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 3ccs_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 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 1.246 121.044 119.800 -0.004 0.000 2.729 2 Q HA -0.106 4.234 4.340 0.000 0.000 0.184 2 Q C -2.251 173.747 176.000 -0.004 0.000 1.453 2 Q CA -0.055 55.745 55.803 -0.005 0.000 0.579 2 Q CB -0.436 28.297 28.738 -0.008 0.000 0.717 2 Q HN 0.158 nan 8.270 nan 0.000 0.316 3 P HA 0.052 nan 4.420 nan 0.000 0.265 3 P C -0.608 176.691 177.300 -0.002 0.000 1.187 3 P CA 0.003 63.103 63.100 -0.001 0.000 0.766 3 P CB 0.873 32.574 31.700 0.001 0.000 0.820 4 S N 2.462 118.161 115.700 -0.000 0.000 2.600 4 S HA 0.439 4.909 4.470 0.000 0.000 0.265 4 S C 0.208 174.809 174.600 0.002 0.000 1.325 4 S CA -0.308 57.892 58.200 -0.000 0.000 1.002 4 S CB 0.402 63.603 63.200 0.000 0.000 0.921 4 S HN 0.557 nan 8.310 nan 0.000 0.554 5 R N 0.930 121.431 120.500 0.002 0.000 2.736 5 R HA 0.289 4.629 4.340 0.000 0.000 0.250 5 R C -3.435 172.870 176.300 0.008 0.000 1.098 5 R CA -1.147 54.956 56.100 0.006 0.000 0.978 5 R CB 0.293 30.596 30.300 0.005 0.000 1.263 5 R HN 0.467 nan 8.270 nan 0.000 0.460 6 P HA 0.234 nan 4.420 nan 0.000 0.272 6 P C -0.947 176.366 177.300 0.020 0.000 1.223 6 P CA -0.505 62.605 63.100 0.018 0.000 0.784 6 P CB 0.487 32.202 31.700 0.025 0.000 0.923 7 R N 1.109 121.620 120.500 0.019 0.000 2.738 7 R HA 0.270 4.610 4.340 0.000 0.000 0.268 7 R C -0.207 176.121 176.300 0.046 0.000 1.062 7 R CA -0.175 55.934 56.100 0.015 0.000 1.158 7 R CB -0.133 30.164 30.300 -0.006 0.000 1.046 7 R HN 0.129 nan 8.270 nan 0.000 0.493 8 K N 1.758 122.186 120.400 0.047 0.000 2.349 8 K HA 0.348 4.668 4.320 0.000 0.000 0.289 8 K C 0.495 177.240 176.600 0.242 0.000 1.064 8 K CA 0.809 57.167 56.287 0.120 0.000 0.947 8 K CB 0.315 32.886 32.500 0.118 0.000 1.007 8 K HN 0.935 nan 8.250 nan 0.000 0.478 9 G N 1.523 110.488 108.800 0.274 0.000 2.781 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.683 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.683 9 G C -0.627 174.476 174.900 0.338 0.000 1.390 9 G CA -0.355 44.980 45.100 0.392 0.000 0.850 9 G HN 0.576 nan 8.290 nan 0.000 0.557 10 S N -0.844 115.066 115.700 0.349 0.000 2.525 10 S HA 0.596 5.066 4.470 0.000 0.000 0.290 10 S C 1.160 175.993 174.600 0.387 0.000 1.152 10 S CA -0.785 57.610 58.200 0.325 0.000 1.072 10 S CB 1.136 64.566 63.200 0.382 0.000 1.027 10 S HN 0.870 nan 8.310 nan 0.000 0.500 11 L N 4.829 126.195 121.223 0.237 0.000 2.558 11 L HA 0.285 4.625 4.340 0.000 0.000 0.225 11 L C 2.313 179.250 176.870 0.111 0.000 1.128 11 L CA 1.097 56.047 54.840 0.184 0.000 0.868 11 L CB -1.327 40.779 42.059 0.079 0.000 1.006 11 L HN 0.921 nan 8.230 nan 0.000 0.454 12 G N -1.804 107.025 108.800 0.048 0.000 2.650 12 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 12 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 12 G C 0.853 175.540 174.900 -0.353 0.000 1.136 12 G CA 0.031 45.014 45.100 -0.196 0.000 0.789 12 G HN 0.328 nan 8.290 nan 0.000 0.536 13 F N 1.207 121.156 119.950 -0.003 0.000 2.750 13 F HA 0.432 4.959 4.527 0.000 0.000 0.297 13 F C 1.347 177.099 175.800 -0.080 0.000 1.138 13 F CA -0.916 57.050 58.000 -0.057 0.000 1.346 13 F CB 0.695 39.641 39.000 -0.091 0.000 0.965 13 F HN 0.071 nan 8.300 nan 0.000 0.514 14 G N 0.799 109.655 108.800 0.094 0.000 2.461 14 G HA2 0.592 4.552 3.960 0.000 0.000 0.329 14 G HA3 0.592 4.552 3.960 0.000 0.000 0.329 14 G C -2.259 172.654 174.900 0.022 0.000 1.170 14 G CA -1.192 43.951 45.100 0.071 0.000 0.935 14 G HN -0.055 nan 8.290 nan 0.000 0.492 15 P HA 0.367 nan 4.420 nan 0.000 0.277 15 P C -0.617 176.665 177.300 -0.030 0.000 1.240 15 P CA -0.685 62.438 63.100 0.039 0.000 0.798 15 P CB 1.437 33.163 31.700 0.043 0.000 0.979 16 R N 1.436 121.915 120.500 -0.034 0.000 3.688 16 R HA 0.118 4.458 4.340 0.000 0.000 0.194 16 R C 0.694 176.946 176.300 -0.081 0.000 1.677 16 R CA 0.085 56.037 56.100 -0.247 0.000 1.351 16 R CB -0.596 29.579 30.300 -0.208 0.000 1.338 16 R HN 0.467 nan 8.270 nan 0.000 0.731 17 K N -0.378 120.000 120.400 -0.035 0.000 2.313 17 K HA 0.499 4.819 4.320 0.000 0.000 0.235 17 K C -0.474 176.275 176.600 0.248 0.000 1.035 17 K CA -1.058 55.298 56.287 0.116 0.000 0.868 17 K CB 1.457 34.003 32.500 0.076 0.000 1.232 17 K HN -0.000 nan 8.250 nan 0.000 0.459 18 R N 0.715 121.352 120.500 0.228 0.000 2.590 18 R HA 0.054 4.394 4.340 0.000 0.000 0.274 18 R C 0.108 176.540 176.300 0.220 0.000 1.061 18 R CA -0.165 56.113 56.100 0.298 0.000 1.081 18 R CB 0.896 31.347 30.300 0.251 0.000 0.984 18 R HN 0.589 nan 8.270 nan 0.000 0.448 19 S N 0.640 116.435 115.700 0.158 0.000 2.576 19 S HA 0.015 4.485 4.470 0.000 0.000 0.276 19 S C 1.124 175.756 174.600 0.054 0.000 1.339 19 S CA -0.487 57.714 58.200 0.001 0.000 1.039 19 S CB 1.121 64.184 63.200 -0.228 0.000 0.902 19 S HN 0.585 nan 8.310 nan 0.000 0.516 20 T N 3.331 117.901 114.554 0.026 0.000 2.668 20 T HA 0.013 4.363 4.350 0.000 0.000 0.262 20 T C 0.557 175.279 174.700 0.036 0.000 1.045 20 T CA 1.007 63.132 62.100 0.042 0.000 1.152 20 T CB -0.163 68.720 68.868 0.026 0.000 0.864 20 T HN 0.566 nan 8.240 nan 0.000 0.419 21 S N 0.870 116.567 115.700 -0.006 0.000 2.489 21 S HA 0.266 4.736 4.470 0.000 0.000 0.291 21 S C 0.878 175.438 174.600 -0.066 0.000 1.151 21 S CA -0.632 57.562 58.200 -0.010 0.000 1.082 21 S CB 2.137 65.328 63.200 -0.015 0.000 1.019 21 S HN 0.427 nan 8.310 nan 0.000 0.492 22 E N 2.033 122.217 120.200 -0.027 0.000 2.358 22 E HA -0.046 4.304 4.350 0.000 0.000 0.195 22 E C -0.218 176.323 176.600 -0.099 0.000 1.010 22 E CA 0.558 56.909 56.400 -0.082 0.000 0.856 22 E CB 0.267 30.006 29.700 0.065 0.000 0.795 22 E HN 0.506 nan 8.360 nan 0.000 0.504 23 T N 3.604 118.121 114.554 -0.061 0.000 2.729 23 T HA 0.217 4.567 4.350 0.000 0.000 0.296 23 T C -2.494 172.131 174.700 -0.125 0.000 0.928 23 T CA -1.412 60.643 62.100 -0.075 0.000 1.045 23 T CB 1.342 70.197 68.868 -0.021 0.000 0.902 23 T HN 0.057 nan 8.240 nan 0.000 0.500 24 P HA 0.137 nan 4.420 nan 0.000 0.267 24 P C -0.382 176.750 177.300 -0.279 0.000 1.200 24 P CA -0.285 62.642 63.100 -0.288 0.000 0.772 24 P CB 0.492 31.945 31.700 -0.413 0.000 0.855 25 R N 3.181 123.513 120.500 -0.280 0.000 2.412 25 R HA 0.340 4.680 4.340 0.000 0.000 0.304 25 R C -0.416 175.735 176.300 -0.249 0.000 1.066 25 R CA -0.692 55.299 56.100 -0.182 0.000 0.923 25 R CB -0.136 30.123 30.300 -0.068 0.000 1.156 25 R HN 0.441 nan 8.270 nan 0.000 0.513 26 F N 1.926 121.738 119.950 -0.230 0.000 2.607 26 F HA -0.097 4.430 4.527 0.000 0.000 0.374 26 F C 1.897 177.453 175.800 -0.408 0.000 1.104 26 F CA 0.655 58.397 58.000 -0.430 0.000 1.296 26 F CB 0.577 39.049 39.000 -0.880 0.000 1.085 26 F HN 0.551 nan 8.300 nan 0.000 0.584 27 N N -0.351 118.262 118.700 -0.146 0.000 2.184 27 N HA 0.139 4.879 4.740 0.000 0.000 0.206 27 N C -0.386 175.023 175.510 -0.168 0.000 1.151 27 N CA -0.192 52.781 53.050 -0.129 0.000 0.878 27 N CB 0.692 39.132 38.487 -0.078 0.000 1.014 27 N HN 0.344 nan 8.380 nan 0.000 0.512 28 S N -0.636 114.879 115.700 -0.308 0.000 2.541 28 S HA 0.532 5.002 4.470 0.000 0.000 0.271 28 S C -2.163 172.163 174.600 -0.458 0.000 1.133 28 S CA -0.773 57.279 58.200 -0.246 0.000 0.876 28 S CB 0.693 63.826 63.200 -0.112 0.000 1.105 28 S HN 0.354 nan 8.310 nan 0.000 0.470 29 W N 2.299 123.577 121.300 -0.037 0.000 2.864 29 W HA 0.528 5.188 4.660 0.000 0.000 0.343 29 W C -2.423 174.059 176.519 -0.062 0.000 1.109 29 W CA -1.937 55.361 57.345 -0.079 0.000 1.192 29 W CB 0.831 30.245 29.460 -0.077 0.000 1.426 29 W HN 0.492 nan 8.180 nan 0.000 0.529 30 P HA 0.051 nan 4.420 nan 0.000 0.269 30 P C -0.227 177.125 177.300 0.087 0.000 1.217 30 P CA -0.152 63.019 63.100 0.120 0.000 0.783 30 P CB 0.529 32.292 31.700 0.105 0.000 0.898 31 S N 0.226 115.957 115.700 0.052 0.000 2.580 31 S HA 0.186 4.656 4.470 0.000 0.000 0.274 31 S C -0.198 174.408 174.600 0.010 0.000 1.329 31 S CA -0.791 57.427 58.200 0.030 0.000 1.036 31 S CB 0.325 63.539 63.200 0.023 0.000 0.919 31 S HN 0.292 nan 8.310 nan 0.000 0.515 32 D N 2.513 122.911 120.400 -0.003 0.000 2.339 32 D HA 0.281 4.921 4.640 0.000 0.000 0.256 32 D C -0.196 176.095 176.300 -0.015 0.000 1.214 32 D CA 0.002 53.991 54.000 -0.018 0.000 0.877 32 D CB 1.136 41.920 40.800 -0.026 0.000 1.111 32 D HN 0.561 nan 8.370 nan 0.000 0.478 33 D N 1.068 121.456 120.400 -0.019 0.000 2.973 33 D HA 0.115 4.755 4.640 0.000 0.000 0.187 33 D C 1.418 177.701 176.300 -0.027 0.000 1.467 33 D CA -0.007 53.983 54.000 -0.018 0.000 1.515 33 D CB -0.533 40.260 40.800 -0.011 0.000 1.182 33 D HN 0.386 nan 8.370 nan 0.000 0.213 34 G N 0.790 109.571 108.800 -0.033 0.000 2.597 34 G HA2 0.082 4.042 3.960 0.000 0.000 0.194 34 G HA3 0.082 4.042 3.960 0.000 0.000 0.194 34 G C 0.109 174.973 174.900 -0.060 0.000 1.625 34 G CA -0.071 45.003 45.100 -0.044 0.000 1.050 34 G HN 0.135 nan 8.290 nan 0.000 0.531 35 Q N 0.528 120.281 119.800 -0.078 0.000 2.368 35 Q HA 0.237 4.577 4.340 0.000 0.000 0.237 35 Q C -2.258 173.666 176.000 -0.127 0.000 0.987 35 Q CA -1.346 54.389 55.803 -0.113 0.000 0.896 35 Q CB 0.573 29.228 28.738 -0.138 0.000 1.241 35 Q HN 0.181 nan 8.270 nan 0.000 0.485 36 P HA 0.131 nan 4.420 nan 0.000 0.268 36 P C -0.737 176.521 177.300 -0.069 0.000 1.205 36 P CA 0.198 63.230 63.100 -0.114 0.000 0.771 36 P CB 0.634 32.248 31.700 -0.143 0.000 0.858 37 G N 0.551 109.406 108.800 0.093 0.000 2.556 37 G HA2 0.352 4.312 3.960 0.000 0.000 0.294 37 G HA3 0.352 4.312 3.960 0.000 0.000 0.294 37 G C -1.330 173.557 174.900 -0.021 0.000 1.516 37 G CA -0.566 44.600 45.100 0.110 0.000 0.824 37 G HN 0.326 nan 8.290 nan 0.000 0.535 38 V N 0.786 120.659 119.914 -0.068 0.000 2.655 38 V HA 0.115 4.236 4.120 0.000 0.000 0.300 38 V C 0.908 176.930 176.094 -0.119 0.000 1.044 38 V CA 0.523 62.753 62.300 -0.118 0.000 1.095 38 V CB 1.350 33.130 31.823 -0.071 0.000 0.952 38 V HN 0.767 nan 8.190 nan 0.000 0.485 39 Q N 2.960 122.675 119.800 -0.142 0.000 2.286 39 Q HA 0.473 4.813 4.340 0.000 0.000 0.281 39 Q C 0.500 176.597 176.000 0.161 0.000 0.897 39 Q CA 0.077 55.847 55.803 -0.055 0.000 1.023 39 Q CB 0.966 29.659 28.738 -0.075 0.000 1.151 39 Q HN 0.981 nan 8.270 nan 0.000 0.445 40 G N 0.174 109.095 108.800 0.201 0.000 2.361 40 G HA2 0.358 4.319 3.960 0.000 0.000 0.299 40 G HA3 0.358 4.319 3.960 0.000 0.000 0.299 40 G C -2.161 173.094 174.900 0.592 0.000 1.544 40 G CA -0.659 44.730 45.100 0.481 0.000 0.860 40 G HN 0.090 nan 8.290 nan 0.000 0.610 41 F N 0.143 120.434 119.950 0.569 0.000 2.869 41 F HA 0.911 5.438 4.527 0.000 0.000 0.325 41 F C -0.440 175.664 175.800 0.507 0.000 1.184 41 F CA 0.132 58.389 58.000 0.427 0.000 0.951 41 F CB 2.040 41.261 39.000 0.369 0.000 1.421 41 F HN 1.358 nan 8.300 nan 0.000 0.501 42 A N 0.452 123.285 122.820 0.021 0.000 2.612 42 A HA 0.809 5.129 4.320 0.000 0.000 0.293 42 A C -1.237 176.357 177.584 0.016 0.000 1.075 42 A CA -0.010 52.114 52.037 0.144 0.000 0.680 42 A CB 1.230 20.180 19.000 -0.083 0.000 1.279 42 A HN 1.503 nan 8.150 nan 0.000 0.411 43 G N -1.001 107.831 108.800 0.053 0.000 2.976 43 G HA2 0.625 4.585 3.960 0.000 0.000 0.276 43 G HA3 0.625 4.585 3.960 0.000 0.000 0.276 43 G C -1.931 172.730 174.900 -0.399 0.000 1.207 43 G CA -0.437 44.645 45.100 -0.031 0.000 0.803 43 G HN 0.701 nan 8.290 nan 0.000 0.572 44 Y N 0.260 120.631 120.300 0.118 0.000 2.373 44 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 44 Y C 0.370 176.271 175.900 0.002 0.000 0.979 44 Y CA -0.778 57.365 58.100 0.073 0.000 1.080 44 Y CB 2.406 40.944 38.460 0.128 