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 3cma_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.407 120.204 119.800 -0.004 0.000 2.449 2 Q HA -0.102 4.238 4.340 0.000 0.000 0.300 2 Q C -2.125 173.873 176.000 -0.004 0.000 1.317 2 Q CA 0.600 56.399 55.803 -0.005 0.000 0.836 2 Q CB -1.009 27.724 28.738 -0.008 0.000 0.935 2 Q HN 0.316 nan 8.270 nan 0.000 0.305 3 P HA 0.128 nan 4.420 nan 0.000 0.270 3 P C -0.045 177.254 177.300 -0.001 0.000 1.223 3 P CA -0.083 63.017 63.100 -0.001 0.000 0.785 3 P CB 0.653 32.353 31.700 0.001 0.000 0.923 4 S N 1.276 116.976 115.700 -0.000 0.000 2.617 4 S HA 0.477 4.947 4.470 0.000 0.000 0.259 4 S C 0.120 174.721 174.600 0.002 0.000 1.301 4 S CA -0.282 57.918 58.200 0.000 0.000 0.984 4 S CB 0.236 63.437 63.200 0.001 0.000 0.954 4 S HN 0.553 nan 8.310 nan 0.000 0.572 5 R N 0.998 121.500 120.500 0.003 0.000 4.828 5 R HA 0.163 4.503 4.340 0.000 0.000 0.253 5 R C -3.429 172.875 176.300 0.007 0.000 1.005 5 R CA -0.903 55.200 56.100 0.006 0.000 1.405 5 R CB -0.046 30.257 30.300 0.004 0.000 1.224 5 R HN 0.489 nan 8.270 nan 0.000 0.617 6 P HA 0.153 nan 4.420 nan 0.000 0.268 6 P C -0.724 176.587 177.300 0.018 0.000 1.208 6 P CA -0.328 62.782 63.100 0.017 0.000 0.777 6 P CB 0.457 32.171 31.700 0.024 0.000 0.875 7 R N 1.108 121.618 120.500 0.016 0.000 2.774 7 R HA 0.279 4.619 4.340 0.000 0.000 0.269 7 R C -0.145 176.179 176.300 0.041 0.000 1.068 7 R CA -0.270 55.836 56.100 0.010 0.000 1.180 7 R CB -0.178 30.114 30.300 -0.013 0.000 1.077 7 R HN 0.136 nan 8.270 nan 0.000 0.513 8 K N 1.498 121.924 120.400 0.043 0.000 2.316 8 K HA 0.350 4.670 4.320 0.000 0.000 0.289 8 K C 0.494 177.242 176.600 0.247 0.000 1.070 8 K CA 0.708 57.065 56.287 0.117 0.000 0.928 8 K CB 0.400 32.971 32.500 0.117 0.000 1.039 8 K HN 0.917 nan 8.250 nan 0.000 0.480 9 G N 1.468 110.420 108.800 0.254 0.000 2.781 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.683 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.683 9 G C -0.518 174.572 174.900 0.316 0.000 1.390 9 G CA -0.307 45.001 45.100 0.347 0.000 0.850 9 G HN 0.597 nan 8.290 nan 0.000 0.557 10 S N -1.036 114.845 115.700 0.301 0.000 2.578 10 S HA 0.619 5.089 4.470 0.000 0.000 0.283 10 S C 0.929 175.765 174.600 0.395 0.000 1.195 10 S CA -0.669 57.711 58.200 0.301 0.000 1.050 10 S CB 1.257 64.661 63.200 0.339 0.000 1.012 10 S HN 1.017 nan 8.310 nan 0.000 0.511 11 L N 4.426 125.807 121.223 0.264 0.000 2.607 11 L HA 0.387 4.727 4.340 0.000 0.000 0.228 11 L C 1.994 178.954 176.870 0.150 0.000 1.123 11 L CA 0.711 55.679 54.840 0.214 0.000 0.890 11 L CB -0.440 41.679 42.059 0.100 0.000 1.103 11 L HN 0.932 nan 8.230 nan 0.000 0.468 12 G N -2.153 106.730 108.800 0.138 0.000 2.985 12 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 12 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 12 G C 0.543 175.260 174.900 -0.305 0.000 1.165 12 G CA 0.019 45.059 45.100 -0.101 0.000 0.776 12 G HN 0.266 nan 8.290 nan 0.000 0.541 13 F N 1.128 121.072 119.950 -0.010 0.000 2.908 13 F HA 0.478 5.005 4.527 0.000 0.000 0.328 13 F C 1.106 176.859 175.800 -0.078 0.000 1.211 13 F CA -1.020 56.938 58.000 -0.069 0.000 1.291 13 F CB 0.981 39.897 39.000 -0.139 0.000 0.962 13 F HN 0.077 nan 8.300 nan 0.000 0.505 14 G N 0.309 109.174 108.800 0.107 0.000 2.644 14 G HA2 0.660 4.620 3.960 0.000 0.000 0.307 14 G HA3 0.660 4.620 3.960 0.000 0.000 0.307 14 G C -2.377 172.563 174.900 0.066 0.000 1.250 14 G CA -1.308 43.853 45.100 0.101 0.000 0.996 14 G HN -0.048 nan 8.290 nan 0.000 0.489 15 P HA 0.354 nan 4.420 nan 0.000 0.274 15 P C -0.620 176.739 177.300 0.099 0.000 1.231 15 P CA -0.597 62.569 63.100 0.109 0.000 0.790 15 P CB 1.245 33.005 31.700 0.102 0.000 0.951 16 R N 1.220 121.784 120.500 0.106 0.000 3.688 16 R HA 0.099 4.439 4.340 0.000 0.000 0.194 16 R C 0.812 177.275 176.300 0.271 0.000 1.677 16 R CA 0.089 56.204 56.100 0.024 0.000 1.351 16 R CB -0.651 29.612 30.300 -0.062 0.000 1.338 16 R HN 0.478 nan 8.270 nan 0.000 0.731 17 K N -0.459 120.113 120.400 0.287 0.000 2.303 17 K HA 0.489 4.809 4.320 0.000 0.000 0.233 17 K C -0.448 176.282 176.600 0.217 0.000 1.046 17 K CA -0.993 55.431 56.287 0.228 0.000 0.895 17 K CB 1.320 33.907 32.500 0.146 0.000 1.220 17 K HN -0.004 nan 8.250 nan 0.000 0.470 18 R N 0.566 121.140 120.500 0.123 0.000 2.594 18 R HA 0.097 4.437 4.340 0.000 0.000 0.272 18 R C -0.027 176.370 176.300 0.160 0.000 1.074 18 R CA -0.336 55.854 56.100 0.150 0.000 1.105 18 R CB 1.146 31.526 30.300 0.132 0.000 1.008 18 R HN 0.598 nan 8.270 nan 0.000 0.472 19 S N 0.415 116.200 115.700 0.141 0.000 2.565 19 S HA 0.021 4.491 4.470 0.000 0.000 0.276 19 S C 1.037 175.682 174.600 0.076 0.000 1.326 19 S CA -0.523 57.684 58.200 0.012 0.000 1.045 19 S CB 1.097 64.162 63.200 -0.225 0.000 0.918 19 S HN 0.592 nan 8.310 nan 0.000 0.505 20 T N 3.408 117.986 114.554 0.039 0.000 2.812 20 T HA 0.031 4.381 4.350 0.000 0.000 0.264 20 T C 0.418 175.141 174.700 0.038 0.000 1.042 20 T CA 0.953 63.081 62.100 0.047 0.000 1.140 20 T CB -0.033 68.854 68.868 0.032 0.000 0.870 20 T HN 0.530 nan 8.240 nan 0.000 0.445 21 S N 0.705 116.402 115.700 -0.005 0.000 2.478 21 S HA 0.296 4.766 4.470 0.000 0.000 0.312 21 S C 0.686 175.243 174.600 -0.072 0.000 1.094 21 S CA -0.688 57.502 58.200 -0.016 0.000 1.081 21 S CB 2.373 65.558 63.200 -0.025 0.000 1.007 21 S HN 0.382 nan 8.310 nan 0.000 0.475 22 E N 2.202 122.381 120.200 -0.036 0.000 2.347 22 E HA -0.047 4.303 4.350 0.000 0.000 0.196 22 E C -0.156 176.373 176.600 -0.118 0.000 1.008 22 E CA 0.620 56.962 56.400 -0.096 0.000 0.852 22 E CB 0.275 30.002 29.700 0.044 0.000 0.783 22 E HN 0.504 nan 8.360 nan 0.000 0.505 23 T N 3.225 117.729 114.554 -0.084 0.000 2.749 23 T HA 0.235 4.585 4.350 0.000 0.000 0.295 23 T C -2.481 172.125 174.700 -0.156 0.000 0.936 23 T CA -1.495 60.541 62.100 -0.106 0.000 1.060 23 T CB 1.438 70.274 68.868 -0.054 0.000 0.904 23 T HN 0.029 nan 8.240 nan 0.000 0.500 24 P HA 0.169 nan 4.420 nan 0.000 0.268 24 P C -0.371 176.738 177.300 -0.319 0.000 1.208 24 P CA -0.354 62.554 63.100 -0.320 0.000 0.777 24 P CB 0.497 31.924 31.700 -0.454 0.000 0.875 25 R N 2.907 123.222 120.500 -0.308 0.000 2.487 25 R HA 0.315 4.655 4.340 0.000 0.000 0.288 25 R C -0.445 175.706 176.300 -0.248 0.000 1.394 25 R CA -0.660 55.314 56.100 -0.209 0.000 1.155 25 R CB -0.328 29.923 30.300 -0.082 0.000 1.156 25 R HN 0.471 nan 8.270 nan 0.000 0.553 26 F N 1.982 121.783 119.950 -0.249 0.000 2.635 26 F HA -0.152 4.375 4.527 0.000 0.000 0.379 26 F C 1.843 177.382 175.800 -0.436 0.000 1.094 26 F CA 0.698 58.422 58.000 -0.460 0.000 1.300 26 F CB 0.487 38.915 39.000 -0.953 0.000 1.035 26 F HN 0.517 nan 8.300 nan 0.000 0.581 27 N N 0.349 118.964 118.700 -0.141 0.000 2.273 27 N HA 0.198 4.938 4.740 0.000 0.000 0.231 27 N C -0.580 174.819 175.510 -0.185 0.000 1.134 27 N CA -0.236 52.734 53.050 -0.134 0.000 0.856 27 N CB 0.715 39.155 38.487 -0.078 0.000 1.068 27 N HN 0.373 nan 8.380 nan 0.000 0.510 28 S N -0.483 114.991 115.700 -0.375 0.000 2.556 28 S HA 0.433 4.903 4.470 0.000 0.000 0.280 28 S C -2.187 172.079 174.600 -0.556 0.000 1.141 28 S CA -0.812 57.198 58.200 -0.316 0.000 0.883 28 S CB 0.458 63.565 63.200 -0.155 0.000 1.103 28 S HN 0.373 nan 8.310 nan 0.000 0.453 29 W N 2.392 123.653 121.300 -0.065 0.000 2.902 29 W HA 0.598 5.258 4.660 0.000 0.000 0.346 29 W C -2.361 174.104 176.519 -0.089 0.000 1.139 29 W CA -1.784 55.495 57.345 -0.109 0.000 1.139 29 W CB 0.261 29.668 29.460 -0.089 0.000 1.439 29 W HN 0.497 nan 8.180 nan 0.000 0.558 30 P HA 0.040 nan 4.420 nan 0.000 0.272 30 P C -0.195 177.141 177.300 0.060 0.000 1.248 30 P CA -0.122 63.023 63.100 0.076 0.000 0.799 30 P CB 0.405 32.133 31.700 0.048 0.000 0.997 31 S N -0.808 114.906 115.700 0.024 0.000 2.646 31 S HA 0.297 4.767 4.470 0.000 0.000 0.276 31 S C -0.393 174.202 174.600 -0.009 0.000 1.222 31 S CA -0.837 57.368 58.200 0.010 0.000 1.014 31 S CB 0.561 63.763 63.200 0.004 0.000 0.991 31 S HN 0.260 nan 8.310 nan 0.000 0.533 32 D N 1.926 122.315 120.400 -0.017 0.000 2.317 32 D HA 0.330 4.970 4.640 0.000 0.000 0.252 32 D C -0.138 176.143 176.300 -0.032 0.000 1.174 32 D CA -0.011 53.969 54.000 -0.033 0.000 0.866 32 D CB 1.035 41.813 40.800 -0.036 0.000 1.127 32 D HN 0.542 nan 8.370 nan 0.000 0.467 33 D N 1.134 121.509 120.400 -0.042 0.000 3.351 33 D HA 0.161 4.801 4.640 0.000 0.000 0.189 33 D C 1.246 177.517 176.300 -0.049 0.000 1.205 33 D CA -0.283 53.693 54.000 -0.040 0.000 1.458 33 D CB -0.472 40.306 40.800 -0.037 0.000 1.026 33 D HN 0.370 nan 8.370 nan 0.000 0.166 34 G N 0.410 109.176 108.800 -0.057 0.000 2.608 34 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 34 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 34 G C -0.037 174.810 174.900 -0.088 0.000 1.572 34 G CA -0.146 44.915 45.100 -0.065 0.000 1.064 34 G HN 0.213 nan 8.290 nan 0.000 0.556 35 Q N 0.828 120.564 119.800 -0.107 0.000 2.326 35 Q HA 0.078 4.418 4.340 0.000 0.000 0.314 35 Q C -2.106 173.775 176.000 -0.198 0.000 1.091 35 Q CA -0.694 55.017 55.803 -0.155 0.000 0.974 35 Q CB 0.083 28.719 28.738 -0.170 0.000 1.220 35 Q HN 0.189 nan 8.270 nan 0.000 0.398 36 P HA 0.185 nan 4.420 nan 0.000 0.270 36 P C -0.575 176.519 177.300 -0.345 0.000 1.223 36 P CA 0.004 62.953 63.100 -0.251 0.000 0.785 36 P CB 0.724 32.295 31.700 -0.216 0.000 0.923 37 G N -0.576 108.172 108.800 -0.086 0.000 2.442 37 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 37 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 37 G C -1.386 173.524 174.900 0.016 0.000 1.564 37 G CA -0.625 44.501 45.100 0.043 0.000 0.828 37 G HN 0.325 nan 8.290 nan 0.000 0.571 38 V N 0.750 120.678 119.914 0.023 0.000 2.599 38 V HA 0.132 4.253 4.120 0.000 0.000 0.300 38 V C 0.753 176.822 176.094 -0.041 0.000 1.034 38 V CA 0.410 62.687 62.300 -0.038 0.000 1.115 38 V CB 1.138 32.955 31.823 -0.010 0.000 0.934 38 V HN 0.713 nan 8.190 nan 0.000 0.485 39 Q N 3.414 123.165 119.800 -0.081 0.000 2.823 39 Q HA 0.532 4.872 4.340 0.000 0.000 0.370 39 Q C 0.510 176.632 176.000 0.204 0.000 1.110 39 Q CA 0.037 55.832 55.803 -0.014 0.000 0.990 39 Q CB 0.926 29.642 28.738 -0.036 0.000 1.383 39 Q HN 1.026 nan 8.270 nan 0.000 0.430 40 G N 0.343 109.327 108.800 0.306 0.000 2.368 40 G HA2 0.280 4.240 3.960 0.000 0.000 0.303 40 G HA3 0.280 4.240 3.960 0.000 0.000 0.303 40 G C -2.133 173.181 174.900 0.689 0.000 1.590 40 G CA -0.760 44.692 45.100 0.586 0.000 0.938 40 G HN 0.142 nan 8.290 nan 0.000 0.675 41 F N 0.312 120.602 119.950 0.568 0.000 2.869 41 F HA 0.920 5.447 4.527 0.000 0.000 0.325 41 F C -0.425 175.614 175.800 0.399 0.000 1.184 41 F CA 0.031 58.276 58.000 0.409 0.000 0.951 41 F CB 1.993 41.199 39.000 0.342 0.000 1.421 41 F HN 1.379 nan 8.300 nan 0.000 0.501 42 A N 0.589 123.205 122.820 -0.340 0.000 2.594 42 A HA 0.858 5.178 4.320 0.000 0.000 0.295 42 A C -1.152 176.352 177.584 -0.133 0.000 1.071 42 A CA -0.057 51.910 52.037 -0.117 0.000 0.685 42 A CB 1.424 20.269 19.000 -0.258 0.000 1.285 42 A HN 1.508 nan 8.150 nan 0.000 0.405 43 G N -0.935 107.829 108.800 -0.060 0.000 2.749 43 G HA2 0.610 4.570 3.960 0.000 0.000 0.300 43 G HA3 0.610 4.570 3.960 0.000 0.000 0.300 43 G C -2.077 172.608 174.900 -0.359 0.000 1.352 43 G CA -0.464 44.602 45.100 -0.056 0.000 0.789 43 G HN 0.608 nan 8.290 nan 0.000 0.509 44 Y N 0.350 120.690 120.300 0.066 0.000 2.350 44 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 44 Y C 0.634 176.498 175.900 -0.059 0.000 0.961 44 Y CA -0.726 57.389 58.100 0.024 0.000 1.100 44 Y CB 2.277 40.788 38.460 0.085 