nan 0.000 0.524 133 E N -0.410 119.777 120.200 -0.022 0.000 2.150 133 E HA -0.042 4.308 4.350 0.000 0.000 0.193 133 E C 2.043 178.628 176.600 -0.025 0.000 0.985 133 E CA 0.752 57.099 56.400 -0.088 0.000 0.814 133 E CB 0.013 29.678 29.700 -0.058 0.000 0.752 133 E HN 0.531 nan 8.360 nan 0.000 0.466 134 A N 0.226 123.058 122.820 0.019 0.000 2.169 134 A HA 0.197 4.517 4.320 0.000 0.000 0.212 134 A C 1.722 179.329 177.584 0.039 0.000 1.153 134 A CA 0.824 52.876 52.037 0.026 0.000 0.756 134 A CB -0.264 18.755 19.000 0.031 0.000 0.813 134 A HN 0.316 nan 8.150 nan 0.000 0.471 135 G N -0.569 108.273 108.800 0.069 0.000 2.176 135 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 135 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 135 G C 0.159 175.100 174.900 0.068 0.000 1.024 135 G CA 0.508 45.657 45.100 0.082 0.000 0.755 135 G HN 0.433 nan 8.290 nan 0.000 0.507 136 D N -0.909 119.535 120.400 0.073 0.000 2.407 136 D HA 0.143 4.783 4.640 0.000 0.000 0.208 136 D C 1.173 177.510 176.300 0.063 0.000 1.083 136 D CA -0.274 53.761 54.000 0.059 0.000 0.844 136 D CB 0.467 41.298 40.800 0.052 0.000 0.967 136 D HN 0.409 nan 8.370 nan 0.000 0.506 137 L N 1.263 122.526 121.223 0.067 0.000 2.418 137 L HA 0.310 4.650 4.340 0.000 0.000 0.274 137 L C 1.349 178.237 176.870 0.030 0.000 1.135 137 L CA 0.213 55.079 54.840 0.043 0.000 0.870 137 L CB 1.104 43.160 42.059 -0.006 0.000 1.154 137 L HN -0.046 nan 8.230 nan 0.000 0.462 138 G N 3.832 112.671 108.800 0.064 0.000 2.648 138 G HA2 0.035 3.995 3.960 0.000 0.000 0.217 138 G HA3 0.035 3.995 3.960 0.000 0.000 0.217 138 G C -0.183 174.722 174.900 0.009 0.000 1.386 138 G CA 0.690 45.822 45.100 0.055 0.000 0.920 138 G HN 0.717 nan 8.290 nan 0.000 0.540 139 D N -1.053 119.361 120.400 0.023 0.000 2.552 139 D HA 0.486 5.126 4.640 0.000 0.000 0.239 139 D C -1.188 175.123 176.300 0.020 0.000 1.139 139 D CA -0.748 53.225 54.000 -0.044 0.000 0.914 139 D CB 1.469 42.187 40.800 -0.135 0.000 1.461 139 D HN 0.165 nan 8.370 nan 0.000 0.462 140 L N 0.559 121.753 121.223 -0.048 0.000 2.298 140 L HA 0.554 4.894 4.340 0.000 0.000 0.284 140 L C 0.275 177.089 176.870 -0.093 0.000 1.013 140 L CA -0.578 54.244 54.840 -0.031 0.000 0.824 140 L CB 1.332 43.355 42.059 -0.060 0.000 1.221 140 L HN 0.174 nan 8.230 nan 0.000 0.418 141 R N 3.993 124.471 120.500 -0.037 0.000 2.807 141 R HA 0.748 5.088 4.340 0.000 0.000 0.276 141 R C -1.327 174.922 176.300 -0.085 0.000 0.979 141 R CA -1.006 55.030 56.100 -0.108 0.000 0.928 141 R CB 2.419 32.685 30.300 -0.057 0.000 1.191 141 R HN 0.435 nan 8.270 nan 0.000 0.471 142 L N 2.710 123.855 121.223 -0.130 0.000 2.307 142 L HA 0.457 4.797 4.340 0.000 0.000 0.284 142 L C -0.122 176.690 176.870 -0.098 0.000 1.023 142 L CA -1.065 53.693 54.840 -0.136 0.000 0.810 142 L CB 1.463 43.419 42.059 -0.171 0.000 1.231 142 L HN 0.357 nan 8.230 nan 0.000 0.423 143 I N 2.572 123.056 120.570 -0.145 0.000 2.379 143 I HA 0.194 4.364 4.170 0.000 0.000 0.290 143 I C 0.178 176.256 176.117 -0.066 0.000 1.063 143 I CA 0.371 61.609 61.300 -0.104 0.000 1.351 143 I CB 0.467 38.325 38.000 -0.236 0.000 1.410 143 I HN 0.605 nan 8.210 nan 0.000 0.505 144 T N 6.195 120.769 114.554 0.032 0.000 2.893 144 T HA 0.535 4.885 4.350 0.000 0.000 0.291 144 T C -0.226 174.553 174.700 0.131 0.000 1.028 144 T CA -0.605 61.536 62.100 0.070 0.000 0.995 144 T CB 2.215 71.126 68.868 0.072 0.000 1.051 144 T HN 0.638 nan 8.240 nan 0.000 0.470 145 H N -0.266 118.831 119.070 0.044 0.000 2.894 145 H HA 0.734 5.290 4.556 0.000 0.000 0.368 145 H C -0.761 174.555 175.328 -0.021 0.000 1.181 145 H CA -0.870 55.197 56.048 0.033 0.000 1.146 145 H CB 1.397 31.205 29.762 0.077 0.000 1.839 145 H HN 0.690 nan 8.280 nan 0.000 0.557 146 T N -1.186 113.414 114.554 0.077 0.000 2.936 146 T HA 0.486 4.836 4.350 0.000 0.000 0.282 146 T C -0.089 174.670 174.700 0.097 0.000 1.003 146 T CA -0.860 61.240 62.100 -0.000 0.000 1.005 146 T CB 1.345 70.269 68.868 0.093 0.000 1.097 146 T HN 0.362 nan 8.240 nan 0.000 0.532 147 V N 3.061 122.988 119.914 0.022 0.000 2.235 147 V HA 0.289 4.409 4.120 0.000 0.000 0.266 147 V C -1.878 174.243 176.094 0.045 0.000 1.055 147 V CA -1.548 60.720 62.300 -0.054 0.000 0.844 147 V CB 0.573 32.274 31.823 -0.204 0.000 1.097 147 V HN 0.760 nan 8.190 nan 0.000 0.453 148 P HA -0.070 nan 4.420 nan 0.000 0.225 148 P C 1.139 178.402 177.300 -0.061 0.000 1.148 148 P CA 0.797 63.852 63.100 -0.075 0.000 0.779 148 P CB 0.398 32.029 31.700 -0.115 0.000 0.780 149 D N -0.468 119.946 120.400 0.023 0.000 2.219 149 D HA -0.061 4.579 4.640 0.000 0.000 0.205 149 D C 1.899 178.224 176.300 0.041 0.000 0.970 149 D CA 0.915 54.947 54.000 0.053 0.000 0.851 149 D CB -0.407 40.487 40.800 0.155 0.000 0.943 149 D HN -0.003 nan 8.370 nan 0.000 0.488 150 A N -0.341 122.504 122.820 0.042 0.000 2.119 150 A HA 0.055 4.375 4.320 0.000 0.000 0.217 150 A C 0.827 178.436 177.584 0.042 0.000 1.153 150 A CA 0.358 52.426 52.037 0.051 0.000 0.692 150 A CB 0.170 19.205 19.000 0.059 0.000 0.799 150 A HN 0.075 nan 8.150 nan 0.000 0.458 151 V N 0.472 120.391 119.914 0.008 0.000 2.318 151 V HA 0.213 4.333 4.120 0.000 0.000 0.271 151 V C -1.920 174.128 176.094 -0.076 0.000 1.030 151 V CA -1.066 61.226 62.300 -0.015 0.000 0.844 151 V CB 1.172 32.969 31.823 -0.044 0.000 1.015 151 V HN 0.174 nan 8.190 nan 0.000 0.460 152 P HA -0.032 nan 4.420 nan 0.000 0.221 152 P C 1.585 178.784 177.300 -0.168 0.000 1.150 152 P CA 0.918 63.965 63.100 -0.089 0.000 0.800 152 P CB 0.340 32.008 31.700 -0.054 0.000 0.787 153 S N -1.072 114.456 115.700 -0.286 0.000 2.428 153 S HA 0.003 4.473 4.470 0.000 0.000 0.230 153 S C 0.935 175.280 174.600 -0.426 0.000 1.014 153 S CA 0.444 58.339 58.200 -0.508 0.000 0.957 153 S CB -0.447 62.041 63.200 -1.187 0.000 0.784 153 S HN -0.057 nan 8.310 nan 0.000 0.499 154 V N 3.830 123.552 119.914 -0.321 0.000 2.432 154 V HA 0.151 4.271 4.120 0.000 0.000 0.271 154 V C -1.533 174.452 176.094 -0.181 0.000 1.046 154 V CA -1.391 60.761 62.300 -0.247 0.000 0.945 154 V CB 0.937 32.519 31.823 -0.402 0.000 0.992 154 V HN 0.169 nan 8.190 nan 0.000 0.471 155 P HA -0.092 nan 4.420 nan 0.000 0.218 155 P C 0.345 177.605 177.300 -0.066 0.000 1.149 155 P CA 0.787 63.838 63.100 -0.081 0.000 0.817 155 P CB 0.114 31.782 31.700 -0.053 0.000 0.785 156 K N 0.067 120.423 120.400 -0.073 0.000 2.237 156 K HA 0.178 4.498 4.320 0.000 0.000 0.270 156 K C 0.292 176.868 176.600 -0.042 0.000 1.015 156 K CA -0.048 56.213 56.287 -0.044 0.000 0.949 156 K CB 0.975 33.463 32.500 -0.019 0.000 0.976 156 K HN -0.133 nan 8.250 nan 0.000 0.472 157 K N 1.109 121.509 120.400 0.001 0.000 2.399 157 K HA 0.036 4.356 4.320 0.000 0.000 0.196 157 K C -0.008 176.633 176.600 0.068 0.000 1.103 157 K CA -0.079 56.230 56.287 0.037 0.000 0.986 157 K CB 0.499 33.024 32.500 0.042 0.000 0.952 157 K HN 0.514 nan 8.250 nan 0.000 0.541 158 K N 3.186 123.617 120.400 0.052 0.000 2.395 158 K HA 0.058 4.378 4.320 0.000 0.000 0.283 158 K C -2.574 174.079 176.600 0.089 0.000 1.068 158 K CA -1.505 54.818 56.287 0.060 0.000 1.039 158 K CB 0.362 32.888 32.500 0.043 0.000 0.924 