0.000 1.190 44 Y HN 0.481 nan 8.280 nan 0.000 0.446 45 K N 1.759 122.189 120.400 0.049 0.000 2.448 45 K HA 0.360 4.680 4.320 0.000 0.000 0.278 45 K C 0.286 176.636 176.600 -0.418 0.000 1.009 45 K CA 0.732 56.937 56.287 -0.136 0.000 0.995 45 K CB 0.680 33.103 32.500 -0.128 0.000 0.917 45 K HN 0.902 nan 8.250 nan 0.000 0.481 46 A N 3.436 125.825 122.820 -0.718 0.000 1.999 46 A HA 0.442 4.762 4.320 0.000 0.000 0.200 46 A C 0.752 177.551 177.584 -1.308 0.000 1.363 46 A CA 0.959 52.043 52.037 -1.590 0.000 0.844 46 A CB 0.222 18.486 19.000 -1.226 0.000 0.954 46 A HN 0.907 nan 8.150 nan 0.000 0.481 47 G N -1.624 106.638 108.800 -0.897 0.000 2.367 47 G HA2 0.423 4.383 3.960 0.000 0.000 0.272 47 G HA3 0.423 4.383 3.960 0.000 0.000 0.272 47 G C -1.283 173.456 174.900 -0.268 0.000 1.271 47 G CA -0.371 44.419 45.100 -0.517 0.000 0.893 47 G HN 0.237 nan 8.290 nan 0.000 0.485 48 M N 0.051 119.677 119.600 0.043 0.000 2.619 48 M HA 0.731 5.211 4.480 0.000 0.000 0.297 48 M C -0.648 175.776 176.300 0.206 0.000 1.229 48 M CA -0.577 54.779 55.300 0.094 0.000 0.860 48 M CB 2.856 35.488 32.600 0.053 0.000 1.741 48 M HN 0.743 nan 8.290 nan 0.000 0.462 49 T N -1.231 113.394 114.554 0.119 0.000 2.739 49 T HA 0.487 4.837 4.350 0.000 0.000 0.303 49 T C -1.377 173.356 174.700 0.054 0.000 1.389 49 T CA -0.980 61.148 62.100 0.045 0.000 1.001 49 T CB 1.518 70.363 68.868 -0.040 0.000 1.436 49 T HN 0.796 nan 8.240 nan 0.000 0.500 50 H N -1.276 117.785 119.070 -0.015 0.000 2.737 50 H HA 0.923 5.479 4.556 0.000 0.000 0.358 50 H C -1.381 173.913 175.328 -0.057 0.000 1.187 50 H CA -1.156 54.884 56.048 -0.013 0.000 1.221 50 H CB 1.580 31.349 29.762 0.011 0.000 1.799 50 H HN 0.534 nan 8.280 nan 0.000 0.568 51 V N 0.925 120.909 119.914 0.117 0.000 3.087 51 V HA 0.363 4.483 4.120 0.000 0.000 0.306 51 V C -1.267 174.906 176.094 0.133 0.000 1.187 51 V CA -0.726 61.588 62.300 0.023 0.000 0.999 51 V CB 2.291 34.113 31.823 -0.002 0.000 1.049 51 V HN 0.666 nan 8.190 nan 0.000 0.431 52 V N 6.479 126.481 119.914 0.148 0.000 2.427 52 V HA 0.610 4.730 4.120 0.000 0.000 0.286 52 V C -0.279 175.882 176.094 0.112 0.000 1.034 52 V CA -0.367 62.032 62.300 0.166 0.000 0.893 52 V CB 1.208 33.168 31.823 0.228 0.000 0.982 52 V HN 0.689 nan 8.190 nan 0.000 0.452 53 L N 4.385 125.661 121.223 0.087 0.000 2.283 53 L HA 0.682 5.022 4.340 0.000 0.000 0.259 53 L C -0.394 176.509 176.870 0.055 0.000 1.027 53 L CA -0.516 54.363 54.840 0.065 0.000 0.828 53 L CB 2.363 44.456 42.059 0.057 0.000 1.380 53 L HN 0.380 nan 8.230 nan 0.000 0.425 54 V N 1.705 121.646 119.914 0.044 0.000 2.370 54 V HA 0.329 4.449 4.120 0.000 0.000 0.283 54 V C 0.071 176.184 176.094 0.032 0.000 1.023 54 V CA -0.998 61.324 62.300 0.036 0.000 0.857 54 V CB 1.315 33.156 31.823 0.030 0.000 0.985 54 V HN 0.719 nan 8.190 nan 0.000 0.443 55 N N 3.585 122.304 118.700 0.031 0.000 2.365 55 N HA -0.042 4.698 4.740 0.000 0.000 0.265 55 N C 0.368 175.893 175.510 0.025 0.000 1.288 55 N CA 0.520 53.588 53.050 0.030 0.000 0.869 55 N CB 1.049 39.553 38.487 0.029 0.000 1.071 55 N HN 0.705 nan 8.380 nan 0.000 0.480 56 D N 1.562 121.977 120.400 0.026 0.000 2.327 56 D HA -0.040 4.600 4.640 0.000 0.000 0.205 56 D C 0.091 176.404 176.300 0.022 0.000 0.989 56 D CA 0.204 54.215 54.000 0.018 0.000 0.873 56 D CB 0.209 41.015 40.800 0.009 0.000 0.955 56 D HN 0.644 nan 8.370 nan 0.000 0.515 57 E N 2.444 122.663 120.200 0.031 0.000 2.491 57 E HA -0.040 4.310 4.350 0.000 0.000 0.250 57 E C -1.420 175.196 176.600 0.026 0.000 1.061 57 E CA -1.081 55.340 56.400 0.035 0.000 0.942 57 E CB 0.899 30.624 29.700 0.042 0.000 0.957 57 E HN 0.069 nan 8.360 nan 0.000 0.480 58 P HA -0.110 nan 4.420 nan 0.000 0.229 58 P C 0.084 177.396 177.300 0.018 0.000 1.160 58 P CA 0.881 63.992 63.100 0.018 0.000 0.777 58 P CB 0.376 32.086 31.700 0.016 0.000 0.814 59 N N -0.523 118.190 118.700 0.022 0.000 2.280 59 N HA 0.018 4.758 4.740 0.000 0.000 0.192 59 N C 0.523 176.044 175.510 0.019 0.000 1.109 59 N CA 0.250 53.312 53.050 0.020 0.000 0.855 59 N CB 0.351 38.851 38.487 0.022 0.000 0.974 59 N HN 0.085 nan 8.380 nan 0.000 0.482 60 S N 1.231 116.944 115.700 0.021 0.000 2.508 60 S HA 0.343 4.813 4.470 0.000 0.000 0.284 60 S C -1.718 172.892 174.600 0.017 0.000 1.192 60 S CA -1.564 56.648 58.200 0.020 0.000 1.070 60 S CB 1.692 64.907 63.200 0.024 0.000 1.004 60 S HN -0.133 nan 8.310 nan 0.000 0.493 61 P HA 0.046 nan 4.420 nan 0.000 0.220 61 P C 0.730 178.038 177.300 0.014 0.000 1.148 61 P CA 0.824 63.932 63.100 0.013 0.000 0.803 61 P CB 0.131 31.837 31.700 0.012 0.000 0.782 62 R N -0.036 120.474 120.500 0.016 0.000 2.323 62 R HA 0.021 4.361 4.340 0.000 0.000 0.198 62 R C 0.699 177.010 176.300 0.019 0.000 0.988 62 R CA -0.027 56.083 56.100 0.017 0.000 1.041 62 R CB -0.424 29.887 30.300 0.019 0.000 0.926 62 R HN 0.355 nan 8.270 nan 0.000 0.476 63 E N 0.763 120.974 120.200 0.018 0.000 2.562 63 E HA -0.099 4.251 4.350 0.000 0.000 0.241 63 E C 0.556 177.166 176.600 0.017 0.000 1.136 63 E CA 0.722 57.133 56.400 0.018 0.000 0.952 63 E CB -0.050 29.660 29.700 0.017 0.000 0.975 63 E HN 0.484 nan 8.360 nan 0.000 0.494 64 G N 3.806 112.617 108.800 0.019 0.000 2.316 64 G HA2 -0.232 3.728 3.960 0.000 0.000 0.203 64 G HA3 -0.232 3.728 3.960 0.000 0.000 0.203 64 G C 0.308 175.220 174.900 0.020 0.000 0.999 64 G CA -0.043 45.068 45.100 0.018 0.000 0.649 64 G HN 0.493 nan 8.290 nan 0.000 0.489 65 M N 1.147 120.759 119.600 0.020 0.000 2.227 65 M HA 0.420 4.900 4.480 0.000 0.000 0.316 65 M C 0.253 176.569 176.300 0.028 0.000 1.144 65 M CA -0.020 55.293 55.300 0.022 0.000 1.121 65 M CB 0.658 33.270 32.600 0.019 0.000 1.440 65 M HN 0.142 nan 8.290 nan 0.000 0.473 66 E N 1.589 121.807 120.200 0.030 0.000 2.259 66 E HA 0.173 4.523 4.350 0.000 0.000 0.281 66 E C -1.035 175.590 176.600 0.042 0.000 1.037 66 E CA -0.040 56.385 56.400 0.041 0.000 0.854 66 E CB 0.730 30.456 29.700 0.044 0.000 1.051 66 E HN 0.450 nan 8.360 nan 0.000 0.409 67 E N 1.823 122.053 120.200 0.050 0.000 2.234 67 E HA 0.231 4.581 4.350 0.000 0.000 0.266 67 E C -1.074 175.564 176.600 0.063 0.000 0.877 67 E CA -0.651 55.778 56.400 0.047 0.000 0.758 67 E CB 1.992 31.717 29.700 0.041 0.000 1.170 67 E HN 0.289 nan 8.360 nan 0.000 0.415 68 T N 1.909 116.496 114.554 0.055 0.000 2.749 68 T HA 0.298 4.648 4.350 0.000 0.000 0.295 68 T C -0.184 174.549 174.700 0.055 0.000 0.936 68 T CA -0.417 61.725 62.100 0.070 0.000 1.060 68 T CB 0.609 69.485 68.868 0.014 0.000 0.904 68 T HN 0.087 nan 8.240 nan 0.000 0.500 69 V N 6.487 126.454 119.914 0.089 0.000 2.656 69 V HA 0.408 4.528 4.120 0.000 0.000 0.307 69 V C -2.388 173.768 176.094 0.104 0.000 1.051 69 V CA -2.413 59.933 62.300 0.077 0.000 0.893 69 V CB 2.100 33.965 31.823 0.070 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.426 70 P HA 0.352 nan 4.420 nan 0.000 0.276 70 P C -1.076 176.267 177.300 0.072 0.000 1.230 70 P CA -0.044 63.110 63.100 0.090 0.000 0.776 70 P CB 1.199 32.932 31.700 0.055 0.000 0.888 71 V N 3.308 123.263 119.914 0.069 0.000 2.841 71 V HA 0.388 4.508 4.120 0.000 0.000 0.310 71 V C -0.620 175.491 176.094 0.029 0.000 1.090 71 V CA -0.352 61.976 62.300 0.048 0.000 0.930 71 V CB 2.644 34.493 31.823 0.044 0.000 1.014 71 V HN 0.451 nan 8.190 nan 0.000 0.425 72 T N 4.831 119.394 114.554 0.014 0.000 2.799 72 T HA 0.503 4.853 4.350 0.000 0.000 0.286 72 T C -0.362 174.311 174.700 -0.045 0.000 0.973 72 T CA -0.246 61.836 62.100 -0.029 0.000 1.035 72 T CB 1.398 70.244 68.868 -0.036 0.000 0.932 72 T HN 0.433 nan 8.240 nan 0.000 0.469 73 V N 5.285 125.110 119.914 -0.148 0.000 2.406 73 V HA 0.419 4.539 4.120 0.000 0.000 0.272 73 V C 0.025 176.003 176.094 -0.192 0.000 1.043 73 V CA -0.445 61.744 62.300 -0.185 0.000 0.915 73 V CB 0.527 32.130 31.823 -0.366 0.000 0.988 73 V HN 0.758 nan 8.190 nan 0.000 0.466 74 I N 4.301 124.867 120.570 -0.008 0.000 2.447 74 I HA 0.365 4.535 4.170 0.000 0.000 0.287 74 I C 0.108 176.324 176.117 0.166 0.000 1.023 74 I CA -0.505 60.834 61.300 0.065 0.000 1.083 74 I CB 1.997 40.120 38.000 0.205 0.000 1.245 74 I HN 0.576 nan 8.210 nan 0.000 0.434 75 E N 4.646 124.956 120.200 0.184 0.000 2.257 75 E HA 0.154 4.504 4.350 0.000 0.000 0.278 75 E C -0.189 176.576 176.600 0.276 0.000 1.049 75 E CA -0.004 56.551 56.400 0.259 0.000 0.876 75 E CB 0.783 30.657 29.700 0.291 0.000 1.035 75 E HN 0.555 nan 8.360 nan 0.000 0.419 76 T N 1.044 115.744 114.554 0.243 0.000 3.427 76 T HA 0.331 4.681 4.350 0.000 0.000 0.306 76 T C -2.557 172.309 174.700 0.277 0.000 1.733 76 T CA -2.110 60.154 62.100 0.274 0.000 1.599 76 T CB 0.415 69.422 68.868 0.230 0.000 0.964 76 T HN 0.098 nan 8.240 nan 0.000 0.701 77 P HA 0.285 nan 4.420 nan 0.000 0.271 77 P C -2.522 174.905 177.300 0.212 0.000 1.233 77 P CA -1.215 61.991 63.100 0.177 0.000 0.789 77 P CB -0.325 31.463 31.700 0.146 0.000 0.951 78 P HA 0.097 nan 4.420 nan 0.000 0.266 78 P C -0.182 177.126 177.300 0.013 0.000 1.195 78 P CA 0.799 63.981 63.100 0.137 0.000 0.768 78 P CB 0.277 32.008 31.700 0.053 0.000 0.838 79 M N 2.547 122.074 119.600 -0.121 0.000 2.705 79 M HA 0.477 4.957 4.480 0.000 0.000 0.272 79 M C 0.375 176.577 176.300 -0.164 0.000 1.172 79 M CA -0.647 54.456 55.300 -0.329 0.000 0.901 79 M CB 1.054 33.279 32.600 -0.625 0.000 1.516 79 M HN 0.068 nan 8.290 nan 0.000 0.530 80 R N 0.571 120.946 120.500 -0.209 0.000 2.507 80 R HA 0.453 4.793 4.340 0.000 0.000 0.298 80 R C -1.375 174.907 176.300 -0.031 0.000 1.087 80 R CA -0.544 55.489 56.100 -0.112 0.000 0.917 80 R CB 1.281 31.382 30.300 -0.331 0.000 1.173 80 R HN 0.790 nan 8.270 nan 0.000 0.472 81 A N 3.214 126.037 122.820 0.004 0.000 2.666 81 A HA 0.254 4.574 4.320 0.000 0.000 0.301 81 A C 1.158 178.674 177.584 -0.115 0.000 1.470 81 A CA -0.377 51.586 52.037 -0.124 0.000 1.159 81 A CB -0.041 18.768 19.000 -0.318 0.000 1.116 81 A HN 0.477 nan 8.150 nan 0.000 0.548 82 V N 0.995 120.866 119.914 -0.072 0.000 3.306 82 V HA 0.270 4.390 4.120 0.000 0.000 0.264 82 V C 1.207 177.070 176.094 -0.385 0.000 1.149 82 V CA 1.454 63.719 62.300 -0.059 0.000 1.143 82 V CB -1.651 30.311 31.823 0.232 0.000 0.767 82 V HN 1.038 nan 8.190 nan 0.000 0.476 83 A N -0.245 122.250 122.820 -0.541 0.000 2.581 83 A HA 0.756 5.076 4.320 0.000 0.000 0.290 83 A C -1.866 175.469 177.584 -0.416 0.000 1.119 83 A CA -0.392 51.207 52.037 -0.731 0.000 0.670 83 A CB 1.886 19.894 19.000 -1.653 0.000 1.280 83 A HN 0.020 nan 8.150 nan 0.000 0.425 84 L N 1.206 122.237 121.223 -0.320 0.000 2.406 84 L HA 0.591 4.931 4.340 0.000 0.000 0.270 84 L C -0.501 176.298 176.870 -0.117 0.000 0.982 84 L CA -0.250 54.483 54.840 -0.178 0.000 0.843 84 L CB 1.175 43.160 42.059 -0.124 0.000 1.225 84 L HN 0.962 nan 8.230 nan 0.000 0.412 85 R N 3.879 124.331 120.500 -0.079 0.000 2.407 85 R HA 0.795 5.135 4.340 0.000 0.000 0.303 85 R C -0.888 175.419 176.300 0.011 0.000 0.981 85 R CA -0.262 55.813 56.100 -0.041 0.000 0.905 85 R CB 1.667 31.953 30.300 -0.023 0.000 1.099 85 R HN 0.777 nan 8.270 nan 0.000 0.459 86 A N 3.925 126.717 122.820 -0.047 0.000 2.330 86 A HA 0.535 4.855 4.320 0.000 0.000 0.327 86 A C -1.676 175.854 177.584 -0.089 0.000 1.155 86 A CA -0.541 51.503 52.037 0.013 0.000 0.803 86 A CB 0.810 19.812 19.000 0.004 0.000 1.208 86 A HN 0.697 nan 8.150 nan 0.000 0.477 87 Y N 0.538 120.833 120.300 -0.009 0.000 2.409 87 Y HA 0.471 5.021 4.550 0.000 0.000 0.339 87 Y C 0.535 176.435 175.900 0.001 0.000 1.033 87 Y CA -0.602 57.502 58.100 0.006 0.000 1.094 87 Y CB 1.805 40.269 38.460 0.007 0.000 1.210 87 Y HN 0.792 nan 8.280 nan 0.000 0.456 88 E N 0.943 121.219 