0.000 1.179 44 Y HN 0.489 nan 8.280 nan 0.000 0.454 45 K N 1.726 122.126 120.400 -0.000 0.000 2.436 45 K HA 0.396 4.716 4.320 0.000 0.000 0.275 45 K C 0.170 176.463 176.600 -0.511 0.000 0.999 45 K CA 0.681 56.858 56.287 -0.182 0.000 0.980 45 K CB 0.675 33.091 32.500 -0.141 0.000 0.919 45 K HN 0.910 nan 8.250 nan 0.000 0.484 46 A N 3.231 125.558 122.820 -0.820 0.000 1.964 46 A HA 0.462 4.782 4.320 0.000 0.000 0.198 46 A C 0.623 177.547 177.584 -1.101 0.000 1.599 46 A CA 0.842 51.848 52.037 -1.718 0.000 0.968 46 A CB 0.335 18.348 19.000 -1.645 0.000 1.029 46 A HN 0.881 nan 8.150 nan 0.000 0.508 47 G N -1.600 106.746 108.800 -0.756 0.000 2.323 47 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 47 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 47 G C -1.289 173.585 174.900 -0.044 0.000 1.278 47 G CA -0.438 44.521 45.100 -0.235 0.000 0.860 47 G HN 0.246 nan 8.290 nan 0.000 0.504 48 M N 0.232 119.945 119.600 0.188 0.000 2.690 48 M HA 0.770 5.250 4.480 0.000 0.000 0.302 48 M C -0.117 176.293 176.300 0.185 0.000 1.234 48 M CA -0.707 54.682 55.300 0.148 0.000 0.853 48 M CB 2.833 35.483 32.600 0.083 0.000 1.748 48 M HN 1.071 nan 8.290 nan 0.000 0.469 49 T N -2.807 111.811 114.554 0.105 0.000 2.749 49 T HA 0.490 4.840 4.350 0.000 0.000 0.310 49 T C -1.214 173.512 174.700 0.044 0.000 1.496 49 T CA -1.110 61.010 62.100 0.032 0.000 1.006 49 T CB 1.341 70.151 68.868 -0.098 0.000 1.457 49 T HN 0.810 nan 8.240 nan 0.000 0.497 50 H N -0.598 118.465 119.070 -0.011 0.000 2.559 50 H HA 0.896 5.452 4.556 0.000 0.000 0.343 50 H C -1.116 174.189 175.328 -0.038 0.000 1.209 50 H CA -1.226 54.822 56.048 -0.001 0.000 1.287 50 H CB 1.460 31.240 29.762 0.030 0.000 1.650 50 H HN 0.618 nan 8.280 nan 0.000 0.567 51 V N 1.137 121.098 119.914 0.078 0.000 3.012 51 V HA 0.299 4.419 4.120 0.000 0.000 0.307 51 V C -1.103 175.061 176.094 0.118 0.000 1.166 51 V CA -0.788 61.510 62.300 -0.005 0.000 0.974 51 V CB 2.345 34.150 31.823 -0.029 0.000 1.040 51 V HN 0.666 nan 8.190 nan 0.000 0.428 52 V N 6.803 126.808 119.914 0.151 0.000 2.394 52 V HA 0.573 4.693 4.120 0.000 0.000 0.282 52 V C -0.412 175.747 176.094 0.108 0.000 1.031 52 V CA -0.437 61.962 62.300 0.165 0.000 0.881 52 V CB 1.194 33.150 31.823 0.221 0.000 0.982 52 V HN 0.619 nan 8.190 nan 0.000 0.451 53 L N 4.646 125.918 121.223 0.083 0.000 2.323 53 L HA 0.600 4.940 4.340 0.000 0.000 0.265 53 L C -0.138 176.763 176.870 0.052 0.000 1.012 53 L CA -0.477 54.399 54.840 0.060 0.000 0.820 53 L CB 2.181 44.269 42.059 0.050 0.000 1.334 53 L HN 0.368 nan 8.230 nan 0.000 0.427 54 V N 2.400 122.338 119.914 0.041 0.000 2.408 54 V HA 0.185 4.305 4.120 0.000 0.000 0.267 54 V C 0.505 176.618 176.094 0.031 0.000 1.047 54 V CA -0.795 61.526 62.300 0.034 0.000 0.937 54 V CB 0.799 32.639 31.823 0.028 0.000 0.999 54 V HN 0.720 nan 8.190 nan 0.000 0.472 55 N N 4.414 123.133 118.700 0.032 0.000 2.276 55 N HA -0.138 4.602 4.740 0.000 0.000 0.279 55 N C 0.928 176.455 175.510 0.028 0.000 1.379 55 N CA 0.525 53.594 53.050 0.031 0.000 0.886 55 N CB 0.448 38.952 38.487 0.029 0.000 1.199 55 N HN 0.773 nan 8.380 nan 0.000 0.493 56 D N 2.734 123.152 120.400 0.029 0.000 2.162 56 D HA -0.114 4.526 4.640 0.000 0.000 0.203 56 D C -0.144 176.174 176.300 0.029 0.000 0.967 56 D CA 0.479 54.494 54.000 0.024 0.000 0.840 56 D CB 0.212 41.023 40.800 0.019 0.000 0.972 56 D HN 0.677 nan 8.370 nan 0.000 0.482 57 E N 1.543 121.766 120.200 0.038 0.000 2.498 57 E HA -0.044 4.306 4.350 0.000 0.000 0.252 57 E C -1.535 175.084 176.600 0.032 0.000 1.025 57 E CA -1.091 55.334 56.400 0.042 0.000 0.938 57 E CB 1.298 31.027 29.700 0.050 0.000 0.947 57 E HN 0.147 nan 8.360 nan 0.000 0.478 58 P HA -0.125 nan 4.420 nan 0.000 0.221 58 P C 0.237 177.550 177.300 0.022 0.000 1.150 58 P CA 0.942 64.056 63.100 0.023 0.000 0.800 58 P CB 0.378 32.091 31.700 0.022 0.000 0.787 59 N N -0.418 118.296 118.700 0.025 0.000 2.336 59 N HA 0.015 4.755 4.740 0.000 0.000 0.189 59 N C 0.517 176.040 175.510 0.021 0.000 1.113 59 N CA 0.266 53.329 53.050 0.021 0.000 0.858 59 N CB 0.120 38.620 38.487 0.022 0.000 0.970 59 N HN 0.103 nan 8.380 nan 0.000 0.471 60 S N 1.058 116.772 115.700 0.023 0.000 2.537 60 S HA 0.317 4.787 4.470 0.000 0.000 0.275 60 S C -1.596 173.015 174.600 0.019 0.000 1.272 60 S CA -1.423 56.790 58.200 0.022 0.000 1.050 60 S CB 1.550 64.766 63.200 0.027 0.000 0.961 60 S HN -0.101 nan 8.310 nan 0.000 0.496 61 P HA 0.014 nan 4.420 nan 0.000 0.220 61 P C 0.697 178.006 177.300 0.015 0.000 1.148 61 P CA 0.955 64.064 63.100 0.014 0.000 0.803 61 P CB 0.118 31.826 31.700 0.013 0.000 0.782 62 R N -0.230 120.281 120.500 0.017 0.000 2.310 62 R HA 0.057 4.397 4.340 0.000 0.000 0.202 62 R C 0.665 176.976 176.300 0.019 0.000 0.933 62 R CA -0.125 55.986 56.100 0.018 0.000 1.054 62 R CB -0.380 29.932 30.300 0.020 0.000 0.985 62 R HN 0.348 nan 8.270 nan 0.000 0.489 63 E N 1.034 121.245 120.200 0.019 0.000 2.868 63 E HA -0.145 4.205 4.350 0.000 0.000 0.246 63 E C 0.569 177.180 176.600 0.018 0.000 0.962 63 E CA 0.939 57.350 56.400 0.020 0.000 0.955 63 E CB 0.060 29.771 29.700 0.018 0.000 0.903 63 E HN 0.487 nan 8.360 nan 0.000 0.524 64 G N 3.777 112.588 108.800 0.019 0.000 2.157 64 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 64 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 64 G C 0.069 174.980 174.900 0.019 0.000 0.982 64 G CA 0.222 45.332 45.100 0.018 0.000 0.650 64 G HN 0.488 nan 8.290 nan 0.000 0.527 65 M N 0.767 120.379 119.600 0.021 0.000 2.578 65 M HA 0.439 4.919 4.480 0.000 0.000 0.321 65 M C 0.216 176.532 176.300 0.027 0.000 1.182 65 M CA -0.967 54.346 55.300 0.021 0.000 0.965 65 M CB 1.326 33.938 32.600 0.019 0.000 1.694 65 M HN 0.022 nan 8.290 nan 0.000 0.461 66 E N 1.880 122.098 120.200 0.029 0.000 2.459 66 E HA 0.030 4.380 4.350 0.000 0.000 0.264 66 E C -0.868 175.757 176.600 0.041 0.000 1.055 66 E CA 0.656 57.079 56.400 0.038 0.000 0.957 66 E CB 0.500 30.221 29.700 0.036 0.000 0.952 66 E HN 0.510 nan 8.360 nan 0.000 0.448 67 E N 0.086 120.319 120.200 0.054 0.000 2.406 67 E HA 0.145 4.495 4.350 0.000 0.000 0.297 67 E C -1.552 175.092 176.600 0.073 0.000 0.917 67 E CA -0.206 56.226 56.400 0.054 0.000 0.795 67 E CB 1.280 31.008 29.700 0.047 0.000 1.285 67 E HN 0.243 nan 8.360 nan 0.000 0.400 68 T N 2.226 116.824 114.554 0.073 0.000 2.851 68 T HA 0.396 4.746 4.350 0.000 0.000 0.298 68 T C -0.479 174.272 174.700 0.085 0.000 0.977 68 T CA -0.277 61.883 62.100 0.099 0.000 1.126 68 T CB 0.764 69.671 68.868 0.064 0.000 0.916 68 T HN 0.153 nan 8.240 nan 0.000 0.529 69 V N 6.025 126.005 119.914 0.110 0.000 2.686 69 V HA 0.382 4.502 4.120 0.000 0.000 0.306 69 V C -2.502 173.656 176.094 0.107 0.000 1.065 69 V CA -2.334 60.019 62.300 0.090 0.000 0.894 69 V CB 2.026 33.894 31.823 0.075 0.000 1.004 69 V HN 0.649 nan 8.190 nan 0.000 0.424 70 P HA 0.351 nan 4.420 nan 0.000 0.276 70 P C -0.992 176.351 177.300 0.072 0.000 1.230 70 P CA -0.022 63.131 63.100 0.088 0.000 0.776 70 P CB 1.074 32.811 31.700 0.062 0.000 0.888 71 V N 3.588 123.541 119.914 0.067 0.000 2.760 71 V HA 0.363 4.483 4.120 0.000 0.000 0.309 71 V C -0.439 175.677 176.094 0.036 0.000 1.077 71 V CA -0.308 62.020 62.300 0.046 0.000 0.910 71 V CB 2.662 34.502 31.823 0.028 0.000 1.008 71 V HN 0.424 nan 8.190 nan 0.000 0.424 72 T N 4.529 119.097 114.554 0.023 0.000 2.756 72 T HA 0.443 4.793 4.350 0.000 0.000 0.290 72 T C -0.279 174.398 174.700 -0.037 0.000 0.985 72 T CA -0.253 61.841 62.100 -0.009 0.000 0.955 72 T CB 1.227 70.085 68.868 -0.016 0.000 0.930 72 T HN 0.382 nan 8.240 nan 0.000 0.451 73 V N 5.755 125.602 119.914 -0.112 0.000 2.555 73 V HA 0.360 4.480 4.120 0.000 0.000 0.286 73 V C 0.213 176.184 176.094 -0.206 0.000 1.044 73 V CA -0.237 61.958 62.300 -0.175 0.000 1.026 73 V CB 0.383 32.020 31.823 -0.311 0.000 0.981 73 V HN 0.766 nan 8.190 nan 0.000 0.480 74 I N 4.041 124.583 120.570 -0.047 0.000 2.499 74 I HA 0.351 4.521 4.170 0.000 0.000 0.288 74 I C 0.061 176.241 176.117 0.106 0.000 1.048 74 I CA -0.526 60.783 61.300 0.016 0.000 1.062 74 I CB 2.139 40.241 38.000 0.171 0.000 1.238 74 I HN 0.596 nan 8.210 nan 0.000 0.426 75 E N 4.933 125.201 120.200 0.114 0.000 2.070 75 E HA 0.129 4.479 4.350 0.000 0.000 0.282 75 E C -0.136 176.602 176.600 0.230 0.000 1.104 75 E CA -0.083 56.438 56.400 0.201 0.000 0.876 75 E CB 0.625 30.473 29.700 0.246 0.000 1.055 75 E HN 0.536 nan 8.360 nan 0.000 0.401 76 T N 0.928 115.606 114.554 0.206 0.000 3.326 76 T HA 0.299 4.649 4.350 0.000 0.000 0.274 76 T C -2.400 172.461 174.700 0.268 0.000 1.608 76 T CA -2.127 60.130 62.100 0.262 0.000 1.433 76 T CB 0.189 69.177 68.868 0.200 0.000 1.034 76 T HN 0.084 nan 8.240 nan 0.000 0.694 77 P HA nan nan 4.420 nan 0.000 0.000 77 P C nan nan 177.300 0.226 0.000 0.000 77 P CA nan nan 63.100 0.168 0.000 0.000 77 P CB nan nan 31.700 0.141 0.000 0.000 78 P HA nan nan 4.420 nan 0.000 0.000 78 P C nan nan 177.300 0.014 0.000 0.000 78 P CA nan nan 63.100 0.182 0.000 0.000 78 P CB nan nan 31.700 0.063 0.000 0.000 79 M N nan nan 119.600 -0.206 0.000 2.821 79 M HA nan nan 4.480 0.000 0.000 0.294 79 M C nan nan 176.300 -0.233 0.000 1.195 79 M CA nan nan 55.300 -0.368 0.000 0.784 79 M CB nan nan 32.600 -0.550 0.000 1.755 79 M HN nan nan 8.290 nan 0.000 0.477 80 R N 0.801 121.184 120.500 -0.194 0.000 2.388 80 R HA 0.508 4.848 4.340 0.000 0.000 0.314 80 R C -1.194 175.191 176.300 0.142 0.000 0.959 80 R CA -0.566 55.538 56.100 0.007 0.000 0.851 80 R CB 1.202 31.437 30.300 -0.107 0.000 1.168 80 R HN 0.791 nan 8.270 nan 0.000 0.472 81 A N 3.548 126.463 122.820 0.158 0.000 2.797 81 A HA 0.170 4.490 4.320 0.000 0.000 0.296 81 A C 1.261 178.790 177.584 -0.092 0.000 1.580 81 A CA -0.334 51.659 52.037 -0.073 0.000 1.277 81 A CB -0.038 18.756 19.000 -0.343 0.000 1.101 81 A HN 0.524 nan 8.150 nan 0.000 0.562 82 V N 1.392 121.263 119.914 -0.071 0.000 2.667 82 V HA 0.097 4.217 4.120 0.000 0.000 0.252 82 V C 1.377 177.155 176.094 -0.527 0.000 1.065 82 V CA 2.121 64.324 62.300 -0.161 0.000 1.083 82 V CB -0.662 31.148 31.823 -0.022 0.000 0.692 82 V HN 1.006 nan 8.190 nan 0.000 0.468 83 A N -0.900 121.559 122.820 -0.601 0.000 2.602 83 A HA 0.689 5.009 4.320 0.000 0.000 0.290 83 A C -1.632 175.731 177.584 -0.369 0.000 1.114 83 A CA -0.384 51.209 52.037 -0.740 0.000 0.683 83 A CB 1.673 19.717 19.000 -1.592 0.000 1.281 83 A HN -0.008 nan 8.150 nan 0.000 0.416 84 L N 1.649 122.724 121.223 -0.247 0.000 2.324 84 L HA 0.541 4.881 4.340 0.000 0.000 0.274 84 L C -0.107 176.734 176.870 -0.049 0.000 1.012 84 L CA -0.261 54.509 54.840 -0.118 0.000 0.859 84 L CB 0.690 42.702 42.059 -0.079 0.000 1.224 84 L HN 0.949 nan 8.230 nan 0.000 0.429 85 R N 4.138 124.622 120.500 -0.027 0.000 2.349 85 R HA 0.743 5.083 4.340 0.000 0.000 0.299 85 R C -0.935 175.365 176.300 0.001 0.000 1.027 85 R CA -0.247 55.844 56.100 -0.014 0.000 0.958 85 R CB 1.470 31.759 30.300 -0.019 0.000 1.047 85 R HN 0.749 nan 8.270 nan 0.000 0.468 86 A N 4.255 127.043 122.820 -0.053 0.000 2.331 86 A HA 0.477 4.797 4.320 0.000 0.000 0.320 86 A C -1.666 175.863 177.584 -0.092 0.000 1.138 86 A CA -0.591 51.449 52.037 0.006 0.000 0.790 86 A CB 0.760 19.771 19.000 0.019 0.000 1.206 86 A HN 0.720 nan 8.150 nan 0.000 0.470 87 Y N 0.948 121.256 120.300 0.014 0.000 2.360 87 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 87 Y C 0.726 176.640 175.900 0.024 0.000 1.039 87 Y CA -0.391 57.725 58.100 0.026 0.000 1.109 87 Y CB 1.576 40.052 38.460 0.026 0.000 1.201 87 Y HN 0.834 nan 8.280 nan 0.000 0.458 88 E N 1.148 121.437 