158 K HN -0.217 nan 8.250 nan 0.000 0.468 159 P HA 0.007 nan 4.420 nan 0.000 0.269 159 P C -1.254 176.131 177.300 0.142 0.000 1.215 159 P CA -0.039 63.150 63.100 0.149 0.000 0.780 159 P CB 0.545 32.318 31.700 0.122 0.000 0.898 160 D N 1.638 122.145 120.400 0.178 0.000 2.443 160 D HA 0.180 4.820 4.640 0.000 0.000 0.221 160 D C -0.371 176.006 176.300 0.127 0.000 1.097 160 D CA -0.072 54.008 54.000 0.134 0.000 0.865 160 D CB 0.667 41.538 40.800 0.119 0.000 1.034 160 D HN -0.030 nan 8.370 nan 0.000 0.511 161 V N 4.353 124.340 119.914 0.123 0.000 2.498 161 V HA 0.481 4.601 4.120 0.000 0.000 0.279 161 V C 0.562 176.722 176.094 0.109 0.000 1.048 161 V CA -0.303 62.079 62.300 0.138 0.000 0.967 161 V CB 0.997 32.904 31.823 0.139 0.000 0.988 161 V HN 0.460 nan 8.190 nan 0.000 0.473 162 M N 2.415 122.084 119.600 0.115 0.000 2.465 162 M HA 0.638 5.118 4.480 0.000 0.000 0.284 162 M C -1.107 175.279 176.300 0.144 0.000 1.212 162 M CA -0.668 54.708 55.300 0.126 0.000 0.910 162 M CB 2.074 34.745 32.600 0.119 0.000 1.725 162 M HN 0.605 nan 8.290 nan 0.000 0.477 163 E N 1.253 121.561 120.200 0.181 0.000 2.249 163 E HA 0.625 4.975 4.350 0.000 0.000 0.280 163 E C -1.124 175.599 176.600 0.206 0.000 1.016 163 E CA -0.084 56.415 56.400 0.164 0.000 0.830 163 E CB 1.332 31.148 29.700 0.194 0.000 1.081 163 E HN 0.738 nan 8.360 nan 0.000 0.395 164 T N 3.965 118.527 114.554 0.013 0.000 2.879 164 T HA 0.284 4.634 4.350 0.000 0.000 0.290 164 T C -0.314 174.052 174.700 -0.556 0.000 0.993 164 T CA -0.708 61.259 62.100 -0.220 0.000 0.975 164 T CB 1.353 70.219 68.868 -0.003 0.000 0.981 164 T HN 0.408 nan 8.240 nan 0.000 0.439 165 R N 1.837 121.579 120.500 -1.262 0.000 2.594 165 R HA 0.491 4.831 4.340 0.000 0.000 0.272 165 R C -0.876 175.099 176.300 -0.542 0.000 1.074 165 R CA -0.256 55.264 56.100 -0.968 0.000 1.105 165 R CB 0.397 29.836 30.300 -1.436 0.000 1.008 165 R HN 0.423 nan 8.270 nan 0.000 0.472 166 V N 3.048 122.757 119.914 -0.341 0.000 2.384 166 V HA 0.547 4.667 4.120 0.000 0.000 0.287 166 V C 0.526 176.514 176.094 -0.176 0.000 1.020 166 V CA -0.522 61.657 62.300 -0.201 0.000 0.850 166 V CB 1.477 33.228 31.823 -0.120 0.000 0.987 166 V HN 0.964 nan 8.190 nan 0.000 0.436 167 G N 1.792 110.505 108.800 -0.145 0.000 2.569 167 G HA2 0.873 4.833 3.960 0.000 0.000 0.300 167 G HA3 0.873 4.833 3.960 0.000 0.000 0.300 167 G C -0.088 174.747 174.900 -0.108 0.000 1.269 167 G CA -0.015 45.016 45.100 -0.115 0.000 0.959 167 G HN 1.209 nan 8.290 nan 0.000 0.478 168 G N -0.800 107.943 108.800 -0.095 0.000 2.579 168 G HA2 0.537 4.497 3.960 0.000 0.000 0.080 168 G HA3 0.537 4.497 3.960 0.000 0.000 0.080 168 G C 0.672 175.522 174.900 -0.082 0.000 1.040 168 G CA 0.639 45.677 45.100 -0.103 0.000 1.118 168 G HN 1.383 nan 8.290 nan 0.000 0.485 169 G N 0.400 109.148 108.800 -0.086 0.000 3.078 169 G HA2 0.450 4.410 3.960 0.000 0.000 0.163 169 G HA3 0.450 4.410 3.960 0.000 0.000 0.163 169 G C 1.079 175.952 174.900 -0.045 0.000 1.894 169 G CA 1.611 46.674 45.100 -0.061 0.000 0.951 169 G HN 1.823 nan 8.290 nan 0.000 0.446 170 S N -0.643 115.039 115.700 -0.030 0.000 2.632 170 S HA 0.275 4.745 4.470 0.000 0.000 0.267 170 S C 1.381 175.963 174.600 -0.030 0.000 1.276 170 S CA 0.010 58.204 58.200 -0.011 0.000 0.998 170 S CB 1.618 64.831 63.200 0.020 0.000 0.953 170 S HN 0.875 nan 8.310 nan 0.000 0.547 171 V N -0.025 119.859 119.914 -0.050 0.000 2.913 171 V HA -0.065 4.055 4.120 0.000 0.000 0.260 171 V C 2.112 178.113 176.094 -0.156 0.000 1.098 171 V CA 1.577 63.779 62.300 -0.164 0.000 1.121 171 V CB -1.730 29.899 31.823 -0.324 0.000 0.714 171 V HN 0.816 nan 8.190 nan 0.000 0.487 172 S N 0.421 116.145 115.700 0.040 0.000 2.377 172 S HA -0.116 4.354 4.470 0.000 0.000 0.223 172 S C 1.757 176.390 174.600 0.056 0.000 1.030 172 S CA 1.281 59.565 58.200 0.140 0.000 0.970 172 S CB -0.339 62.987 63.200 0.210 0.000 0.830 172 S HN 0.616 nan 8.310 nan 0.000 0.473 173 D N 1.572 121.989 120.400 0.028 0.000 2.149 173 D HA -0.077 4.563 4.640 0.000 0.000 0.201 173 D C 2.100 178.409 176.300 0.016 0.000 0.972 173 D CA 0.811 54.819 54.000 0.014 0.000 0.835 173 D CB -0.149 40.645 40.800 -0.009 0.000 0.966 173 D HN 0.509 nan 8.370 nan 0.000 0.476 174 R N 0.472 120.966 120.500 -0.009 0.000 2.236 174 R HA 0.103 4.443 4.340 0.000 0.000 0.208 174 R C 2.263 178.571 176.300 0.014 0.000 1.036 174 R CA 0.323 56.427 56.100 0.005 0.000 1.001 174 R CB -0.497 29.776 30.300 -0.044 0.000 0.896 174 R HN 0.144 nan 8.270 nan 0.000 0.464 175 L N 0.930 122.148 121.223 -0.009 0.000 2.072 175 L HA -0.090 4.250 4.340 0.000 0.000 0.205 175 L C 1.466 178.338 176.870 0.003 0.000 1.079 175 L CA 1.508 56.339 54.840 -0.015 0.000 0.752 175 L CB -0.173 41.880 42.059 -0.010 0.000 0.906 175 L HN 0.252 nan 8.230 nan 0.000 0.436 176 D N -1.374 119.041 120.400 0.025 0.000 2.144 176 D HA -0.239 4.401 4.640 0.000 0.000 0.200 176 D C 1.822 178.139 176.300 0.028 0.000 0.978 176 D CA 1.312 55.327 54.000 0.025 0.000 0.833 176 D CB 0.008 40.829 40.800 0.034 0.000 0.961 176 D HN 0.458 nan 8.370 nan 0.000 0.470 177 H N 0.965 120.007 119.070 -0.048 0.000 2.389 177 H HA 0.029 4.585 4.556 0.000 0.000 0.299 177 H C 1.881 177.163 175.328 -0.076 0.000 1.081 177 H CA 1.874 57.885 56.048 -0.060 0.000 1.345 177 H CB -0.023 29.698 29.762 -0.068 0.000 1.393 177 H HN 0.044 nan 8.280 nan 0.000 0.520 178 A N 0.448 123.214 122.820 -0.092 0.000 1.898 178 A HA -0.073 4.247 4.320 0.000 0.000 0.216 178 A C 2.481 179.970 177.584 -0.158 0.000 1.181 178 A CA 1.438 53.383 52.037 -0.154 0.000 0.620 178 A CB -0.843 18.103 19.000 -0.090 0.000 0.819 178 A HN 0.465 nan 8.150 nan 0.000 0.442 179 L N -0.487 120.676 121.223 -0.101 0.000 2.093 179 L HA -0.169 4.171 4.340 0.000 0.000 0.208 179 L C 1.945 178.758 176.870 -0.096 0.000 1.085 179 L CA 1.238 56.031 54.840 -0.079 0.000 0.755 179 L CB -0.518 41.518 42.059 -0.039 0.000 0.904 179 L HN 0.307 nan 8.230 nan 0.000 0.435 180 D N 0.136 120.465 120.400 -0.119 0.000 2.178 180 D HA -0.128 4.512 4.640 0.000 0.000 0.201 180 D C 2.246 178.456 176.300 -0.151 0.000 0.980 180 D CA 1.245 55.173 54.000 -0.120 0.000 0.842 180 D CB 0.072 40.803 40.800 -0.114 0.000 0.948 180 D HN 0.349 nan 8.370 nan 0.000 0.472 181 I N 0.236 120.671 120.570 -0.224 0.000 2.193 181 I HA -0.198 3.972 4.170 0.000 0.000 0.240 181 I C 2.465 178.496 176.117 -0.145 0.000 1.084 181 I CA 0.494 61.666 61.300 -0.214 0.000 1.365 181 I CB -0.243 37.569 38.000 -0.313 0.000 1.064 181 I HN -0.143 nan 8.210 nan 0.000 0.410 182 V N 0.794 120.621 119.914 -0.146 0.000 2.237 182 V HA -0.249 3.871 4.120 0.000 0.000 0.245 182 V C 2.476 178.521 176.094 -0.082 0.000 1.046 182 V CA 1.793 64.024 62.300 -0.115 0.000 1.007 182 V CB -0.743 31.006 31.823 -0.124 0.000 0.638 182 V HN 0.401 nan 8.190 nan 0.000 0.445 183 E N 0.202 120.361 120.200 -0.069 0.000 2.219 183 E HA -0.230 4.120 4.350 0.000 0.000 0.198 183 E C 1.872 178.443 176.600 -0.047 0.000 0.998 183 E CA 1.396 57.767 56.400 -0.048 0.000 0.818 183 E CB -0.413 29.265 29.700 -0.036 0.000 0.741 183 E HN 0.666 nan 8.360 nan 0.000 0.477 184 D N -0.778 119.591 120.400 -0.051 