120.200 0.127 0.000 2.183 88 E HA 0.344 4.694 4.350 0.000 0.000 0.271 88 E C -1.480 175.167 176.600 0.080 0.000 0.919 88 E CA -1.041 55.406 56.400 0.078 0.000 0.781 88 E CB 1.390 31.115 29.700 0.043 0.000 1.140 88 E HN 0.374 nan 8.360 nan 0.000 0.402 89 D N 3.675 124.105 120.400 0.050 0.000 2.383 89 D HA 0.059 4.699 4.640 0.000 0.000 0.245 89 D C -0.119 176.180 176.300 -0.002 0.000 1.263 89 D CA 0.279 54.296 54.000 0.030 0.000 0.936 89 D CB 0.777 41.586 40.800 0.015 0.000 1.053 89 D HN 0.569 nan 8.370 nan 0.000 0.507 90 T N -0.963 113.586 114.554 -0.009 0.000 2.952 90 T HA 0.448 4.798 4.350 0.000 0.000 0.286 90 T C -1.962 172.641 174.700 -0.163 0.000 1.024 90 T CA -1.992 60.057 62.100 -0.086 0.000 1.029 90 T CB 2.094 70.928 68.868 -0.057 0.000 1.094 90 T HN -0.164 nan 8.240 nan 0.000 0.515 91 P HA 0.099 nan 4.420 nan 0.000 0.234 91 P C -0.223 176.857 177.300 -0.368 0.000 1.167 91 P CA 0.770 63.625 63.100 -0.409 0.000 0.763 91 P CB -0.268 31.089 31.700 -0.571 0.000 0.835 92 Y N -1.390 118.929 120.300 0.032 0.000 2.720 92 Y HA 0.460 5.010 4.550 0.000 0.000 0.277 92 Y C 1.511 177.436 175.900 0.041 0.000 1.144 92 Y CA -0.534 57.586 58.100 0.033 0.000 1.221 92 Y CB 0.175 38.654 38.460 0.033 0.000 1.163 92 Y HN -0.057 nan 8.280 nan 0.000 0.537 93 G N 0.755 109.621 108.800 0.111 0.000 2.587 93 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 93 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 93 G C -0.918 174.043 174.900 0.102 0.000 1.327 93 G CA -1.030 44.128 45.100 0.096 0.000 0.898 93 G HN 0.201 nan 8.290 nan 0.000 0.551 94 Q N 0.240 120.111 119.800 0.119 0.000 2.259 94 Q HA 0.609 4.949 4.340 0.000 0.000 0.249 94 Q C 0.326 176.482 176.000 0.260 0.000 0.914 94 Q CA -0.057 55.852 55.803 0.176 0.000 0.904 94 Q CB 1.164 29.991 28.738 0.149 0.000 1.213 94 Q HN 0.490 nan 8.270 nan 0.000 0.428 95 R N 2.384 123.038 120.500 0.257 0.000 2.686 95 R HA 0.422 4.762 4.340 0.000 0.000 0.283 95 R C -2.689 173.598 176.300 -0.023 0.000 0.978 95 R CA -2.252 53.946 56.100 0.164 0.000 0.897 95 R CB 1.695 32.058 30.300 0.105 0.000 1.192 95 R HN 0.377 nan 8.270 nan 0.000 0.457 96 P HA 0.007 nan 4.420 nan 0.000 0.267 96 P C 0.012 177.171 177.300 -0.235 0.000 1.209 96 P CA 0.176 62.947 63.100 -0.549 0.000 0.763 96 P CB 0.760 32.234 31.700 -0.377 0.000 0.816 97 L N 2.563 123.658 121.223 -0.213 0.000 2.187 97 L HA 0.167 4.507 4.340 0.000 0.000 0.197 97 L C 0.373 177.217 176.870 -0.043 0.000 1.090 97 L CA 1.447 56.240 54.840 -0.079 0.000 0.781 97 L CB 0.248 42.282 42.059 -0.042 0.000 0.956 97 L HN 0.402 nan 8.230 nan 0.000 0.463 98 T N -1.568 112.962 114.554 -0.039 0.000 2.711 98 T HA 0.400 4.750 4.350 0.000 0.000 0.302 98 T C -1.564 173.163 174.700 0.044 0.000 1.373 98 T CA -0.756 61.363 62.100 0.031 0.000 1.000 98 T CB 2.268 71.176 68.868 0.067 0.000 1.483 98 T HN 0.023 nan 8.240 nan 0.000 0.499 99 E N 0.140 120.428 120.200 0.145 0.000 2.314 99 E HA 0.625 4.975 4.350 0.000 0.000 0.272 99 E C -1.499 175.272 176.600 0.285 0.000 0.884 99 E CA -0.885 55.602 56.400 0.146 0.000 0.753 99 E CB 2.649 32.488 29.700 0.231 0.000 1.213 99 E HN 0.279 nan 8.360 nan 0.000 0.432 100 V N 2.916 122.912 119.914 0.136 0.000 2.334 100 V HA 0.301 4.421 4.120 0.000 0.000 0.281 100 V C -0.697 175.471 176.094 0.124 0.000 1.016 100 V CA -0.646 61.816 62.300 0.270 0.000 0.832 100 V CB -0.000 31.889 31.823 0.110 0.000 0.999 100 V HN 0.644 nan 8.190 nan 0.000 0.439 101 W N 2.938 124.382 121.300 0.240 0.000 1.945 101 W HA 0.692 5.352 4.660 0.000 0.000 0.606 101 W C 1.042 177.644 176.519 0.138 0.000 1.803 101 W CA 0.268 57.682 57.345 0.115 0.000 1.990 101 W CB 0.326 29.752 29.460 -0.057 0.000 2.848 101 W HN 0.599 nan 8.180 nan 0.000 0.771 102 T N -3.481 111.312 114.554 0.399 0.000 2.598 102 T HA 0.373 4.723 4.350 0.000 0.000 0.289 102 T C -0.682 173.949 174.700 -0.116 0.000 1.056 102 T CA -0.416 61.716 62.100 0.054 0.000 1.088 102 T CB 1.632 70.415 68.868 -0.140 0.000 1.519 102 T HN 0.184 nan 8.240 nan 0.000 0.488 103 D N -0.304 119.906 120.400 -0.316 0.000 2.602 103 D HA 0.174 4.814 4.640 0.000 0.000 0.284 103 D C -0.094 175.924 176.300 -0.472 0.000 1.065 103 D CA -0.128 53.716 54.000 -0.260 0.000 0.923 103 D CB 0.470 41.231 40.800 -0.063 0.000 1.373 103 D HN 0.579 nan 8.370 nan 0.000 0.492 104 E N 0.754 120.698 120.200 -0.427 0.000 2.003 104 E HA 0.259 4.609 4.350 0.000 0.000 0.279 104 E C -0.866 175.530 176.600 -0.340 0.000 1.132 104 E CA -0.027 56.219 56.400 -0.257 0.000 0.888 104 E CB 0.405 30.043 29.700 -0.102 0.000 1.056 104 E HN 0.128 nan 8.360 nan 0.000 0.399 105 F N 0.909 120.946 119.950 0.146 0.000 2.492 105 F HA 0.182 4.709 4.527 0.000 0.000 0.327 105 F C 0.803 176.720 175.800 0.195 0.000 1.079 105 F CA -1.064 57.047 58.000 0.186 0.000 0.967 105 F CB 1.183 40.268 39.000 0.141 0.000 1.169 105 F HN 0.422 nan 8.300 nan 0.000 0.472 106 H N 1.643 120.925 119.070 0.353 0.000 2.886 106 H HA -0.013 4.543 4.556 0.000 0.000 0.329 106 H C 1.231 176.660 175.328 0.168 0.000 1.044 106 H CA 0.508 56.700 56.048 0.240 0.000 1.456 106 H CB 1.385 31.324 29.762 0.296 0.000 1.464 106 H HN 0.903 nan 8.280 nan 0.000 0.573 107 S N 3.191 118.710 115.700 -0.301 0.000 2.421 107 S HA -0.257 4.213 4.470 0.000 0.000 0.239 107 S C 0.850 175.310 174.600 -0.234 0.000 1.054 107 S CA 1.936 59.987 58.200 -0.247 0.000 1.035 107 S CB -0.110 62.941 63.200 -0.248 0.000 0.840 107 S HN 0.822 nan 8.310 nan 0.000 0.475 108 E N -0.077 119.905 120.200 -0.363 0.000 2.736 108 E HA 0.348 4.698 4.350 0.000 0.000 0.208 108 E C 0.596 177.187 176.600 -0.015 0.000 0.996 108 E CA -0.232 56.091 56.400 -0.128 0.000 1.104 108 E CB 0.538 30.188 29.700 -0.084 0.000 1.111 108 E HN 0.346 nan 8.360 nan 0.000 0.455 109 L N 1.606 122.822 121.223 -0.011 0.000 2.478 109 L HA -0.031 4.309 4.340 0.000 0.000 0.223 109 L C 1.351 178.171 176.870 -0.085 0.000 1.140 109 L CA 1.289 56.092 54.840 -0.062 0.000 0.842 109 L CB 0.143 42.169 42.059 -0.055 0.000 0.953 109 L HN 0.119 nan 8.230 nan 0.000 0.452 110 D N -1.646 118.707 120.400 -0.079 0.000 2.319 110 D HA -0.109 4.531 4.640 0.000 0.000 0.230 110 D C 1.605 177.870 176.300 -0.059 0.000 1.094 110 D CA 0.100 54.046 54.000 -0.089 0.000 0.856 110 D CB -0.116 40.628 40.800 -0.093 0.000 0.915 110 D HN 0.372 nan 8.370 nan 0.000 0.517 111 R N -0.283 120.193 120.500 -0.040 0.000 2.246 111 R HA 0.098 4.438 4.340 0.000 0.000 0.199 111 R C 1.103 177.393 176.300 -0.017 0.000 0.984 111 R CA 0.772 56.858 56.100 -0.022 0.000 1.015 111 R CB 0.445 30.742 30.300 -0.005 0.000 0.930 111 R HN 0.136 nan 8.270 nan 0.000 0.475 112 T N -0.338 114.202 114.554 -0.024 0.000 3.075 112 T HA 0.267 4.617 4.350 0.000 0.000 0.251 112 T C 0.576 175.262 174.700 -0.024 0.000 0.979 112 T CA 0.087 62.181 62.100 -0.011 0.000 1.033 112 T CB 0.489 69.360 68.868 0.004 0.000 1.104 112 T HN -0.089 nan 8.240 nan 0.000 0.473 113 L N 1.219 122.412 121.223 -0.050 0.000 2.331 113 L HA 0.546 4.886 4.340 0.000 0.000 0.268 113 L C -0.634 176.162 176.870 -0.124 0.000 1.015 113 L CA -0.966 53.828 54.840 -0.077 0.000 0.807 113 L CB 0.982 42.992 42.059 -0.081 0.000 1.293 113 L HN -0.049 nan 8.230 nan 0.000 0.451 114 D N 1.109 121.414 120.400 -0.158 0.000 2.505 114 D HA 0.235 4.875 4.640 0.000 0.000 0.242 114 D C -0.423 175.701 176.300 -0.293 0.000 1.136 114 D CA -0.175 53.715 54.000 -0.183 0.000 0.954 114 D CB 1.031 41.742 40.800 -0.149 0.000 1.002 114 D HN 0.020 nan 8.370 nan 0.000 0.512 115 V N 2.974 122.680 119.914 -0.347 0.000 2.814 115 V HA -0.019 4.101 4.120 0.000 0.000 0.307 115 V C -1.629 174.150 176.094 -0.525 0.000 1.089 115 V CA -0.764 61.193 62.300 -0.571 0.000 1.212 115 V CB -0.215 31.218 31.823 -0.650 0.000 0.912 115 V HN 0.321 nan 8.190 nan 0.000 0.497 116 P HA 0.202 nan 4.420 nan 0.000 0.269 116 P C 0.347 177.553 177.300 -0.157 0.000 1.209 116 P CA -0.035 62.835 63.100 -0.385 0.000 0.776 116 P CB 0.700 32.159 31.700 -0.401 0.000 0.876 117 E N -0.113 120.042 120.200 -0.076 0.000 2.467 117 E HA 0.093 4.443 4.350 0.000 0.000 0.213 117 E C -0.503 176.120 176.600 0.039 0.000 0.823 117 E CA 0.174 56.573 56.400 -0.002 0.000 1.233 117 E CB 0.630 30.312 29.700 -0.030 0.000 1.233 117 E HN 0.489 nan 8.360 nan 0.000 0.585 118 D N 0.359 120.779 120.400 0.033 0.000 2.479 118 D HA 0.217 4.857 4.640 0.000 0.000 0.246 118 D C -1.460 174.911 176.300 0.118 0.000 1.336 118 D CA -0.248 53.789 54.000 0.062 0.000 0.967 118 D CB 1.563 42.380 40.800 0.029 0.000 1.275 118 D HN 0.027 nan 8.370 nan 0.000 0.577 119 H N 0.584 119.669 119.070 0.024 0.000 2.894 119 H HA 0.293 4.849 4.556 0.000 0.000 0.367 119 H C -1.717 173.647 175.328 0.060 0.000 1.144 119 H CA -0.590 55.481 56.048 0.039 0.000 1.180 119 H CB 1.865 31.669 29.762 0.071 0.000 1.758 119 H HN 0.051 nan 8.280 nan 0.000 0.541 120 D N 5.129 125.248 120.400 -0.467 0.000 2.477 120 D HA 0.256 4.896 4.640 0.000 0.000 0.239 120 D C -1.927 174.055 176.300 -0.530 0.000 1.102 120 D CA -2.398 51.393 54.000 -0.348 0.000 0.901 120 D CB 1.597 42.299 40.800 -0.164 0.000 1.026 120 D HN 0.374 nan 8.370 nan 0.000 0.515 121 P HA -0.077 nan 4.420 nan 0.000 0.216 121 P C 0.794 178.050 177.300 -0.073 0.000 1.153 121 P CA 0.866 63.869 63.100 -0.162 0.000 0.848 121 P CB 0.441 32.141 31.700 0.000 0.000 0.787 122 D N -0.306 120.055 120.400 -0.066 0.000 2.117 122 D HA -0.115 4.525 4.640 0.000 0.000 0.198 122 D C 1.979 178.261 176.300 -0.030 0.000 0.982 122 D CA 1.478 55.458 54.000 -0.033 0.000 0.828 122 D CB -0.547 40.238 40.800 -0.026 0.000 0.967 122 D HN 0.093 nan 8.370 nan 0.000 0.464 123 A N 1.676 124.467 122.820 -0.048 0.000 1.902 123 A HA -0.063 4.257 4.320 0.000 0.000 0.217 123 A C 2.407 179.984 177.584 -0.011 0.000 1.181 123 A CA 2.202 54.222 52.037 -0.029 0.000 0.623 123 A CB -0.692 18.286 19.000 -0.037 0.000 0.818 123 A HN 0.255 nan 8.150 nan 0.000 0.443 124 A N -0.407 122.403 122.820 -0.016 0.000 1.858 124 A HA -0.192 4.128 4.320 0.000 0.000 0.216 124 A C 2.041 179.645 177.584 0.033 0.000 1.190 124 A CA 1.859 53.915 52.037 0.032 0.000 0.617 124 A CB -0.664 18.387 19.000 0.085 0.000 0.827 124 A HN 0.666 nan 8.150 nan 0.000 0.443 125 E N -0.341 119.873 120.200 0.023 0.000 2.070 125 E HA -0.282 4.068 4.350 0.000 0.000 0.197 125 E C 2.057 178.670 176.600 0.023 0.000 1.004 125 E CA 1.563 57.977 56.400 0.024 0.000 0.805 125 E CB -0.190 29.520 29.700 0.016 0.000 0.744 125 E HN 0.738 nan 8.360 nan 0.000 0.451 126 E N 0.282 120.491 120.200 0.014 0.000 2.051 126 E HA -0.297 4.053 4.350 0.000 0.000 0.192 126 E C 2.197 178.810 176.600 0.021 0.000 0.991 126 E CA 1.422 57.830 56.400 0.014 0.000 0.799 126 E CB -0.110 29.593 29.700 0.005 0.000 0.748 126 E HN 0.339 nan 8.360 nan 0.000 0.449 127 Q N 0.308 120.121 119.800 0.022 0.000 2.135 127 Q HA -0.182 4.159 4.340 0.000 0.000 0.204 127 Q C 2.179 178.200 176.000 0.034 0.000 0.981 127 Q CA 1.678 57.497 55.803 0.026 0.000 0.856 127 Q CB -0.077 28.677 28.738 0.027 0.000 0.902 127 Q HN 0.414 nan 8.270 nan 0.000 0.425 128 I N 0.002 120.595 120.570 0.038 0.000 2.353 128 I HA -0.238 3.932 4.170 0.000 0.000 0.248 128 I C 2.297 178.459 176.117 0.076 0.000 1.119 128 I CA 0.946 62.274 61.300 0.047 0.000 1.417 128 I CB -0.253 37.770 38.000 0.039 0.000 1.078 128 I HN 0.171 nan 8.210 nan 0.000 0.421 129 R N 0.669 121.211 120.500 0.070 0.000 2.115 129 R HA -0.108 4.232 4.340 0.000 0.000 0.226 129 R C 1.561 177.901 176.300 0.066 0.000 1.100 129 R CA 1.146 57.296 56.100 0.084 0.000 0.980 129 R CB -0.370 29.957 30.300 0.045 0.000 0.875 129 R HN 0.367 nan 8.270 nan 0.000 0.445 130 D N 1.105 121.532 120.400 