120.200 0.149 0.000 2.222 88 E HA 0.393 4.743 4.350 0.000 0.000 0.267 88 E C -1.380 175.290 176.600 0.117 0.000 0.963 88 E CA -1.041 55.424 56.400 0.107 0.000 0.837 88 E CB 1.319 31.062 29.700 0.073 0.000 1.183 88 E HN 0.375 nan 8.360 nan 0.000 0.403 89 D N 1.511 121.962 120.400 0.085 0.000 2.256 89 D HA 0.261 4.901 4.640 0.000 0.000 0.250 89 D C -0.409 175.928 176.300 0.061 0.000 1.093 89 D CA 0.105 54.148 54.000 0.070 0.000 0.882 89 D CB 1.754 42.581 40.800 0.045 0.000 1.185 89 D HN 0.600 nan 8.370 nan 0.000 0.437 90 T N -1.438 113.152 114.554 0.061 0.000 2.864 90 T HA 0.422 4.772 4.350 0.000 0.000 0.299 90 T C -2.367 172.301 174.700 -0.054 0.000 1.166 90 T CA -1.794 60.334 62.100 0.047 0.000 1.007 90 T CB 1.875 70.831 68.868 0.148 0.000 1.219 90 T HN -0.144 nan 8.240 nan 0.000 0.506 91 P HA 0.032 nan 4.420 nan 0.000 0.224 91 P C -0.229 176.650 177.300 -0.701 0.000 1.142 91 P CA 1.008 63.791 63.100 -0.528 0.000 0.778 91 P CB -0.275 30.960 31.700 -0.775 0.000 0.764 92 Y N -1.879 118.440 120.300 0.032 0.000 2.716 92 Y HA 0.514 5.064 4.550 0.000 0.000 0.260 92 Y C 1.497 177.422 175.900 0.041 0.000 1.141 92 Y CA -0.132 57.988 58.100 0.034 0.000 1.168 92 Y CB 0.096 38.576 38.460 0.033 0.000 1.189 92 Y HN -0.064 nan 8.280 nan 0.000 0.549 93 G N 0.622 109.481 108.800 0.098 0.000 2.587 93 G HA2 -0.187 3.773 3.960 0.000 0.000 0.212 93 G HA3 -0.187 3.773 3.960 0.000 0.000 0.212 93 G C -0.789 174.184 174.900 0.121 0.000 1.327 93 G CA -1.035 44.122 45.100 0.095 0.000 0.898 93 G HN 0.193 nan 8.290 nan 0.000 0.551 94 Q N 0.229 120.106 119.800 0.128 0.000 2.259 94 Q HA 0.635 4.975 4.340 0.000 0.000 0.249 94 Q C 0.297 176.448 176.000 0.252 0.000 0.914 94 Q CA -0.027 55.888 55.803 0.186 0.000 0.904 94 Q CB 1.190 30.027 28.738 0.164 0.000 1.213 94 Q HN 0.514 nan 8.270 nan 0.000 0.428 95 R N 2.079 122.735 120.500 0.260 0.000 2.604 95 R HA 0.403 4.743 4.340 0.000 0.000 0.281 95 R C -2.744 173.586 176.300 0.050 0.000 1.020 95 R CA -2.251 53.957 56.100 0.181 0.000 0.899 95 R CB 1.699 32.069 30.300 0.116 0.000 1.205 95 R HN 0.395 nan 8.270 nan 0.000 0.450 96 P HA -0.007 nan 4.420 nan 0.000 0.264 96 P C -0.048 177.137 177.300 -0.192 0.000 1.193 96 P CA 0.200 63.031 63.100 -0.448 0.000 0.763 96 P CB 0.755 32.247 31.700 -0.346 0.000 0.810 97 L N 2.738 123.853 121.223 -0.180 0.000 2.347 97 L HA 0.219 4.559 4.340 0.000 0.000 0.196 97 L C 0.427 177.276 176.870 -0.034 0.000 1.072 97 L CA 1.139 55.943 54.840 -0.061 0.000 0.817 97 L CB 0.283 42.329 42.059 -0.022 0.000 1.029 97 L HN 0.506 nan 8.230 nan 0.000 0.478 98 T N -3.250 111.283 114.554 -0.035 0.000 2.700 98 T HA 0.437 4.787 4.350 0.000 0.000 0.307 98 T C -1.243 173.492 174.700 0.059 0.000 1.580 98 T CA -0.947 61.172 62.100 0.031 0.000 0.992 98 T CB 2.160 71.066 68.868 0.063 0.000 1.577 98 T HN 0.088 nan 8.240 nan 0.000 0.496 99 E N -0.456 119.841 120.200 0.162 0.000 2.393 99 E HA 0.681 5.031 4.350 0.000 0.000 0.273 99 E C -1.513 175.293 176.600 0.343 0.000 0.918 99 E CA -1.164 55.366 56.400 0.217 0.000 0.773 99 E CB 2.815 32.726 29.700 0.353 0.000 1.275 99 E HN 0.488 nan 8.360 nan 0.000 0.451 100 V N 1.814 121.879 119.914 0.252 0.000 2.376 100 V HA 0.362 4.482 4.120 0.000 0.000 0.287 100 V C -1.079 175.153 176.094 0.229 0.000 1.015 100 V CA -0.806 61.706 62.300 0.352 0.000 0.834 100 V CB 0.248 32.167 31.823 0.160 0.000 1.001 100 V HN 0.594 nan 8.190 nan 0.000 0.428 101 W N 2.594 124.012 121.300 0.197 0.000 2.492 101 W HA 0.743 5.403 4.660 0.000 0.000 0.373 101 W C 0.977 177.585 176.519 0.148 0.000 1.323 101 W CA -0.220 57.165 57.345 0.067 0.000 1.406 101 W CB 1.080 30.432 29.460 -0.181 0.000 1.398 101 W HN 0.634 nan 8.180 nan 0.000 0.671 102 T N -3.105 111.628 114.554 0.297 0.000 2.735 102 T HA 0.390 4.740 4.350 0.000 0.000 0.262 102 T C -0.053 174.526 174.700 -0.201 0.000 0.955 102 T CA -0.428 61.661 62.100 -0.017 0.000 1.022 102 T CB 1.289 70.030 68.868 -0.212 0.000 1.455 102 T HN 0.386 nan 8.240 nan 0.000 0.583 103 D N -0.643 119.522 120.400 -0.391 0.000 2.626 103 D HA 0.114 4.754 4.640 0.000 0.000 0.274 103 D C 0.126 176.078 176.300 -0.580 0.000 1.045 103 D CA 0.057 53.863 54.000 -0.324 0.000 0.925 103 D CB 0.295 41.042 40.800 -0.088 0.000 1.260 103 D HN 0.594 nan 8.370 nan 0.000 0.490 104 E N 0.689 120.595 120.200 -0.490 0.000 2.104 104 E HA 0.241 4.591 4.350 0.000 0.000 0.278 104 E C -0.885 175.468 176.600 -0.412 0.000 1.127 104 E CA 0.095 56.309 56.400 -0.309 0.000 0.897 104 E CB 0.317 29.931 29.700 -0.143 0.000 1.043 104 E HN 0.041 nan 8.360 nan 0.000 0.410 105 F N 1.249 121.272 119.950 0.121 0.000 2.508 105 F HA 0.171 4.698 4.527 0.000 0.000 0.325 105 F C 0.825 176.719 175.800 0.157 0.000 1.090 105 F CA -1.140 56.958 58.000 0.163 0.000 0.945 105 F CB 1.137 40.223 39.000 0.143 0.000 1.156 105 F HN 0.427 nan 8.300 nan 0.000 0.463 106 H N 1.412 120.687 119.070 0.341 0.000 2.948 106 H HA -0.040 4.516 4.556 0.000 0.000 0.351 106 H C 1.184 176.619 175.328 0.180 0.000 1.079 106 H CA 0.830 57.027 56.048 0.248 0.000 1.407 106 H CB 1.423 31.388 29.762 0.338 0.000 1.373 106 H HN 0.806 nan 8.280 nan 0.000 0.605 107 S N 2.494 117.874 115.700 -0.533 0.000 2.520 107 S HA -0.137 4.333 4.470 0.000 0.000 0.249 107 S C 0.757 175.363 174.600 0.010 0.000 0.983 107 S CA 1.518 59.580 58.200 -0.230 0.000 0.958 107 S CB -0.000 63.031 63.200 -0.282 0.000 0.750 107 S HN 0.780 nan 8.310 nan 0.000 0.527 108 E N -0.664 119.713 120.200 0.295 0.000 2.846 108 E HA 0.263 4.613 4.350 0.000 0.000 0.211 108 E C 0.653 177.358 176.600 0.175 0.000 0.975 108 E CA -0.190 56.355 56.400 0.243 0.000 1.211 108 E CB 0.367 30.219 29.700 0.253 0.000 1.052 108 E HN 0.282 nan 8.360 nan 0.000 0.487 109 L N 2.287 123.609 121.223 0.165 0.000 2.353 109 L HA -0.116 4.224 4.340 0.000 0.000 0.220 109 L C 1.631 178.471 176.870 -0.050 0.000 1.133 109 L CA 1.810 56.628 54.840 -0.037 0.000 0.798 109 L CB -0.163 41.830 42.059 -0.110 0.000 0.922 109 L HN 0.171 nan 8.230 nan 0.000 0.445 110 D N -1.398 118.992 120.400 -0.016 0.000 2.352 110 D HA -0.181 4.459 4.640 0.000 0.000 0.232 110 D C 1.637 177.922 176.300 -0.025 0.000 1.055 110 D CA 0.243 54.217 54.000 -0.042 0.000 0.891 110 D CB -0.143 40.636 40.800 -0.035 0.000 0.897 110 D HN 0.388 nan 8.370 nan 0.000 0.529 111 R N -0.546 119.949 120.500 -0.008 0.000 2.300 111 R HA 0.118 4.458 4.340 0.000 0.000 0.199 111 R C 1.046 177.341 176.300 -0.008 0.000 0.920 111 R CA 0.665 56.764 56.100 -0.001 0.000 1.046 111 R CB 0.530 30.839 30.300 0.016 0.000 0.984 111 R HN 0.144 nan 8.270 nan 0.000 0.493 112 T N -0.943 113.599 114.554 -0.021 0.000 3.048 112 T HA 0.285 4.635 4.350 0.000 0.000 0.254 112 T C 0.305 174.988 174.700 -0.028 0.000 0.942 112 T CA 0.022 62.112 62.100 -0.016 0.000 0.931 112 T CB 0.580 69.444 68.868 -0.007 0.000 1.220 112 T HN -0.087 nan 8.240 nan 0.000 0.503 113 L N 0.706 121.897 121.223 -0.053 0.000 2.260 113 L HA 0.653 4.993 4.340 0.000 0.000 0.265 113 L C -0.933 175.868 176.870 -0.116 0.000 1.015 113 L CA -1.182 53.613 54.840 -0.076 0.000 0.826 113 L CB 1.086 43.098 42.059 -0.077 0.000 1.373 113 L HN -0.141 nan 8.230 nan 0.000 0.450 114 D N 1.242 121.549 120.400 -0.156 0.000 2.505 114 D HA 0.267 4.907 4.640 0.000 0.000 0.242 114 D C -0.330 175.801 176.300 -0.283 0.000 1.136 114 D CA -0.157 53.737 54.000 -0.177 0.000 0.954 114 D CB 1.269 41.978 40.800 -0.151 0.000 1.002 114 D HN 0.073 nan 8.370 nan 0.000 0.512 115 V N 2.986 122.708 119.914 -0.320 0.000 2.843 115 V HA -0.052 4.068 4.120 0.000 0.000 0.305 115 V C -1.731 174.071 176.094 -0.487 0.000 1.120 115 V CA -0.647 61.333 62.300 -0.534 0.000 1.254 115 V CB -0.286 31.198 31.823 -0.566 0.000 0.901 115 V HN 0.321 nan 8.190 nan 0.000 0.503 116 P HA 0.220 nan 4.420 nan 0.000 0.271 116 P C 0.325 177.559 177.300 -0.109 0.000 1.216 116 P CA -0.074 62.816 63.100 -0.350 0.000 0.776 116 P CB 0.754 32.226 31.700 -0.380 0.000 0.881 117 E N 0.234 120.405 120.200 -0.049 0.000 2.391 117 E HA 0.066 4.416 4.350 0.000 0.000 0.206 117 E C -0.379 176.256 176.600 0.058 0.000 0.851 117 E CA 0.293 56.706 56.400 0.022 0.000 1.059 117 E CB 0.463 30.157 29.700 -0.009 0.000 1.065 117 E HN 0.479 nan 8.360 nan 0.000 0.512 118 D N 0.583 121.009 120.400 0.043 0.000 2.440 118 D HA 0.211 4.851 4.640 0.000 0.000 0.252 118 D C -1.312 175.054 176.300 0.110 0.000 1.180 118 D CA -0.175 53.862 54.000 0.063 0.000 0.894 118 D CB 1.209 42.025 40.800 0.026 0.000 1.111 118 D HN 0.050 nan 8.370 nan 0.000 0.544 119 H N 0.550 119.636 119.070 0.025 0.000 2.690 119 H HA 0.328 4.884 4.556 0.000 0.000 0.368 119 H C -1.448 173.911 175.328 0.052 0.000 1.150 119 H CA -0.656 55.411 56.048 0.032 0.000 1.174 119 H CB 1.807 31.614 29.762 0.075 0.000 1.684 119 H HN 0.003 nan 8.280 nan 0.000 0.538 120 D N 5.082 125.131 120.400 -0.586 0.000 2.485 120 D HA 0.234 4.874 4.640 0.000 0.000 0.256 120 D C -1.940 174.021 176.300 -0.564 0.000 1.141 120 D CA -2.327 51.427 54.000 -0.411 0.000 0.942 120 D CB 1.186 41.868 40.800 -0.196 0.000 1.003 120 D HN 0.380 nan 8.370 nan 0.000 0.507 121 P HA -0.127 nan 4.420 nan 0.000 0.214 121 P C 0.571 177.837 177.300 -0.058 0.000 1.163 121 P CA 1.246 64.260 63.100 -0.143 0.000 0.889 121 P CB 0.417 32.135 31.700 0.030 0.000 0.790 122 D N -0.465 119.902 120.400 -0.055 0.000 2.117 122 D HA -0.149 4.491 4.640 0.000 0.000 0.197 122 D C 2.068 178.354 176.300 -0.024 0.000 0.987 122 D CA 1.519 55.504 54.000 -0.025 0.000 0.829 122 D CB -0.876 39.911 40.800 -0.021 0.000 0.961 122 D HN 0.068 nan 8.370 nan 0.000 0.460 123 A N 1.060 123.851 122.820 -0.047 0.000 1.883 123 A HA -0.100 4.220 4.320 0.000 0.000 0.217 123 A C 2.280 179.859 177.584 -0.007 0.000 1.186 123 A CA 2.223 54.242 52.037 -0.030 0.000 0.624 123 A CB -1.104 17.869 19.000 -0.044 0.000 0.822 123 A HN 0.255 nan 8.150 nan 0.000 0.444 124 A N -0.414 122.402 122.820 -0.007 0.000 1.841 124 A HA -0.236 4.084 4.320 0.000 0.000 0.216 124 A C 2.060 179.672 177.584 0.046 0.000 1.199 124 A CA 1.991 54.055 52.037 0.046 0.000 0.621 124 A CB -0.842 18.225 19.000 0.111 0.000 0.835 124 A HN 0.670 nan 8.150 nan 0.000 0.445 125 E N -0.369 119.856 120.200 0.042 0.000 2.086 125 E HA -0.310 4.040 4.350 0.000 0.000 0.200 125 E C 2.039 178.659 176.600 0.033 0.000 1.012 125 E CA 1.740 58.163 56.400 0.039 0.000 0.812 125 E CB -0.227 29.491 29.700 0.031 0.000 0.743 125 E HN 0.737 nan 8.360 nan 0.000 0.453 126 E N 0.292 120.505 120.200 0.022 0.000 2.033 126 E HA -0.335 4.015 4.350 0.000 0.000 0.199 126 E C 2.241 178.856 176.600 0.025 0.000 1.011 126 E CA 1.911 58.321 56.400 0.018 0.000 0.815 126 E CB -0.204 29.501 29.700 0.008 0.000 0.755 126 E HN 0.363 nan 8.360 nan 0.000 0.451 127 Q N 0.258 120.073 119.800 0.026 0.000 2.135 127 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 127 Q C 2.225 178.249 176.000 0.041 0.000 0.981 127 Q CA 1.720 57.541 55.803 0.030 0.000 0.856 127 Q CB -0.129 28.626 28.738 0.029 0.000 0.902 127 Q HN 0.440 nan 8.270 nan 0.000 0.425 128 I N 0.265 120.863 120.570 0.046 0.000 2.163 128 I HA -0.292 3.878 4.170 0.000 0.000 0.240 128 I C 2.473 178.638 176.117 0.080 0.000 1.081 128 I CA 1.333 62.667 61.300 0.056 0.000 1.353 128 I CB -0.308 37.723 38.000 0.052 0.000 1.054 128 I HN 0.218 nan 8.210 nan 0.000 0.407 129 R N 0.567 121.112 120.500 0.076 0.000 2.120 129 R HA -0.159 4.181 4.340 0.000 0.000 0.234 129 R C 1.806 178.148 176.300 0.071 0.000 1.123 129 R CA 1.417 57.573 56.100 0.093 0.000 0.975 129 R CB -0.511 29.823 30.300 0.057 0.000 0.866 129 R HN 0.361 nan 8.270 nan 0.000 0.446 130 D N 1.085 121.514 120.400 0.048 0.000 2.104 130 