0.000 2.085 184 D HA -0.055 4.585 4.640 0.000 0.000 0.199 184 D C 1.621 177.900 176.300 -0.036 0.000 0.981 184 D CA 1.852 55.829 54.000 -0.038 0.000 0.834 184 D CB 0.109 40.889 40.800 -0.034 0.000 0.992 184 D HN 0.400 nan 8.370 nan 0.000 0.457 185 G N -2.341 106.437 108.800 -0.037 0.000 4.491 185 G HA2 0.225 4.185 3.960 0.000 0.000 0.216 185 G HA3 0.225 4.185 3.960 0.000 0.000 0.216 185 G C 0.989 175.887 174.900 -0.003 0.000 0.705 185 G CA 0.496 45.578 45.100 -0.029 0.000 0.832 185 G HN 0.540 nan 8.290 nan 0.000 0.602 186 G N 0.137 108.933 108.800 -0.007 0.000 2.179 186 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 186 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 186 G C 0.097 175.081 174.900 0.140 0.000 0.977 186 G CA 0.784 45.895 45.100 0.018 0.000 0.641 186 G HN 0.843 nan 8.290 nan 0.000 0.533 187 E N 1.806 122.071 120.200 0.108 0.000 2.351 187 E HA 0.392 4.742 4.350 0.000 0.000 0.266 187 E C 0.412 177.136 176.600 0.207 0.000 1.031 187 E CA -0.304 56.175 56.400 0.131 0.000 0.911 187 E CB 0.163 29.898 29.700 0.060 0.000 0.986 187 E HN 0.646 nan 8.360 nan 0.000 0.446 188 H N 1.402 120.505 119.070 0.054 0.000 3.012 188 H HA 0.696 5.252 4.556 0.000 0.000 0.367 188 H C -1.483 173.937 175.328 0.152 0.000 1.211 188 H CA -1.090 55.004 56.048 0.076 0.000 1.139 188 H CB 0.977 30.787 29.762 0.081 0.000 1.838 188 H HN 0.412 nan 8.280 nan 0.000 0.550 189 A N 1.728 124.536 122.820 -0.019 0.000 2.309 189 A HA 0.447 4.767 4.320 0.000 0.000 0.317 189 A C 1.218 178.362 177.584 -0.734 0.000 1.134 189 A CA -0.587 51.295 52.037 -0.259 0.000 0.866 189 A CB 1.329 20.230 19.000 -0.167 0.000 1.329 189 A HN 0.764 nan 8.150 nan 0.000 0.477 190 M N 0.507 119.480 119.600 -1.045 0.000 2.213 190 M HA -0.120 4.360 4.480 0.000 0.000 0.263 190 M C 1.231 177.280 176.300 -0.418 0.000 1.062 190 M CA 1.801 56.486 55.300 -1.025 0.000 1.105 190 M CB -0.559 31.610 32.600 -0.718 0.000 1.385 190 M HN 0.753 nan 8.290 nan 0.000 0.417 191 N N 0.664 119.179 118.700 -0.309 0.000 2.149 191 N HA -0.160 4.580 4.740 0.000 0.000 0.188 191 N C 1.078 176.498 175.510 -0.151 0.000 1.019 191 N CA 1.701 54.641 53.050 -0.184 0.000 0.857 191 N CB -0.597 37.800 38.487 -0.149 0.000 0.997 191 N HN 0.451 nan 8.380 nan 0.000 0.426 192 D N 0.292 120.597 120.400 -0.157 0.000 2.218 192 D HA -0.017 4.623 4.640 0.000 0.000 0.204 192 D C 1.837 178.056 176.300 -0.134 0.000 0.976 192 D CA 0.701 54.641 54.000 -0.100 0.000 0.853 192 D CB 0.079 40.862 40.800 -0.028 0.000 0.939 192 D HN 0.383 nan 8.370 nan 0.000 0.481 193 I N -1.978 118.459 120.570 -0.223 0.000 3.565 193 I HA 0.087 4.257 4.170 0.000 0.000 0.287 193 I C 0.092 175.835 176.117 -0.623 0.000 1.193 193 I CA 0.085 61.135 61.300 -0.417 0.000 1.402 193 I CB 0.449 38.158 38.000 -0.485 0.000 1.284 193 I HN -0.224 nan 8.210 nan 0.000 0.454 194 F N 0.639 120.494 119.950 -0.160 0.000 2.507 194 F HA 0.618 5.145 4.527 0.000 0.000 0.327 194 F C 0.233 175.937 175.800 -0.160 0.000 1.068 194 F CA -0.778 57.129 58.000 -0.156 0.000 0.965 194 F CB 1.399 40.273 39.000 -0.211 0.000 1.192 194 F HN -0.226 nan 8.300 nan 0.000 0.476 195 R N 1.406 121.954 120.500 0.079 0.000 2.621 195 R HA 0.777 5.117 4.340 0.000 0.000 0.292 195 R C -1.160 175.130 176.300 -0.018 0.000 0.969 195 R CA -0.698 55.398 56.100 -0.007 0.000 0.887 195 R CB 1.592 31.876 30.300 -0.028 0.000 1.180 195 R HN 0.790 nan 8.270 nan 0.000 0.450 196 A N 2.225 125.010 122.820 -0.058 0.000 2.548 196 A HA 0.426 4.746 4.320 0.000 0.000 0.247 196 A C 1.158 178.693 177.584 -0.081 0.000 1.067 196 A CA 0.998 52.989 52.037 -0.077 0.000 0.757 196 A CB -0.481 18.472 19.000 -0.077 0.000 0.996 196 A HN 1.303 nan 8.150 nan 0.000 0.504 197 G N 1.888 110.618 108.800 -0.116 0.000 2.231 197 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 197 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 197 G C 0.045 174.784 174.900 -0.268 0.000 0.996 197 G CA 0.211 45.210 45.100 -0.169 0.000 0.645 197 G HN 0.794 nan 8.290 nan 0.000 0.498 198 E N -0.479 119.616 120.200 -0.175 0.000 2.345 198 E HA 0.526 4.876 4.350 0.000 0.000 0.259 198 E C -0.693 175.782 176.600 -0.208 0.000 1.117 198 E CA -0.625 55.692 56.400 -0.139 0.000 0.913 198 E CB 0.727 30.464 29.700 0.062 0.000 1.057 198 E HN 0.345 nan 8.360 nan 0.000 0.432 199 Y N 0.328 120.684 120.300 0.092 0.000 2.326 199 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 199 Y C 0.248 176.224 175.900 0.127 0.000 1.023 199 Y CA -0.707 57.444 58.100 0.085 0.000 1.143 199 Y CB 1.443 39.942 38.460 0.065 0.000 1.183 199 Y HN 0.439 nan 8.280 nan 0.000 0.485 200 A N 2.531 125.507 122.820 0.260 0.000 2.354 200 A HA 0.630 4.950 4.320 0.000 0.000 0.321 200 A C -1.275 176.428 177.584 0.199 0.000 1.125 200 A CA -0.909 51.267 52.037 0.232 0.000 0.799 200 A CB 0.909 19.970 19.000 0.102 0.000 1.293 200 A HN 0.633 nan 8.150 nan 0.000 0.452 201 D N 1.230 121.741 120.400 0.184 0.000 2.349 201 D HA 0.450 5.090 4.640 0.000 0.000 0.232 201 D C -0.655 175.750 176.300 0.176 0.000 1.071 201 D CA 0.086 54.175 54.000 0.148 0.000 0.832 201 D CB 1.619 42.488 40.800 0.115 0.000 1.086 201 D HN 0.151 nan 8.370 nan 0.000 0.504 202 V N 1.604 121.555 119.914 0.062 0.000 2.439 202 V HA 0.685 4.805 4.120 0.000 0.000 0.282 202 V C 0.385 176.432 176.094 -0.079 0.000 1.039 202 V CA -0.729 61.508 62.300 -0.105 0.000 0.913 202 V CB 1.324 32.994 31.823 -0.255 0.000 0.983 202 V HN 0.644 nan 8.190 nan 0.000 0.460 203 A N 3.565 126.280 122.820 -0.174 0.000 2.350 203 A HA 1.003 5.323 4.320 0.000 0.000 0.324 203 A C 0.129 177.518 177.584 -0.325 0.000 1.118 203 A CA -0.043 51.808 52.037 -0.310 0.000 0.783 203 A CB 1.736 20.303 19.000 -0.721 0.000 1.236 203 A HN 1.259 nan 8.150 nan 0.000 0.457 204 G N -0.612 108.030 108.800 -0.263 0.000 2.673 204 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 204 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 204 G C -1.718 173.054 174.900 -0.213 0.000 1.450 204 G CA -0.432 44.526 45.100 -0.237 0.000 0.837 204 G HN 0.923 nan 8.290 nan 0.000 0.505 205 V N 2.151 121.927 119.914 -0.231 0.000 2.364 205 V HA 0.421 4.541 4.120 0.000 0.000 0.272 205 V C 1.250 177.210 176.094 -0.223 0.000 1.036 205 V CA -0.094 62.032 62.300 -0.289 0.000 0.880 205 V CB 0.652 32.195 31.823 -0.467 0.000 0.991 205 V HN 1.121 nan 8.190 nan 0.000 0.460 206 T N 3.228 117.676 114.554 -0.177 0.000 2.649 206 T HA 0.081 4.431 4.350 0.000 0.000 0.337 206 T C 0.187 174.848 174.700 -0.065 0.000 1.070 206 T CA -0.405 61.623 62.100 -0.120 0.000 1.052 206 T CB 0.201 68.999 68.868 -0.117 0.000 0.994 206 T HN 0.579 nan 8.240 nan 0.000 0.544 207 K N 1.135 121.506 120.400 -0.049 0.000 2.412 207 K HA 0.328 4.648 4.320 0.000 0.000 0.284 207 K C 0.855 177.444 176.600 -0.019 0.000 1.046 207 K CA -0.155 56.124 56.287 -0.012 0.000 0.999 207 K CB 0.330 32.813 32.500 -0.027 0.000 0.941 207 K HN 0.787 nan 8.250 nan 0.000 0.474 208 G N 2.656 111.477 108.800 0.034 0.000 2.361 208 G HA2 0.017 3.977 3.960 0.000 0.000 0.260 208 G HA3 0.017 3.977 3.960 0.000 0.000 0.260 208 G C 0.113 174.980 174.900 -0.054 0.000 1.261 208 G CA -0.374 44.718 45.100 -0.012 0.000 0.897 208 G HN 0.598 nan 8.290 nan 0.000 0.499 209 K N 1.662 122.018 120.400 -0.073 0.000 2.374 209 K HA 0.343 4.663 4.320 0.000 0.000 0.202 209 K C 1.579 178.148 176.600 -0.052 0.000 1.040 209 K CA 0.409 56.661 56.287 -0.058 0.000 1.085 209 K CB 0.787 33.252 32.500 -0.058 0.000 0.873 209 K HN 0.907 nan 8.250 nan 0.000 0.539 210 G N 1.209 109.972 108.800 -0.062 0.000 2.547 210 G HA2 -0.339 3.621 3.960 0.000 0.000 0.271 210 G HA3 -0.339 3.621 3.960 0.000 0.000 0.271 210 G C -0.134 174.752 174.900 -0.023 0.000 1.209 210 G CA 0.083 45.155 45.100 -0.048 0.000 0.959 210 G HN 0.283 nan 8.290 nan 0.000 0.563 211 T N -0.564 113.984 114.554 -0.009 0.000 2.771 211 T HA 0.694 5.044 4.350 0.000 0.000 0.291 211 T C -0.272 174.435 174.700 0.012 0.000 0.954 211 T CA -0.277 61.830 62.100 0.011 0.000 1.045 211 T CB 1.913 70.792 68.868 0.018 0.000 0.917 211 T HN 0.738 nan 8.240 nan 0.000 0.484 212 Q N 1.557 121.371 119.800 0.022 0.000 2.484 212 Q HA 0.605 4.945 4.340 0.000 0.000 0.285 212 Q C 0.295 176.328 176.000 0.054 0.000 1.097 212 Q CA -0.874 54.943 55.803 0.024 0.000 0.802 212 Q CB 2.273 31.013 28.738 0.003 0.000 1.444 212 Q HN 0.918 nan 8.270 nan 0.000 0.429 213 G N 0.507 109.342 108.800 0.060 0.000 2.580 213 G HA2 0.317 4.277 3.960 0.000 0.000 0.278 213 G HA3 0.317 4.277 3.960 0.000 0.000 0.278 213 G C -1.817 173.165 174.900 0.137 0.000 1.212 213 G CA -1.039 44.116 45.100 0.092 0.000 0.939 213 G HN 0.314 nan 8.290 nan 0.000 0.513 214 P HA -0.091 nan 4.420 nan 0.000 0.219 214 P C 1.958 179.388 177.300 0.218 0.000 1.146 214 P CA 0.491 63.757 63.100 0.278 0.000 0.808 214 P CB 0.122 31.933 31.700 0.184 0.000 0.779 215 V N 0.147 120.140 119.914 0.131 0.000 2.358 215 V HA -0.233 3.887 4.120 0.000 0.000 0.246 215 V C 2.471 178.607 176.094 0.071 0.000 1.047 215 V CA 1.936 64.293 62.300 0.096 0.000 1.035 215 V CB -0.927 30.938 31.823 0.070 0.000 0.658 215 V HN 0.147 nan 8.190 nan 0.000 0.452 216 K N 0.118 120.548 120.400 0.050 0.000 2.044 216 K HA -0.092 4.228 4.320 0.000 0.000 0.204 216 K C 2.446 179.025 176.600 -0.036 0.000 1.045 216 K CA 0.947 57.239 56.287 0.007 0.000 0.951 216 K CB -0.118 32.381 32.500 -0.001 0.000 0.738 216 K HN 0.200 nan 8.250 nan 0.000 0.443 217 R N -0.973 119.500 120.500 -0.045 0.000 2.096 217 R HA -0.126 4.214 4.340 0.000 0.000 0.235 217 R C 0.835 176.854 176.300 -0.468 0.000 1.127 217 R CA 1.901 57.860 56.100 -0.235 0.000 0.968 217 R CB -0.001 30.192 30.300 -0.179 0.000 0.861 217 R HN 0.337 nan 8.270 nan 0.000 0.440 218 W N -1.674 119.636 121.300 0.016 0.000 2.725 218 W HA 0.367 5.027 4.660 0.000 0.000 0.336 218 W C 0.686 177.210 176.519 0.008 0.000 1.012 218 W CA 0.230 57.582 57.345 0.012 0.000 1.566 218 W CB 0.926 30.396 29.460 0.016 0.000 1.068 218 W HN 0.239 nan 8.180 nan 0.000 0.546 219 G N 1.838 110.738 108.800 0.166 0.000 2.182 219 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 219 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 219 G C 0.028 174.997 174.900 0.115 0.000 1.042 219 G CA 0.058 45.223 45.100 0.109 0.000 0.775 219 G HN 0.444 nan 8.290 nan 0.000 0.501 220 V N -2.820 117.174 119.914 0.133 0.000 3.083 220 V HA 0.697 4.817 4.120 0.000 0.000 0.306 220 V C 0.752 176.888 176.094 0.070 0.000 1.077 220 V CA -0.733 61.624 62.300 0.095 0.000 1.073 220 V CB 1.207 33.084 31.823 0.090 0.000 1.081 220 V HN 0.445 nan 8.190 nan 0.000 0.474 221 Q N 1.328 121.160 119.800 0.053 0.000 2.443 221 Q HA 0.319 4.659 4.340 0.000 0.000 0.232 221 Q C -0.276 175.756 176.000 0.053 0.000 1.026 221 Q CA -0.249 55.582 55.803 0.047 0.000 0.924 221 Q CB 0.784 29.544 28.738 0.037 0.000 1.256 221 Q HN 0.704 nan 8.270 nan 0.000 0.519 222 K N 1.172 121.604 120.400 0.054 0.000 2.090 222 K HA 0.314 4.634 4.320 0.000 0.000 0.249 222 K C -0.211 176.431 176.600 0.071 0.000 0.995 222 K CA -0.782 55.543 56.287 0.064 0.000 0.914 222 K CB 0.735 33.270 32.500 0.059 0.000 1.057 222 K HN 0.347 nan 8.250 nan 0.000 0.462 223 R N 1.983 122.539 120.500 0.092 0.000 2.442 223 R HA 0.093 4.433 4.340 0.000 0.000 0.291 223 R C -0.002 176.372 176.300 0.124 0.000 1.069 223 R CA -0.018 56.151 56.100 0.115 0.000 1.022 223 R CB 0.333 30.730 30.300 0.163 0.000 0.976 223 R HN 0.300 nan 8.270 nan 0.000 0.443 224 K N 1.320 121.807 120.400 0.144 0.000 2.110 224 K HA 0.343 4.663 4.320 0.000 0.000 0.263 224 K C 1.017 177.689 176.600 0.120 0.000 0.975 224 K CA 0.058 56.419 56.287 0.123 0.000 0.895 224 K CB 1.535 34.097 32.500 0.104 0.000 1.060 224 K HN 0.769 nan 8.250 nan 0.000 0.448 225 G N 2.540 111.369 108.800 0.048 0.000 2.629 225 G HA2 -0.437 3.523 3.960 0.000 0.000 0.313 225 G HA3 -0.437 3.523 3.960 0.000 0.000 0.313 225 G C 1.073 175.935 174.900 -0.063 0.000 1.217 225 G CA 0.932 46.023 45.100 -0.015 0.000 0.994 225 G HN 0.651 nan 8.290 nan 0.000 0.549 226 K N -0.107 120.175 120.400 -0.197 0.000 2.148 226 K HA -0.090 4.230 4.320 0.000 0.000 0.204 226 K C 2.327 178.825 176.600 -0.169 0.000 1.050 226 K CA 1.604 57.763 56.287 -0.214 0.000 0.942 226 K CB -0.253 32.071 32.500 -0.293 0.000 0.724 226 K HN 0.662 nan 8.250 nan 0.000 0.446 227 H N -0.472 118.623 119.070 0.042 0.000 2.456 227 H HA -0.060 4.496 4.556 0.000 0.000 0.296 227 H C 1.744 177.134 175.328 0.103 0.000 1.079 227 H CA 1.244 57.327 56.048 0.058 0.000 1.322 227 H CB -0.081 29.695 29.762 0.025 0.000 1.388 227 H HN 0.306 nan 8.280 nan 0.000 0.538 228 A N 0.881 123.796 122.820 0.158 0.000 2.167 228 A HA -0.031 4.289 4.320 0.000 0.000 0.214 228 A C 2.246 179.893 177.584 0.105 0.000 1.151 228 A CA 0.487 52.602 52.037 0.130 0.000 0.735 228 A CB -0.086 18.967 19.000 0.088 0.000 0.802 228 A HN 0.248 nan 8.150 nan 0.000 0.467 229 R N -0.992 119.564 120.500 0.092 0.000 2.365 229 R HA 0.082 4.422 4.340 0.000 0.000 0.223 229 R C 1.033 177.391 176.300 0.096 0.000 0.899 229 R CA 0.037 56.178 56.100 0.069 0.000 1.059 229 R CB 0.225 30.547 30.300 0.036 0.000 1.086 229 R HN 0.385 nan 8.270 nan 0.000 0.522 230 Q N -0.508 119.399 119.800 0.179 0.000 2.432 230 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 230 Q C 1.143 177.300 176.000 0.261 0.000 0.945 230 Q CA 1.099 57.062 55.803 0.266 0.000 0.924 230 Q CB 0.938 29.897 28.738 0.369 0.000 1.016 230 Q HN 0.513 nan 8.270 nan 0.000 0.503 231 G N -1.406 107.462 108.800 0.114 0.000 2.318 231 G HA2 -0.119 3.841 3.960 0.000 0.000 0.172 231 G HA3 -0.119 3.841 3.960 0.000 0.000 0.172 231 G C -0.623 174.011 174.900 -0.442 0.000 1.002 231 G CA -0.684 44.245 45.100 -0.285 0.000 0.697 231 G HN 0.134 nan 8.290 nan 0.000 0.483 232 W N 0.777 122.092 121.300 0.026 0.000 2.475 232 W HA 0.637 5.297 4.660 0.000 0.000 0.320 232 W C 0.554 177.092 176.519 0.032 0.000 1.022 232 W CA -0.722 56.638 57.345 0.025 0.000 1.240 232 W CB 1.130 30.604 29.460 0.024 0.000 1.328 232 W HN 0.060 nan 8.180 nan 0.000 0.439 233 R N 0.939 121.542 120.500 0.172 0.000 2.197 233 R HA 0.158 4.498 4.340 0.000 0.000 0.188 233 R C 1.089 177.456 176.300 0.112 0.000 1.015 233 R CA 0.304 56.477 56.100 0.123 0.000 1.132 233 R CB 0.532 30.872 30.300 0.066 0.000 1.134 233 R HN 0.225 nan 8.270 nan 0.000 0.560 234 R N 1.192 121.751 