0.046 0.000 2.149 130 D HA -0.051 4.589 4.640 0.000 0.000 0.201 130 D C 1.831 178.160 176.300 0.050 0.000 0.972 130 D CA 1.244 55.263 54.000 0.032 0.000 0.835 130 D CB -0.107 40.707 40.800 0.022 0.000 0.966 130 D HN 0.205 nan 8.370 nan 0.000 0.476 131 A N 0.493 123.352 122.820 0.066 0.000 1.969 131 A HA -0.211 4.109 4.320 0.000 0.000 0.218 131 A C 2.031 179.688 177.584 0.121 0.000 1.169 131 A CA 1.418 53.498 52.037 0.071 0.000 0.635 131 A CB -0.653 18.381 19.000 0.056 0.000 0.810 131 A HN 0.225 nan 8.150 nan 0.000 0.445 132 H N 0.202 119.277 119.070 0.008 0.000 2.395 132 H HA 0.013 4.569 4.556 0.000 0.000 0.299 132 H C 1.807 177.137 175.328 0.004 0.000 1.070 132 H CA 1.757 57.809 56.048 0.007 0.000 1.356 132 H CB -0.238 29.528 29.762 0.005 0.000 1.401 132 H HN 0.616 nan 8.280 nan 0.000 0.524 133 E N -0.218 120.004 120.200 0.036 0.000 2.110 133 E HA -0.118 4.232 4.350 0.000 0.000 0.193 133 E C 2.109 178.715 176.600 0.010 0.000 0.988 133 E CA 0.920 57.293 56.400 -0.045 0.000 0.804 133 E CB -0.053 29.624 29.700 -0.038 0.000 0.745 133 E HN 0.539 nan 8.360 nan 0.000 0.458 134 A N 0.098 122.943 122.820 0.041 0.000 2.119 134 A HA 0.161 4.481 4.320 0.000 0.000 0.216 134 A C 1.742 179.356 177.584 0.050 0.000 1.152 134 A CA 0.943 53.002 52.037 0.036 0.000 0.708 134 A CB -0.247 18.772 19.000 0.031 0.000 0.805 134 A HN 0.343 nan 8.150 nan 0.000 0.460 135 G N -0.668 108.186 108.800 0.090 0.000 2.160 135 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 135 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 135 G C 0.135 175.068 174.900 0.054 0.000 1.022 135 G CA 0.501 45.655 45.100 0.090 0.000 0.741 135 G HN 0.424 nan 8.290 nan 0.000 0.508 136 D N -0.842 119.589 120.400 0.052 0.000 2.407 136 D HA 0.152 4.792 4.640 0.000 0.000 0.208 136 D C 1.302 177.620 176.300 0.029 0.000 1.083 136 D CA -0.294 53.725 54.000 0.032 0.000 0.844 136 D CB 0.444 41.261 40.800 0.028 0.000 0.967 136 D HN 0.448 nan 8.370 nan 0.000 0.506 137 L N 1.135 122.372 121.223 0.023 0.000 2.499 137 L HA 0.308 4.648 4.340 0.000 0.000 0.273 137 L C 1.236 178.098 176.870 -0.014 0.000 1.195 137 L CA 0.331 55.166 54.840 -0.008 0.000 0.882 137 L CB 1.007 43.013 42.059 -0.089 0.000 1.133 137 L HN -0.024 nan 8.230 nan 0.000 0.483 138 G N 3.769 112.586 108.800 0.028 0.000 2.964 138 G HA2 0.105 4.065 3.960 0.000 0.000 0.191 138 G HA3 0.105 4.065 3.960 0.000 0.000 0.191 138 G C -0.364 174.530 174.900 -0.010 0.000 1.978 138 G CA 0.457 45.574 45.100 0.029 0.000 0.861 138 G HN 0.723 nan 8.290 nan 0.000 0.584 139 D N -0.590 119.809 120.400 -0.002 0.000 2.419 139 D HA 0.470 5.110 4.640 0.000 0.000 0.234 139 D C -0.991 175.302 176.300 -0.011 0.000 1.014 139 D CA -0.595 53.365 54.000 -0.067 0.000 0.919 139 D CB 2.047 42.761 40.800 -0.144 0.000 1.366 139 D HN 0.160 nan 8.370 nan 0.000 0.490 140 L N 0.783 121.967 121.223 -0.064 0.000 2.295 140 L HA 0.567 4.907 4.340 0.000 0.000 0.285 140 L C 0.422 177.225 176.870 -0.111 0.000 1.035 140 L CA -0.664 54.154 54.840 -0.038 0.000 0.806 140 L CB 1.407 43.426 42.059 -0.066 0.000 1.214 140 L HN 0.232 nan 8.230 nan 0.000 0.426 141 R N 3.634 124.107 120.500 -0.045 0.000 2.725 141 R HA 0.679 5.019 4.340 0.000 0.000 0.277 141 R C -1.441 174.802 176.300 -0.095 0.000 0.987 141 R CA -0.928 55.101 56.100 -0.118 0.000 0.901 141 R CB 2.363 32.628 30.300 -0.059 0.000 1.207 141 R HN 0.460 nan 8.270 nan 0.000 0.463 142 L N 3.232 124.369 121.223 -0.142 0.000 2.282 142 L HA 0.420 4.760 4.340 0.000 0.000 0.288 142 L C -0.070 176.736 176.870 -0.107 0.000 1.033 142 L CA -0.993 53.756 54.840 -0.151 0.000 0.807 142 L CB 1.281 43.224 42.059 -0.193 0.000 1.209 142 L HN 0.398 nan 8.230 nan 0.000 0.423 143 I N 3.137 123.616 120.570 -0.151 0.000 2.505 143 I HA 0.099 4.269 4.170 0.000 0.000 0.287 143 I C 0.516 176.589 176.117 -0.074 0.000 1.104 143 I CA 0.576 61.811 61.300 -0.108 0.000 1.387 143 I CB 0.407 38.263 38.000 -0.240 0.000 1.404 143 I HN 0.618 nan 8.210 nan 0.000 0.528 144 T N 6.449 121.017 114.554 0.023 0.000 2.940 144 T HA 0.615 4.965 4.350 0.000 0.000 0.288 144 T C -0.276 174.504 174.700 0.133 0.000 1.045 144 T CA -0.589 61.543 62.100 0.053 0.000 1.018 144 T CB 2.439 71.347 68.868 0.068 0.000 1.151 144 T HN 0.711 nan 8.240 nan 0.000 0.529 145 H N -1.183 117.921 119.070 0.055 0.000 3.037 145 H HA 0.593 5.149 4.556 0.000 0.000 0.355 145 H C -1.113 174.217 175.328 0.003 0.000 1.263 145 H CA -0.892 55.186 56.048 0.049 0.000 1.129 145 H CB 1.263 31.084 29.762 0.098 0.000 1.861 145 H HN 0.758 nan 8.280 nan 0.000 0.546 146 T N -0.938 113.733 114.554 0.195 0.000 2.923 146 T HA 0.500 4.850 4.350 0.000 0.000 0.281 146 T C -0.060 174.778 174.700 0.230 0.000 0.995 146 T CA -0.693 61.464 62.100 0.094 0.000 0.985 146 T CB 1.302 70.242 68.868 0.120 0.000 1.114 146 T HN 0.357 nan 8.240 nan 0.000 0.548 147 V N 2.585 122.561 119.914 0.104 0.000 2.271 147 V HA 0.287 4.407 4.120 0.000 0.000 0.259 147 V C -1.876 174.269 176.094 0.086 0.000 1.030 147 V CA -1.516 60.793 62.300 0.016 0.000 0.957 147 V CB 0.282 32.015 31.823 -0.151 0.000 1.186 147 V HN 0.718 nan 8.190 nan 0.000 0.471 148 P HA -0.180 nan 4.420 nan 0.000 0.217 148 P C 1.377 178.657 177.300 -0.034 0.000 1.148 148 P CA 1.301 64.377 63.100 -0.040 0.000 0.828 148 P CB 0.380 32.050 31.700 -0.051 0.000 0.783 149 D N -0.661 119.772 120.400 0.056 0.000 2.182 149 D HA -0.167 4.473 4.640 0.000 0.000 0.201 149 D C 1.876 178.208 176.300 0.054 0.000 0.986 149 D CA 1.322 55.369 54.000 0.077 0.000 0.847 149 D CB -0.532 40.386 40.800 0.197 0.000 0.942 149 D HN 0.020 nan 8.370 nan 0.000 0.467 150 A N -0.375 122.477 122.820 0.054 0.000 2.067 150 A HA 0.045 4.365 4.320 0.000 0.000 0.219 150 A C 0.868 178.478 177.584 0.043 0.000 1.158 150 A CA 0.501 52.572 52.037 0.056 0.000 0.661 150 A CB 0.083 19.121 19.000 0.062 0.000 0.801 150 A HN 0.119 nan 8.150 nan 0.000 0.452 151 V N 0.750 120.669 119.914 0.008 0.000 2.318 151 V HA 0.189 4.309 4.120 0.000 0.000 0.271 151 V C -1.797 174.250 176.094 -0.078 0.000 1.030 151 V CA -1.007 61.280 62.300 -0.021 0.000 0.844 151 V CB 1.174 32.959 31.823 -0.064 0.000 1.015 151 V HN 0.195 nan 8.190 nan 0.000 0.460 152 P HA -0.055 nan 4.420 nan 0.000 0.219 152 P C 1.733 178.934 177.300 -0.165 0.000 1.150 152 P CA 0.992 64.040 63.100 -0.085 0.000 0.814 152 P CB 0.309 31.979 31.700 -0.051 0.000 0.787 153 S N -0.894 114.642 115.700 -0.274 0.000 2.399 153 S HA -0.042 4.428 4.470 0.000 0.000 0.231 153 S C 1.006 175.362 174.600 -0.408 0.000 1.022 153 S CA 0.656 58.544 58.200 -0.520 0.000 0.983 153 S CB -0.659 61.785 63.200 -1.260 0.000 0.803 153 S HN -0.047 nan 8.310 nan 0.000 0.480 154 V N 3.431 123.164 119.914 -0.302 0.000 2.461 154 V HA 0.148 4.268 4.120 0.000 0.000 0.275 154 V C -1.516 174.476 176.094 -0.171 0.000 1.047 154 V CA -1.339 60.818 62.300 -0.239 0.000 0.955 154 V CB 1.114 32.703 31.823 -0.390 0.000 0.988 154 V HN 0.179 nan 8.190 nan 0.000 0.471 155 P HA -0.047 nan 4.420 nan 0.000 0.218 155 P C 0.285 177.548 177.300 -0.062 0.000 1.152 155 P CA 0.527 63.582 63.100 -0.076 0.000 0.826 155 P CB 0.110 31.779 31.700 -0.051 0.000 0.790 156 K N 0.530 120.889 120.400 -0.069 0.000 2.355 156 K HA 0.094 4.414 4.320 0.000 0.000 0.270 156 K C 0.253 176.833 176.600 -0.033 0.000 1.003 156 K CA 0.290 56.553 56.287 -0.039 0.000 0.957 156 K CB 0.731 33.221 32.500 -0.018 0.000 0.939 156 K HN -0.058 nan 8.250 nan 0.000 0.482 157 K N 1.084 121.489 120.400 0.008 0.000 2.474 157 K HA 0.028 4.348 4.320 0.000 0.000 0.204 157 K C -0.081 176.560 176.600 0.069 0.000 1.220 157 K CA -0.188 56.124 56.287 0.043 0.000 0.966 157 K CB 0.607 33.129 32.500 0.037 0.000 1.049 157 K HN 0.540 nan 8.250 nan 0.000 0.554 158 K N 3.566 123.995 120.400 0.049 0.000 2.315 158 K HA 0.078 4.398 4.320 0.000 0.000 0.281 158 K C -2.592 174.057 176.600 0.081 0.000 1.086 158 K CA -1.555 54.763 56.287 0.051 0.000 1.042 158 K CB 0.207 32.729 32.500 0.038 0.000 0.949 158 K HN -0.228 nan 8.250 nan 0.000 0.450 159 P HA -0.091 nan 4.420 nan 0.000 0.264 159 P C -1.121 176.259 177.300 0.133 0.000 1.179 159 P CA 0.283 63.460 63.100 0.129 0.000 0.763 159 P CB 0.443 32.148 31.700 0.009 0.000 0.806 160 D N 2.349 122.862 120.400 0.188 0.000 2.428 160 D HA 0.146 4.786 4.640 0.000 0.000 0.221 160 D C -0.124 176.265 176.300 0.147 0.000 1.123 160 D CA -0.064 54.025 54.000 0.149 0.000 0.869 160 D CB 0.621 41.509 40.800 0.147 0.000 1.032 160 D HN -0.008 nan 8.370 nan 0.000 0.506 161 V N 4.351 124.347 119.914 0.137 0.000 2.649 161 V HA 0.463 4.583 4.120 0.000 0.000 0.292 161 V C 0.636 176.803 176.094 0.121 0.000 1.055 161 V CA -0.121 62.272 62.300 0.155 0.000 1.023 161 V CB 0.915 32.825 31.823 0.146 0.000 0.992 161 V HN 0.476 nan 8.190 nan 0.000 0.480 162 M N 2.035 121.711 119.600 0.127 0.000 2.449 162 M HA 0.567 5.047 4.480 0.000 0.000 0.291 162 M C -1.190 175.198 176.300 0.146 0.000 1.148 162 M CA -0.591 54.787 55.300 0.130 0.000 0.925 162 M CB 2.105 34.776 32.600 0.119 0.000 1.767 162 M HN 0.600 nan 8.290 nan 0.000 0.503 163 E N 1.643 121.950 120.200 0.179 0.000 2.227 163 E HA 0.581 4.931 4.350 0.000 0.000 0.282 163 E C -1.193 175.553 176.600 0.243 0.000 1.015 163 E CA -0.071 56.431 56.400 0.170 0.000 0.823 163 E CB 1.479 31.291 29.700 0.188 0.000 1.081 163 E HN 0.701 nan 8.360 nan 0.000 0.396 164 T N 3.923 118.524 114.554 0.077 0.000 2.863 164 T HA 0.326 4.676 4.350 0.000 0.000 0.285 164 T C -0.371 174.013 174.700 -0.527 0.000 1.009 164 T CA -0.700 61.343 62.100 -0.096 0.000 0.989 164 T CB 1.393 70.281 68.868 0.033 0.000 1.004 164 T HN 0.435 nan 8.240 nan 0.000 0.455 165 R N 1.564 121.254 120.500 -1.350 0.000 2.490 165 R HA 0.591 4.931 4.340 0.000 0.000 0.278 165 R C -1.164 174.749 176.300 -0.644 0.000 1.069 165 R CA -0.398 55.047 56.100 -1.091 0.000 1.080 165 R CB 0.488 29.777 30.300 -1.685 0.000 1.030 165 R HN 0.409 nan 8.270 nan 0.000 0.491 166 V N 3.344 123.017 119.914 -0.401 0.000 2.384 166 V HA 0.554 4.674 4.120 0.000 0.000 0.287 166 V C 0.468 176.448 176.094 -0.190 0.000 1.020 166 V CA -0.468 61.685 62.300 -0.245 0.000 0.850 166 V CB 1.407 33.120 31.823 -0.183 0.000 0.987 166 V HN 0.978 nan 8.190 nan 0.000 0.436 167 G N 1.973 110.689 108.800 -0.139 0.000 2.537 167 G HA2 0.890 4.850 3.960 0.000 0.000 0.308 167 G HA3 0.890 4.850 3.960 0.000 0.000 0.308 167 G C -0.106 174.759 174.900 -0.058 0.000 1.237 167 G CA -0.054 44.987 45.100 -0.097 0.000 0.968 167 G HN 1.211 nan 8.290 nan 0.000 0.481 168 G N -1.062 107.707 108.800 -0.052 0.000 2.591 168 G HA2 0.552 4.512 3.960 0.000 0.000 0.104 168 G HA3 0.552 4.512 3.960 0.000 0.000 0.104 168 G C 0.589 175.461 174.900 -0.047 0.000 1.097 168 G CA 0.546 45.616 45.100 -0.051 0.000 1.076 168 G HN 1.403 nan 8.290 nan 0.000 0.485 169 G N 0.237 109.006 108.800 -0.051 0.000 2.597 169 G HA2 0.469 4.429 3.960 0.000 0.000 0.194 169 G HA3 0.469 4.429 3.960 0.000 0.000 0.194 169 G C 1.049 175.934 174.900 -0.026 0.000 1.625 169 G CA 1.410 46.486 45.100 -0.040 0.000 1.050 169 G HN 1.886 nan 8.290 nan 0.000 0.531 170 S N -0.657 115.035 115.700 -0.013 0.000 2.585 170 S HA 0.176 4.646 4.470 0.000 0.000 0.273 170 S C 1.708 176.308 174.600 0.000 0.000 1.339 170 S CA 0.022 58.224 58.200 0.004 0.000 1.028 170 S CB 1.442 64.658 63.200 0.028 0.000 0.906 170 S HN 1.261 nan 8.310 nan 0.000 0.528 171 V N 0.280 120.183 119.914 -0.019 0.000 2.370 171 V HA -0.187 3.933 4.120 0.000 0.000 0.252 171 V C 2.231 178.313 176.094 -0.021 0.000 1.068 171 V CA 2.221 64.467 62.300 -0.091 0.000 1.061 171 V CB -1.967 29.681 31.823 -0.291 0.000 0.656 171 V HN 0.847 nan 8.190 nan 0.000 