D HA -0.130 4.510 4.640 0.000 0.000 0.194 130 D C 1.940 178.270 176.300 0.051 0.000 0.994 130 D CA 1.676 55.696 54.000 0.033 0.000 0.830 130 D CB -0.334 40.482 40.800 0.027 0.000 0.959 130 D HN 0.219 nan 8.370 nan 0.000 0.452 131 A N 0.557 123.418 122.820 0.069 0.000 1.892 131 A HA -0.281 4.039 4.320 0.000 0.000 0.218 131 A C 2.110 179.771 177.584 0.130 0.000 1.188 131 A CA 2.171 54.257 52.037 0.082 0.000 0.631 131 A CB -0.996 18.048 19.000 0.074 0.000 0.822 131 A HN 0.336 nan 8.150 nan 0.000 0.447 132 H N 0.103 119.184 119.070 0.019 0.000 2.353 132 H HA -0.083 4.473 4.556 0.000 0.000 0.300 132 H C 1.890 177.226 175.328 0.013 0.000 1.090 132 H CA 2.019 58.077 56.048 0.017 0.000 1.327 132 H CB -0.376 29.395 29.762 0.015 0.000 1.383 132 H HN 0.661 nan 8.280 nan 0.000 0.508 133 E N -0.125 120.061 120.200 -0.023 0.000 2.038 133 E HA -0.160 4.190 4.350 0.000 0.000 0.195 133 E C 2.349 178.941 176.600 -0.013 0.000 1.000 133 E CA 1.032 57.375 56.400 -0.095 0.000 0.803 133 E CB -0.230 29.433 29.700 -0.063 0.000 0.750 133 E HN 0.568 nan 8.360 nan 0.000 0.448 134 A N 0.214 123.049 122.820 0.025 0.000 2.076 134 A HA -0.059 4.261 4.320 0.000 0.000 0.220 134 A C 1.910 179.523 177.584 0.049 0.000 1.160 134 A CA 1.470 53.526 52.037 0.032 0.000 0.653 134 A CB -0.724 18.298 19.000 0.037 0.000 0.801 134 A HN 0.444 nan 8.150 nan 0.000 0.455 135 G N -1.279 107.574 108.800 0.088 0.000 2.137 135 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 135 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 135 G C 0.134 175.080 174.900 0.077 0.000 1.002 135 G CA 0.514 45.675 45.100 0.102 0.000 0.702 135 G HN 0.513 nan 8.290 nan 0.000 0.515 136 D N -0.535 119.909 120.400 0.074 0.000 2.363 136 D HA 0.156 4.796 4.640 0.000 0.000 0.214 136 D C 1.043 177.380 176.300 0.062 0.000 1.093 136 D CA -0.288 53.747 54.000 0.059 0.000 0.837 136 D CB 0.614 41.447 40.800 0.054 0.000 0.948 136 D HN 0.391 nan 8.370 nan 0.000 0.507 137 L N 1.506 122.767 121.223 0.063 0.000 2.418 137 L HA 0.311 4.651 4.340 0.000 0.000 0.274 137 L C 1.201 178.090 176.870 0.031 0.000 1.135 137 L CA 0.145 55.010 54.840 0.042 0.000 0.870 137 L CB 0.973 43.030 42.059 -0.003 0.000 1.154 137 L HN -0.049 nan 8.230 nan 0.000 0.462 138 G N 4.080 112.920 108.800 0.067 0.000 3.224 138 G HA2 0.077 4.037 3.960 0.000 0.000 0.161 138 G HA3 0.077 4.037 3.960 0.000 0.000 0.161 138 G C -0.117 174.799 174.900 0.027 0.000 1.872 138 G CA 0.404 45.542 45.100 0.063 0.000 1.012 138 G HN 0.723 nan 8.290 nan 0.000 0.504 139 D N -0.856 119.559 120.400 0.024 0.000 2.564 139 D HA 0.495 5.135 4.640 0.000 0.000 0.273 139 D C -0.618 175.699 176.300 0.028 0.000 1.192 139 D CA -0.580 53.401 54.000 -0.032 0.000 1.080 139 D CB 1.321 42.055 40.800 -0.110 0.000 1.160 139 D HN 0.207 nan 8.370 nan 0.000 0.607 140 L N -0.667 120.537 121.223 -0.031 0.000 2.410 140 L HA 0.548 4.888 4.340 0.000 0.000 0.270 140 L C -0.132 176.699 176.870 -0.066 0.000 0.983 140 L CA -0.729 54.112 54.840 0.001 0.000 0.822 140 L CB 2.061 44.099 42.059 -0.034 0.000 1.285 140 L HN 0.290 nan 8.230 nan 0.000 0.409 141 R N 3.312 123.810 120.500 -0.004 0.000 2.808 141 R HA 0.738 5.078 4.340 0.000 0.000 0.272 141 R C -1.502 174.760 176.300 -0.063 0.000 0.995 141 R CA -0.994 55.051 56.100 -0.091 0.000 0.917 141 R CB 2.484 32.734 30.300 -0.083 0.000 1.217 141 R HN 0.419 nan 8.270 nan 0.000 0.471 142 L N 2.555 123.709 121.223 -0.115 0.000 2.296 142 L HA 0.445 4.785 4.340 0.000 0.000 0.286 142 L C -0.117 176.704 176.870 -0.081 0.000 1.023 142 L CA -1.056 53.711 54.840 -0.123 0.000 0.812 142 L CB 1.318 43.273 42.059 -0.173 0.000 1.223 142 L HN 0.369 nan 8.230 nan 0.000 0.421 143 I N 2.795 123.297 120.570 -0.114 0.000 2.517 143 I HA 0.140 4.310 4.170 0.000 0.000 0.285 143 I C 0.317 176.405 176.117 -0.048 0.000 1.106 143 I CA 0.540 61.798 61.300 -0.070 0.000 1.402 143 I CB 0.532 38.433 38.000 -0.166 0.000 1.399 143 I HN 0.620 nan 8.210 nan 0.000 0.535 144 T N 6.199 120.781 114.554 0.046 0.000 2.893 144 T HA 0.551 4.901 4.350 0.000 0.000 0.291 144 T C -0.342 174.445 174.700 0.144 0.000 1.028 144 T CA -0.627 61.527 62.100 0.089 0.000 0.995 144 T CB 2.310 71.239 68.868 0.102 0.000 1.051 144 T HN 0.661 nan 8.240 nan 0.000 0.470 145 H N -0.436 118.659 119.070 0.042 0.000 2.928 145 H HA 0.669 5.225 4.556 0.000 0.000 0.371 145 H C -0.661 174.655 175.328 -0.020 0.000 1.186 145 H CA -0.832 55.228 56.048 0.021 0.000 1.134 145 H CB 1.368 31.159 29.762 0.048 0.000 1.824 145 H HN 0.719 nan 8.280 nan 0.000 0.554 146 T N -0.954 113.592 114.554 -0.012 0.000 2.881 146 T HA 0.436 4.786 4.350 0.000 0.000 0.278 146 T C 0.136 174.831 174.700 -0.008 0.000 0.982 146 T CA -0.733 61.322 62.100 -0.074 0.000 0.989 146 T CB 1.028 69.919 68.868 0.038 0.000 1.058 146 T HN 0.362 nan 8.240 nan 0.000 0.529 147 V N 2.907 122.805 119.914 -0.026 0.000 2.233 147 V HA 0.270 4.390 4.120 0.000 0.000 0.261 147 V C -1.753 174.330 176.094 -0.018 0.000 1.076 147 V CA -1.553 60.692 62.300 -0.093 0.000 1.001 147 V CB 0.222 31.974 31.823 -0.118 0.000 1.206 147 V HN 0.727 nan 8.190 nan 0.000 0.468 148 P HA -0.185 nan 4.420 nan 0.000 0.218 148 P C 1.120 178.357 177.300 -0.105 0.000 1.147 148 P CA 1.388 64.415 63.100 -0.122 0.000 0.827 148 P CB 0.354 31.992 31.700 -0.104 0.000 0.778 149 D N -1.234 119.142 120.400 -0.041 0.000 2.144 149 D HA -0.097 4.543 4.640 0.000 0.000 0.199 149 D C 2.012 178.321 176.300 0.015 0.000 0.984 149 D CA 1.338 55.343 54.000 0.008 0.000 0.834 149 D CB -0.733 40.123 40.800 0.094 0.000 0.955 149 D HN 0.033 nan 8.370 nan 0.000 0.465 150 A N 0.016 122.853 122.820 0.028 0.000 1.972 150 A HA -0.072 4.248 4.320 0.000 0.000 0.219 150 A C 1.060 178.662 177.584 0.029 0.000 1.169 150 A CA 0.680 52.745 52.037 0.046 0.000 0.635 150 A CB -0.113 18.926 19.000 0.065 0.000 0.810 150 A HN 0.103 nan 8.150 nan 0.000 0.446 151 V N 0.578 120.487 119.914 -0.008 0.000 2.334 151 V HA 0.184 4.304 4.120 0.000 0.000 0.267 151 V C -1.819 174.219 176.094 -0.093 0.000 1.040 151 V CA -0.952 61.329 62.300 -0.032 0.000 0.866 151 V CB 1.054 32.837 31.823 -0.068 0.000 1.019 151 V HN 0.204 nan 8.190 nan 0.000 0.468 152 P HA -0.028 nan 4.420 nan 0.000 0.220 152 P C 1.617 178.809 177.300 -0.180 0.000 1.152 152 P CA 0.881 63.921 63.100 -0.100 0.000 0.812 152 P CB 0.304 31.968 31.700 -0.061 0.000 0.792 153 S N -1.064 114.458 115.700 -0.296 0.000 2.481 153 S HA 0.004 4.474 4.470 0.000 0.000 0.231 153 S C 0.877 175.213 174.600 -0.439 0.000 0.996 153 S CA 0.531 58.407 58.200 -0.540 0.000 0.942 153 S CB -0.434 61.983 63.200 -1.306 0.000 0.768 153 S HN -0.059 nan 8.310 nan 0.000 0.520 154 V N 3.150 122.884 119.914 -0.301 0.000 2.350 154 V HA 0.198 4.318 4.120 0.000 0.000 0.276 154 V C -1.563 174.419 176.094 -0.186 0.000 1.028 154 V CA -1.681 60.477 62.300 -0.238 0.000 0.860 154 V CB 1.201 32.794 31.823 -0.384 0.000 0.990 154 V HN 0.108 nan 8.190 nan 0.000 0.453 155 P HA -0.169 nan 4.420 nan 0.000 0.215 155 P C 0.434 177.688 177.300 -0.077 0.000 1.163 155 P CA 1.087 64.135 63.100 -0.086 0.000 0.894 155 P CB 0.020 31.685 31.700 -0.058 0.000 0.791 156 K N 0.310 120.661 120.400 -0.081 0.000 2.440 156 K HA 0.017 4.337 4.320 0.000 0.000 0.270 156 K C 0.324 176.886 176.600 -0.063 0.000 0.980 156 K CA 0.468 56.720 56.287 -0.058 0.000 0.953 156 K CB 0.457 32.933 32.500 -0.040 0.000 0.925 156 K HN 0.023 nan 8.250 nan 0.000 0.497 157 K N 0.658 121.044 120.400 -0.023 0.000 2.464 157 K HA 0.031 4.351 4.320 0.000 0.000 0.206 157 K C -0.098 176.511 176.600 0.015 0.000 1.186 157 K CA -0.182 56.104 56.287 -0.002 0.000 0.990 157 K CB 0.668 33.182 32.500 0.025 0.000 1.003 157 K HN 0.522 nan 8.250 nan 0.000 0.562 158 K N 3.366 123.775 120.400 0.015 0.000 2.336 158 K HA 0.115 4.435 4.320 0.000 0.000 0.290 158 K C -2.598 174.028 176.600 0.043 0.000 1.067 158 K CA -1.739 54.563 56.287 0.026 0.000 0.962 158 K CB 0.355 32.868 32.500 0.022 0.000 1.008 158 K HN -0.237 nan 8.250 nan 0.000 0.467 159 P HA -0.055 nan 4.420 nan 0.000 0.269 159 P C -1.172 176.197 177.300 0.116 0.000 1.211 159 P CA 0.154 63.322 63.100 0.113 0.000 0.781 159 P CB 0.475 32.260 31.700 0.142 0.000 0.877 160 D N 1.025 121.517 120.400 0.153 0.000 2.441 160 D HA 0.215 4.855 4.640 0.000 0.000 0.231 160 D C -0.467 175.902 176.300 0.114 0.000 1.073 160 D CA -0.145 53.922 54.000 0.112 0.000 0.850 160 D CB 0.948 41.805 40.800 0.095 0.000 1.062 160 D HN -0.041 nan 8.370 nan 0.000 0.524 161 V N 4.268 124.247 119.914 0.109 0.000 2.546 161 V HA 0.517 4.637 4.120 0.000 0.000 0.284 161 V C 0.578 176.731 176.094 0.099 0.000 1.050 161 V CA -0.271 62.105 62.300 0.127 0.000 0.981 161 V CB 1.095 32.991 31.823 0.122 0.000 0.990 161 V HN 0.480 nan 8.190 nan 0.000 0.474 162 M N 2.310 121.976 119.600 0.109 0.000 2.465 162 M HA 0.647 5.127 4.480 0.000 0.000 0.284 162 M C -1.094 175.293 176.300 0.145 0.000 1.212 162 M CA -0.666 54.705 55.300 0.119 0.000 0.910 162 M CB 2.311 34.973 32.600 0.104 0.000 1.725 162 M HN 0.587 nan 8.290 nan 0.000 0.477 163 E N 1.004 121.314 120.200 0.184 0.000 2.277 163 E HA 0.611 4.961 4.350 0.000 0.000 0.274 163 E C -1.203 175.526 176.600 0.215 0.000 1.022 163 E CA -0.168 56.335 56.400 0.172 0.000 0.853 163 E CB 1.451 31.272 29.700 0.202 0.000 1.086 163 E HN 0.729 nan 8.360 nan 0.000 0.397 164 T N 3.977 118.535 114.554 0.008 0.000 3.050 164 T HA 0.222 4.572 4.350 0.000 0.000 0.310 164 T C -0.404 173.927 174.700 -0.615 0.000 0.978 164 T CA -0.656 61.290 62.100 -0.258 0.000 1.013 164 T CB 0.947 69.816 68.868 0.002 0.000 1.000 164 T HN 0.510 nan 8.240 nan 0.000 0.447 165 R N 2.259 121.956 120.500 -1.338 0.000 2.697 165 R HA 0.312 4.652 4.340 0.000 0.000 0.265 165 R C -0.750 175.206 176.300 -0.574 0.000 1.009 165 R CA 0.138 55.650 56.100 -0.980 0.000 1.099 165 R CB 0.266 29.723 30.300 -1.404 0.000 0.965 165 R HN 0.399 nan 8.270 nan 0.000 0.428 166 V N 3.796 123.506 119.914 -0.340 0.000 2.384 166 V HA 0.567 4.687 4.120 0.000 0.000 0.287 166 V C 0.582 176.581 176.094 -0.159 0.000 1.020 166 V CA -0.236 61.947 62.300 -0.194 0.000 0.850 166 V CB 1.407 33.160 31.823 -0.116 0.000 0.987 166 V HN 0.970 nan 8.190 nan 0.000 0.436 167 G N 1.954 110.677 108.800 -0.127 0.000 2.600 167 G HA2 0.892 4.852 3.960 0.000 0.000 0.303 167 G HA3 0.892 4.852 3.960 0.000 0.000 0.303 167 G C -0.062 174.788 174.900 -0.083 0.000 1.253 167 G CA -0.044 44.997 45.100 -0.099 0.000 0.974 167 G HN 1.217 nan 8.290 nan 0.000 0.483 168 G N -1.058 107.696 108.800 -0.077 0.000 2.553 168 G HA2 0.534 4.494 3.960 0.000 0.000 0.106 168 G HA3 0.534 4.494 3.960 0.000 0.000 0.106 168 G C 0.659 175.514 174.900 -0.074 0.000 1.126 168 G CA 0.561 45.608 45.100 -0.088 0.000 1.075 168 G HN 1.426 nan 8.290 nan 0.000 0.472 169 G N 0.342 109.094 108.800 -0.080 0.000 2.679 169 G HA2 0.463 4.423 3.960 0.000 0.000 0.158 169 G HA3 0.463 4.423 3.960 0.000 0.000 0.158 169 G C 1.083 175.957 174.900 -0.043 0.000 1.702 169 G CA 1.590 46.655 45.100 -0.059 0.000 1.041 169 G HN 1.871 nan 8.290 nan 0.000 0.507 170 S N -0.779 114.903 115.700 -0.029 0.000 2.632 170 S HA 0.250 4.720 4.470 0.000 0.000 0.267 170 S C 1.661 176.240 174.600 -0.035 0.000 1.276 170 S CA 0.065 58.255 58.200 -0.017 0.000 0.998 170 S CB 1.475 64.683 63.200 0.015 0.000 0.953 170 S HN 1.234 nan 8.310 nan 0.000 0.547 171 V N -0.436 119.435 119.914 -0.071 0.000 2.407 171 V HA -0.137 3.983 4.120 0.000 0.000 0.248 171 V C 2.163 178.198 176.094 -0.099 0.000 1.055 171 V CA 2.063 64.270 62.300 -0.155 0.000 1.049 171 V CB -1.932 29.666 31.823 -0.376 0.000 0.662 171 V HN 0.832 nan 8.190 nan 0.000 