120.500 0.098 0.000 2.767 234 R HA 0.316 4.656 4.340 0.000 0.000 0.377 234 R C -0.420 175.940 176.300 0.101 0.000 1.151 234 R CA -0.136 56.016 56.100 0.087 0.000 1.046 234 R CB 0.885 31.223 30.300 0.063 0.000 1.404 234 R HN -0.106 nan 8.270 nan 0.000 0.580 235 R N 1.316 121.899 120.500 0.138 0.000 2.637 235 R HA 0.415 4.755 4.340 0.000 0.000 0.291 235 R C 0.352 176.716 176.300 0.106 0.000 0.963 235 R CA -0.826 55.361 56.100 0.145 0.000 0.901 235 R CB 1.909 32.356 30.300 0.245 0.000 1.160 235 R HN 0.134 nan 8.270 nan 0.000 0.457 236 I N -0.888 119.721 120.570 0.064 0.000 2.882 236 I HA 0.215 4.385 4.170 0.000 0.000 0.286 236 I C 1.342 177.447 176.117 -0.020 0.000 1.139 236 I CA -0.070 61.240 61.300 0.017 0.000 1.379 236 I CB 0.715 38.713 38.000 -0.004 0.000 1.410 236 I HN 0.692 nan 8.210 nan 0.000 0.594 237 G N 3.893 112.658 108.800 -0.058 0.000 2.514 237 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 237 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 237 G C 0.487 175.322 174.900 -0.108 0.000 1.198 237 G CA 1.100 46.134 45.100 -0.109 0.000 0.780 237 G HN 0.987 nan 8.290 nan 0.000 0.565 238 N N -1.405 117.247 118.700 -0.079 0.000 2.494 238 N HA 0.246 4.986 4.740 0.000 0.000 0.270 238 N C 0.042 175.518 175.510 -0.057 0.000 1.285 238 N CA -0.734 52.273 53.050 -0.072 0.000 0.812 238 N CB 1.314 39.755 38.487 -0.077 0.000 1.557 238 N HN 0.011 nan 8.380 nan 0.000 0.487 239 L N -0.028 121.164 121.223 -0.052 0.000 2.599 239 L HA 0.317 4.657 4.340 0.000 0.000 0.230 239 L C 1.045 177.886 176.870 -0.048 0.000 1.141 239 L CA 0.547 55.358 54.840 -0.049 0.000 0.877 239 L CB -0.707 41.328 42.059 -0.040 0.000 1.009 239 L HN 0.946 nan 8.230 nan 0.000 0.447 240 G N -0.506 108.268 108.800 -0.043 0.000 2.359 240 G HA2 0.063 4.023 3.960 0.000 0.000 0.314 240 G HA3 0.063 4.023 3.960 0.000 0.000 0.314 240 G C -2.994 171.900 174.900 -0.009 0.000 1.364 240 G CA -0.975 44.108 45.100 -0.028 0.000 0.978 240 G HN -0.187 nan 8.290 nan 0.000 0.615 241 P HA 0.137 nan 4.420 nan 0.000 0.277 241 P C 0.431 177.806 177.300 0.126 0.000 1.276 241 P CA -0.416 62.725 63.100 0.067 0.000 0.788 241 P CB 0.835 32.575 31.700 0.065 0.000 1.114 242 W N 0.595 121.879 121.300 -0.026 0.000 2.379 242 W HA -0.018 4.642 4.660 0.000 0.000 0.307 242 W C -0.046 176.462 176.519 -0.019 0.000 1.200 242 W CA 1.258 58.590 57.345 -0.022 0.000 1.297 242 W CB -0.551 28.898 29.460 -0.020 0.000 1.140 242 W HN 0.266 nan 8.180 nan 0.000 0.507 243 N N 1.166 120.030 118.700 0.274 0.000 2.354 243 N HA 0.202 4.942 4.740 0.000 0.000 0.287 243 N C -2.507 173.047 175.510 0.072 0.000 1.016 243 N CA -1.120 52.011 53.050 0.135 0.000 0.871 243 N CB 1.779 40.293 38.487 0.045 0.000 1.299 243 N HN -0.145 nan 8.380 nan 0.000 0.482 244 P HA 0.101 nan 4.420 nan 0.000 0.268 244 P C -0.181 177.162 177.300 0.071 0.000 1.204 244 P CA -0.130 63.002 63.100 0.053 0.000 0.768 244 P CB 0.652 32.369 31.700 0.027 0.000 0.842 245 S N 3.218 118.970 115.700 0.087 0.000 3.305 245 S HA 0.056 4.526 4.470 0.000 0.000 0.248 245 S C 0.742 175.366 174.600 0.039 0.000 1.288 245 S CA -0.277 57.975 58.200 0.086 0.000 1.249 245 S CB -0.936 62.331 63.200 0.113 0.000 1.116 245 S HN 0.515 nan 8.310 nan 0.000 0.465 246 R N -1.897 118.618 120.500 0.024 0.000 2.716 246 R HA 0.577 4.917 4.340 0.000 0.000 0.271 246 R C -1.830 174.468 176.300 -0.003 0.000 1.028 246 R CA -1.028 55.076 56.100 0.008 0.000 0.883 246 R CB 0.758 31.063 30.300 0.009 0.000 1.250 246 R HN -0.036 nan 8.270 nan 0.000 0.465 247 V N 2.027 121.934 119.914 -0.012 0.000 2.383 247 V HA 0.353 4.473 4.120 0.000 0.000 0.275 247 V C 0.523 176.602 176.094 -0.026 0.000 1.036 247 V CA -0.581 61.705 62.300 -0.023 0.000 0.889 247 V CB 1.091 32.898 31.823 -0.026 0.000 0.985 247 V HN 0.545 nan 8.190 nan 0.000 0.459 248 R N 2.565 123.044 120.500 -0.035 0.000 2.490 248 R HA 0.131 4.471 4.340 0.000 0.000 0.280 248 R C 1.524 177.788 176.300 -0.060 0.000 1.077 248 R CA 0.377 56.452 56.100 -0.041 0.000 1.065 248 R CB 0.927 31.201 30.300 -0.043 0.000 1.003 248 R HN 0.920 nan 8.270 nan 0.000 0.470 249 S N 0.296 115.965 115.700 -0.050 0.000 2.537 249 S HA -0.129 4.341 4.470 0.000 0.000 0.240 249 S C 1.552 176.084 174.600 -0.113 0.000 0.981 249 S CA 1.387 59.552 58.200 -0.059 0.000 0.948 249 S CB -0.245 62.940 63.200 -0.025 0.000 0.759 249 S HN 0.811 nan 8.310 nan 0.000 0.531 250 T N 0.037 114.517 114.554 -0.125 0.000 3.088 250 T HA 0.191 4.541 4.350 0.000 0.000 0.259 250 T C 0.726 175.259 174.700 -0.278 0.000 1.122 250 T CA 0.235 62.227 62.100 -0.179 0.000 1.095 250 T CB -0.843 67.958 68.868 -0.112 0.000 0.930 250 T HN 0.558 nan 8.240 nan 0.000 0.508 251 V N 1.201 120.969 119.914 -0.242 0.000 2.555 251 V HA 0.452 4.572 4.120 0.000 0.000 0.286 251 V C -2.523 173.316 176.094 -0.426 0.000 1.044 251 V CA -2.482 59.660 62.300 -0.263 0.000 1.026 251 V CB 0.511 32.243 31.823 -0.153 0.000 0.981 251 V HN 0.100 nan 8.190 nan 0.000 0.480 252 P HA 0.212 nan 4.420 nan 0.000 0.264 252 P C -0.648 176.468 177.300 -0.307 0.000 1.236 252 P CA 0.357 63.015 63.100 -0.737 0.000 0.811 252 P CB 0.394 31.838 31.700 -0.426 0.000 0.840 253 Q N 0.890 120.566 119.800 -0.207 0.000 2.445 253 Q HA 0.273 4.613 4.340 0.000 0.000 0.281 253 Q C 0.114 176.255 176.000 0.235 0.000 1.101 253 Q CA -0.991 54.838 55.803 0.042 0.000 0.833 253 Q CB 1.814 30.562 28.738 0.018 0.000 1.416 253 Q HN 0.455 nan 8.270 nan 0.000 0.451 254 Q N 0.124 120.026 119.800 0.169 0.000 2.535 254 Q HA 0.407 4.747 4.340 0.000 0.000 0.228 254 Q C -0.303 175.796 176.000 0.164 0.000 1.062 254 Q CA 0.897 56.798 55.803 0.163 0.000 0.967 254 Q CB 0.607 29.406 28.738 0.101 0.000 1.273 254 Q HN 0.811 nan 8.270 nan 0.000 0.554 255 G N 1.189 110.067 108.800 0.130 0.000 2.339 255 G HA2 -0.078 3.882 3.960 0.000 0.000 0.275 255 G HA3 -0.078 3.882 3.960 0.000 0.000 0.275 255 G C -1.506 173.451 174.900 0.093 0.000 1.323 255 G CA -0.817 44.352 45.100 0.114 0.000 0.927 255 G HN 0.534 nan 8.290 nan 0.000 0.486 256 Q N 0.841 120.703 119.800 0.102 0.000 2.271 256 Q HA 0.451 4.791 4.340 0.000 0.000 0.273 256 Q C 0.076 176.155 176.000 0.133 0.000 1.051 256 Q CA 0.792 56.654 55.803 0.099 0.000 0.901 256 Q CB 0.891 29.706 28.738 0.128 0.000 1.174 256 Q HN 0.881 nan 8.270 nan 0.000 0.385 257 T N 0.532 115.105 114.554 0.032 0.000 2.879 257 T HA 0.690 5.040 4.350 0.000 0.000 0.290 257 T C -0.090 174.496 174.700 -0.190 0.000 0.993 257 T CA 0.367 62.462 62.100 -0.009 0.000 0.975 257 T CB 1.278 70.118 68.868 -0.045 0.000 0.981 257 T HN 0.843 nan 8.240 nan 0.000 0.439 258 G N 2.759 111.273 108.800 -0.476 0.000 2.712 258 G HA2 0.160 4.120 3.960 0.000 0.000 0.683 258 G HA3 0.160 4.120 3.960 0.000 0.000 0.683 258 G C -0.343 174.165 174.900 -0.654 0.000 1.320 258 G CA 0.025 44.843 45.100 -0.470 0.000 0.847 258 G HN 2.044 nan 8.290 nan 0.000 0.553 259 Y N -0.133 119.892 120.300 -0.459 0.000 3.389 259 Y HA -0.225 4.325 4.550 0.000 0.000 0.213 259 Y C 0.588 176.343 175.900 -0.241 0.000 1.272 259 Y CA 1.848 59.777 58.100 -0.285 0.000 1.444 259 Y CB -1.762 36.587 38.460 -0.184 0.000 1.445 259 Y HN 0.895 nan 8.280 nan 0.000 