0.455 172 S N 0.315 116.092 115.700 0.128 0.000 2.383 172 S HA -0.173 4.297 4.470 0.000 0.000 0.227 172 S C 1.743 176.387 174.600 0.073 0.000 1.026 172 S CA 1.614 59.915 58.200 0.169 0.000 0.981 172 S CB -0.504 62.801 63.200 0.174 0.000 0.818 172 S HN 0.707 nan 8.310 nan 0.000 0.472 173 D N 1.479 121.904 120.400 0.041 0.000 2.103 173 D HA -0.083 4.557 4.640 0.000 0.000 0.199 173 D C 2.199 178.515 176.300 0.027 0.000 0.978 173 D CA 0.966 54.976 54.000 0.017 0.000 0.829 173 D CB -0.244 40.549 40.800 -0.011 0.000 0.981 173 D HN 0.538 nan 8.370 nan 0.000 0.464 174 R N 0.812 121.324 120.500 0.021 0.000 2.189 174 R HA 0.069 4.409 4.340 0.000 0.000 0.218 174 R C 2.406 178.731 176.300 0.041 0.000 1.074 174 R CA 0.436 56.569 56.100 0.055 0.000 0.991 174 R CB -0.706 29.603 30.300 0.015 0.000 0.883 174 R HN 0.157 nan 8.270 nan 0.000 0.457 175 L N 1.235 122.467 121.223 0.014 0.000 2.017 175 L HA -0.167 4.173 4.340 0.000 0.000 0.208 175 L C 1.527 178.404 176.870 0.012 0.000 1.073 175 L CA 1.763 56.604 54.840 0.002 0.000 0.745 175 L CB -0.287 41.784 42.059 0.020 0.000 0.894 175 L HN 0.262 nan 8.230 nan 0.000 0.432 176 D N -1.411 119.011 120.400 0.036 0.000 2.144 176 D HA -0.233 4.407 4.640 0.000 0.000 0.200 176 D C 1.892 178.225 176.300 0.055 0.000 0.978 176 D CA 1.166 55.187 54.000 0.035 0.000 0.833 176 D CB -0.062 40.760 40.800 0.036 0.000 0.961 176 D HN 0.460 nan 8.370 nan 0.000 0.470 177 H N 1.385 120.427 119.070 -0.047 0.000 2.319 177 H HA -0.068 4.488 4.556 0.000 0.000 0.299 177 H C 1.863 177.145 175.328 -0.077 0.000 1.092 177 H CA 2.119 58.130 56.048 -0.062 0.000 1.302 177 H CB -0.330 29.390 29.762 -0.070 0.000 1.373 177 H HN 0.054 nan 8.280 nan 0.000 0.497 178 A N 0.746 123.468 122.820 -0.162 0.000 1.858 178 A HA -0.102 4.218 4.320 0.000 0.000 0.216 178 A C 2.773 180.250 177.584 -0.177 0.000 1.190 178 A CA 1.531 53.425 52.037 -0.239 0.000 0.617 178 A CB -1.060 17.844 19.000 -0.161 0.000 0.827 178 A HN 0.464 nan 8.150 nan 0.000 0.443 179 L N -0.443 120.722 121.223 -0.097 0.000 2.043 179 L HA -0.264 4.076 4.340 0.000 0.000 0.212 179 L C 2.286 179.113 176.870 -0.071 0.000 1.075 179 L CA 1.696 56.496 54.840 -0.067 0.000 0.752 179 L CB -0.737 41.306 42.059 -0.028 0.000 0.891 179 L HN 0.401 nan 8.230 nan 0.000 0.432 180 D N 0.216 120.576 120.400 -0.067 0.000 2.078 180 D HA -0.173 4.467 4.640 0.000 0.000 0.193 180 D C 2.256 178.501 176.300 -0.091 0.000 0.990 180 D CA 1.442 55.408 54.000 -0.055 0.000 0.827 180 D CB -0.136 40.655 40.800 -0.015 0.000 0.975 180 D HN 0.301 nan 8.370 nan 0.000 0.451 181 I N 0.850 121.323 120.570 -0.162 0.000 2.087 181 I HA -0.298 3.872 4.170 0.000 0.000 0.240 181 I C 2.592 178.618 176.117 -0.152 0.000 1.054 181 I CA 0.939 62.124 61.300 -0.190 0.000 1.311 181 I CB -0.623 37.184 38.000 -0.323 0.000 1.024 181 I HN -0.096 nan 8.210 nan 0.000 0.402 182 V N 0.663 120.482 119.914 -0.160 0.000 2.255 182 V HA -0.262 3.858 4.120 0.000 0.000 0.247 182 V C 2.547 178.590 176.094 -0.084 0.000 1.051 182 V CA 1.907 64.129 62.300 -0.130 0.000 1.018 182 V CB -0.785 30.956 31.823 -0.136 0.000 0.641 182 V HN 0.406 nan 8.190 nan 0.000 0.445 183 E N 0.480 120.641 120.200 -0.065 0.000 2.147 183 E HA -0.235 4.115 4.350 0.000 0.000 0.199 183 E C 1.800 178.375 176.600 -0.042 0.000 1.005 183 E CA 1.709 58.084 56.400 -0.040 0.000 0.810 183 E CB -0.536 29.147 29.700 -0.028 0.000 0.736 183 E HN 0.708 nan 8.360 nan 0.000 0.460 184 D N -0.895 119.477 120.400 -0.046 0.000 2.087 184 D HA -0.081 4.559 4.640 0.000 0.000 0.210 184 D C 1.642 177.918 176.300 -0.039 0.000 0.973 184 D CA 1.817 55.796 54.000 -0.034 0.000 0.882 184 D CB -0.251 40.532 40.800 -0.029 0.000 1.019 184 D HN 0.385 nan 8.370 nan 0.000 0.450 185 G N -2.616 106.162 108.800 -0.036 0.000 3.912 185 G HA2 0.342 4.302 3.960 0.000 0.000 0.203 185 G HA3 0.342 4.302 3.960 0.000 0.000 0.203 185 G C 0.973 175.864 174.900 -0.014 0.000 1.112 185 G CA 0.670 45.752 45.100 -0.030 0.000 0.871 185 G HN 0.597 nan 8.290 nan 0.000 0.549 186 G N 0.345 109.124 108.800 -0.035 0.000 2.184 186 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 186 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 186 G C 0.172 175.117 174.900 0.076 0.000 0.975 186 G CA 0.645 45.717 45.100 -0.047 0.000 0.642 186 G HN 0.771 nan 8.290 nan 0.000 0.536 187 E N 1.663 121.921 120.200 0.096 0.000 2.366 187 E HA 0.385 4.735 4.350 0.000 0.000 0.266 187 E C 0.403 177.156 176.600 0.255 0.000 1.015 187 E CA -0.243 56.258 56.400 0.169 0.000 0.906 187 E CB 0.174 29.923 29.700 0.081 0.000 0.979 187 E HN 0.661 nan 8.360 nan 0.000 0.443 188 H N 1.188 120.286 119.070 0.048 0.000 3.046 188 H HA 0.690 5.246 4.556 0.000 0.000 0.361 188 H C -1.646 173.733 175.328 0.085 0.000 1.235 188 H CA -1.007 55.069 56.048 0.046 0.000 1.146 188 H CB 0.797 30.586 29.762 0.044 0.000 1.859 188 H HN 0.431 nan 8.280 nan 0.000 0.548 189 A N 1.637 124.377 122.820 -0.132 0.000 2.344 189 A HA 0.479 4.799 4.320 0.000 0.000 0.307 189 A C 1.364 178.412 177.584 -0.894 0.000 1.151 189 A CA -0.476 51.312 52.037 -0.414 0.000 0.842 189 A CB 1.512 20.381 19.000 -0.219 0.000 1.350 189 A HN 0.883 nan 8.150 nan 0.000 0.459 190 M N 1.096 120.027 119.600 -1.115 0.000 2.108 190 M HA -0.191 4.289 4.480 0.000 0.000 0.261 190 M C 1.763 177.816 176.300 -0.411 0.000 1.066 190 M CA 2.494 57.234 55.300 -0.932 0.000 1.107 190 M CB -0.464 31.801 32.600 -0.558 0.000 1.356 190 M HN 0.870 nan 8.290 nan 0.000 0.406 191 N N -0.961 117.557 118.700 -0.304 0.000 2.443 191 N HA -0.189 4.551 4.740 0.000 0.000 0.184 191 N C 0.453 175.856 175.510 -0.179 0.000 1.037 191 N CA 1.597 54.534 53.050 -0.189 0.000 0.896 191 N CB -0.693 37.701 38.487 -0.155 0.000 0.959 191 N HN 0.461 nan 8.380 nan 0.000 0.442 192 D N 0.661 120.932 120.400 -0.215 0.000 2.224 192 D HA 0.084 4.724 4.640 0.000 0.000 0.205 192 D C 1.798 177.988 176.300 -0.184 0.000 0.965 192 D CA 0.788 54.699 54.000 -0.150 0.000 0.852 192 D CB 0.178 40.922 40.800 -0.093 0.000 0.947 192 D HN 0.439 nan 8.370 nan 0.000 0.494 193 I N -1.804 118.586 120.570 -0.300 0.000 3.565 193 I HA 0.104 4.274 4.170 0.000 0.000 0.287 193 I C 0.073 175.788 176.117 -0.670 0.000 1.193 193 I CA 0.077 61.081 61.300 -0.494 0.000 1.402 193 I CB 0.373 37.990 38.000 -0.639 0.000 1.284 193 I HN -0.200 nan 8.210 nan 0.000 0.454 194 F N 0.882 120.741 119.950 -0.152 0.000 2.483 194 F HA 0.599 5.126 4.527 0.000 0.000 0.329 194 F C 0.263 175.979 175.800 -0.140 0.000 1.064 194 F CA -0.848 57.070 58.000 -0.136 0.000 0.986 194 F CB 1.257 40.152 39.000 -0.174 0.000 1.218 194 F HN -0.192 nan 8.300 nan 0.000 0.484 195 R N 1.559 122.116 120.500 0.095 0.000 2.502 195 R HA 0.720 5.060 4.340 0.000 0.000 0.300 195 R C -1.267 175.029 176.300 -0.006 0.000 0.984 195 R CA -0.626 55.476 56.100 0.004 0.000 0.882 195 R CB 1.304 31.592 30.300 -0.021 0.000 1.180 195 R HN 0.793 nan 8.270 nan 0.000 0.444 196 A N 2.719 125.517 122.820 -0.037 0.000 2.583 196 A HA 0.368 4.688 4.320 0.000 0.000 0.249 196 A C 1.318 178.869 177.584 -0.055 0.000 1.035 196 A CA 1.287 53.295 52.037 -0.048 0.000 0.777 196 A CB -0.806 18.165 19.000 -0.049 0.000 0.942 196 A HN 1.635 nan 8.150 nan 0.000 0.516 197 G N 1.872 110.628 108.800 -0.073 0.000 2.231 197 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 197 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 197 G C -0.001 174.763 174.900 -0.225 0.000 0.996 197 G CA 0.223 45.248 45.100 -0.124 0.000 0.645 197 G HN 0.831 nan 8.290 nan 0.000 0.498 198 E N -0.225 119.887 120.200 -0.146 0.000 2.319 198 E HA 0.503 4.853 4.350 0.000 0.000 0.268 198 E C -0.611 175.920 176.600 -0.114 0.000 1.050 198 E CA -0.684 55.629 56.400 -0.144 0.000 0.878 198 E CB 0.860 30.582 29.700 0.037 0.000 1.066 198 E HN 0.392 nan 8.360 nan 0.000 0.406 199 Y N 0.658 120.999 120.300 0.068 0.000 2.336 199 Y HA 0.397 4.947 4.550 0.000 0.000 0.335 199 Y C 0.404 176.353 175.900 0.082 0.000 1.046 199 Y CA -0.856 57.279 58.100 0.059 0.000 1.198 199 Y CB 1.172 39.663 38.460 0.052 0.000 1.182 199 Y HN 0.467 nan 8.280 nan 0.000 0.502 200 A N 2.597 125.556 122.820 0.231 0.000 2.386 200 A HA 0.606 4.926 4.320 0.000 0.000 0.308 200 A C -1.354 176.320 177.584 0.149 0.000 1.128 200 A CA -0.921 51.210 52.037 0.157 0.000 0.789 200 A CB 1.106 20.092 19.000 -0.024 0.000 1.325 200 A HN 0.632 nan 8.150 nan 0.000 0.437 201 D N 0.962 121.453 120.400 0.151 0.000 2.381 201 D HA 0.464 5.104 4.640 0.000 0.000 0.235 201 D C -0.889 175.508 176.300 0.162 0.000 1.068 201 D CA 0.066 54.149 54.000 0.139 0.000 0.832 201 D CB 1.665 42.551 40.800 0.143 0.000 1.101 201 D HN 0.142 nan 8.370 nan 0.000 0.515 202 V N 1.825 121.762 119.914 0.038 0.000 2.350 202 V HA 0.663 4.783 4.120 0.000 0.000 0.276 202 V C 0.381 176.392 176.094 -0.137 0.000 1.028 202 V CA -0.769 61.452 62.300 -0.133 0.000 0.860 202 V CB 1.142 32.819 31.823 -0.243 0.000 0.990 202 V HN 0.633 nan 8.190 nan 0.000 0.453 203 A N 3.831 126.507 122.820 -0.240 0.000 2.325 203 A HA 1.008 5.329 4.320 0.000 0.000 0.333 203 A C 0.254 177.619 177.584 -0.365 0.000 1.155 203 A CA -0.013 51.801 52.037 -0.372 0.000 0.814 203 A CB 1.616 20.138 19.000 -0.798 0.000 1.206 203 A HN 1.259 nan 8.150 nan 0.000 0.482 204 G N -0.653 107.974 108.800 -0.289 0.000 2.632 204 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 204 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 204 G C -1.610 173.157 174.900 -0.221 0.000 1.465 204 G CA -0.464 44.484 45.100 -0.254 0.000 0.824 204 G HN 0.908 nan 8.290 nan 0.000 0.509 205 V N 2.265 122.041 119.914 -0.230 0.000 2.408 205 V HA 0.387 4.507 4.120 0.000 0.000 0.267 205 V C 1.408 177.371 176.094 -0.218 0.000 1.047 205 V CA 0.113 62.244 62.300 -0.282 0.000 0.937 205 V CB 0.515 32.076 31.823 -0.437 0.000 0.999 205 V HN 1.119 nan 8.190 nan 0.000 0.472 206 T N 3.621 118.064 114.554 -0.186 0.000 2.616 206 T HA 0.102 4.452 4.350 0.000 0.000 0.327 206 T C 0.194 174.846 174.700 -0.080 0.000 1.049 206 T CA -0.378 61.641 62.100 -0.135 0.000 1.022 206 T CB 0.262 69.044 68.868 -0.144 0.000 1.009 206 T HN 0.579 nan 8.240 nan 0.000 0.535 207 K N 0.581 120.941 120.400 -0.066 0.000 2.350 207 K HA 0.405 4.726 4.320 0.000 0.000 0.279 207 K C 0.726 177.307 176.600 -0.031 0.000 1.027 207 K CA -0.271 56.000 56.287 -0.026 0.000 0.969 207 K CB 0.539 33.015 32.500 -0.041 0.000 0.954 207 K HN 0.792 nan 8.250 nan 0.000 0.474 208 G N 2.090 110.898 108.800 0.014 0.000 2.355 208 G HA2 0.091 4.051 3.960 0.000 0.000 0.276 208 G HA3 0.091 4.051 3.960 0.000 0.000 0.276 208 G C -0.005 174.855 174.900 -0.068 0.000 1.198 208 G CA -0.461 44.621 45.100 -0.031 0.000 0.876 208 G HN 0.600 nan 8.290 nan 0.000 0.478 209 K N 2.122 122.471 120.400 -0.086 0.000 2.438 209 K HA 0.311 4.631 4.320 0.000 0.000 0.205 209 K C 1.472 178.036 176.600 -0.059 0.000 1.033 209 K CA 0.103 56.348 56.287 -0.070 0.000 1.089 209 K CB 0.942 33.398 32.500 -0.074 0.000 0.857 209 K HN 0.878 nan 8.250 nan 0.000 0.522 210 G N 2.030 110.791 108.800 -0.066 0.000 2.566 210 G HA2 -0.367 3.593 3.960 0.000 0.000 0.280 210 G HA3 -0.367 3.593 3.960 0.000 0.000 0.280 210 G C 0.080 174.965 174.900 -0.025 0.000 1.225 210 G CA 0.303 45.373 45.100 -0.049 0.000 0.966 210 G HN 0.328 nan 8.290 nan 0.000 0.560 211 T N -1.191 113.356 114.554 -0.011 0.000 2.909 211 T HA 0.720 5.070 4.350 0.000 0.000 0.286 211 T C -0.303 174.400 174.700 0.005 0.000 1.002 211 T CA -0.140 61.965 62.100 0.008 0.000 1.074 211 T CB 2.070 70.948 68.868 0.016 0.000 0.984 211 T HN 0.824 nan 8.240 nan 0.000 0.495 212 Q N 0.536 120.346 119.800 0.016 0.000 2.462 212 Q HA 0.547 