0.455 172 S N 0.539 116.254 115.700 0.025 0.000 2.353 172 S HA -0.231 4.239 4.470 0.000 0.000 0.222 172 S C 1.825 176.460 174.600 0.059 0.000 1.035 172 S CA 1.907 60.186 58.200 0.131 0.000 1.025 172 S CB -0.655 62.660 63.200 0.191 0.000 0.902 172 S HN 0.722 nan 8.310 nan 0.000 0.440 173 D N 1.299 121.718 120.400 0.032 0.000 2.097 173 D HA -0.124 4.516 4.640 0.000 0.000 0.195 173 D C 2.236 178.550 176.300 0.024 0.000 0.989 173 D CA 1.224 55.233 54.000 0.016 0.000 0.827 173 D CB -0.158 40.636 40.800 -0.010 0.000 0.966 173 D HN 0.520 nan 8.370 nan 0.000 0.456 174 R N 0.932 121.435 120.500 0.006 0.000 2.193 174 R HA 0.047 4.387 4.340 0.000 0.000 0.213 174 R C 2.458 178.780 176.300 0.037 0.000 1.055 174 R CA 0.410 56.530 56.100 0.035 0.000 0.995 174 R CB -0.701 29.593 30.300 -0.010 0.000 0.893 174 R HN 0.154 nan 8.270 nan 0.000 0.459 175 L N 1.040 122.268 121.223 0.008 0.000 2.093 175 L HA -0.135 4.205 4.340 0.000 0.000 0.208 175 L C 1.323 178.205 176.870 0.019 0.000 1.085 175 L CA 1.640 56.482 54.840 0.003 0.000 0.755 175 L CB -0.193 41.871 42.059 0.009 0.000 0.904 175 L HN 0.242 nan 8.230 nan 0.000 0.435 176 D N -1.283 119.140 120.400 0.039 0.000 2.103 176 D HA -0.229 4.411 4.640 0.000 0.000 0.199 176 D C 1.859 178.188 176.300 0.048 0.000 0.978 176 D CA 1.299 55.323 54.000 0.039 0.000 0.829 176 D CB -0.110 40.718 40.800 0.045 0.000 0.981 176 D HN 0.465 nan 8.370 nan 0.000 0.464 177 H N 1.391 120.439 119.070 -0.037 0.000 2.353 177 H HA -0.093 4.463 4.556 0.000 0.000 0.298 177 H C 1.830 177.121 175.328 -0.062 0.000 1.103 177 H CA 2.069 58.087 56.048 -0.049 0.000 1.293 177 H CB -0.220 29.507 29.762 -0.057 0.000 1.372 177 H HN 0.071 nan 8.280 nan 0.000 0.501 178 A N 0.671 123.437 122.820 -0.091 0.000 1.835 178 A HA -0.136 4.184 4.320 0.000 0.000 0.215 178 A C 2.673 180.166 177.584 -0.152 0.000 1.199 178 A CA 1.694 53.635 52.037 -0.161 0.000 0.615 178 A CB -1.164 17.784 19.000 -0.088 0.000 0.838 178 A HN 0.459 nan 8.150 nan 0.000 0.444 179 L N -0.285 120.888 121.223 -0.083 0.000 2.051 179 L HA -0.280 4.060 4.340 0.000 0.000 0.214 179 L C 2.275 179.099 176.870 -0.078 0.000 1.076 179 L CA 1.696 56.499 54.840 -0.061 0.000 0.758 179 L CB -0.890 41.156 42.059 -0.022 0.000 0.890 179 L HN 0.413 nan 8.230 nan 0.000 0.433 180 D N 0.247 120.595 120.400 -0.086 0.000 2.092 180 D HA -0.187 4.453 4.640 0.000 0.000 0.193 180 D C 2.222 178.448 176.300 -0.124 0.000 0.994 180 D CA 1.427 55.377 54.000 -0.084 0.000 0.828 180 D CB -0.246 40.516 40.800 -0.064 0.000 0.963 180 D HN 0.324 nan 8.370 nan 0.000 0.450 181 I N 0.900 121.342 120.570 -0.214 0.000 2.052 181 I HA -0.296 3.874 4.170 0.000 0.000 0.235 181 I C 2.589 178.612 176.117 -0.157 0.000 1.046 181 I CA 0.935 62.101 61.300 -0.223 0.000 1.308 181 I CB -0.712 37.081 38.000 -0.346 0.000 1.031 181 I HN -0.109 nan 8.210 nan 0.000 0.395 182 V N 0.969 120.782 119.914 -0.167 0.000 2.236 182 V HA -0.346 3.774 4.120 0.000 0.000 0.255 182 V C 2.559 178.595 176.094 -0.096 0.000 1.068 182 V CA 2.214 64.431 62.300 -0.138 0.000 1.044 182 V CB -0.958 30.781 31.823 -0.140 0.000 0.653 182 V HN 0.446 nan 8.190 nan 0.000 0.448 183 E N 0.435 120.590 120.200 -0.074 0.000 2.055 183 E HA -0.264 4.086 4.350 0.000 0.000 0.209 183 E C 1.858 178.425 176.600 -0.054 0.000 1.036 183 E CA 1.867 58.236 56.400 -0.050 0.000 0.849 183 E CB -0.944 28.735 29.700 -0.035 0.000 0.767 183 E HN 0.726 nan 8.360 nan 0.000 0.461 184 D N -0.580 119.790 120.400 -0.049 0.000 2.380 184 D HA -0.202 4.438 4.640 0.000 0.000 0.198 184 D C 1.675 177.950 176.300 -0.042 0.000 1.027 184 D CA 2.229 56.207 54.000 -0.037 0.000 0.880 184 D CB -0.317 40.467 40.800 -0.028 0.000 1.064 184 D HN 0.468 nan 8.370 nan 0.000 0.465 185 G N -2.919 105.860 108.800 -0.036 0.000 3.668 185 G HA2 0.335 4.295 3.960 0.000 0.000 0.185 185 G HA3 0.335 4.295 3.960 0.000 0.000 0.185 185 G C 0.984 175.883 174.900 -0.002 0.000 1.159 185 G CA 0.701 45.782 45.100 -0.032 0.000 0.875 185 G HN 0.664 nan 8.290 nan 0.000 0.689 186 G N 0.374 109.169 108.800 -0.009 0.000 2.176 186 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 186 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 186 G C 0.150 175.141 174.900 0.152 0.000 0.979 186 G CA 0.639 45.740 45.100 0.002 0.000 0.641 186 G HN 0.825 nan 8.290 nan 0.000 0.530 187 E N 1.907 122.190 120.200 0.139 0.000 2.328 187 E HA 0.355 4.705 4.350 0.000 0.000 0.265 187 E C 0.684 177.435 176.600 0.252 0.000 1.057 187 E CA -0.256 56.255 56.400 0.183 0.000 0.916 187 E CB 0.107 29.863 29.700 0.092 0.000 0.993 187 E HN 0.660 nan 8.360 nan 0.000 0.446 188 H N 1.741 120.851 119.070 0.068 0.000 2.949 188 H HA 0.828 5.384 4.556 0.000 0.000 0.356 188 H C -1.278 174.136 175.328 0.143 0.000 1.212 188 H CA -1.147 54.950 56.048 0.081 0.000 1.136 188 H CB 1.116 30.933 29.762 0.090 0.000 1.869 188 H HN 0.420 nan 8.280 nan 0.000 0.556 189 A N 0.557 123.369 122.820 -0.012 0.000 2.530 189 A HA 0.444 4.764 4.320 0.000 0.000 0.288 189 A C 1.088 178.212 177.584 -0.766 0.000 1.172 189 A CA -0.464 51.398 52.037 -0.292 0.000 0.733 189 A CB 1.699 20.595 19.000 -0.174 0.000 1.320 189 A HN 0.768 nan 8.150 nan 0.000 0.419 190 M N 0.814 119.686 119.600 -1.213 0.000 2.108 190 M HA -0.171 4.309 4.480 0.000 0.000 0.261 190 M C 1.407 177.463 176.300 -0.407 0.000 1.066 190 M CA 2.209 56.856 55.300 -1.087 0.000 1.107 190 M CB -0.446 31.680 32.600 -0.790 0.000 1.356 190 M HN 0.780 nan 8.290 nan 0.000 0.406 191 N N 0.647 119.166 118.700 -0.301 0.000 2.069 191 N HA -0.187 4.553 4.740 0.000 0.000 0.191 191 N C 1.185 176.626 175.510 -0.115 0.000 1.031 191 N CA 1.931 54.882 53.050 -0.164 0.000 0.852 191 N CB -0.784 37.621 38.487 -0.138 0.000 1.018 191 N HN 0.451 nan 8.380 nan 0.000 0.423 192 D N 0.547 120.878 120.400 -0.115 0.000 2.271 192 D HA -0.087 4.553 4.640 0.000 0.000 0.207 192 D C 1.843 178.107 176.300 -0.060 0.000 0.983 192 D CA 0.744 54.713 54.000 -0.053 0.000 0.878 192 D CB 0.006 40.811 40.800 0.007 0.000 0.920 192 D HN 0.451 nan 8.370 nan 0.000 0.479 193 I N -2.084 118.436 120.570 -0.083 0.000 3.565 193 I HA 0.067 4.237 4.170 0.000 0.000 0.287 193 I C -0.057 175.830 176.117 -0.382 0.000 1.193 193 I CA 0.108 61.285 61.300 -0.204 0.000 1.402 193 I CB 0.449 38.360 38.000 -0.148 0.000 1.284 193 I HN -0.233 nan 8.210 nan 0.000 0.454 194 F N 0.921 120.790 119.950 -0.135 0.000 2.522 194 F HA 0.590 5.117 4.527 0.000 0.000 0.324 194 F C 0.187 175.904 175.800 -0.138 0.000 1.077 194 F CA -0.875 57.052 58.000 -0.122 0.000 0.944 194 F CB 1.231 40.145 39.000 -0.144 0.000 1.175 194 F HN -0.210 nan 8.300 nan 0.000 0.468 195 R N 1.496 122.040 120.500 0.073 0.000 2.514 195 R HA 0.812 5.153 4.340 0.000 0.000 0.301 195 R C -0.802 175.489 176.300 -0.015 0.000 0.962 195 R CA -0.688 55.409 56.100 -0.004 0.000 0.882 195 R CB 1.446 31.729 30.300 -0.028 0.000 1.143 195 R HN 0.852 nan 8.270 nan 0.000 0.452 196 A N 2.403 125.194 122.820 -0.048 0.000 2.584 196 A HA 0.368 4.688 4.320 0.000 0.000 0.239 196 A C 1.244 178.788 177.584 -0.067 0.000 1.043 196 A CA 1.091 53.092 52.037 -0.060 0.000 0.756 196 A CB -0.584 18.381 19.000 -0.059 0.000 0.963 196 A HN 1.359 nan 8.150 nan 0.000 0.511 197 G N 1.616 110.358 108.800 -0.096 0.000 2.238 197 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 197 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 197 G C 0.060 174.809 174.900 -0.252 0.000 0.996 197 G CA 0.270 45.280 45.100 -0.150 0.000 0.632 197 G HN 0.849 nan 8.290 nan 0.000 0.503 198 E N -0.449 119.656 120.200 -0.159 0.000 2.345 198 E HA 0.528 4.878 4.350 0.000 0.000 0.259 198 E C -0.756 175.742 176.600 -0.170 0.000 1.117 198 E CA -0.615 55.703 56.400 -0.137 0.000 0.913 198 E CB 0.795 30.524 29.700 0.048 0.000 1.057 198 E HN 0.360 nan 8.360 nan 0.000 0.432 199 Y N 0.255 120.622 120.300 0.112 0.000 2.341 199 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 199 Y C 0.276 176.278 175.900 0.169 0.000 0.997 199 Y CA -0.746 57.423 58.100 0.114 0.000 1.149 199 Y CB 1.460 39.968 38.460 0.079 0.000 1.171 199 Y HN 0.469 nan 8.280 nan 0.000 0.494 200 A N 2.429 125.455 122.820 0.343 0.000 2.346 200 A HA 0.660 4.980 4.320 0.000 0.000 0.313 200 A C -1.281 176.456 177.584 0.254 0.000 1.140 200 A CA -0.892 51.349 52.037 0.341 0.000 0.826 200 A CB 1.023 20.211 19.000 0.314 0.000 1.332 200 A HN 0.622 nan 8.150 nan 0.000 0.457 201 D N 0.754 121.288 120.400 0.223 0.000 2.344 201 D HA 0.482 5.122 4.640 0.000 0.000 0.239 201 D C -0.766 175.650 176.300 0.194 0.000 1.064 201 D CA 0.060 54.159 54.000 0.164 0.000 0.829 201 D CB 1.726 42.590 40.800 0.106 0.000 1.129 201 D HN 0.163 nan 8.370 nan 0.000 0.506 202 V N 1.342 121.311 119.914 0.090 0.000 2.472 202 V HA 0.764 4.884 4.120 0.000 0.000 0.290 202 V C 0.302 176.360 176.094 -0.061 0.000 1.037 202 V CA -0.705 61.551 62.300 -0.074 0.000 0.908 202 V CB 1.470 33.179 31.823 -0.188 0.000 0.985 202 V HN 0.678 nan 8.190 nan 0.000 0.454 203 A N 3.022 125.728 122.820 -0.189 0.000 2.380 203 A HA 1.044 5.364 4.320 0.000 0.000 0.315 203 A C 0.023 177.413 177.584 -0.323 0.000 1.101 203 A CA -0.079 51.780 52.037 -0.296 0.000 0.771 203 A CB 1.998 20.604 19.000 -0.657 0.000 1.287 203 A HN 1.435 nan 8.150 nan 0.000 0.436 204 G N -0.917 107.726 108.800 -0.261 0.000 2.489 204 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 204 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 204 G C -1.731 173.043 174.900 -0.211 0.000 1.487 204 G CA -0.443 44.513 45.100 -0.240 0.000 0.795 204 G HN 1.027 nan 8.290 nan 0.000 0.513 205 V N 2.043 121.817 119.914 -0.233 0.000 2.385 205 V HA 0.443 4.563 4.120 0.000 0.000 0.269 205 V C 1.310 177.274 176.094 -0.215 0.000 1.043 205 V CA 0.075 62.198 62.300 -0.296 0.000 0.906 205 V CB 0.745 32.266 31.823 -0.503 0.000 0.995 205 V HN 1.133 nan 8.190 nan 0.000 0.467 206 T N 3.367 117.827 114.554 -0.156 0.000 2.791 206 T HA 0.117 4.467 4.350 0.000 0.000 0.323 206 T C 0.132 174.809 174.700 -0.039 0.000 1.082 206 T CA -0.488 61.563 62.100 -0.081 0.000 1.084 206 T CB 0.156 69.002 68.868 -0.038 0.000 0.992 206 T HN 0.610 nan 8.240 nan 0.000 0.547 207 K N 1.357 121.752 120.400 -0.009 0.000 2.416 207 K HA 0.363 4.683 4.320 0.000 0.000 0.283 207 K C 0.955 177.580 176.600 0.040 0.000 1.037 207 K CA -0.210 56.093 56.287 0.028 0.000 0.995 207 K CB 0.249 32.754 32.500 0.008 0.000 0.938 207 K HN 0.795 nan 8.250 nan 0.000 0.475 208 G N 2.104 110.957 108.800 0.089 0.000 2.467 208 G HA2 0.063 4.023 3.960 0.000 0.000 0.257 208 G HA3 0.063 4.023 3.960 0.000 0.000 0.257 208 G C -0.044 174.846 174.900 -0.018 0.000 1.227 208 G CA -0.504 44.618 45.100 0.038 0.000 0.835 208 G HN 0.636 nan 8.290 nan 0.000 0.556 209 K N 1.235 121.613 120.400 -0.037 0.000 2.501 209 K HA 0.325 4.645 4.320 0.000 0.000 0.204 209 K C 1.226 177.803 176.600 -0.038 0.000 1.067 209 K CA 0.133 56.400 56.287 -0.033 0.000 1.060 209 K CB 0.931 33.416 32.500 -0.026 0.000 0.873 209 K HN 0.972 nan 8.250 nan 0.000 0.540 210 G N 2.011 110.779 108.800 -0.055 0.000 2.601 210 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 210 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 210 G C 0.077 174.960 174.900 -0.028 0.000 1.289 210 G CA 0.028 45.098 45.100 -0.050 0.000 0.920 210 G HN 0.302 nan 8.290 nan 0.000 0.571 211 T N -1.399 113.146 114.554 -0.015 0.000 2.899 211 T HA 0.647 4.997 4.350 0.000 0.000 0.295 211 T C -0.168 174.535 174.700 0.006 0.000 1.033 211 T CA 0.239 62.342 62.100 0.004 0.000 1.084 211 T CB 1.790 70.666 68.868 0.012 0.000 0.979 211 T HN 0.846 nan 8.240 nan 0.000 0.532 212 Q N 0.521 120.332 119.800 