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 3o8q_1_A DATA FIRST_RESID 5 DATA SEQUENCE IDQYAVFGNP INHSKSPFIH TLFARQTQQS MIYTAQCVPV DGFTEAAKHF DATA SEQUENCE FAQGGRGCNV TVPFKEEAYR FADRLTERAR LAGAVNTLKK LDDGEILGDN DATA SEQUENCE TDGEGLVQDL LAQQVLLKGA TILLIGAGGA ARGVLKPLLD QQPASITVTN DATA SEQUENCE RTFAKAEQLA ELVAAYGEVK AQAFEQLKQS YDVIINSTSA SXXXXLPAID DATA SEQUENCE PVIFSSRSVC YDMMYGKGYT VFNQWARQHG CAQAIDGLGM LVGQAAESFM DATA SEQUENCE LWRGLRPGTK QILRELRKNL EGAL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.114 176.117 -0.004 0.000 1.063 5 I CA 0.000 61.310 61.300 0.016 0.000 1.566 5 I CB 0.000 38.011 38.000 0.018 0.000 1.214 6 D N 5.992 126.407 120.400 0.025 0.000 2.389 6 D HA 0.219 4.871 4.640 0.021 0.000 0.247 6 D C -0.116 176.149 176.300 -0.059 0.000 1.128 6 D CA 0.237 54.218 54.000 -0.031 0.000 0.884 6 D CB 0.992 41.836 40.800 0.073 0.000 1.194 6 D HN 0.426 nan 8.370 nan 0.000 0.441 7 Q N 1.532 121.155 119.800 -0.295 0.000 2.278 7 Q HA 0.489 4.841 4.340 0.021 0.000 0.257 7 Q C -0.928 174.744 176.000 -0.546 0.000 0.928 7 Q CA -0.512 55.121 55.803 -0.284 0.000 0.932 7 Q CB 1.261 29.811 28.738 -0.313 0.000 1.221 7 Q HN 0.408 nan 8.270 nan 0.000 0.434 8 Y N 0.212 120.431 120.300 -0.134 0.000 2.576 8 Y HA 0.820 5.380 4.550 0.018 0.000 0.346 8 Y C -0.255 175.299 175.900 -0.577 0.000 1.018 8 Y CA -0.963 56.934 58.100 -0.339 0.000 1.050 8 Y CB 2.281 40.441 38.460 -0.500 0.000 1.280 8 Y HN 0.711 nan 8.280 nan 0.000 0.474 9 A N 0.445 122.778 122.820 -0.811 0.000 2.599 9 A HA 0.729 5.062 4.320 0.021 0.000 0.290 9 A C -2.142 174.832 177.584 -1.017 0.000 1.101 9 A CA -0.730 50.657 52.037 -1.083 0.000 0.674 9 A CB 1.473 19.826 19.000 -1.078 0.000 1.277 9 A HN 0.633 nan 8.150 nan 0.000 0.419 10 V N 0.654 120.140 119.914 -0.713 0.000 2.459 10 V HA 0.782 4.914 4.120 0.021 0.000 0.295 10 V C -1.646 174.186 176.094 -0.436 0.000 1.029 10 V CA -0.640 61.512 62.300 -0.246 0.000 0.874 10 V CB 0.979 32.881 31.823 0.131 0.000 0.985 10 V HN 0.654 nan 8.190 nan 0.000 0.438 11 F N 5.087 124.986 119.950 -0.085 0.000 2.458 11 F HA 0.858 5.402 4.527 0.028 0.000 0.336 11 F C 0.783 176.563 175.800 -0.033 0.000 1.114 11 F CA 0.521 58.470 58.000 -0.085 0.000 0.987 11 F CB 1.772 40.763 39.000 -0.017 0.000 1.130 11 F HN 0.993 nan 8.300 nan 0.000 0.458 12 G N 2.719 111.596 108.800 0.129 0.000 2.699 12 G HA2 0.107 4.079 3.960 0.021 0.000 0.686 12 G HA3 0.107 4.079 3.960 0.021 0.000 0.686 12 G C -1.631 173.374 174.900 0.175 0.000 1.301 12 G CA -0.993 44.241 45.100 0.224 0.000 0.816 12 G HN 0.952 nan 8.290 nan 0.000 0.595 13 N N 0.394 119.210 118.700 0.193 0.000 3.063 13 N HA 0.431 5.184 4.740 0.021 0.000 0.242 13 N C -1.561 174.020 175.510 0.118 0.000 1.146 13 N CA -0.650 52.479 53.050 0.131 0.000 0.974 13 N CB 1.872 40.412 38.487 0.088 0.000 1.584 13 N HN 0.309 nan 8.380 nan 0.000 0.636 14 P HA 0.151 nan 4.420 nan 0.000 0.245 14 P C 0.297 177.621 177.300 0.039 0.000 1.206 14 P CA 0.419 63.551 63.100 0.052 0.000 