4.887 4.340 0.000 0.000 0.285 212 Q C 0.079 176.106 176.000 0.045 0.000 1.035 212 Q CA -0.826 54.986 55.803 0.015 0.000 0.799 212 Q CB 2.189 30.921 28.738 -0.010 0.000 1.452 212 Q HN 1.015 nan 8.270 nan 0.000 0.404 213 G N 0.587 109.418 108.800 0.051 0.000 2.580 213 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 213 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 213 G C -1.847 173.131 174.900 0.130 0.000 1.212 213 G CA -0.992 44.159 45.100 0.086 0.000 0.939 213 G HN 0.297 nan 8.290 nan 0.000 0.513 214 P HA -0.105 nan 4.420 nan 0.000 0.216 214 P C 2.096 179.527 177.300 0.217 0.000 1.150 214 P CA 0.657 63.930 63.100 0.288 0.000 0.837 214 P CB 0.084 31.901 31.700 0.195 0.000 0.786 215 V N 0.486 120.478 119.914 0.130 0.000 2.255 215 V HA -0.280 3.840 4.120 0.000 0.000 0.247 215 V C 2.496 178.631 176.094 0.069 0.000 1.051 215 V CA 2.125 64.482 62.300 0.094 0.000 1.018 215 V CB -1.036 30.828 31.823 0.068 0.000 0.641 215 V HN 0.162 nan 8.190 nan 0.000 0.445 216 K N -0.085 120.341 120.400 0.043 0.000 2.076 216 K HA -0.123 4.197 4.320 0.000 0.000 0.204 216 K C 2.455 179.029 176.600 -0.043 0.000 1.051 216 K CA 1.072 57.360 56.287 0.001 0.000 0.949 216 K CB -0.107 32.388 32.500 -0.009 0.000 0.726 216 K HN 0.251 nan 8.250 nan 0.000 0.443 217 R N -0.847 119.619 120.500 -0.056 0.000 2.075 217 R HA -0.123 4.217 4.340 0.000 0.000 0.232 217 R C 0.735 176.760 176.300 -0.458 0.000 1.126 217 R CA 1.807 57.756 56.100 -0.252 0.000 0.963 217 R CB -0.003 30.162 30.300 -0.225 0.000 0.858 217 R HN 0.314 nan 8.270 nan 0.000 0.435 218 W N -1.176 120.132 121.300 0.012 0.000 2.714 218 W HA 0.373 5.033 4.660 0.000 0.000 0.353 218 W C 0.605 177.127 176.519 0.006 0.000 0.999 218 W CA 0.154 57.505 57.345 0.009 0.000 1.629 218 W CB 0.865 30.333 29.460 0.013 0.000 1.106 218 W HN 0.252 nan 8.180 nan 0.000 0.545 219 G N 1.992 110.887 108.800 0.159 0.000 2.273 219 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 219 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 219 G C -0.003 174.965 174.900 0.113 0.000 1.047 219 G CA 0.194 45.356 45.100 0.104 0.000 0.869 219 G HN 0.448 nan 8.290 nan 0.000 0.502 220 V N -2.908 117.084 119.914 0.131 0.000 2.686 220 V HA 0.666 4.786 4.120 0.000 0.000 0.295 220 V C 0.801 176.936 176.094 0.068 0.000 1.057 220 V CA -0.992 61.365 62.300 0.095 0.000 1.012 220 V CB 1.305 33.184 31.823 0.094 0.000 1.006 220 V HN 0.461 nan 8.190 nan 0.000 0.477 221 Q N 1.825 121.654 119.800 0.049 0.000 2.540 221 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 221 Q C -0.149 175.880 176.000 0.048 0.000 1.084 221 Q CA 0.272 56.100 55.803 0.043 0.000 0.956 221 Q CB 0.560 29.316 28.738 0.031 0.000 1.303 221 Q HN 0.722 nan 8.270 nan 0.000 0.509 222 K N 1.230 121.659 120.400 0.050 0.000 2.090 222 K HA 0.318 4.638 4.320 0.000 0.000 0.249 222 K C -0.236 176.402 176.600 0.064 0.000 0.995 222 K CA -0.870 55.453 56.287 0.059 0.000 0.914 222 K CB 0.750 33.283 32.500 0.055 0.000 1.057 222 K HN 0.348 nan 8.250 nan 0.000 0.462 223 R N 1.914 122.465 120.500 0.085 0.000 2.537 223 R HA 0.082 4.422 4.340 0.000 0.000 0.280 223 R C -0.002 176.365 176.300 0.113 0.000 1.058 223 R CA 0.078 56.240 56.100 0.104 0.000 1.057 223 R CB 0.228 30.620 30.300 0.153 0.000 0.973 223 R HN 0.322 nan 8.270 nan 0.000 0.438 224 K N 1.173 121.652 120.400 0.131 0.000 2.118 224 K HA 0.386 4.706 4.320 0.000 0.000 0.254 224 K C 0.985 177.657 176.600 0.121 0.000 0.961 224 K CA -0.004 56.351 56.287 0.114 0.000 0.876 224 K CB 1.456 34.012 32.500 0.094 0.000 1.077 224 K HN 0.757 nan 8.250 nan 0.000 0.440 225 G N 2.421 111.254 108.800 0.056 0.000 2.622 225 G HA2 -0.427 3.533 3.960 0.000 0.000 0.307 225 G HA3 -0.427 3.533 3.960 0.000 0.000 0.307 225 G C 1.005 175.879 174.900 -0.042 0.000 1.226 225 G CA 0.885 45.986 45.100 0.001 0.000 0.997 225 G HN 0.659 nan 8.290 nan 0.000 0.551 226 K N 0.113 120.417 120.400 -0.159 0.000 2.283 226 K HA -0.091 4.229 4.320 0.000 0.000 0.202 226 K C 2.224 178.715 176.600 -0.182 0.000 1.048 226 K CA 1.588 57.758 56.287 -0.193 0.000 0.948 226 K CB -0.235 32.109 32.500 -0.259 0.000 0.742 226 K HN 0.660 nan 8.250 nan 0.000 0.458 227 H N -0.571 118.521 119.070 0.036 0.000 2.462 227 H HA -0.006 4.550 4.556 0.000 0.000 0.292 227 H C 1.813 177.196 175.328 0.092 0.000 1.049 227 H CA 1.170 57.247 56.048 0.048 0.000 1.334 227 H CB 0.019 29.790 29.762 0.015 0.000 1.404 227 H HN 0.294 nan 8.280 nan 0.000 0.544 228 A N 0.958 123.873 122.820 0.158 0.000 2.168 228 A HA -0.079 4.241 4.320 0.000 0.000 0.215 228 A C 2.307 179.956 177.584 0.109 0.000 1.152 228 A CA 0.742 52.857 52.037 0.130 0.000 0.716 228 A CB -0.196 18.857 19.000 0.087 0.000 0.794 228 A HN 0.243 nan 8.150 nan 0.000 0.465 229 R N -1.100 119.456 120.500 0.093 0.000 2.308 229 R HA 0.064 4.404 4.340 0.000 0.000 0.202 229 R C 1.222 177.582 176.300 0.100 0.000 0.898 229 R CA 0.124 56.267 56.100 0.072 0.000 1.046 229 R CB 0.165 30.486 30.300 0.036 0.000 1.026 229 R HN 0.422 nan 8.270 nan 0.000 0.512 230 Q N -0.606 119.303 119.800 0.182 0.000 2.435 230 Q HA 0.086 4.426 4.340 0.000 0.000 0.207 230 Q C 1.107 177.260 176.000 0.255 0.000 0.956 230 Q CA 1.183 57.140 55.803 0.258 0.000 0.917 230 Q CB 0.880 29.831 28.738 0.354 0.000 0.997 230 Q HN 0.523 nan 8.270 nan 0.000 0.497 231 G N -1.559 107.329 108.800 0.148 0.000 2.425 231 G HA2 -0.111 3.849 3.960 0.000 0.000 0.177 231 G HA3 -0.111 3.849 3.960 0.000 0.000 0.177 231 G C -0.643 174.054 174.900 -0.338 0.000 0.999 231 G CA -0.707 44.260 45.100 -0.222 0.000 0.723 231 G HN 0.128 nan 8.290 nan 0.000 0.491 232 W N 0.757 122.073 121.300 0.026 0.000 2.475 232 W HA 0.630 5.290 4.660 0.000 0.000 0.320 232 W C 0.542 177.080 176.519 0.032 0.000 1.022 232 W CA -0.712 56.648 57.345 0.025 0.000 1.240 232 W CB 1.200 30.675 29.460 0.025 0.000 1.328 232 W HN 0.061 nan 8.180 nan 0.000 0.439 233 R N 0.954 121.569 120.500 0.191 0.000 2.197 233 R HA 0.156 4.496 4.340 0.000 0.000 0.188 233 R C 0.993 177.363 176.300 0.116 0.000 1.015 233 R CA 0.289 56.468 56.100 0.131 0.000 1.132 233 R CB 0.513 30.858 30.300 0.075 0.000 1.134 233 R HN 0.211 nan 8.270 nan 0.000 0.560 234 R N 1.402 121.964 120.500 0.104 0.000 2.865 234 R HA 0.332 4.672 4.340 0.000 0.000 0.370 234 R C -0.521 175.842 176.300 0.103 0.000 1.168 234 R CA -0.141 56.013 56.100 0.090 0.000 1.058 234 R CB 0.836 31.175 30.300 0.066 0.000 1.419 234 R HN -0.097 nan 8.270 nan 0.000 0.580 235 R N 1.244 121.824 120.500 0.135 0.000 2.686 235 R HA 0.421 4.761 4.340 0.000 0.000 0.286 235 R C 0.408 176.762 176.300 0.089 0.000 0.969 235 R CA -0.845 55.337 56.100 0.136 0.000 0.898 235 R CB 2.034 32.472 30.300 0.230 0.000 1.183 235 R HN 0.157 nan 8.270 nan 0.000 0.456 236 I N -0.873 119.728 120.570 0.053 0.000 3.060 236 I HA 0.157 4.327 4.170 0.000 0.000 0.285 236 I C 1.349 177.446 176.117 -0.033 0.000 1.190 236 I CA -0.005 61.299 61.300 0.006 0.000 1.363 236 I CB 0.537 38.531 38.000 -0.010 0.000 1.396 236 I HN 0.713 nan 8.210 nan 0.000 0.607 237 G N 3.461 112.220 108.800 -0.068 0.000 2.459 237 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 237 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 237 G C 0.480 175.312 174.900 -0.113 0.000 1.183 237 G CA 1.002 46.032 45.100 -0.117 0.000 0.776 237 G HN 1.007 nan 8.290 nan 0.000 0.552 238 N N -1.777 116.874 118.700 -0.081 0.000 2.823 238 N HA 0.233 4.973 4.740 0.000 0.000 0.251 238 N C -0.036 175.439 175.510 -0.057 0.000 1.392 238 N CA -0.749 52.258 53.050 -0.073 0.000 0.864 238 N CB 1.027 39.467 38.487 -0.078 0.000 1.481 238 N HN -0.029 nan 8.380 nan 0.000 0.508 239 L N -0.142 121.051 121.223 -0.050 0.000 2.591 239 L HA 0.352 4.692 4.340 0.000 0.000 0.228 239 L C 1.022 177.866 176.870 -0.045 0.000 1.133 239 L CA 0.531 55.343 54.840 -0.046 0.000 0.880 239 L CB -0.606 41.432 42.059 -0.035 0.000 1.033 239 L HN 0.920 nan 8.230 nan 0.000 0.450 240 G N -0.430 108.346 108.800 -0.041 0.000 2.361 240 G HA2 0.115 4.075 3.960 0.000 0.000 0.305 240 G HA3 0.115 4.075 3.960 0.000 0.000 0.305 240 G C -3.050 171.846 174.900 -0.007 0.000 1.367 240 G CA -0.896 44.189 45.100 -0.025 0.000 0.951 240 G HN -0.201 nan 8.290 nan 0.000 0.615 241 P HA 0.185 nan 4.420 nan 0.000 0.279 241 P C 0.444 177.825 177.300 0.136 0.000 1.282 241 P CA -0.502 62.640 63.100 0.069 0.000 0.788 241 P CB 0.999 32.739 31.700 0.066 0.000 1.139 242 W N 0.624 121.908 121.300 -0.026 0.000 2.335 242 W HA -0.049 4.611 4.660 0.000 0.000 0.311 242 W C -0.088 176.419 176.519 -0.019 0.000 1.213 242 W CA 1.365 58.697 57.345 -0.021 0.000 1.274 242 W CB -0.633 28.815 29.460 -0.020 0.000 1.148 242 W HN 0.278 nan 8.180 nan 0.000 0.498 243 N N 0.653 119.516 118.700 0.272 0.000 2.314 243 N HA 0.218 4.958 4.740 0.000 0.000 0.294 243 N C -2.496 173.054 175.510 0.067 0.000 1.029 243 N CA -1.212 51.915 53.050 0.128 0.000 0.845 243 N CB 1.788 40.292 38.487 0.029 0.000 1.321 243 N HN -0.170 nan 8.380 nan 0.000 0.481 244 P HA 0.097 nan 4.420 nan 0.000 0.268 244 P C -0.280 177.064 177.300 0.073 0.000 1.205 244 P CA -0.114 63.016 63.100 0.050 0.000 0.771 244 P CB 0.595 32.310 31.700 0.025 0.000 0.858 245 S N 2.998 118.750 115.700 0.086 0.000 3.593 245 S HA 0.080 4.550 4.470 0.000 0.000 0.224 245 S C 0.731 175.358 174.600 0.045 0.000 1.333 245 S CA -0.323 57.931 58.200 0.091 0.000 1.164 245 S CB -0.950 62.317 63.200 0.110 0.000 1.281 245 S HN 0.518 nan 8.310 nan 0.000 0.457 246 R N -1.958 118.560 120.500 0.030 0.000 2.733 246 R HA 0.550 4.890 4.340 0.000 0.000 0.272 246 R C -1.926 174.375 176.300 0.001 0.000 1.029 246 R CA -1.043 55.064 56.100 0.012 0.000 0.888 246 R CB 0.720 31.027 30.300 0.011 0.000 1.251 246 R HN -0.028 nan 8.270 nan 0.000 0.464 247 V N 1.994 121.904 119.914 -0.007 0.000 2.333 247 V HA 0.358 4.478 4.120 0.000 0.000 0.274 247 V C 0.505 176.585 176.094 -0.023 0.000 1.028 247 V CA -0.612 61.677 62.300 -0.018 0.000 0.851 247 V CB 0.993 32.804 31.823 -0.020 0.000 1.000 247 V HN 0.545 nan 8.190 nan 0.000 0.456 248 R N 2.572 123.053 120.500 -0.032 0.000 2.590 248 R HA 0.081 4.421 4.340 0.000 0.000 0.274 248 R C 1.532 177.798 176.300 -0.056 0.000 1.061 248 R CA 0.479 56.556 56.100 -0.039 0.000 1.081 248 R CB 0.731 31.005 30.300 -0.044 0.000 0.984 248 R HN 0.904 nan 8.270 nan 0.000 0.448 249 S N 0.094 115.765 115.700 -0.048 0.000 2.603 249 S HA -0.112 4.358 4.470 0.000 0.000 0.229 249 S C 1.531 176.067 174.600 -0.106 0.000 0.972 249 S CA 1.133 59.300 58.200 -0.055 0.000 0.935 249 S CB -0.158 63.028 63.200 -0.024 0.000 0.769 249 S HN 0.813 nan 8.310 nan 0.000 0.536 250 T N -0.178 114.304 114.554 -0.121 0.000 3.100 250 T HA 0.198 4.548 4.350 0.000 0.000 0.253 250 T C 0.653 175.188 174.700 -0.275 0.000 1.118 250 T CA 0.225 62.218 62.100 -0.178 0.000 1.058 250 T CB -0.705 68.091 68.868 -0.119 0.000 0.953 250 T HN 0.528 nan 8.240 nan 0.000 0.515 251 V N 1.434 121.204 119.914 -0.240 0.000 2.530 251 V HA 0.494 4.614 4.120 0.000 0.000 0.282 251 V C -2.585 173.259 176.094 -0.416 0.000 1.048 251 V CA -2.597 59.544 62.300 -0.265 0.000 0.997 251 V CB 0.671 32.401 31.823 -0.155 0.000 0.987 251 V HN 0.098 nan 8.190 nan 0.000 0.477 252 P HA 0.196 nan 4.420 nan 0.000 0.264 252 P C -0.743 176.389 177.300 -0.279 0.000 1.229 252 P CA 0.419 63.048 63.100 -0.785 0.000 0.780 252 P CB 0.373 31.783 31.700 -0.484 0.000 0.808 253 Q N 0.806 120.535 119.800 -0.118 0.000 2.451 253 Q HA 0.243 4.583 4.340 0.000 0.000 0.281 253 Q C -0.057 176.105 176.000 0.269 0.000 1.099 253 Q CA -1.009 54.847 55.803 0.090 0.000 0.806 253 Q CB 2.102 30.866 28.738 0.043 0.000 1.419 253 Q HN 0.453 