0.018 0.000 2.418 212 Q HA 0.516 4.856 4.340 0.000 0.000 0.282 212 Q C 0.099 176.126 176.000 0.045 0.000 1.044 212 Q CA -0.771 55.043 55.803 0.018 0.000 0.813 212 Q CB 2.147 30.884 28.738 -0.002 0.000 1.428 212 Q HN 1.044 nan 8.270 nan 0.000 0.402 213 G N 0.828 109.659 108.800 0.051 0.000 2.616 213 G HA2 0.334 4.294 3.960 0.000 0.000 0.268 213 G HA3 0.334 4.294 3.960 0.000 0.000 0.268 213 G C -1.794 173.182 174.900 0.126 0.000 1.213 213 G CA -0.935 44.215 45.100 0.083 0.000 0.926 213 G HN 0.303 nan 8.290 nan 0.000 0.523 214 P HA -0.115 nan 4.420 nan 0.000 0.216 214 P C 2.129 179.556 177.300 0.211 0.000 1.153 214 P CA 0.644 63.905 63.100 0.268 0.000 0.858 214 P CB 0.065 31.873 31.700 0.180 0.000 0.789 215 V N 0.475 120.466 119.914 0.128 0.000 2.255 215 V HA -0.290 3.830 4.120 0.000 0.000 0.247 215 V C 2.530 178.665 176.094 0.069 0.000 1.051 215 V CA 2.201 64.556 62.300 0.093 0.000 1.018 215 V CB -0.997 30.867 31.823 0.067 0.000 0.641 215 V HN 0.163 nan 8.190 nan 0.000 0.445 216 K N -0.194 120.233 120.400 0.044 0.000 2.076 216 K HA -0.141 4.179 4.320 0.000 0.000 0.204 216 K C 2.439 179.014 176.600 -0.041 0.000 1.051 216 K CA 1.204 57.493 56.287 0.004 0.000 0.949 216 K CB -0.133 32.365 32.500 -0.003 0.000 0.726 216 K HN 0.253 nan 8.250 nan 0.000 0.443 217 R N -0.907 119.562 120.500 -0.051 0.000 2.092 217 R HA -0.117 4.223 4.340 0.000 0.000 0.231 217 R C 0.861 176.895 176.300 -0.444 0.000 1.119 217 R CA 1.720 57.677 56.100 -0.238 0.000 0.970 217 R CB -0.003 30.176 30.300 -0.202 0.000 0.864 217 R HN 0.323 nan 8.270 nan 0.000 0.440 218 W N -1.373 119.926 121.300 -0.001 0.000 2.871 218 W HA 0.353 5.013 4.660 0.000 0.000 0.340 218 W C 0.663 177.177 176.519 -0.008 0.000 1.058 218 W CA 0.245 57.586 57.345 -0.007 0.000 1.633 218 W CB 0.988 30.449 29.460 0.001 0.000 1.067 218 W HN 0.273 nan 8.180 nan 0.000 0.554 219 G N 1.798 110.696 108.800 0.163 0.000 2.182 219 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 219 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 219 G C -0.060 174.905 174.900 0.108 0.000 1.042 219 G CA 0.046 45.208 45.100 0.104 0.000 0.775 219 G HN 0.399 nan 8.290 nan 0.000 0.501 220 V N -2.586 117.401 119.914 0.123 0.000 2.785 220 V HA 0.725 4.845 4.120 0.000 0.000 0.300 220 V C 0.781 176.913 176.094 0.064 0.000 1.062 220 V CA -0.932 61.419 62.300 0.086 0.000 1.029 220 V CB 1.246 33.120 31.823 0.085 0.000 1.024 220 V HN 0.489 nan 8.190 nan 0.000 0.477 221 Q N 1.796 121.625 119.800 0.047 0.000 2.584 221 Q HA 0.312 4.652 4.340 0.000 0.000 0.235 221 Q C -0.426 175.604 176.000 0.050 0.000 1.079 221 Q CA -0.242 55.587 55.803 0.042 0.000 0.977 221 Q CB 0.536 29.294 28.738 0.033 0.000 1.293 221 Q HN 0.723 nan 8.270 nan 0.000 0.553 222 K N 0.839 121.270 120.400 0.051 0.000 2.106 222 K HA 0.360 4.680 4.320 0.000 0.000 0.246 222 K C -0.207 176.433 176.600 0.068 0.000 0.987 222 K CA -0.797 55.527 56.287 0.062 0.000 0.904 222 K CB 0.849 33.383 32.500 0.058 0.000 1.071 222 K HN 0.341 nan 8.250 nan 0.000 0.453 223 R N 1.625 122.179 120.500 0.090 0.000 2.537 223 R HA 0.095 4.435 4.340 0.000 0.000 0.280 223 R C 0.021 176.393 176.300 0.121 0.000 1.058 223 R CA -0.078 56.087 56.100 0.108 0.000 1.057 223 R CB 0.362 30.756 30.300 0.157 0.000 0.973 223 R HN 0.271 nan 8.270 nan 0.000 0.438 224 K N 1.284 121.769 120.400 0.141 0.000 2.095 224 K HA 0.327 4.647 4.320 0.000 0.000 0.252 224 K C 0.910 177.586 176.600 0.127 0.000 0.977 224 K CA 0.000 56.361 56.287 0.123 0.000 0.900 224 K CB 1.471 34.033 32.500 0.103 0.000 1.060 224 K HN 0.781 nan 8.250 nan 0.000 0.449 225 G N 2.155 110.990 108.800 0.058 0.000 2.652 225 G HA2 -0.435 3.525 3.960 0.000 0.000 0.318 225 G HA3 -0.435 3.525 3.960 0.000 0.000 0.318 225 G C 1.049 175.922 174.900 -0.044 0.000 1.295 225 G CA 1.054 46.154 45.100 0.000 0.000 0.999 225 G HN 0.695 nan 8.290 nan 0.000 0.548 226 K N -0.283 120.022 120.400 -0.159 0.000 2.152 226 K HA -0.175 4.145 4.320 0.000 0.000 0.206 226 K C 2.293 178.800 176.600 -0.156 0.000 1.048 226 K CA 1.910 58.086 56.287 -0.186 0.000 0.933 226 K CB -0.280 32.061 32.500 -0.264 0.000 0.721 226 K HN 0.666 nan 8.250 nan 0.000 0.447 227 H N -0.487 118.606 119.070 0.038 0.000 2.421 227 H HA -0.062 4.494 4.556 0.000 0.000 0.298 227 H C 1.783 177.170 175.328 0.099 0.000 1.087 227 H CA 1.287 57.365 56.048 0.051 0.000 1.330 227 H CB -0.120 29.653 29.762 0.019 0.000 1.388 227 H HN 0.327 nan 8.280 nan 0.000 0.526 228 A N 0.832 123.751 122.820 0.166 0.000 2.209 228 A HA -0.043 4.277 4.320 0.000 0.000 0.212 228 A C 2.259 179.909 177.584 0.110 0.000 1.158 228 A CA 0.548 52.667 52.037 0.136 0.000 0.742 228 A CB -0.161 18.895 19.000 0.093 0.000 0.790 228 A HN 0.253 nan 8.150 nan 0.000 0.472 229 R N -1.358 119.201 120.500 0.098 0.000 2.335 229 R HA 0.063 4.403 4.340 0.000 0.000 0.210 229 R C 1.234 177.597 176.300 0.105 0.000 0.892 229 R CA 0.064 56.209 56.100 0.075 0.000 1.048 229 R CB 0.170 30.492 30.300 0.037 0.000 1.067 229 R HN 0.379 nan 8.270 nan 0.000 0.524 230 Q N -0.532 119.381 119.800 0.188 0.000 2.369 230 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 230 Q C 1.152 177.323 176.000 0.285 0.000 0.963 230 Q CA 1.300 57.267 55.803 0.273 0.000 0.894 230 Q CB 0.667 29.621 28.738 0.359 0.000 0.965 230 Q HN 0.510 nan 8.270 nan 0.000 0.475 231 G N -1.964 106.947 108.800 0.184 0.000 2.559 231 G HA2 -0.089 3.871 3.960 0.000 0.000 0.202 231 G HA3 -0.089 3.871 3.960 0.000 0.000 0.202 231 G C -0.739 173.879 174.900 -0.471 0.000 0.992 231 G CA -0.738 44.201 45.100 -0.269 0.000 0.764 231 G HN 0.113 nan 8.290 nan 0.000 0.525 232 W N 0.870 122.185 121.300 0.026 0.000 2.543 232 W HA 0.535 5.195 4.660 0.000 0.000 0.318 232 W C 0.471 177.009 176.519 0.032 0.000 1.002 232 W CA -0.760 56.600 57.345 0.025 0.000 1.302 232 W CB 0.981 30.455 29.460 0.024 0.000 1.299 232 W HN 0.064 nan 8.180 nan 0.000 0.424 233 R N 0.954 121.552 120.500 0.165 0.000 2.102 233 R HA 0.147 4.487 4.340 0.000 0.000 0.208 233 R C 1.036 177.403 176.300 0.113 0.000 1.131 233 R CA 0.487 56.660 56.100 0.121 0.000 1.054 233 R CB 0.382 30.721 30.300 0.064 0.000 0.954 233 R HN 0.146 nan 8.270 nan 0.000 0.465 234 R N 1.340 121.897 120.500 0.095 0.000 3.130 234 R HA 0.315 4.655 4.340 0.000 0.000 0.348 234 R C -0.562 175.799 176.300 0.103 0.000 1.241 234 R CA -0.131 56.021 56.100 0.086 0.000 1.141 234 R CB 0.752 31.088 30.300 0.061 0.000 1.453 234 R HN -0.076 nan 8.270 nan 0.000 0.590 235 R N 1.356 121.943 120.500 0.145 0.000 2.561 235 R HA 0.388 4.728 4.340 0.000 0.000 0.297 235 R C 0.359 176.730 176.300 0.119 0.000 0.969 235 R CA -0.799 55.397 56.100 0.159 0.000 0.879 235 R CB 2.109 32.576 30.300 0.279 0.000 1.178 235 R HN 0.206 nan 8.270 nan 0.000 0.445 236 I N -0.688 119.925 120.570 0.072 0.000 3.060 236 I HA 0.198 4.368 4.170 0.000 0.000 0.285 236 I C 1.321 177.430 176.117 -0.014 0.000 1.190 236 I CA 0.061 61.374 61.300 0.023 0.000 1.363 236 I CB 0.650 38.652 38.000 0.002 0.000 1.396 236 I HN 0.690 nan 8.210 nan 0.000 0.607 237 G N 3.324 112.091 108.800 -0.054 0.000 2.514 237 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 237 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 237 G C 0.490 175.329 174.900 -0.102 0.000 1.198 237 G CA 1.177 46.215 45.100 -0.103 0.000 0.780 237 G HN 1.023 nan 8.290 nan 0.000 0.565 238 N N -1.772 116.884 118.700 -0.074 0.000 2.823 238 N HA 0.193 4.933 4.740 0.000 0.000 0.251 238 N C 0.040 175.517 175.510 -0.055 0.000 1.392 238 N CA -0.723 52.285 53.050 -0.069 0.000 0.864 238 N CB 0.946 39.386 38.487 -0.079 0.000 1.481 238 N HN 0.002 nan 8.380 nan 0.000 0.508 239 L N -0.177 121.015 121.223 -0.050 0.000 2.591 239 L HA 0.336 4.676 4.340 0.000 0.000 0.228 239 L C 1.022 177.864 176.870 -0.047 0.000 1.133 239 L CA 0.548 55.360 54.840 -0.047 0.000 0.880 239 L CB -0.705 41.331 42.059 -0.038 0.000 1.033 239 L HN 0.929 nan 8.230 nan 0.000 0.450 240 G N -0.381 108.393 108.800 -0.044 0.000 2.361 240 G HA2 0.087 4.047 3.960 0.000 0.000 0.305 240 G HA3 0.087 4.047 3.960 0.000 0.000 0.305 240 G C -3.030 171.862 174.900 -0.012 0.000 1.367 240 G CA -0.951 44.132 45.100 -0.029 0.000 0.951 240 G HN -0.208 nan 8.290 nan 0.000 0.615 241 P HA 0.126 nan 4.420 nan 0.000 0.277 241 P C 0.471 177.843 177.300 0.120 0.000 1.276 241 P CA -0.427 62.711 63.100 0.064 0.000 0.788 241 P CB 0.813 32.553 31.700 0.066 0.000 1.114 242 W N 0.560 121.846 121.300 -0.024 0.000 2.358 242 W HA -0.043 4.617 4.660 0.000 0.000 0.303 242 W C -0.295 176.214 176.519 -0.017 0.000 1.208 242 W CA 1.295 58.628 57.345 -0.020 0.000 1.274 242 W CB -0.428 29.021 29.460 -0.018 0.000 1.138 242 W HN 0.285 nan 8.180 nan 0.000 0.515 243 N N 0.437 119.310 118.700 0.288 0.000 2.260 243 N HA 0.209 4.949 4.740 0.000 0.000 0.293 243 N C -2.632 172.927 175.510 0.081 0.000 1.058 243 N CA -1.202 51.940 53.050 0.154 0.000 0.824 243 N CB 1.776 40.310 38.487 0.078 0.000 1.551 243 N HN -0.216 nan 8.380 nan 0.000 0.475 244 P HA 0.098 nan 4.420 nan 0.000 0.268 244 P C -0.227 177.116 177.300 0.073 0.000 1.204 244 P CA -0.073 63.061 63.100 0.056 0.000 0.768 244 P CB 0.545 32.263 31.700 0.029 0.000 0.842 245 S N 3.531 119.286 115.700 0.091 0.000 3.870 245 S HA 0.077 4.547 4.470 0.000 0.000 0.198 245 S C 0.695 175.320 174.600 0.042 0.000 1.336 245 S CA -0.305 57.948 58.200 0.089 0.000 1.049 245 S CB -1.002 62.270 63.200 0.119 0.000 1.412 245 S HN 0.507 nan 8.310 nan 0.000 0.448 246 R N -1.785 118.730 120.500 0.026 0.000 2.664 246 R HA 0.466 4.806 4.340 0.000 0.000 0.266 246 R C -1.877 174.423 176.300 -0.001 0.000 1.046 246 R CA -0.961 55.144 56.100 0.010 0.000 0.885 246 R CB 0.577 30.884 30.300 0.011 0.000 1.254 246 R HN -0.016 nan 8.270 nan 0.000 0.465 247 V N 2.704 122.613 119.914 -0.009 0.000 2.432 247 V HA 0.319 4.439 4.120 0.000 0.000 0.271 247 V C 0.685 176.765 176.094 -0.022 0.000 1.046 247 V CA -0.469 61.819 62.300 -0.020 0.000 0.945 247 V CB 0.965 32.774 31.823 -0.023 0.000 0.992 247 V HN 0.565 nan 8.190 nan 0.000 0.471 248 R N 2.621 123.102 120.500 -0.032 0.000 2.582 248 R HA 0.154 4.494 4.340 0.000 0.000 0.271 248 R C 1.464 177.733 176.300 -0.053 0.000 1.078 248 R CA 0.332 56.410 56.100 -0.036 0.000 1.127 248 R CB 0.790 31.065 30.300 -0.041 0.000 1.038 248 R HN 0.891 nan 8.270 nan 0.000 0.500 249 S N -0.441 115.233 115.700 -0.044 0.000 2.555 249 S HA -0.112 4.358 4.470 0.000 0.000 0.230 249 S C 1.544 176.082 174.600 -0.103 0.000 0.978 249 S CA 1.165 59.335 58.200 -0.050 0.000 0.934 249 S CB -0.232 62.959 63.200 -0.016 0.000 0.766 249 S HN 0.802 nan 8.310 nan 0.000 0.533 250 T N 0.156 114.639 114.554 -0.118 0.000 3.113 250 T HA 0.182 4.532 4.350 0.000 0.000 0.256 250 T C 0.705 175.238 174.700 -0.279 0.000 1.131 250 T CA 0.245 62.239 62.100 -0.177 0.000 1.074 250 T CB -0.826 67.973 68.868 -0.115 0.000 0.944 250 T HN 0.541 nan 8.240 nan 0.000 0.516 251 V N 1.251 121.021 119.914 -0.240 0.000 2.530 251 V HA 0.472 4.592 4.120 0.000 0.000 0.282 251 V C -2.508 173.336 176.094 -0.416 0.000 1.048 251 V CA -2.638 59.504 62.300 -0.264 0.000 0.997 251 V CB 0.541 32.272 31.823 -0.154 0.000 0.987 251 V HN 0.096 nan 8.190 nan 0.000 0.477 252 P HA 0.219 nan 4.420 nan 0.000 0.266 252 P C -0.737 176.389 177.300 -0.291 0.000 1.215 252 P CA 0.322 62.934 63.100 -0.814 0.000 0.763 252 P CB 0.583 31.965 31.700 -0.530 0.000 0.806 253 Q N 0.510 120.237 119.800 -0.122 0.000 2.605 253 Q HA 0.267 4.607 4.340 0.000 0.000 0.296 253 Q C -0.228 175.932 176.000 0.266 0.000 1.056 253 Q CA -1.021 54.836 55.803 0.090 0.000 0.778 253 Q CB 1.740 30.505 28.738 0.045 0.000 1.497 