0.781 14 P CB 0.321 32.038 31.700 0.028 0.000 0.994 15 I N -3.745 116.856 120.570 0.052 0.000 3.264 15 I HA 0.440 4.623 4.170 0.021 0.000 0.309 15 I C 0.936 177.091 176.117 0.062 0.000 1.099 15 I CA -1.168 60.160 61.300 0.047 0.000 0.989 15 I CB 1.322 39.346 38.000 0.039 0.000 1.250 15 I HN -0.371 nan 8.210 nan 0.000 0.478 16 N N -0.355 118.386 118.700 0.068 0.000 2.354 16 N HA -0.071 4.681 4.740 0.021 0.000 0.179 16 N C 0.433 176.008 175.510 0.107 0.000 1.021 16 N CA 0.906 54.002 53.050 0.076 0.000 0.887 16 N CB -0.265 38.263 38.487 0.067 0.000 0.974 16 N HN 0.706 nan 8.380 nan 0.000 0.437 17 H N -0.172 118.915 119.070 0.028 0.000 2.457 17 H HA 0.397 4.963 4.556 0.017 0.000 0.335 17 H C -1.038 174.317 175.328 0.046 0.000 1.115 17 H CA -0.682 55.384 56.048 0.029 0.000 1.219 17 H CB 1.509 31.282 29.762 0.019 0.000 1.471 17 H HN 0.075 nan 8.280 nan 0.000 0.491 18 S N 3.907 119.257 115.700 -0.583 0.000 2.448 18 S HA 0.248 4.730 4.470 0.021 0.000 0.320 18 S C 0.378 174.809 174.600 -0.282 0.000 1.071 18 S CA -0.689 57.341 58.200 -0.282 0.000 1.113 18 S CB 0.420 63.522 63.200 -0.164 0.000 0.972 18 S HN 0.781 nan 8.310 nan 0.000 0.465 19 K N 2.545 122.910 120.400 -0.058 0.000 2.367 19 K HA 0.162 4.494 4.320 0.021 0.000 0.195 19 K C 1.898 178.526 176.600 0.047 0.000 1.060 19 K CA 0.160 56.441 56.287 -0.010 0.000 1.022 19 K CB 0.149 32.651 32.500 0.005 0.000 0.894 19 K HN 0.463 nan 8.250 nan 0.000 0.540 20 S N 1.884 117.636 115.700 0.088 0.000 2.368 20 S HA -0.057 4.425 4.470 0.021 0.000 0.225 20 S C -1.117 173.469 174.600 -0.023 0.000 1.030 20 S CA 1.259 59.525 58.200 0.110 0.000 0.999 20 S CB -0.696 62.682 63.200 0.297 0.000 0.844 20 S HN 0.143 nan 8.310 nan 0.000 0.459 21 P HA -0.054 nan 4.420 nan 0.000 0.216 21 P C 1.276 178.592 177.300 0.027 0.000 1.153 21 P CA 0.713 63.888 63.100 0.124 0.000 0.848 21 P CB -0.053 31.777 31.700 0.216 0.000 0.787 22 F N 0.318 120.207 119.950 -0.102 0.000 2.069 22 F HA -0.227 4.305 4.527 0.008 0.000 0.298 22 F C 2.036 177.678 175.800 -0.263 0.000 1.113 22 F CA 1.630 59.548 58.000 -0.136 0.000 1.214 22 F CB -0.744 38.194 39.000 -0.104 0.000 0.978 22 F HN -0.251 nan 8.300 nan 0.000 0.474 23 I N -0.330 120.179 120.570 -0.100 0.000 2.127 23 I HA -0.361 3.821 4.170 0.021 0.000 0.241 23 I C 2.484 177.993 176.117 -1.013 0.000 1.075 23 I CA 1.606 62.559 61.300 -0.579 0.000 1.334 23 I CB -0.827 36.795 38.000 -0.630 0.000 1.040 23 I HN 0.239 nan 8.210 nan 0.000 0.405 24 H N 0.011 118.669 119.070 -0.687 0.000 2.423 24 H HA -0.091 4.476 4.556 0.018 0.000 0.297 24 H C 2.389 177.581 175.328 -0.228 0.000 1.075 24 H CA 1.800 57.570 56.048 -0.463 0.000 1.342 24 H CB -0.290 29.138 29.762 -0.557 0.000 1.395 24 H HN 0.335 nan 8.280 nan 0.000 0.530 25 T N 1.524 115.998 114.554 -0.133 0.000 2.746 25 T HA -0.087 4.275 4.350 0.021 0.000 0.267 25 T C 2.396 176.995 174.700 -0.168 0.000 1.039 25 T CA 0.737 62.789 62.100 -0.080 0.000 1.142 25 T CB -0.209 68.601 68.868 -0.097 0.000 0.866 25 