nan 8.270 nan 0.000 0.427 254 Q N 0.442 120.351 119.800 0.183 0.000 2.479 254 Q HA 0.334 4.674 4.340 0.000 0.000 0.267 254 Q C -0.382 175.712 176.000 0.158 0.000 1.071 254 Q CA 1.175 57.076 55.803 0.163 0.000 0.935 254 Q CB 0.486 29.285 28.738 0.102 0.000 1.295 254 Q HN 0.812 nan 8.270 nan 0.000 0.476 255 G N 1.497 110.369 108.800 0.120 0.000 2.345 255 G HA2 -0.042 3.918 3.960 0.000 0.000 0.285 255 G HA3 -0.042 3.918 3.960 0.000 0.000 0.285 255 G C -1.521 173.426 174.900 0.079 0.000 1.297 255 G CA -0.831 44.332 45.100 0.104 0.000 0.875 255 G HN 0.546 nan 8.290 nan 0.000 0.506 256 Q N 1.083 120.938 119.800 0.092 0.000 2.274 256 Q HA 0.409 4.749 4.340 0.000 0.000 0.280 256 Q C 0.174 176.255 176.000 0.135 0.000 1.047 256 Q CA 0.906 56.770 55.803 0.101 0.000 0.907 256 Q CB 0.527 29.352 28.738 0.145 0.000 1.171 256 Q HN 0.891 nan 8.270 nan 0.000 0.381 257 T N -0.169 114.408 114.554 0.039 0.000 2.841 257 T HA 0.740 5.090 4.350 0.000 0.000 0.285 257 T C 0.162 174.725 174.700 -0.229 0.000 0.991 257 T CA -0.056 62.035 62.100 -0.015 0.000 0.966 257 T CB 1.771 70.603 68.868 -0.061 0.000 0.962 257 T HN 0.814 nan 8.240 nan 0.000 0.438 258 G N 1.649 110.081 108.800 -0.612 0.000 2.756 258 G HA2 0.158 4.118 3.960 0.000 0.000 0.678 258 G HA3 0.158 4.118 3.960 0.000 0.000 0.678 258 G C -0.338 174.114 174.900 -0.747 0.000 1.349 258 G CA -0.029 44.690 45.100 -0.635 0.000 0.847 258 G HN 2.105 nan 8.290 nan 0.000 0.548 259 Y N -0.033 119.974 120.300 -0.488 0.000 3.234 259 Y HA -0.220 4.330 4.550 0.000 0.000 0.207 259 Y C 0.562 176.334 175.900 -0.214 0.000 1.316 259 Y CA 1.863 59.797 58.100 -0.277 0.000 1.309 259 Y CB -1.765 36.588 38.460 -0.179 0.000 1.408 259 Y HN 0.904 nan 8.280 nan 0.000 0.544 260 H N -0.466 118.519 119.070 -0.142 0.000 2.731 260 H HA 0.458 5.014 4.556 0.000 0.000 0.368 260 H C -0.257 174.962 175.328 -0.183 0.000 1.168 260 H CA -0.884 55.082 56.048 -0.137 0.000 1.181 260 H CB 1.262 30.975 29.762 -0.082 0.000 1.743 260 H HN 0.341 nan 8.280 nan 0.000 0.547 261 Q N 2.351 122.138 119.800 -0.021 0.000 2.267 261 Q HA 0.248 4.588 4.340 0.000 0.000 0.255 261 Q C -0.764 175.213 176.000 -0.039 0.000 0.923 261 Q CA -0.752 54.994 55.803 -0.096 0.000 0.925 261 Q CB 0.596 29.256 28.738 -0.129 0.000 1.195 261 Q HN 0.458 nan 8.270 nan 0.000 0.417 262 R N 2.280 122.733 120.500 -0.078 0.000 2.750 262 R HA 0.453 4.793 4.340 0.000 0.000 0.281 262 R C -1.116 175.136 176.300 -0.080 0.000 0.972 262 R CA -0.667 55.416 56.100 -0.028 0.000 0.912 262 R CB 2.285 32.556 30.300 -0.048 0.000 1.187 262 R HN 0.597 nan 8.270 nan 0.000 0.464 263 T N 1.708 116.247 114.554 -0.026 0.000 3.155 263 T HA 0.160 4.510 4.350 0.000 0.000 0.384 263 T C -0.274 174.429 174.700 0.006 0.000 1.351 263 T CA -0.521 61.553 62.100 -0.044 0.000 1.198 263 T CB 0.619 69.469 68.868 -0.029 0.000 1.106 263 T HN 0.283 nan 8.240 nan 0.000 0.564 264 E N 2.563 122.751 120.200 -0.020 0.000 2.351 264 E HA 0.248 4.598 4.350 0.000 0.000 0.266 264 E C -0.341 176.266 176.600 0.012 0.000 1.031 264 E CA -0.264 56.130 56.400 -0.010 0.000 0.911 264 E CB 0.258 29.935 29.700 -0.039 0.000 0.986 264 E HN 0.270 nan 8.360 nan 0.000 0.446 265 L N 4.020 125.250 121.223 0.012 0.000 2.399 265 L HA 0.252 4.592 4.340 0.000 0.000 0.265 265 L C 0.116 176.975 176.870 -0.019 0.000 1.089 265 L CA -0.062 54.783 54.840 0.009 0.000 0.802 265 L CB 0.558 42.617 42.059 0.001 0.000 1.180 265 L HN 0.612 nan 8.230 nan 0.000 0.454 266 N N 0.869 119.552 118.700 -0.028 0.000 2.699 266 N HA -0.205 4.535 4.740 0.000 0.000 0.256 266 N C -0.766 174.702 175.510 -0.069 0.000 0.993 266 N CA 0.704 53.687 53.050 -0.111 0.000 0.759 266 N CB -0.959 37.355 38.487 -0.288 0.000 0.906 266 N HN 0.387 nan 8.380 nan 0.000 0.541 267 K N 1.050 121.485 120.400 0.058 0.000 2.273 267 K HA 0.124 4.444 4.320 0.000 0.000 0.287 267 K C 0.810 177.540 176.600 0.217 0.000 1.089 267 K CA -0.349 55.998 56.287 0.100 0.000 0.909 267 K CB 1.128 33.675 32.500 0.078 0.000 1.123 267 K HN 0.289 nan 8.250 nan 0.000 0.473 268 R N 3.655 124.333 120.500 0.297 0.000 2.489 268 R HA 0.105 4.445 4.340 0.000 0.000 0.287 268 R C -0.327 176.055 176.300 0.137 0.000 1.053 268 R CA -0.234 56.072 56.100 0.343 0.000 1.036 268 R CB 0.367 30.894 30.300 0.377 0.000 0.966 268 R HN 0.474 nan 8.270 nan 0.000 0.432 269 L N 6.671 127.925 121.223 0.052 0.000 2.283 269 L HA 0.139 4.479 4.340 0.000 0.000 0.287 269 L C 1.118 177.985 176.870 -0.004 0.000 1.073 269 L CA -0.611 54.226 54.840 -0.005 0.000 0.822 269 L CB 1.147 43.157 42.059 -0.080 0.000 1.186 269 L HN 0.735 nan 8.230 nan 0.000 0.436 270 I N 1.257 121.840 120.570 0.021 0.000 2.500 270 I HA 0.030 4.200 4.170 0.000 0.000 0.252 270 I C 0.478 176.606 176.117 0.017 0.000 1.142 270 I CA 1.159 62.474 61.300 0.025 0.000 1.451 270 I CB -0.532 37.495 38.000 0.046 0.000 1.093 270 I HN 0.684 nan 8.210 nan 0.000 0.430 271 D N -0.571 119.839 120.400 0.018 0.000 2.747 271 D HA 0.358 4.998 4.640 0.000 0.000 0.218 271 D C -1.170 175.109 176.300 -0.034 0.000 1.230 271 D CA -0.351 53.654 54.000 0.008 0.000 0.774 271 D CB 1.362 42.200 40.800 0.063 0.000 1.667 271 D HN -0.077 nan 8.370 nan 0.000 0.499 272 I N 2.603 123.099 120.570 -0.124 0.000 2.404 272 I HA 0.852 5.022 4.170 0.000 0.000 0.293 272 I C 0.931 176.823 176.117 -0.376 0.000 0.992 272 I CA -0.528 60.620 61.300 -0.253 0.000 1.149 272 I CB 1.795 39.671 38.000 -0.206 0.000 1.315 272 I HN 0.488 nan 8.210 nan 0.000 0.446 273 G N 4.311 112.650 108.800 -0.767 0.000 2.731 273 G HA2 0.596 4.556 3.960 0.000 0.000 0.309 273 G HA3 0.596 4.556 3.960 0.000 0.000 0.309 273 G C -1.928 172.519 174.900 -0.754 0.000 1.273 273 G CA -0.331 44.334 45.100 -0.724 0.000 0.798 273 G HN 0.577 nan 8.290 nan 0.000 0.509 274 E N -1.445 118.552 120.200 -0.339 0.000 2.352 274 E HA 0.528 4.878 4.350 0.000 0.000 0.280 274 E C -0.051 176.658 176.600 0.182 0.000 0.930 274 E CA 0.207 56.586 56.400 -0.036 0.000 0.765 274 E CB 1.812 31.489 29.700 -0.039 0.000 1.219 274 E HN 1.936 nan 8.360 nan 0.000 0.434 275 G N 2.966 111.919 108.800 0.256 0.000 2.295 275 G HA2 -0.106 3.854 3.960 0.000 0.000 0.195 275 G HA3 -0.106 3.854 3.960 0.000 0.000 0.195 275 G C -0.773 174.242 174.900 0.192 0.000 1.269 275 G CA 0.076 45.294 45.100 0.197 0.000 1.170 275 G HN 0.668 nan 8.290 nan 0.000 0.511 276 D N -0.465 120.002 120.400 0.112 0.000 2.571 276 D HA 0.312 4.952 4.640 0.000 0.000 0.239 276 D C 1.114 177.405 176.300 -0.014 0.000 1.267 276 D CA 0.297 54.322 54.000 0.041 0.000 0.823 276 D CB 0.636 41.458 40.800 0.036 0.000 1.056 276 D HN 0.368 nan 8.370 nan 0.000 0.494 277 E N 1.322 121.527 120.200 0.007 0.000 2.118 277 E HA -0.095 4.255 4.350 0.000 0.000 0.195 277 E C -0.625 175.894 176.600 -0.135 0.000 0.992 277 E CA 1.620 58.006 56.400 -0.024 0.000 0.804 277 E CB -0.709 29.040 29.700 0.082 0.000 0.741 277 E HN 0.401 nan 8.360 nan 0.000 0.458 278 P HA 0.053 nan 4.420 nan 0.000 0.252 278 P C -0.285 176.958 177.300 -0.096 0.000 1.218 278 P CA 0.438 63.392 63.100 -0.244 0.000 0.807 278 P CB 0.306 31.727 31.700 -0.465 0.000 1.072 279 T N 1.045 115.555 114.554 -0.073 0.000 2.908 279 T HA 0.126 4.476 4.350 0.000 0.000 0.325 279 T C 0.553 175.040 174.700 -0.356 0.000 1.092 279 T CA 0.273 62.307 62.100 -0.110 0.000 1.125 279 T CB 0.680 69.525 68.868 -0.039 0.000 1.016 279 T HN -0.213 nan 8.240 nan 0.000 0.550 280 V N 2.051 121.548 119.914 -0.695 0.000 2.732 280 V HA 0.238 4.358 4.120 0.000 0.000 0.310 280 V C 0.035 175.932 176.094 -0.329 0.000 1.053 280 V CA -1.037 60.925 62.300 -0.564 0.000 0.957 280 V CB 1.870 33.197 31.823 -0.827 0.000 1.018 280 V HN 0.817 nan 8.190 nan 0.000 0.452 281 D N 2.704 122.978 120.400 -0.209 0.000 2.401 281 D HA 0.387 5.027 4.640 0.000 0.000 0.254 281 D C 1.098 177.334 176.300 -0.108 0.000 1.192 281 D CA 1.553 55.478 54.000 -0.124 0.000 0.885 281 D CB 0.994 41.745 40.800 -0.081 0.000 1.147 281 D HN 0.995 nan 8.370 nan 0.000 0.478 282 G N 1.601 110.355 108.800 -0.077 0.000 2.175 282 G HA2 0.012 3.972 3.960 0.000 0.000 0.244 282 G HA3 0.012 3.972 3.960 0.000 0.000 0.244 282 G C 0.647 175.521 174.900 -0.044 0.000 0.982 282 G CA 0.209 45.279 45.100 -0.050 0.000 0.641 282 G HN 1.312 nan 8.290 nan 0.000 0.527 283 G N -1.360 107.391 108.800 -0.082 0.000 2.705 283 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 283 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 283 G C -0.206 174.672 174.900 -0.037 0.000 1.285 283 G CA -0.183 44.892 45.100 -0.041 0.000 0.800 283 G HN 1.235 nan 8.290 nan 0.000 0.611 284 F N 0.395 120.399 119.950 0.091 0.000 2.578 284 F HA 0.301 4.828 4.527 0.000 0.000 0.381 284 F C 1.688 177.556 175.800 0.112 0.000 1.069 284 F CA 0.056 58.114 58.000 0.096 0.000 1.231 284 F CB 0.839 39.923 39.000 0.140 0.000 1.086 284 F HN 0.408 nan 8.300 nan 0.000 0.564 285 V N 5.465 125.519 119.914 0.234 0.000 2.644 285 V HA -0.147 3.973 4.120 0.000 0.000 0.305 285 V C 0.881 177.084 176.094 0.183 0.000 1.053 285 V CA -0.179 62.215 62.300 0.156 0.000 1.186 285 V CB -0.138 31.747 31.823 0.103 0.000 0.895 285 V HN 0.944 nan 8.190 nan 0.000 0.490 286 N N 2.103 120.886 118.700 0.139 0.000 2.725 286 N HA -0.252 4.488 4.740 0.000 0.000 0.249 286 N C -0.212 175.427 175.510 0.215 0.000 1.103 286 N CA 1.732 54.861 53.050 0.131 0.000 0.707 286 N CB -0.678 37.869 38.487 0.100 0.000 1.043 286 N HN 0.952 nan 8.380 nan 0.000 0.553 287 Y N -1.294 119.050 120.300 0.073 0.000 3.141 287 Y HA 0.501 5.051 4.550 0.000 0.000 0.143 287 Y C 1.272 177.217 175.900 0.076 0.000 0.894 287 Y CA 1.533 59.675 58.100 0.070 0.000 1.894 287 Y CB 0.362 38.876 38.460 0.090 0.000 1.324 287 Y HN 0.126 nan 8.280 nan 0.000 0.280 288 G N 0.560 109.457 108.800 0.162 0.000 2.356 288 G HA2 0.179 4.139 3.960 0.000 0.000 0.266 288 G HA3 0.179 4.139 3.960 0.000 0.000 0.266 288 G C -1.701 173.329 174.900 0.217 0.000 1.312 288 G CA -0.825 44.298 45.100 0.038 0.000 0.922 288 G HN 0.164 nan 8.290 nan 0.000 0.480 289 E N -0.937 119.333 120.200 0.117 0.000 2.214 289 E HA 0.573 4.923 4.350 0.000 0.000 0.274 289 E C -0.708 176.008 176.600 0.193 0.000 0.977 289 E CA -0.756 55.737 56.400 0.156 0.000 0.827 289 E CB 2.698 32.436 29.700 0.063 0.000 1.130 289 E HN 0.314 nan 8.360 nan 0.000 0.394 290 V N 2.359 122.418 119.914 0.242 0.000 2.398 290 V HA 0.270 4.390 4.120 0.000 0.000 0.286 290 V C -0.737 175.437 176.094 0.133 0.000 1.026 290 V CA -0.396 62.032 62.300 0.213 0.000 0.868 290 V CB 1.531 33.501 31.823 0.244 0.000 0.982 290 V HN 0.671 nan 8.190 nan 0.000 0.443 291 D N 3.191 123.670 120.400 0.132 0.000 2.337 291 D HA 0.599 5.239 4.640 0.000 0.000 0.238 291 D C -0.084 176.298 176.300 0.136 0.000 1.331 291 D CA 0.762 54.833 54.000 0.118 0.000 0.967 291 D CB 0.967 41.816 40.800 0.081 0.000 1.382 291 D HN 0.876 nan 8.370 nan 0.000 0.549 292 G N 2.206 111.120 108.800 0.191 0.000 2.351 292 G HA2 0.206 4.166 3.960 0.000 0.000 0.279 292 G HA3 0.206 4.166 3.960 0.000 0.000 0.279 292 G C -2.972 172.061 174.900 0.221 0.000 1.297 292 G CA -0.829 44.373 45.100 0.170 0.000 0.886 292 G HN 0.175 nan 8.290 nan 0.000 0.493 293 P HA 0.438 nan 4.420 nan 0.000 0.264 293 P C -1.058 176.334 177.300 0.154 0.000 1.193 293 P CA 0.553 63.685 63.100 0.055 0.000 0.763 293 P CB 0.039 31.770 31.700 0.052 0.000 0.810 294 Y N -0.245 120.075 120.300 0.032 0.000 2.705 294 Y HA 0.824 5.374 4.550 0.000 0.000 0.332 294 Y C -1.217 174.672 175.900 -0.018 0.000 1.221 294 Y CA -1.113 57.005 58.100 0.030 0.000 1.059 294 Y CB 0.631 39.115 38.460 0.041 0.000 1.298 294 Y HN 0.158 nan 8.280 nan 0.000 0.459 295 T N 2.557 117.258 114.554 