0.583 260 H N -0.512 118.488 119.070 -0.117 0.000 2.621 260 H HA 0.441 4.997 4.556 0.000 0.000 0.360 260 H C -0.181 175.046 175.328 -0.168 0.000 1.163 260 H CA -0.903 55.073 56.048 -0.120 0.000 1.194 260 H CB 1.227 30.948 29.762 -0.068 0.000 1.649 260 H HN 0.326 nan 8.280 nan 0.000 0.532 261 Q N 2.518 122.310 119.800 -0.015 0.000 2.286 261 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 261 Q C -0.725 175.256 176.000 -0.031 0.000 0.941 261 Q CA -0.620 55.129 55.803 -0.090 0.000 0.912 261 Q CB 0.510 29.174 28.738 -0.122 0.000 1.192 261 Q HN 0.471 nan 8.270 nan 0.000 0.410 262 R N 2.417 122.878 120.500 -0.066 0.000 2.686 262 R HA 0.427 4.767 4.340 0.000 0.000 0.283 262 R C -1.213 175.053 176.300 -0.057 0.000 0.978 262 R CA -0.635 55.457 56.100 -0.014 0.000 0.897 262 R CB 2.284 32.565 30.300 -0.032 0.000 1.192 262 R HN 0.576 nan 8.270 nan 0.000 0.457 263 T N 1.848 116.402 114.554 0.000 0.000 2.963 263 T HA 0.233 4.583 4.350 0.000 0.000 0.343 263 T C -0.212 174.514 174.700 0.044 0.000 1.146 263 T CA -0.468 61.635 62.100 0.004 0.000 1.016 263 T CB 0.776 69.664 68.868 0.034 0.000 1.046 263 T HN 0.309 nan 8.240 nan 0.000 0.496 264 E N 3.168 123.380 120.200 0.019 0.000 2.105 264 E HA 0.261 4.611 4.350 0.000 0.000 0.285 264 E C -0.344 176.282 176.600 0.044 0.000 1.055 264 E CA -0.709 55.706 56.400 0.025 0.000 0.843 264 E CB 0.443 30.140 29.700 -0.005 0.000 1.067 264 E HN 0.281 nan 8.360 nan 0.000 0.398 265 L N 3.663 124.913 121.223 0.046 0.000 2.464 265 L HA 0.065 4.405 4.340 0.000 0.000 0.264 265 L C 0.424 177.316 176.870 0.038 0.000 1.199 265 L CA 0.042 54.908 54.840 0.043 0.000 0.818 265 L CB 0.094 42.166 42.059 0.023 0.000 1.102 265 L HN 0.570 nan 8.230 nan 0.000 0.473 266 N N 0.799 119.525 118.700 0.042 0.000 2.686 266 N HA -0.206 4.534 4.740 0.000 0.000 0.261 266 N C -0.722 174.882 175.510 0.157 0.000 1.001 266 N CA 0.715 53.786 53.050 0.035 0.000 0.764 266 N CB -0.925 37.458 38.487 -0.173 0.000 0.898 266 N HN 0.442 nan 8.380 nan 0.000 0.544 267 K N 1.096 121.622 120.400 0.210 0.000 2.234 267 K HA 0.223 4.543 4.320 0.000 0.000 0.277 267 K C 0.748 177.500 176.600 0.253 0.000 1.038 267 K CA -0.469 55.937 56.287 0.197 0.000 0.888 267 K CB 1.852 34.426 32.500 0.122 0.000 1.091 267 K HN 0.246 nan 8.250 nan 0.000 0.467 268 R N 3.296 123.936 120.500 0.234 0.000 2.438 268 R HA 0.191 4.531 4.340 0.000 0.000 0.287 268 R C -0.320 175.970 176.300 -0.016 0.000 1.077 268 R CA -0.341 55.774 56.100 0.026 0.000 1.034 268 R CB 0.436 30.726 30.300 -0.016 0.000 0.993 268 R HN 0.481 nan 8.270 nan 0.000 0.459 269 L N 6.724 127.892 121.223 -0.092 0.000 2.268 269 L HA 0.148 4.488 4.340 0.000 0.000 0.289 269 L C 1.200 178.021 176.870 -0.082 0.000 1.064 269 L CA -0.603 54.185 54.840 -0.087 0.000 0.824 269 L CB 1.044 43.014 42.059 -0.147 0.000 1.202 269 L HN 0.707 nan 8.230 nan 0.000 0.433 270 I N 0.988 121.536 120.570 -0.038 0.000 2.286 270 I HA -0.036 4.134 4.170 0.000 0.000 0.245 270 I C 0.679 176.783 176.117 -0.022 0.000 1.104 270 I CA 1.375 62.663 61.300 -0.021 0.000 1.397 270 I CB -0.513 37.495 38.000 0.014 0.000 1.072 270 I HN 0.654 nan 8.210 nan 0.000 0.417 271 D N -0.940 119.449 120.400 -0.018 0.000 2.717 271 D HA 0.456 5.096 4.640 0.000 0.000 0.223 271 D C -1.198 175.039 176.300 -0.105 0.000 1.240 271 D CA -0.374 53.606 54.000 -0.033 0.000 0.801 271 D CB 1.890 42.717 40.800 0.045 0.000 1.556 271 D HN -0.077 nan 8.370 nan 0.000 0.462 272 I N 2.416 122.866 120.570 -0.201 0.000 2.439 272 I HA 0.732 4.902 4.170 0.000 0.000 0.285 272 I C 0.622 176.472 176.117 -0.445 0.000 1.021 272 I CA -0.448 60.650 61.300 -0.336 0.000 1.091 272 I CB 1.774 39.618 38.000 -0.261 0.000 1.242 272 I HN 0.423 nan 8.210 nan 0.000 0.439 273 G N 4.463 112.743 108.800 -0.866 0.000 3.021 273 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 273 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 273 G C -1.793 172.686 174.900 -0.700 0.000 1.291 273 G CA -0.313 44.343 45.100 -0.740 0.000 0.834 273 G HN 0.512 nan 8.290 nan 0.000 0.564 274 E N -1.644 118.400 120.200 -0.260 0.000 2.352 274 E HA 0.529 4.879 4.350 0.000 0.000 0.280 274 E C -0.025 176.704 176.600 0.214 0.000 0.930 274 E CA 0.185 56.597 56.400 0.021 0.000 0.765 274 E CB 1.899 31.591 29.700 -0.013 0.000 1.219 274 E HN 1.733 nan 8.360 nan 0.000 0.434 275 G N 2.866 111.819 108.800 0.254 0.000 2.341 275 G HA2 -0.128 3.832 3.960 0.000 0.000 0.196 275 G HA3 -0.128 3.832 3.960 0.000 0.000 0.196 275 G C -0.634 174.358 174.900 0.154 0.000 1.231 275 G CA 0.082 45.292 45.100 0.183 0.000 1.155 275 G HN 0.675 nan 8.290 nan 0.000 0.529 276 D N -0.287 120.159 120.400 0.078 0.000 2.535 276 D HA 0.250 4.890 4.640 0.000 0.000 0.229 276 D C 1.151 177.415 176.300 -0.060 0.000 1.238 276 D CA 0.442 54.446 54.000 0.007 0.000 0.824 276 D CB 0.527 41.337 40.800 0.017 0.000 1.045 276 D HN 0.437 nan 8.370 nan 0.000 0.500 277 E N 1.320 121.480 120.200 -0.066 0.000 2.118 277 E HA -0.086 4.264 4.350 0.000 0.000 0.195 277 E C -0.772 175.701 176.600 -0.211 0.000 0.992 277 E CA 1.457 57.796 56.400 -0.102 0.000 0.804 277 E CB -0.666 29.031 29.700 -0.004 0.000 0.741 277 E HN 0.406 nan 8.360 nan 0.000 0.458 278 P HA 0.072 nan 4.420 nan 0.000 0.261 278 P C -0.604 176.628 177.300 -0.113 0.000 1.268 278 P CA 0.337 63.270 63.100 -0.278 0.000 0.833 278 P CB 0.397 31.828 31.700 -0.447 0.000 1.231 279 T N 0.947 115.433 114.554 -0.113 0.000 2.916 279 T HA 0.154 4.504 4.350 0.000 0.000 0.303 279 T C 0.576 175.069 174.700 -0.345 0.000 1.025 279 T CA 0.047 62.064 62.100 -0.138 0.000 1.142 279 T CB 1.050 69.888 68.868 -0.051 0.000 0.947 279 T HN -0.205 nan 8.240 nan 0.000 0.544 280 V N 3.276 122.763 119.914 -0.712 0.000 2.732 280 V HA 0.114 4.234 4.120 0.000 0.000 0.297 280 V C 0.496 176.381 176.094 -0.347 0.000 1.060 280 V CA -0.695 61.248 62.300 -0.595 0.000 1.038 280 V CB 1.214 32.476 31.823 -0.934 0.000 1.003 280 V HN 0.826 nan 8.190 nan 0.000 0.481 281 D N 3.082 123.351 120.400 -0.219 0.000 2.417 281 D HA 0.367 5.007 4.640 0.000 0.000 0.250 281 D C 1.075 177.306 176.300 -0.116 0.000 1.166 281 D CA 1.519 55.440 54.000 -0.131 0.000 0.881 281 D CB 1.072 41.821 40.800 -0.086 0.000 1.164 281 D HN 0.942 nan 8.370 nan 0.000 0.467 282 G N 1.662 110.412 108.800 -0.083 0.000 2.176 282 G HA2 -0.017 3.943 3.960 0.000 0.000 0.253 282 G HA3 -0.017 3.943 3.960 0.000 0.000 0.253 282 G C 0.677 175.547 174.900 -0.050 0.000 0.979 282 G CA 0.223 45.290 45.100 -0.055 0.000 0.641 282 G HN 1.310 nan 8.290 nan 0.000 0.530 283 G N -1.539 107.205 108.800 -0.092 0.000 2.712 283 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 283 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 283 G C -0.224 174.641 174.900 -0.059 0.000 1.321 283 G CA -0.206 44.864 45.100 -0.051 0.000 0.813 283 G HN 1.206 nan 8.290 nan 0.000 0.599 284 F N -0.023 119.980 119.950 0.089 0.000 2.495 284 F HA 0.360 4.887 4.527 0.000 0.000 0.365 284 F C 1.561 177.425 175.800 0.106 0.000 1.090 284 F CA -0.141 57.917 58.000 0.097 0.000 1.235 284 F CB 1.108 40.194 39.000 0.143 0.000 1.119 284 F HN 0.366 nan 8.300 nan 0.000 0.562 285 V N 5.348 