253 Q HN 0.473 nan 8.270 nan 0.000 0.443 254 Q N 0.343 120.250 119.800 0.178 0.000 2.454 254 Q HA 0.462 4.802 4.340 0.000 0.000 0.247 254 Q C -0.445 175.647 176.000 0.154 0.000 1.028 254 Q CA 0.869 56.767 55.803 0.159 0.000 0.910 254 Q CB 0.721 29.518 28.738 0.098 0.000 1.276 254 Q HN 0.785 nan 8.270 nan 0.000 0.489 255 G N 1.508 110.379 108.800 0.118 0.000 2.343 255 G HA2 -0.037 3.923 3.960 0.000 0.000 0.289 255 G HA3 -0.037 3.923 3.960 0.000 0.000 0.289 255 G C -1.501 173.444 174.900 0.076 0.000 1.295 255 G CA -0.868 44.294 45.100 0.103 0.000 0.869 255 G HN 0.534 nan 8.290 nan 0.000 0.522 256 Q N 1.033 120.881 119.800 0.079 0.000 2.263 256 Q HA 0.373 4.713 4.340 0.000 0.000 0.289 256 Q C 0.304 176.357 176.000 0.088 0.000 1.061 256 Q CA 1.016 56.852 55.803 0.055 0.000 0.927 256 Q CB 0.456 29.230 28.738 0.060 0.000 1.154 256 Q HN 0.919 nan 8.270 nan 0.000 0.378 257 T N -0.085 114.487 114.554 0.029 0.000 2.841 257 T HA 0.748 5.098 4.350 0.000 0.000 0.285 257 T C 0.130 174.821 174.700 -0.015 0.000 0.991 257 T CA -0.008 62.131 62.100 0.065 0.000 0.966 257 T CB 1.755 70.612 68.868 -0.018 0.000 0.962 257 T HN 0.806 nan 8.240 nan 0.000 0.438 258 G N 1.772 110.562 108.800 -0.016 0.000 2.655 258 G HA2 0.207 4.167 3.960 0.000 0.000 0.680 258 G HA3 0.207 4.167 3.960 0.000 0.000 0.680 258 G C -0.387 174.278 174.900 -0.392 0.000 1.302 258 G CA -0.133 44.896 45.100 -0.118 0.000 0.872 258 G HN 1.977 nan 8.290 nan 0.000 0.540 259 Y N -0.038 120.071 120.300 -0.318 0.000 3.168 259 Y HA -0.222 4.328 4.550 0.000 0.000 0.207 259 Y C 0.579 176.257 175.900 -0.370 0.000 1.280 259 Y CA 1.879 59.806 58.100 -0.287 0.000 1.235 259 Y CB -1.700 36.615 38.460 -0.241 0.000 1.370 259 Y HN 0.915 nan 8.280 nan 0.000 0.537 260 H N -0.649 118.348 119.070 -0.122 0.000 2.670 260 H HA 0.489 5.045 4.556 0.000 0.000 0.361 260 H C -0.142 175.087 175.328 -0.165 0.000 1.169 260 H CA -0.630 55.350 56.048 -0.114 0.000 1.198 260 H CB 1.085 30.816 29.762 -0.052 0.000 1.700 260 H HN 0.367 nan 8.280 nan 0.000 0.542 261 Q N 1.970 121.770 119.800 0.001 0.000 2.261 261 Q HA 0.317 4.657 4.340 0.000 0.000 0.252 261 Q C -0.766 175.228 176.000 -0.009 0.000 0.915 261 Q CA -0.726 55.031 55.803 -0.075 0.000 0.915 261 Q CB 0.611 29.287 28.738 -0.105 0.000 1.204 261 Q HN 0.462 nan 8.270 nan 0.000 0.421 262 R N 2.426 122.898 120.500 -0.048 0.000 2.621 262 R HA 0.401 4.741 4.340 0.000 0.000 0.284 262 R C -1.361 174.915 176.300 -0.040 0.000 0.998 262 R CA -0.657 55.447 56.100 0.008 0.000 0.895 262 R CB 2.359 32.660 30.300 0.002 0.000 1.195 262 R HN 0.643 nan 8.270 nan 0.000 0.450 263 T N 1.955 116.514 114.554 0.008 0.000 2.893 263 T HA 0.218 4.568 4.350 0.000 0.000 0.324 263 T C -0.275 174.452 174.700 0.046 0.000 1.082 263 T CA -0.421 61.686 62.100 0.011 0.000 0.983 263 T CB 0.789 69.678 68.868 0.036 0.000 1.005 263 T HN 0.342 nan 8.240 nan 0.000 0.475 264 E N 3.430 123.647 120.200 0.028 0.000 2.105 264 E HA 0.313 4.663 4.350 0.000 0.000 0.285 264 E C -0.293 176.337 176.600 0.049 0.000 1.055 264 E CA -0.690 55.729 56.400 0.033 0.000 0.843 264 E CB 0.391 30.095 29.700 0.008 0.000 1.067 264 E HN 0.320 nan 8.360 nan 0.000 0.398 265 L N 3.680 124.931 121.223 0.046 0.000 2.476 265 L HA 0.033 4.373 4.340 0.000 0.000 0.264 265 L C 0.496 177.389 176.870 0.038 0.000 1.224 265 L CA 0.194 55.059 54.840 0.042 0.000 0.821 265 L CB 0.128 42.198 42.059 0.019 0.000 1.101 265 L HN 0.608 nan 8.230 nan 0.000 0.488 266 N N 0.717 119.439 118.700 0.037 0.000 2.696 266 N HA -0.205 4.535 4.740 0.000 0.000 0.271 266 N C -0.755 174.826 175.510 0.117 0.000 0.997 266 N CA 0.739 53.800 53.050 0.018 0.000 0.801 266 N CB -0.858 37.523 38.487 -0.178 0.000 0.913 266 N HN 0.402 nan 8.380 nan 0.000 0.557 267 K N 1.226 121.747 120.400 0.202 0.000 2.253 267 K HA 0.197 4.517 4.320 0.000 0.000 0.277 267 K C 0.801 177.589 176.600 0.314 0.000 1.053 267 K CA -0.417 56.000 56.287 0.217 0.000 0.892 267 K CB 1.695 34.289 32.500 0.157 0.000 1.102 267 K HN 0.274 nan 8.250 nan 0.000 0.469 268 R N 3.582 124.285 120.500 0.339 0.000 2.438 268 R HA 0.168 4.508 4.340 0.000 0.000 0.287 268 R C -0.321 176.005 176.300 0.043 0.000 1.077 268 R CA -0.347 55.845 56.100 0.153 0.000 1.034 268 R CB 0.398 30.762 30.300 0.107 0.000 0.993 268 R HN 0.488 nan 8.270 nan 0.000 0.459 269 L N 6.677 127.877 121.223 -0.040 0.000 2.295 269 L HA 0.132 4.472 4.340 0.000 0.000 0.288 269 L C 1.201 178.039 176.870 -0.053 0.000 1.079 269 L CA -0.554 54.257 54.840 -0.047 0.000 0.830 269 L CB 1.012 43.019 42.059 -0.086 0.000 1.200 269 L HN 0.698 nan 8.230 nan 0.000 0.438 270 I N 1.198 121.758 120.570 -0.017 0.000 2.500 270 I HA 0.023 4.193 4.170 0.000 0.000 0.252 270 I C 0.455 176.570 176.117 -0.004 0.000 1.142 270 I CA 1.159 62.456 61.300 -0.006 0.000 1.451 270 I CB -0.572 37.441 38.000 0.021 0.000 1.093 270 I HN 0.683 nan 8.210 nan 0.000 0.430 271 D N -0.548 119.853 120.400 0.000 0.000 2.746 271 D HA 0.300 4.940 4.640 0.000 0.000 0.211 271 D C -1.163 175.115 176.300 -0.036 0.000 1.242 271 D CA -0.327 53.672 54.000 -0.001 0.000 0.790 271 D CB 1.208 42.043 40.800 0.059 0.000 1.744 271 D HN -0.069 nan 8.370 nan 0.000 0.520 272 I N 3.325 123.815 120.570 -0.133 0.000 2.359 272 I HA 0.716 4.886 4.170 0.000 0.000 0.284 272 I C 0.933 176.823 176.117 -0.379 0.000 1.018 272 I CA -0.393 60.752 61.300 -0.258 0.000 1.173 272 I CB 1.404 39.265 38.000 -0.231 0.000 1.326 272 I HN 0.423 nan 8.210 nan 0.000 0.462 273 G N 4.845 113.169 108.800 -0.793 0.000 3.166 273 G HA2 0.705 4.665 3.960 0.000 0.000 0.267 273 G HA3 0.705 4.665 3.960 0.000 0.000 0.267 273 G C -1.514 172.868 174.900 -0.863 0.000 1.256 273 G CA -0.296 44.329 45.100 -0.791 0.000 0.859 273 G HN 0.546 nan 8.290 nan 0.000 0.590 274 E N -2.003 117.900 120.200 -0.496 0.000 2.380 274 E HA 0.509 4.859 4.350 0.000 0.000 0.281 274 E C -0.065 176.592 176.600 0.095 0.000 0.999 274 E CA 0.186 56.495 56.400 -0.153 0.000 0.800 274 E CB 1.440 31.081 29.700 -0.098 0.000 1.228 274 E HN 1.847 nan 8.360 nan 0.000 0.436 275 G N 2.988 111.903 108.800 0.192 0.000 2.395 275 G HA2 -0.062 3.898 3.960 0.000 0.000 0.201 275 G HA3 -0.062 3.898 3.960 0.000 0.000 0.201 275 G C -0.797 174.226 174.900 0.205 0.000 1.206 275 G CA 0.215 45.418 45.100 0.172 0.000 1.210 275 G HN 0.823 nan 8.290 nan 0.000 0.557 276 D N -0.565 119.922 120.400 0.144 0.000 2.712 276 D HA 0.365 5.005 4.640 0.000 0.000 0.300 276 D C 0.961 177.269 176.300 0.013 0.000 1.521 276 D CA 0.391 54.437 54.000 0.076 0.000 0.790 276 D CB 0.336 41.174 40.800 0.063 0.000 1.155 276 D HN 0.351 nan 8.370 nan 0.000 0.456 277 E N 1.402 121.619 120.200 0.027 0.000 2.058 277 E HA -0.085 4.265 4.350 0.000 0.000 0.194 277 E C -0.590 175.931 176.600 -0.132 0.000 0.997 277 E CA 1.773 58.157 56.400 -0.026 0.000 0.801 277 E CB -1.004 28.721 29.700 0.041 0.000 0.746 277 E HN 0.391 nan 8.360 nan 0.000 0.450 278 P HA -0.016 nan 4.420 nan 0.000 0.231 278 P C -0.081 177.183 177.300 -0.060 0.000 1.168 278 P CA 0.684 63.638 63.100 -0.243 0.000 0.779 278 P CB 0.084 31.488 31.700 -0.492 0.000 0.844 279 T N 0.942 115.491 114.554 -0.008 0.000 2.856 279 T HA 0.123 4.473 4.350 0.000 0.000 0.329 279 T C 0.482 175.040 174.700 -0.237 0.000 1.094 279 T CA 0.334 62.458 62.100 0.039 0.000 1.112 279 T CB 0.496 69.398 68.868 0.057 0.000 1.009 279 T HN -0.206 nan 8.240 nan 0.000 0.550 280 V N 2.211 121.807 119.914 -0.529 0.000 2.715 280 V HA 0.269 4.389 4.120 0.000 0.000 0.310 280 V C 0.067 175.985 176.094 -0.294 0.000 1.054 280 V CA -1.126 60.879 62.300 -0.493 0.000 0.928 280 V CB 1.982 33.332 31.823 -0.789 0.000 1.007 280 V HN 0.820 nan 8.190 nan 0.000 0.437 281 D N 2.388 122.676 120.400 -0.188 0.000 2.472 281 D HA 0.314 4.954 4.640 0.000 0.000 0.237 281 D C 1.276 177.513 176.300 -0.104 0.000 1.141 281 D CA 1.629 55.562 54.000 -0.112 0.000 0.875 281 D CB 1.098 41.854 40.800 -0.074 0.000 1.192 281 D HN 1.010 nan 8.370 nan 0.000 0.450 282 G N 1.015 109.776 108.800 -0.065 0.000 2.328 282 G HA2 -0.115 3.845 3.960 0.000 0.000 0.256 282 G HA3 -0.115 3.845 3.960 0.000 0.000 0.256 282 G C 0.693 175.571 174.900 -0.036 0.000 1.014 282 G CA 0.382 45.456 45.100 -0.043 0.000 0.620 282 G HN 1.455 nan 8.290 nan 0.000 0.530 283 G N -1.467 107.288 108.800 -0.075 0.000 2.650 283 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 283 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 283 G C -0.297 174.581 174.900 -0.036 0.000 1.205 283 G CA -0.149 44.935 45.100 -0.028 0.000 0.781 283 G HN 1.219 nan 8.290 nan 0.000 0.648 284 F N 0.336 120.340 119.950 0.090 0.000 2.578 284 F HA 0.305 4.833 4.527 0.000 0.000 0.381 284 F C 1.668 177.533 175.800 0.109 0.000 1.069 284 F CA 0.083 58.143 58.000 0.100 0.000 1.231 284 F CB 0.859 39.950 39.000 0.151 0.000 1.086 284 F HN 0.359 nan 8.300 nan 0.000 0.564 285 V N 5.991 126.026 119.914 0.202 0.000 2.509 285 V HA -0.118 4.002 4.120 0.000 0.000 0.297 285 V C 0.819 177.016 176.094 0.172 0.000 1.014 285 V CA 0.141 62.526 62.300 0.142 0.000 1.127 285 V CB -0.283 31.594 31.823 0.089 0.000 0.925 285 V HN 0.980 nan 8.190 nan 0.000 0.480 286 N N 2.356 121.138 118.700 0.137 0.000 2.878 286 N HA -0.250 4.490 4.740 0.000 0.000 0.247 286 N C 0.134 175.757 175.510 0.188 0.000 1.021 286 N CA 1.799 54.924 53.050 0.125 0.000 0.873 286 N CB -0.913 37.636 38.487 0.103 0.000 1.128 286 N HN 0.867 nan 8.380 nan 0.000 0.571 287 Y N -0.258 120.092 120.300 0.083 0.000 2.972 287 Y HA 0.530 5.080 4.550 0.000 0.000 0.211 287 Y C 1.453 177.396 175.900 0.073 0.000 0.969 287 Y CA 1.898 60.039 58.100 0.069 0.000 1.574 287 Y CB 0.291 38.796 38.460 0.076 0.000 1.364 287 Y HN 0.150 nan 8.280 nan 0.000 0.467 288 G N 0.282 109.147 108.800 0.108 0.000 2.332 288 G HA2 0.133 4.093 3.960 0.000 0.000 0.265 288 G HA3 0.133 4.093 3.960 0.000 0.000 0.265 288 G C -1.674 173.355 174.900 0.215 0.000 1.329 288 G CA -0.846 44.251 45.100 -0.004 0.000 0.949 288 G HN 0.169 nan 8.290 nan 0.000 0.476 289 E N -0.871 119.401 120.200 0.119 0.000 2.231 289 E HA 0.567 4.917 4.350 0.000 0.000 0.277 289 E C -0.635 176.091 176.600 0.210 0.000 0.999 289 E CA -0.747 55.769 56.400 0.193 0.000 0.827 289 E CB 2.713 32.469 29.700 0.092 0.000 1.101 289 E HN 0.309 nan 8.360 nan 0.000 0.393 290 V N 2.237 122.316 119.914 0.275 0.000 2.472 290 V HA 0.269 4.389 4.120 0.000 0.000 0.290 290 V C -0.603 175.582 176.094 0.151 0.000 1.037 290 V CA -0.215 62.215 62.300 0.217 0.000 0.908 290 V CB 1.576 33.519 31.823 0.200 0.000 0.985 290 V HN 0.727 nan 8.190 nan 0.000 0.454 291 D N 2.782 123.268 120.400 0.144 0.000 2.881 291 D HA 0.523 5.163 4.640 0.000 0.000 0.238 291 D C -0.189 176.188 176.300 0.128 0.000 1.368 291 D CA 0.734 54.811 54.000 0.128 0.000 0.871 291 D CB 0.478 41.331 40.800 0.089 0.000 1.516 291 D HN 0.870 nan 8.370 nan 0.000 0.544 292 G N 1.286 110.189 108.800 0.172 0.000 2.356 292 G HA2 0.343 4.303 3.960 0.000 0.000 0.281 292 G HA3 0.343 4.303 3.960 0.000 0.000 0.281 292 G C -2.993 171.994 174.900 0.145 0.000 1.246 292 G CA -0.748 44.431 45.100 0.131 0.000 0.889 292 G HN 0.064 nan 8.290 nan 0.000 0.486 293 P HA 0.410 nan 4.420 nan 0.000 0.267 293 P C -1.189 176.158 177.300 0.079 0.000 1.209 293 P CA 0.464 63.561 63.100 -0.004 0.000 0.763 293 P CB 0.071 31.776 31.700 0.007 0.000 0.816 294 Y N 0.013 120.312 120.300 -0.002 0.000 2.644 294 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 294 Y C -1.079 174.783 175.900 -0.063 0.000 1.119 294 Y CA -1.217 56.877 58.100 -0.011 0.000 1.060 294 Y CB 0.720 39.179 38.460 -0.000 0.000 1.294 294 Y HN 0.132 nan 8.280 nan 0.000 0.472 