0.244 0.000 2.952 295 T HA 0.510 4.860 4.350 0.000 0.000 0.305 295 T C -1.277 173.540 174.700 0.196 0.000 1.064 295 T CA -0.648 61.504 62.100 0.086 0.000 1.008 295 T CB 1.370 70.162 68.868 -0.125 0.000 1.078 295 T HN 0.681 nan 8.240 nan 0.000 0.459 296 L N 2.984 124.303 121.223 0.160 0.000 2.264 296 L HA 0.536 4.876 4.340 0.000 0.000 0.287 296 L C -0.443 176.474 176.870 0.079 0.000 1.039 296 L CA -0.939 53.974 54.840 0.123 0.000 0.829 296 L CB 1.089 43.224 42.059 0.126 0.000 1.211 296 L HN 0.358 nan 8.230 nan 0.000 0.427 297 V N 3.887 123.852 119.914 0.085 0.000 2.407 297 V HA 0.171 4.291 4.120 0.000 0.000 0.278 297 V C 0.527 176.662 176.094 0.069 0.000 1.037 297 V CA -0.777 61.578 62.300 0.091 0.000 0.900 297 V CB 1.560 33.464 31.823 0.134 0.000 0.983 297 V HN 0.632 nan 8.190 nan 0.000 0.459 298 K N 3.949 124.394 120.400 0.075 0.000 2.447 298 K HA 0.416 4.736 4.320 0.000 0.000 0.281 298 K C 0.793 177.424 176.600 0.052 0.000 1.031 298 K CA 1.154 57.482 56.287 0.069 0.000 1.019 298 K CB -0.004 32.550 32.500 0.089 0.000 0.918 298 K HN 1.112 nan 8.250 nan 0.000 0.476 299 G N 2.484 111.307 108.800 0.039 0.000 2.542 299 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 299 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 299 G C -0.653 174.252 174.900 0.008 0.000 1.286 299 G CA -0.168 44.945 45.100 0.022 0.000 0.904 299 G HN 0.869 nan 8.290 nan 0.000 0.577 300 S N -1.496 114.200 115.700 -0.007 0.000 2.654 300 S HA 0.784 5.254 4.470 0.000 0.000 0.283 300 S C -0.402 174.175 174.600 -0.039 0.000 1.180 300 S CA -0.213 57.972 58.200 -0.025 0.000 1.021 300 S CB 2.294 65.476 63.200 -0.031 0.000 1.018 300 S HN 1.625 nan 8.310 nan 0.000 0.532 301 V N 2.855 122.734 119.914 -0.059 0.000 2.577 301 V HA 0.459 4.579 4.120 0.000 0.000 0.303 301 V C -2.368 173.666 176.094 -0.099 0.000 1.042 301 V CA -2.029 60.219 62.300 -0.087 0.000 0.872 301 V CB 2.020 33.782 31.823 -0.101 0.000 0.998 301 V HN 0.892 nan 8.190 nan 0.000 0.423 302 P HA 0.304 nan 4.420 nan 0.000 0.261 302 P C 0.165 177.394 177.300 -0.118 0.000 1.183 302 P CA 1.055 64.087 63.100 -0.115 0.000 0.761 302 P CB 0.558 32.182 31.700 -0.127 0.000 0.785 303 G N 3.729 112.472 108.800 -0.096 0.000 2.459 303 G HA2 0.016 3.976 3.960 0.000 0.000 0.685 303 G HA3 0.016 3.976 3.960 0.000 0.000 0.685 303 G C -3.379 171.488 174.900 -0.055 0.000 1.303 303 G CA -0.883 44.171 45.100 -0.077 0.000 0.907 303 G HN 0.503 nan 8.290 nan 0.000 0.632 304 P HA 0.407 nan 4.420 nan 0.000 0.281 304 P C -0.891 176.402 177.300 -0.012 0.000 1.281 304 P CA -0.504 62.589 63.100 -0.012 0.000 0.811 304 P CB 0.887 32.597 31.700 0.017 0.000 1.154 305 D N 0.950 121.344 120.400 -0.010 0.000 2.417 305 D HA 0.096 4.736 4.640 0.000 0.000 0.250 305 D C 0.631 177.004 176.300 0.122 0.000 1.166 305 D CA 0.516 54.500 54.000 -0.026 0.000 0.881 305 D CB 0.175 40.958 40.800 -0.028 0.000 1.164 305 D HN 0.419 nan 8.370 nan 0.000 0.467 306 K N 0.086 120.593 120.400 0.178 0.000 3.384 306 K HA -0.122 4.198 4.320 0.000 0.000 0.249 306 K C 0.416 177.184 176.600 0.281 0.000 1.267 306 K CA 0.159 56.616 56.287 0.284 0.000 0.906 306 K CB -0.571 32.049 32.500 0.199 0.000 1.592 306 K HN 0.287 nan 8.250 nan 0.000 0.549 307 R N 1.606 122.217 120.500 0.186 0.000 2.349 307 R HA 0.283 4.623 4.340 0.000 0.000 0.299 307 R C -0.458 175.893 176.300 0.085 0.000 1.027 307 R CA -0.637 55.550 56.100 0.146 0.000 0.958 307 R CB 0.689 31.015 30.300 0.042 0.000 1.047 307 R HN 0.057 nan 8.270 nan 0.000 0.468 308 L N 5.802 127.034 121.223 0.015 0.000 2.530 308 L HA 0.070 4.410 4.340 0.000 0.000 0.273 308 L C -0.643 176.071 176.870 -0.261 0.000 1.141 308 L CA 0.210 54.874 54.840 -0.293 0.000 0.905 308 L CB 0.582 42.502 42.059 -0.232 0.000 1.202 308 L HN 0.315 nan 8.230 nan 0.000 0.473 309 V N 3.799 123.525 119.914 -0.314 0.000 2.513 309 V HA 0.687 4.807 4.120 0.000 0.000 0.299 309 V C 0.039 175.882 176.094 -0.418 0.000 1.035 309 V CA -0.931 61.153 62.300 -0.360 0.000 0.889 309 V CB 1.490 33.074 31.823 -0.397 0.000 0.988 309 V HN 0.707 nan 8.190 nan 0.000 0.440 310 R N 3.045 123.313 120.500 -0.386 0.000 2.604 310 R HA 0.680 5.020 4.340 0.000 0.000 0.287 310 R C -1.412 174.817 176.300 -0.118 0.000 0.970 310 R CA -0.345 55.675 56.100 -0.134 0.000 0.946 310 R CB 1.966 32.281 30.300 0.026 0.000 1.127 310 R HN 0.724 nan 8.270 nan 0.000 0.473 311 F N 0.680 120.837 119.950 0.344 0.000 2.523 311 F HA 0.597 5.124 4.527 0.000 0.000 0.329 311 F C 0.651 176.643 175.800 0.320 0.000 1.061 311 F CA -0.792 57.349 58.000 0.235 0.000 0.967 311 F CB 1.463 40.411 39.000 -0.087 0.000 1.218 311 F HN 0.190 nan 8.300 nan 0.000 0.480 312 R N 1.607 122.352 120.500 0.409 0.000 2.579 312 R HA 0.334 4.674 4.340 0.000 0.000 0.260 312 R C -3.477 173.037 176.300 0.357 0.000 1.103 312 R CA -1.822 54.427 56.100 0.249 0.000 0.942 312 R CB 2.290 32.266 30.300 -0.540 0.000 1.251 312 R HN 0.239 nan 8.270 nan 0.000 0.450 313 P HA 0.031 nan 4.420 nan 0.000 0.261 313 P C -0.602 176.813 177.300 0.191 0.000 1.203 313 P CA 0.290 63.591 63.100 0.335 0.000 0.767 313 P CB 0.716 32.526 31.700 0.184 0.000 0.785 314 A N 4.196 127.133 122.820 0.195 0.000 2.567 314 A HA -0.047 4.273 4.320 0.000 0.000 0.263 314 A C 1.549 179.191 177.584 0.096 0.000 1.030 314 A CA 0.433 52.553 52.037 0.138 0.000 0.833 314 A CB -0.690 18.415 19.000 0.174 0.000 0.924 314 A HN 0.592 nan 8.150 nan 0.000 0.518 315 V N 1.451 121.400 119.914 0.059 0.000 3.141 315 V HA 0.054 4.174 4.120 0.000 0.000 0.265 315 V C 0.931 177.048 176.094 0.038 0.000 1.126 315 V CA 1.509 63.836 62.300 0.044 0.000 1.141 315 V CB -1.033 30.802 31.823 0.020 0.000 0.743 315 V HN 0.957 nan 8.190 nan 0.000 0.492 316 R N -0.245 120.277 120.500 0.036 0.000 2.754 316 R HA 0.554 4.894 4.340 0.000 0.000 0.255 316 R C -3.326 172.985 176.300 0.017 0.000 1.723 316 R CA -1.315 54.800 56.100 0.024 0.000 1.596 316 R CB 0.223 30.529 30.300 0.010 0.000 1.424 316 R HN 0.281 nan 8.270 nan 0.000 0.662 317 P HA 0.329 nan 4.420 nan 0.000 0.279 317 P C -0.360 176.952 177.300 0.021 0.000 1.252 317 P CA -0.698 62.425 63.100 0.038 0.000 0.811 317 P CB 0.984 32.788 31.700 0.172 0.000 1.035 318 N N -0.402 118.282 118.700 -0.026 0.000 2.414 318 N HA 0.061 4.801 4.740 0.000 0.000 0.177 318 N C -0.174 175.366 175.510 0.050 0.000 1.062 318 N CA 0.771 53.818 53.050 -0.004 0.000 0.890 318 N CB 0.192 38.654 38.487 -0.042 0.000 1.070 318 N HN 0.453 nan 8.380 nan 0.000 0.454 319 D N 0.436 120.908 120.400 0.119 0.000 2.326 319 D HA 0.176 4.816 4.640 0.000 0.000 0.248 319 D C -0.114 176.328 176.300 0.236 0.000 1.001 319 D CA -0.352 53.771 54.000 0.206 0.000 0.961 319 D CB 1.408 42.386 40.800 0.296 0.000 1.183 319 D HN -0.158 nan 8.370 nan 0.000 0.502 320 Q N 0.656 120.541 119.800 0.142 0.000 2.293 320 Q HA 0.333 4.673 4.340 0.000 0.000 0.251 320 Q C -2.499 173.517 176.000 0.027 0.000 0.930 320 Q CA -1.293 54.556 55.803 0.078 0.000 0.893 320 Q CB 0.909 29.674 28.738 0.045 0.000 1.215 320 Q HN 0.005 nan 8.270 nan 0.000 0.425 321 P HA 0.123 nan 4.420 nan 0.000 0.268 321 P C -1.194 176.044 177.300 -0.104 0.000 1.204 321 P CA 0.132 63.144 63.100 -0.147 0.000 0.768 321 P CB 0.585 32.220 31.700 -0.109 0.000 0.842 322 R N 2.607 123.024 120.500 -0.138 0.000 2.724 322 R HA 0.293 4.633 4.340 0.000 0.000 0.284 322 R C -0.281 175.969 176.300 -0.082 0.000 1.481 322 R CA -0.409 55.644 56.100 -0.079 0.000 1.652 322 R CB -0.032 30.236 30.300 -0.052 0.000 1.175 322 R HN 0.439 nan 8.270 nan 0.000 0.613 323 L N 1.734 122.914 121.223 -0.072 0.000 2.554 323 L HA -0.073 4.267 4.340 0.000 0.000 0.293 323 L C -0.004 176.840 176.870 -0.044 0.000 1.252 323 L CA 0.418 55.222 54.840 -0.061 0.000 0.862 323 L CB -0.032 41.998 42.059 -0.048 0.000 1.113 323 L HN 0.642 nan 8.230 nan 0.000 0.510 324 D N 0.838 121.213 120.400 -0.041 0.000 3.142 324 D HA -0.131 4.509 4.640 0.000 0.000 0.221 324 D C -2.373 173.917 176.300 -0.017 0.000 1.193 324 D CA 0.039 54.023 54.000 -0.028 0.000 0.900 324 D CB -0.863 39.922 40.800 -0.025 0.000 0.886 324 D HN 0.372 nan 8.370 nan 0.000 0.399 325 P HA 0.046 nan 4.420 nan 0.000 0.271 325 P C -0.174 177.133 177.300 0.011 0.000 1.216 325 P CA -0.229 62.871 63.100 0.000 0.000 0.776 325 P CB 0.666 32.369 31.700 0.005 0.000 0.881 326 E N 2.340 122.550 120.200 0.017 0.000 2.159 326 E HA 0.118 4.468 4.350 0.000 0.000 0.272 326 E C -0.861 175.761 176.600 0.036 0.000 1.138 326 E CA -0.298 56.117 56.400 0.024 0.000 0.915 326 E CB 0.203 29.917 29.700 0.024 0.000 1.028 326 E HN 0.115 nan 8.360 nan 0.000 0.423 327 V N 7.223 127.160 119.914 0.039 0.000 2.339 327 V HA 0.129 4.249 4.120 0.000 0.000 0.261 327 V C 1.299 177.434 176.094 0.068 0.000 1.058 327 V CA -0.094 62.237 62.300 0.051 0.000 0.897 327 V CB 0.765 32.614 31.823 0.043 0.000 1.052 327 V HN 0.734 nan 8.190 nan 0.000 0.480 328 R N 3.039 123.592 120.500 0.089 0.000 2.119 328 R HA 0.058 4.398 4.340 0.000 0.000 0.222 328 R C -0.124 176.296 176.300 0.200 0.000 1.088 328 R CA 0.941 57.109 56.100 0.115 0.000 0.984 328 R CB 0.301 30.661 30.300 0.099 0.000 0.884 328 R HN 0.614 nan 8.270 nan 0.000 0.447 329 Y N -0.672 119.645 120.300 0.029 0.000 2.482 329 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 329 Y C -1.627 174.279 175.900 0.010 0.000 1.091 329 Y CA -1.348 56.764 58.100 0.021 0.000 1.027 329 Y CB 1.713 40.190 38.460 0.028 0.000 1.306 329 Y HN -0.374 nan 8.280 nan 0.000 0.446 330 V N 5.177 124.620 119.914 -0.785 0.000 2.376 330 V HA 0.331 4.451 4.120 0.000 0.000 0.287 330 V C -0.011 175.395 176.094 -1.147 0.000 1.015 330 V CA -0.795 61.074 62.300 -0.718 0.000 0.834 330 V CB 1.412 33.044 31.823 -0.318 0.000 1.001 330 V HN 0.852 nan 8.190 nan 0.000 0.428 331 S N 3.976 119.020 115.700 -1.094 0.000 2.560 331 S HA 0.160 4.630 4.470 0.000 0.000 0.284 331 S C 0.896 175.239 174.600 -0.427 0.000 1.327 331 S CA 0.037 57.770 58.200 -0.778 0.000 1.055 331 S CB 0.233 62.883 63.200 -0.916 0.000 0.868 331 S HN 0.778 nan 8.310 nan 0.000 0.506 332 N N 1.795 120.357 118.700 -0.230 0.000 2.143 332 N HA 0.097 4.837 4.740 0.000 0.000 0.222 332 N C -0.328 175.100 175.510 -0.137 0.000 1.264 332 N CA -0.203 52.739 53.050 -0.181 0.000 0.897 332 N CB 0.347 38.766 38.487 -0.114 0.000 1.092 332 N HN 0.770 nan 8.380 nan 0.000 0.516 333 E N 1.579 121.726 120.200 -0.088 0.000 2.465 333 E HA -0.035 4.315 4.350 0.000 0.000 0.260 333 E C -0.048 176.505 176.600 -0.079 0.000 0.980 333 E CA 0.166 56.539 56.400 -0.045 0.000 0.927 333 E CB 0.609 30.320 29.700 0.018 0.000 0.934 333 E HN 0.012 nan 8.360 nan 0.000 0.459 334 S N 3.646 119.306 115.700 -0.066 0.000 2.573 334 S HA -0.080 4.390 4.470 0.000 0.000 0.297 334 S C 0.782 175.350 174.600 -0.054 0.000 1.280 334 S CA -0.211 57.944 58.200 -0.075 0.000 1.061 334 S CB 0.274 63.446 63.200 -0.045 0.000 0.812 334 S HN 0.553 nan 8.310 nan 0.000 0.500 335 N N 3.039 121.699 118.700 -0.066 0.000 2.461 335 N HA 0.072 4.812 4.740 0.000 0.000 0.188 335 N C -0.071 175.440 175.510 0.001 0.000 1.134 335 N CA 0.395 53.433 53.050 -0.020 0.000 0.878 335 N CB 0.150 38.633 38.487 -0.006 0.000 0.972 335 N HN 0.677 nan 8.380 nan 0.000 0.456 336 Q N -0.379 119.416 119.800 -0.008 0.000 2.245 336 Q HA 0.555 4.895 4.340 0.000 0.000 0.256 336 Q C 0.519 176.520 176.000 0.002 0.000 0.942 336 Q CA -0.560 55.244 55.803 0.001 0.000 0.896 336 Q CB 1.888 30.625 28.738 -0.002 0.000 1.272 336 Q HN 0.191 nan 8.270 nan 0.000 0.442 337 G N 0.000 108.804 108.800 0.006 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 45.104 45.100 0.007 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925