125.411 119.914 0.249 0.000 2.540 285 V HA -0.068 4.052 4.120 0.000 0.000 0.297 285 V C 0.675 176.878 176.094 0.181 0.000 1.024 285 V CA -0.185 62.212 62.300 0.162 0.000 1.105 285 V CB -0.099 31.788 31.823 0.107 0.000 0.938 285 V HN 0.969 nan 8.190 nan 0.000 0.482 286 N N 2.216 121.002 118.700 0.143 0.000 2.828 286 N HA -0.254 4.486 4.740 0.000 0.000 0.248 286 N C 0.023 175.647 175.510 0.190 0.000 1.044 286 N CA 1.854 54.980 53.050 0.127 0.000 0.851 286 N CB -0.931 37.615 38.487 0.099 0.000 1.136 286 N HN 0.900 nan 8.380 nan 0.000 0.572 287 Y N -0.600 119.747 120.300 0.079 0.000 3.154 287 Y HA 0.538 5.088 4.550 0.000 0.000 0.179 287 Y C 1.437 177.385 175.900 0.080 0.000 0.900 287 Y CA 1.732 59.874 58.100 0.069 0.000 1.743 287 Y CB 0.341 38.839 38.460 0.063 0.000 1.362 287 Y HN 0.125 nan 8.280 nan 0.000 0.414 288 G N 0.281 109.190 108.800 0.181 0.000 2.373 288 G HA2 0.141 4.101 3.960 0.000 0.000 0.250 288 G HA3 0.141 4.101 3.960 0.000 0.000 0.250 288 G C -1.667 173.388 174.900 0.258 0.000 1.304 288 G CA -0.835 44.300 45.100 0.057 0.000 0.948 288 G HN 0.171 nan 8.290 nan 0.000 0.474 289 E N -0.658 119.624 120.200 0.138 0.000 2.191 289 E HA 0.555 4.905 4.350 0.000 0.000 0.278 289 E C -0.728 176.002 176.600 0.216 0.000 0.972 289 E CA -0.732 55.776 56.400 0.179 0.000 0.804 289 E CB 2.739 32.483 29.700 0.073 0.000 1.110 289 E HN 0.306 nan 8.360 nan 0.000 0.394 290 V N 2.605 122.680 119.914 0.269 0.000 2.394 290 V HA 0.229 4.349 4.120 0.000 0.000 0.282 290 V C -0.526 175.647 176.094 0.132 0.000 1.031 290 V CA -0.292 62.145 62.300 0.228 0.000 0.881 290 V CB 1.350 33.321 31.823 0.247 0.000 0.982 290 V HN 0.681 nan 8.190 nan 0.000 0.451 291 D N 3.227 123.702 120.400 0.126 0.000 2.668 291 D HA 0.570 5.210 4.640 0.000 0.000 0.247 291 D C -0.058 176.314 176.300 0.120 0.000 1.268 291 D CA 0.627 54.690 54.000 0.104 0.000 0.842 291 D CB 0.766 41.610 40.800 0.072 0.000 1.399 291 D HN 0.833 nan 8.370 nan 0.000 0.530 292 G N 1.350 110.250 108.800 0.165 0.000 2.335 292 G HA2 0.315 4.275 3.960 0.000 0.000 0.291 292 G HA3 0.315 4.275 3.960 0.000 0.000 0.291 292 G C -3.012 172.013 174.900 0.208 0.000 1.261 292 G CA -0.798 44.396 45.100 0.156 0.000 0.871 292 G HN 0.052 nan 8.290 nan 0.000 0.491 293 P HA 0.390 nan 4.420 nan 0.000 0.266 293 P C -1.084 176.303 177.300 0.146 0.000 1.215 293 P CA 0.327 63.472 63.100 0.075 0.000 0.763 293 P CB -0.045 31.678 31.700 0.039 0.000 0.806 294 Y N 0.412 120.723 120.300 0.018 0.000 2.665 294 Y HA 0.892 5.442 4.550 0.000 0.000 0.336 294 Y C -0.692 175.183 175.900 -0.041 0.000 1.085 294 Y CA -1.131 56.976 58.100 0.011 0.000 1.096 294 Y CB 0.926 39.399 38.460 0.022 0.000 1.301 294 Y HN 0.126 nan 8.280 nan 0.000 0.493 295 T N 2.360 117.003 114.554 0.149 0.000 2.933 295 T HA 0.519 4.869 4.350 0.000 0.000 0.305 295 T C -1.296 173.503 174.700 0.164 0.000 1.092 295 T CA -0.692 61.410 62.100 0.002 0.000 1.008 295 T CB 1.406 70.165 68.868 -0.182 0.000 1.102 295 T HN 0.640 nan 8.240 nan 0.000 0.469 296 L N 2.654 123.946 121.223 0.115 0.000 2.294 296 L HA 0.593 4.933 4.340 0.000 0.000 0.283 296 L C -0.606 176.300 176.870 0.060 0.000 1.015 296 L CA -1.011 53.895 54.840 0.110 0.000 0.831 296 L CB 1.479 43.612 42.059 0.123 0.000 1.217 296 L HN 0.343 nan 8.230 nan 0.000 0.420 297 V N 3.588 123.546 119.914 0.073 0.000 2.439 297 V HA 0.195 4.315 4.120 0.000 0.000 0.282 297 V C 0.480 176.609 176.094 0.058 0.000 1.039 297 V CA -0.783 61.564 62.300 0.077 0.000 0.913 297 V CB 1.791 33.685 31.823 0.119 0.000 0.983 297 V HN 0.625 nan 8.190 nan 0.000 0.460 298 K N 3.871 124.306 120.400 0.058 0.000 2.436 298 K HA 0.402 4.722 4.320 0.000 0.000 0.282 298 K C 0.841 177.474 176.600 0.055 0.000 1.044 298 K CA 1.125 57.448 56.287 0.059 0.000 1.028 298 K CB -0.149 32.394 32.500 0.073 0.000 0.919 298 K HN 1.093 nan 8.250 nan 0.000 0.474 299 G N 2.739 111.566 108.800 0.046 0.000 2.562 299 G HA2 -0.291 3.669 3.960 0.000 0.000 0.250 299 G HA3 -0.291 3.669 3.960 0.000 0.000 0.250 299 G C -0.500 174.411 174.900 0.018 0.000 1.269 299 G CA -0.125 44.995 45.100 0.034 0.000 0.919 299 G HN 0.860 nan 8.290 nan 0.000 0.574 300 S N -1.330 114.373 115.700 0.006 0.000 2.601 300 S HA 0.694 5.164 4.470 0.000 0.000 0.271 300 S C -0.210 174.374 174.600 -0.027 0.000 1.305 300 S CA -0.053 58.139 58.200 -0.013 0.000 1.022 300 S CB 2.130 65.319 63.200 -0.019 0.000 0.940 300 S HN 1.670 nan 8.310 nan 0.000 0.525 301 V N 3.090 122.975 119.914 -0.050 0.000 2.686 301 V HA 0.489 4.609 4.120 0.000 0.000 0.306 301 V C -2.258 173.781 176.094 -0.091 0.000 1.065 301 V CA -1.926 60.327 62.300 -0.079 0.000 0.894 301 V CB 2.161 33.926 31.823 -0.098 0.000 1.004 301 V HN 0.922 nan 8.190 nan 0.000 0.424 302 P HA 0.352 nan 4.420 nan 0.000 0.268 302 P C 0.155 177.389 177.300 -0.109 0.000 1.208 302 P CA 0.942 63.979 63.100 -0.105 0.000 0.777 302 P CB 0.684 32.315 31.700 -0.115 0.000 0.875 303 G N 2.066 110.811 108.800 -0.091 0.000 2.699 303 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 303 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 303 G C -3.156 171.716 174.900 -0.048 0.000 1.301 303 G CA -0.703 44.355 45.100 -0.071 0.000 0.816 303 G HN 0.592 nan 8.290 nan 0.000 0.595 304 P HA 0.399 nan 4.420 nan 0.000 0.284 304 P C -0.728 176.571 177.300 -0.002 0.000 1.292 304 P CA -0.586 62.512 63.100 -0.003 0.000 0.800 304 P CB 0.838 32.553 31.700 0.025 0.000 1.188 305 D N 0.445 120.848 120.400 0.005 0.000 2.424 305 D HA 0.055 4.695 4.640 0.000 0.000 0.244 305 D C 0.761 177.144 176.300 0.139 0.000 1.134 305 D CA 0.534 54.537 54.000 0.005 0.000 0.881 305 D CB 0.231 41.054 40.800 0.039 0.000 1.191 305 D HN 0.424 nan 8.370 nan 0.000 0.445 306 K N -0.480 120.050 120.400 0.217 0.000 3.595 306 K HA -0.174 4.146 4.320 0.000 0.000 0.264 306 K C 0.590 177.365 176.600 0.291 0.000 1.163 306 K CA 0.581 57.057 56.287 0.316 0.000 1.011 306 K CB -0.623 32.004 32.500 0.211 0.000 1.297 306 K HN 0.348 nan 8.250 nan 0.000 0.520 307 R N 1.571 122.182 120.500 0.185 0.000 2.490 307 R HA 0.271 4.612 4.340 0.000 0.000 0.278 307 R C -0.397 175.966 176.300 0.105 0.000 1.069 307 R CA -0.426 55.763 56.100 0.150 0.000 1.080 307 R CB 0.513 30.840 30.300 0.046 0.000 1.030 307 R HN 0.103 nan 8.270 nan 0.000 0.491 308 L N 5.685 126.922 121.223 0.022 0.000 2.433 308 L HA 0.148 4.488 4.340 0.000 0.000 0.275 308 L C -0.611 176.106 176.870 -0.255 0.000 1.128 308 L CA -0.035 54.642 54.840 -0.271 0.000 0.875 308 L CB 0.838 42.745 42.059 -0.252 0.000 1.171 308 L HN 0.360 nan 8.230 nan 0.000 0.463 309 V N 3.423 123.154 119.914 -0.305 0.000 2.630 309 V HA 0.685 4.805 4.120 0.000 0.000 0.305 309 V C -0.018 175.851 176.094 -0.374 0.000 1.046 309 V CA -0.907 61.188 62.300 -0.342 0.000 0.934 309 V CB 1.621 33.214 31.823 -0.383 0.000 1.003 309 V HN 0.744 nan 8.190 nan 0.000 0.451 310 R N 2.584 122.866 120.500 -0.364 0.000 2.589 310 R HA 0.634 4.974 4.340 0.000 0.000 0.293 310 R C -1.567 174.690 176.300 -0.072 0.000 0.963 310 R CA -0.362 55.657 56.100 -0.134 0.000 0.905 310 R CB 2.072 32.303 30.300 -0.115 0.000 1.144 310 R HN 0.768 nan 8.270 nan 0.000 0.459 311 F N 