295 T N 2.914 117.614 114.554 0.243 0.000 2.916 295 T HA 0.510 4.860 4.350 0.000 0.000 0.298 295 T C -1.155 173.639 174.700 0.157 0.000 1.031 295 T CA -0.631 61.513 62.100 0.073 0.000 0.993 295 T CB 1.231 69.973 68.868 -0.211 0.000 1.045 295 T HN 0.669 nan 8.240 nan 0.000 0.454 296 L N 3.140 124.442 121.223 0.132 0.000 2.272 296 L HA 0.509 4.849 4.340 0.000 0.000 0.284 296 L C -0.285 176.620 176.870 0.059 0.000 1.045 296 L CA -0.920 53.973 54.840 0.088 0.000 0.842 296 L CB 1.005 43.117 42.059 0.087 0.000 1.224 296 L HN 0.350 nan 8.230 nan 0.000 0.430 297 V N 3.600 123.562 119.914 0.079 0.000 2.546 297 V HA 0.143 4.263 4.120 0.000 0.000 0.284 297 V C 0.570 176.710 176.094 0.075 0.000 1.050 297 V CA -0.671 61.688 62.300 0.098 0.000 0.981 297 V CB 1.671 33.587 31.823 0.155 0.000 0.990 297 V HN 0.625 nan 8.190 nan 0.000 0.474 298 K N 3.714 124.163 120.400 0.081 0.000 2.412 298 K HA 0.439 4.759 4.320 0.000 0.000 0.284 298 K C 0.794 177.437 176.600 0.072 0.000 1.046 298 K CA 1.031 57.365 56.287 0.077 0.000 0.999 298 K CB -0.044 32.513 32.500 0.095 0.000 0.941 298 K HN 1.067 nan 8.250 nan 0.000 0.474 299 G N 2.689 111.524 108.800 0.058 0.000 2.512 299 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 299 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 299 G C -0.571 174.348 174.900 0.033 0.000 1.246 299 G CA -0.099 45.028 45.100 0.046 0.000 0.919 299 G HN 0.848 nan 8.290 nan 0.000 0.577 300 S N -1.321 114.391 115.700 0.021 0.000 2.687 300 S HA 0.795 5.265 4.470 0.000 0.000 0.283 300 S C -0.434 174.161 174.600 -0.009 0.000 1.170 300 S CA -0.138 58.064 58.200 0.003 0.000 1.008 300 S CB 2.293 65.490 63.200 -0.004 0.000 1.026 300 S HN 1.653 nan 8.310 nan 0.000 0.541 301 V N 2.606 122.501 119.914 -0.031 0.000 2.623 301 V HA 0.461 4.581 4.120 0.000 0.000 0.304 301 V C -2.333 173.717 176.094 -0.073 0.000 1.054 301 V CA -1.825 60.439 62.300 -0.060 0.000 0.882 301 V CB 1.916 33.691 31.823 -0.080 0.000 1.002 301 V HN 0.907 nan 8.190 nan 0.000 0.424 302 P HA 0.279 nan 4.420 nan 0.000 0.267 302 P C 0.262 177.506 177.300 -0.093 0.000 1.201 302 P CA 1.123 64.172 63.100 -0.085 0.000 0.775 302 P CB 0.547 32.192 31.700 -0.093 0.000 0.854 303 G N 1.497 110.251 108.800 -0.076 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 -3.128 171.749 174.900 -0.039 0.000 1.301 303 G CA -0.626 44.436 45.100 -0.063 0.000 0.816 303 G HN 0.616 nan 8.290 nan 0.000 0.595 304 P HA 0.377 nan 4.420 nan 0.000 0.284 304 P C -0.691 176.609 177.300 -0.001 0.000 1.292 304 P CA -0.578 62.524 63.100 0.003 0.000 0.800 304 P CB 0.855 32.574 31.700 0.030 0.000 1.188 305 D N 0.633 121.037 120.400 0.006 0.000 2.414 305 D HA 0.042 4.682 4.640 0.000 0.000 0.242 305 D C 0.807 177.166 176.300 0.098 0.000 1.129 305 D CA 0.468 54.461 54.000 -0.013 0.000 0.885 305 D CB 0.369 41.176 40.800 0.012 0.000 1.198 305 D HN 0.440 nan 8.370 nan 0.000 0.437 306 K N -0.518 119.967 120.400 0.142 0.000 3.595 306 K HA -0.177 4.143 4.320 0.000 0.000 0.264 306 K C 0.670 177.429 176.600 0.265 0.000 1.163 306 K CA 0.572 57.020 56.287 0.268 0.000 1.011 306 K CB -0.712 31.912 32.500 0.207 0.000 1.297 306 K HN 0.370 nan 8.250 nan 0.000 0.520 307 R N 1.841 122.433 120.500 0.152 0.000 2.490 307 R HA 0.223 4.563 4.340 0.000 0.000 0.280 307 R C -0.242 176.098 176.300 0.066 0.000 1.077 307 R CA -0.436 55.734 56.100 0.116 0.000 1.065 307 R CB 0.440 30.752 30.300 0.021 0.000 1.003 307 R HN 0.109 nan 8.270 nan 0.000 0.470 308 L N 5.645 126.864 121.223 -0.008 0.000 2.455 308 L HA 0.171 4.511 4.340 0.000 0.000 0.272 308 L C -0.724 175.972 176.870 -0.290 0.000 1.174 308 L CA 0.215 54.859 54.840 -0.327 0.000 0.869 308 L CB 1.020 42.910 42.059 -0.282 0.000 1.130 308 L HN 0.387 nan 8.230 nan 0.000 0.474 309 V N 3.832 123.531 119.914 -0.358 0.000 2.769 309 V HA 0.754 4.874 4.120 0.000 0.000 0.312 309 V C -0.367 175.474 176.094 -0.422 0.000 1.061 309 V CA -0.931 61.144 62.300 -0.375 0.000 0.931 309 V CB 1.893 33.481 31.823 -0.392 0.000 1.010 309 V HN 0.836 nan 8.190 nan 0.000 0.433 310 R N 2.734 122.978 120.500 -0.427 0.000 2.664 310 R HA 0.684 5.024 4.340 0.000 0.000 0.286 310 R C -1.604 174.585 176.300 -0.186 0.000 0.967 310 R CA -0.387 55.583 56.100 -0.218 0.000 0.933 310 R CB 2.184 32.380 30.300 -0.173 0.000 1.146 310 R HN 0.724 nan 8.270 nan 0.000 0.468 311 F N 0.795 120.933 119.950 0.312 0.000 2.507 311 F HA 0.569 5.096 4.527 0.000 0.000 0.327 311 F C 0.622 176.672 175.800 0.416 0.000 1.068 311 F CA -0.760 57.390 58.000 0.250 0.000 0.965 311 F CB 1.595 40.515 39.000 -0.133 0.000 1.192 311 F HN 0.158 nan 8.300 nan 0.000 0.476 312 R N 2.428 123.227 120.500 0.499 0.000 2.522 312 R HA 0.324 4.664 4.340 0.000 0.000 0.273 312 R C -3.399 173.113 176.300 0.355 0.000 1.133 312 R CA -1.864 54.386 56.100 0.250 0.000 0.969 312 R CB 2.239 32.124 30.300 -0.691 0.000 1.235 312 R HN 0.239 nan 8.270 nan 0.000 0.433 313 P HA -0.048 nan 4.420 nan 0.000 0.258 313 P C -0.501 176.882 177.300 0.138 0.000 1.172 313 P CA 0.462 63.684 63.100 0.203 0.000 0.762 313 P CB 0.515 32.189 31.700 -0.042 0.000 0.764 314 A N 4.142 127.070 122.820 0.181 0.000 2.592 314 A HA -0.032 4.288 4.320 0.000 0.000 0.250 314 A C 1.460 179.078 177.584 0.057 0.000 1.017 314 A CA 0.441 52.550 52.037 0.119 0.000 0.794 314 A CB -0.526 18.569 19.000 0.159 0.000 0.917 314 A HN 0.582 nan 8.150 nan 0.000 0.515 315 V N 1.012 120.936 119.914 0.017 0.000 3.573 315 V HA 0.209 4.329 4.120 0.000 0.000 0.270 315 V C 0.808 176.904 176.094 0.002 0.000 1.221 315 V CA 1.144 63.444 62.300 0.001 0.000 1.163 315 V CB -1.248 30.558 31.823 -0.028 0.000 0.847 315 V HN 1.005 nan 8.190 nan 0.000 0.468 316 R N -0.874 119.629 120.500 0.004 0.000 2.994 316 R HA 0.486 4.826 4.340 0.000 0.000 0.219 316 R C -3.409 172.878 176.300 -0.022 0.000 1.645 316 R CA -1.092 55.004 56.100 -0.007 0.000 1.362 316 R CB -0.215 30.076 30.300 -0.015 0.000 1.572 316 R HN 0.249 nan 8.270 nan 0.000 0.659 317 P HA 0.275 nan 4.420 nan 0.000 0.276 317 P C -0.253 176.998 177.300 -0.082 0.000 1.244 317 P CA -0.620 62.441 63.100 -0.065 0.000 0.801 317 P CB 0.852 32.568 31.700 0.026 0.000 1.006 318 N N -0.172 118.435 118.700 -0.155 0.000 2.454 318 N HA 0.053 4.793 4.740 0.000 0.000 0.177 318 N C -0.208 175.260 175.510 -0.071 0.000 1.049 318 N CA 0.858 53.847 53.050 -0.102 0.000 0.887 318 N CB 0.224 38.642 38.487 -0.115 0.000 1.095 318 N HN 0.467 nan 8.380 nan 0.000 0.446 319 D N 0.486 120.825 120.400 -0.102 0.000 2.374 319 D HA 0.173 4.813 4.640 0.000 0.000 0.239 319 D C -0.170 176.224 176.300 0.157 0.000 0.991 319 D CA -0.399 53.619 54.000 0.029 0.000 0.960 319 D CB 1.664 42.499 40.800 0.059 0.000 1.284 319 D HN -0.163 nan 8.370 nan 0.000 0.512 320 Q N 0.770 120.658 119.800 0.146 0.000 2.340 320 Q HA 0.298 4.638 4.340 0.000 0.000 0.249 320 Q C -2.474 173.626 176.000 0.166 0.000 0.957 320 Q CA -1.078 54.805 55.803 0.133 0.000 0.882 320 Q CB 0.664 29.447 28.738 0.076 0.000 1.235 320 Q HN 0.020 nan 8.270 nan 0.000 0.439 321 P HA 0.153 nan 4.420 nan 0.000 0.268 321 P C -1.251 176.047 177.300 -0.004 0.000 1.205 321 P CA 0.154 63.266 63.100 0.019 0.000 0.771 321 P CB 0.611 32.312 31.700 0.002 0.000 0.858 322 R N 2.416 122.884 120.500 -0.054 0.000 2.547 322 R HA 0.310 4.650 4.340 0.000 0.000 0.280 322 R C -0.286 175.976 176.300 -0.063 0.000 1.630 322 R CA -0.382 55.698 56.100 -0.034 0.000 1.470 322 R CB 0.257 30.550 30.300 -0.011 0.000 1.178 322 R HN 0.426 nan 8.270 nan 0.000 0.591 323 L N 1.489 122.681 121.223 -0.052 0.000 2.492 323 L HA 0.046 4.386 4.340 0.000 0.000 0.280 323 L C 0.087 176.932 176.870 -0.042 0.000 1.240 323 L CA 0.091 54.899 54.840 -0.054 0.000 0.831 323 L CB 0.170 42.205 42.059 -0.041 0.000 1.100 323 L HN 0.628 nan 8.230 nan 0.000 0.505 324 D N 0.165 120.539 120.400 -0.043 0.000 3.061 324 D HA -0.143 4.497 4.640 0.000 0.000 0.203 324 D C -2.336 173.951 176.300 -0.023 0.000 1.245 324 D CA 0.051 54.031 54.000 -0.033 0.000 0.812 324 D CB -0.952 39.831 40.800 -0.028 0.000 0.857 324 D HN 0.326 nan 8.370 nan 0.000 0.387 325 P HA 0.051 nan 4.420 nan 0.000 0.272 325 P C -0.199 177.103 177.300 0.002 0.000 1.230 325 P CA -0.293 62.801 63.100 -0.009 0.000 0.788 325 P CB 0.633 32.327 31.700 -0.009 0.000 0.949 326 E N 1.047 121.254 120.200 0.011 0.000 2.130 326 E HA 0.250 4.600 4.350 0.000 0.000 0.284 326 E C -1.142 175.476 176.600 0.029 0.000 1.018 326 E CA -0.541 55.870 56.400 0.018 0.000 0.817 326 E CB 0.444 30.155 29.700 0.019 0.000 1.078 326 E HN 0.073 nan 8.360 nan 0.000 0.396 327 V N 6.818 126.751 119.914 0.032 0.000 2.348 327 V HA 0.203 4.323 4.120 0.000 0.000 0.270 327 V C 1.168 177.298 176.094 0.059 0.000 1.037 327 V CA -0.258 62.068 62.300 0.042 0.000 0.872 327 V CB 1.032 32.874 31.823 0.031 0.000 1.002 327 V HN 0.758 nan 8.190 nan 0.000 0.464 328 R N 2.941 123.491 120.500 0.083 0.000 2.246 328 R HA 0.146 4.486 4.340 0.000 0.000 0.199 328 R C -0.290 176.126 176.300 0.195 0.000 0.984 328 R CA 0.576 56.740 56.100 0.108 0.000 1.015 328 R CB 0.407 30.762 30.300 0.091 0.000 0.930 328 R HN 0.650 nan 8.270 nan 0.000 0.475 329 Y N -1.163 119.146 120.300 0.014 0.000 2.592 329 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 329 Y C -1.818 174.072 175.900 -0.016 0.000 1.136 329 Y CA -1.397 56.705 58.100 0.003 0.000 1.042 329 Y CB 1.645 40.112 38.460 0.012 0.000 1.325 329 Y HN -0.372 nan 8.280 nan 0.000 0.457 330 V N 4.004 123.351 119.914 -0.945 0.000 2.488 330 V HA 0.311 4.431 4.120 0.000 0.000 0.293 330 V C -0.282 175.113 176.094 -1.166 0.000 1.027 330 V CA -0.897 60.933 62.300 -0.783 0.000 0.862 330 V CB 1.514 33.114 31.823 -0.372 0.000 1.008 330 V HN 0.820 nan 8.190 nan 0.000 0.428 331 S N 3.759 118.820 115.700 -1.066 0.000 2.537 331 S HA 0.167 4.637 4.470 0.000 0.000 0.286 331 S C 0.946 175.281 174.600 -0.441 0.000 1.299 331 S CA 0.042 57.781 58.200 -0.767 0.000 1.067 331 S CB 0.133 62.756 63.200 -0.961 0.000 0.864 331 S HN 0.774 nan 8.310 nan 0.000 0.494 332 N N 2.490 121.034 118.700 -0.260 0.000 2.159 332 N HA 0.049 4.789 4.740 0.000 0.000 0.217 332 N C -0.205 175.221 175.510 -0.139 0.000 1.223 332 N CA -0.126 52.808 53.050 -0.192 0.000 0.896 332 N CB 0.461 38.870 38.487 -0.131 0.000 1.064 332 N HN 0.767 nan 8.380 nan 0.000 0.518 333 E N 1.867 122.012 120.200 -0.091 0.000 2.465 333 E HA -0.020 4.330 4.350 0.000 0.000 0.260 333 E C -0.026 176.526 176.600 -0.081 0.000 0.980 333 E CA 0.075 56.450 56.400 -0.042 0.000 0.927 333 E CB 0.622 30.338 29.700 0.027 0.000 0.934 333 E HN -0.029 nan 8.360 nan 0.000 0.459 334 S N 3.777 119.433 115.700 -0.072 0.000 2.599 334 S HA -0.090 4.380 4.470 0.000 0.000 0.303 334 S C 0.662 175.220 174.600 -0.071 0.000 1.267 334 S CA -0.174 57.973 58.200 -0.088 0.000 1.055 334 S CB 0.219 63.387 63.200 -0.054 0.000 0.790 334 S HN 0.582 nan 8.310 nan 0.000 0.500 335 N N 3.141 121.783 118.700 -0.097 0.000 2.449 335 N HA 0.073 4.813 4.740 0.000 0.000 0.191 335 N C -0.374 175.125 175.510 -0.018 0.000 1.161 335 N CA 0.382 53.401 53.050 -0.053 0.000 0.863 335 N CB 0.152 38.601 38.487 -0.064 0.000 0.980 335 N HN 0.659 nan 8.380 nan 0.000 0.458 336 Q N -0.026 119.762 119.800 -0.021 0.000 2.400 336 Q HA 0.619 4.959 4.340 0.000 0.000 0.255 336 Q C 0.182 176.180 176.000 -0.003 0.000 1.008 336 Q CA -0.646 55.153 55.803 -0.006 0.000 0.841 336 Q CB 1.642 30.375 28.738 -0.008 0.000 1.220 336 Q HN 0.189 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.802 108.800 0.003 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 45.103 45.100 0.005 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925