1.497 121.652 119.950 0.342 0.000 2.492 311 F HA 0.557 5.084 4.527 0.000 0.000 0.327 311 F C 0.721 176.768 175.800 0.413 0.000 1.079 311 F CA -0.622 57.548 58.000 0.283 0.000 0.967 311 F CB 1.540 40.558 39.000 0.029 0.000 1.169 311 F HN 0.142 nan 8.300 nan 0.000 0.472 312 R N 2.708 123.502 120.500 0.490 0.000 2.594 312 R HA 0.405 4.745 4.340 0.000 0.000 0.265 312 R C -3.474 173.050 176.300 0.373 0.000 1.070 312 R CA -1.925 54.323 56.100 0.248 0.000 0.909 312 R CB 2.498 32.409 30.300 -0.648 0.000 1.243 312 R HN 0.253 nan 8.270 nan 0.000 0.455 313 P HA 0.073 nan 4.420 nan 0.000 0.268 313 P C -0.758 176.646 177.300 0.173 0.000 1.204 313 P CA 0.059 63.346 63.100 0.312 0.000 0.768 313 P CB 0.809 32.580 31.700 0.118 0.000 0.842 314 A N 3.582 126.517 122.820 0.191 0.000 2.563 314 A HA 0.022 4.342 4.320 0.000 0.000 0.256 314 A C 1.505 179.130 177.584 0.068 0.000 1.056 314 A CA 0.251 52.362 52.037 0.124 0.000 0.775 314 A CB -0.689 18.404 19.000 0.155 0.000 0.973 314 A HN 0.572 nan 8.150 nan 0.000 0.516 315 V N 1.446 121.377 119.914 0.028 0.000 2.871 315 V HA 0.038 4.158 4.120 0.000 0.000 0.256 315 V C 0.958 177.056 176.094 0.007 0.000 1.082 315 V CA 1.506 63.812 62.300 0.010 0.000 1.105 315 V CB -0.962 30.850 31.823 -0.017 0.000 0.713 315 V HN 0.913 nan 8.190 nan 0.000 0.473 316 R N 0.244 120.746 120.500 0.003 0.000 2.718 316 R HA 0.573 4.913 4.340 0.000 0.000 0.266 316 R C -3.290 172.991 176.300 -0.033 0.000 1.776 316 R CA -1.476 54.617 56.100 -0.012 0.000 1.567 316 R CB 0.377 30.667 30.300 -0.017 0.000 1.336 316 R HN 0.267 nan 8.270 nan 0.000 0.619 317 P HA 0.290 nan 4.420 nan 0.000 0.282 317 P C -0.341 176.893 177.300 -0.110 0.000 1.249 317 P CA -0.666 62.377 63.100 -0.094 0.000 0.806 317 P CB 1.009 32.708 31.700 -0.003 0.000 0.984 318 N N -0.024 118.560 118.700 -0.195 0.000 2.439 318 N HA 0.040 4.780 4.740 0.000 0.000 0.176 318 N C -0.086 175.365 175.510 -0.098 0.000 1.029 318 N CA 0.911 53.883 53.050 -0.130 0.000 0.886 318 N CB 0.101 38.505 38.487 -0.138 0.000 1.057 318 N HN 0.471 nan 8.380 nan 0.000 0.437 319 D N 0.747 121.057 120.400 -0.151 0.000 2.268 319 D HA 0.174 4.814 4.640 0.000 0.000 0.249 319 D C -0.003 176.375 176.300 0.132 0.000 1.008 319 D CA -0.316 53.687 54.000 0.004 0.000 0.939 319 D CB 1.401 42.241 40.800 0.067 0.000 1.170 319 D HN -0.136 nan 8.370 nan 0.000 0.468 320 Q N 0.670 120.554 119.800 0.141 0.000 2.299 320 Q HA 0.310 4.650 4.340 0.000 0.000 0.246 320 Q C -2.481 173.624 176.000 0.175 0.000 0.935 320 Q CA -1.322 54.560 55.803 0.131 0.000 0.887 320 Q CB 0.807 29.590 28.738 0.076 0.000 1.223 320 Q HN 0.007 nan 8.270 nan 0.000 0.439 321 P HA 0.152 nan 4.420 nan 0.000 0.271 321 P C -1.245 176.062 177.300 0.013 0.000 1.233 321 P CA 0.096 63.226 63.100 0.051 0.000 0.764 321 P CB 0.602 32.320 31.700 0.029 0.000 0.825 322 R N 3.259 123.744 120.500 -0.025 0.000 2.332 322 R HA 0.334 4.674 4.340 0.000 0.000 0.306 322 R C -0.126 176.142 176.300 -0.054 0.000 1.117 322 R CA -0.420 55.667 56.100 -0.021 0.000 1.108 322 R CB 0.162 30.461 30.300 -0.002 0.000 1.126 322 R HN 0.440 nan 8.270 nan 0.000 0.548 323 L N 2.023 123.221 121.223 -0.042 0.000 2.467 323 L HA 0.084 4.424 4.340 0.000 0.000 0.270 323 L C 0.101 176.947 176.870 -0.041 0.000 1.205 323 L CA -0.047 54.764 54.840 -0.048 0.000 0.828 323 L CB 0.263 42.301 42.059 -0.036 0.000 1.101 323 L HN 0.657 nan 8.230 nan 0.000 0.479 324 D N 0.634 121.007 120.400 -0.045 0.000 3.091 324 D HA -0.139 4.501 4.640 0.000 0.000 0.215 324 D C -2.368 173.916 176.300 -0.026 0.000 1.214 324 D CA 0.035 54.013 54.000 -0.037 0.000 0.870 324 D CB -0.928 39.854 40.800 -0.031 0.000 0.874 324 D HN 0.315 nan 8.370 nan 0.000 0.393 325 P HA 0.034 nan 4.420 nan 0.000 0.271 325 P C -0.168 177.132 177.300 -0.000 0.000 1.216 325 P CA -0.152 62.941 63.100 -0.012 0.000 0.776 325 P CB 0.664 32.355 31.700 -0.015 0.000 0.881 326 E N 2.293 122.499 120.200 0.009 0.000 2.104 326 E HA 0.130 4.480 4.350 0.000 0.000 0.278 326 E C -0.796 175.821 176.600 0.028 0.000 1.127 326 E CA -0.369 56.042 56.400 0.017 0.000 0.897 326 E CB 0.269 29.980 29.700 0.018 0.000 1.043 326 E HN 0.137 nan 8.360 nan 0.000 0.410 327 V N 7.339 127.271 119.914 0.030 0.000 2.356 327 V HA 0.113 4.233 4.120 0.000 0.000 0.258 327 V C 1.411 177.539 176.094 0.057 0.000 1.065 327 V CA -0.121 62.203 62.300 0.040 0.000 0.935 327 V CB 0.605 32.448 31.823 0.033 0.000 1.061 327 V HN 0.698 nan 8.190 nan 0.000 0.484 328 R N 2.864 123.411 120.500 0.079 0.000 2.093 328 R HA 0.067 4.407 4.340 0.000 0.000 0.224 328 R C -0.107 176.306 176.300 0.188 0.000 1.101 328 R CA 0.956 57.120 56.100 0.106 0.000 0.979 328 R CB 0.310 30.666 30.300 0.093 0.000 0.877 328 R HN 0.617 nan 8.270 nan 0.000 0.441 329 Y N -0.582 119.726 120.300 0.013 0.000 2.482 329 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 329 Y C -1.570 174.321 175.900 -0.014 0.000 1.091 329 Y CA -1.177 56.923 58.100 0.000 0.000 1.027 329 Y CB 1.659 40.121 38.460 0.003 0.000 1.306 329 Y HN -0.360 nan 8.280 nan 0.000 0.446 330 V N 4.686 124.146 119.914 -0.756 0.000 2.487 330 V HA 0.419 4.539 4.120 0.000 0.000 0.298 330 V C -0.109 175.310 176.094 -1.125 0.000 1.028 330 V CA -0.831 61.073 62.300 -0.661 0.000 0.860 330 V CB 1.640 33.257 31.823 -0.343 0.000 0.991 330 V HN 0.817 nan 8.190 nan 0.000 0.427 331 S N 3.532 118.699 115.700 -0.889 0.000 2.548 331 S HA 0.271 4.741 4.470 0.000 0.000 0.277 331 S C 0.766 175.112 174.600 -0.424 0.000 1.315 331 S CA -0.339 57.437 58.200 -0.706 0.000 1.050 331 S CB 0.222 62.910 63.200 -0.854 0.000 0.918 331 S HN 0.785 nan 8.310 nan 0.000 0.497 332 N N 2.427 120.966 118.700 -0.269 0.000 2.170 332 N HA 0.079 4.819 4.740 0.000 0.000 0.222 332 N C -0.238 175.181 175.510 -0.152 0.000 1.218 332 N CA -0.157 52.768 53.050 -0.207 0.000 0.889 332 N CB 0.525 38.920 38.487 -0.154 0.000 1.083 332 N HN 0.731 nan 8.380 nan 0.000 0.520 333 E N 1.367 121.503 120.200 -0.107 0.000 2.413 333 E HA 0.004 4.354 4.350 0.000 0.000 0.263 333 E C -0.100 176.449 176.600 -0.084 0.000 1.015 333 E CA 0.120 56.489 56.400 -0.053 0.000 0.916 333 E CB 0.730 30.439 29.700 0.015 0.000 0.947 333 E HN -0.048 nan 8.360 nan 0.000 0.440 334 S N 2.995 118.656 115.700 -0.065 0.000 2.546 334 S HA -0.028 4.442 4.470 0.000 0.000 0.290 334 S C 0.731 175.303 174.600 -0.047 0.000 1.290 334 S CA -0.368 57.788 58.200 -0.073 0.000 1.069 334 S CB 0.249 63.423 63.200 -0.044 0.000 0.846 334 S HN 0.514 nan 8.310 nan 0.000 0.495 335 N N 3.177 121.841 118.700 -0.059 0.000 2.467 335 N HA 0.035 4.775 4.740 0.000 0.000 0.184 335 N C -0.224 175.291 175.510 0.008 0.000 1.106 335 N CA 0.477 53.521 53.050 -0.010 0.000 0.892 335 N CB 0.117 38.610 38.487 0.009 0.000 0.969 335 N HN 0.682 nan 8.380 nan 0.000 0.454 336 Q N 0.106 119.904 119.800 -0.003 0.000 2.360 336 Q HA 0.591 4.931 4.340 0.000 0.000 0.254 336 Q C 0.233 176.235 176.000 0.004 0.000 0.975 336 Q CA -0.541 55.264 55.803 0.004 0.000 0.912 336 Q CB 1.542 30.280 28.738 0.000 0.000 1.212 336 Q HN 0.181 nan 8.270 nan 0.000 0.452 337 G N 0.000 108.805 108.800 0.009 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