T HN 0.205 nan 8.240 nan 0.000 0.444 26 L N -0.372 120.639 121.223 -0.353 0.000 2.072 26 L HA 0.014 4.367 4.340 0.021 0.000 0.205 26 L C 2.348 179.101 176.870 -0.194 0.000 1.079 26 L CA 0.997 55.639 54.840 -0.330 0.000 0.752 26 L CB -0.606 41.173 42.059 -0.467 0.000 0.906 26 L HN 0.184 nan 8.230 nan 0.000 0.436 27 F N 0.759 120.473 119.950 -0.394 0.000 2.126 27 F HA -0.224 4.319 4.527 0.026 0.000 0.299 27 F C 2.673 178.210 175.800 -0.439 0.000 1.096 27 F CA 1.002 58.619 58.000 -0.639 0.000 1.255 27 F CB -1.303 36.896 39.000 -1.336 0.000 0.997 27 F HN 0.029 nan 8.300 nan 0.000 0.479 28 A N -0.051 122.803 122.820 0.057 0.000 1.930 28 A HA -0.166 4.166 4.320 0.021 0.000 0.217 28 A C 2.399 180.057 177.584 0.123 0.000 1.175 28 A CA 1.346 53.533 52.037 0.250 0.000 0.627 28 A CB -0.599 18.574 19.000 0.287 0.000 0.815 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 R N -0.625 119.895 120.500 0.034 0.000 2.081 29 R HA -0.145 4.208 4.340 0.021 0.000 0.235 29 R C 2.475 178.782 176.300 0.012 0.000 1.131 29 R CA 1.663 57.769 56.100 0.009 0.000 0.960 29 R CB -0.369 29.907 30.300 -0.040 0.000 0.856 29 R HN 0.678 nan 8.270 nan 0.000 0.436 30 Q N -0.381 119.417 119.800 -0.005 0.000 2.096 30 Q HA -0.137 4.216 4.340 0.021 0.000 0.204 30 Q C 1.651 177.666 176.000 0.025 0.000 0.982 30 Q CA 2.062 57.863 55.803 -0.003 0.000 0.850 30 Q CB -0.006 28.720 28.738 -0.020 0.000 0.901 30 Q HN 0.442 nan 8.270 nan 0.000 0.422 31 T N -3.551 111.041 114.554 0.063 0.000 3.105 31 T HA 0.163 4.526 4.350 0.021 0.000 0.253 31 T C -0.023 174.748 174.700 0.117 0.000 1.047 31 T CA -0.267 61.898 62.100 0.108 0.000 0.944 31 T CB 0.340 69.330 68.868 0.203 0.000 1.016 31 T HN 0.206 nan 8.240 nan 0.000 0.544 32 Q N 1.169 121.028 119.800 0.097 0.000 2.451 32 Q HA -0.148 4.204 4.340 0.021 0.000 0.305 32 Q C -0.747 175.316 176.000 0.104 0.000 1.345 32 Q CA 0.304 56.157 55.803 0.084 0.000 0.854 32 Q CB -1.105 27.668 28.738 0.058 0.000 1.162 32 Q HN 0.569 nan 8.270 nan 0.000 0.440 33 Q N -0.077 119.814 119.800 0.151 0.000 2.267 33 Q HA 0.263 4.615 4.340 0.021 0.000 0.255 33 Q C 0.061 176.141 176.000 0.133 0.000 0.923 33 Q CA -0.090 55.805 55.803 0.154 0.000 0.925 33 Q CB 1.586 30.458 28.738 0.223 0.000 1.195 33 Q HN 0.128 nan 8.270 nan 0.000 0.417 34 S N 4.192 119.955 115.700 0.105 0.000 3.919 34 S HA 0.297 4.780 4.470 0.021 0.000 0.245 34 S C 0.323 174.993 174.600 0.116 0.000 1.344 34 S CA -0.152 58.102 58.200 0.091 0.000 0.896 34 S CB -0.713 62.525 63.200 0.064 0.000 1.557 34 S HN 0.493 nan 8.310 nan 0.000 0.468 35 M N 1.035 120.723 119.600 0.147 0.000 2.644 35 M HA 0.667 5.160 4.480 0.021 0.000 0.273 35 M C -1.630 174.786 176.300 0.193 0.000 1.253 35 M CA -0.968 54.453 55.300 0.201 0.000 0.852 35 M CB 1.784 34.553 32.600 0.281 0.000 1.708 35 M HN 0.230 nan 8.290 nan 0.000 0.471 36 I N 1.296 121.996 120.570 0.216 0.000 2.647 36 I HA 0.610 4.792 4.170 0.021 0.000 0.295 36 I C -2.298 173.980 176.117 0.269 0.000 1.078 36 I CA -0.722 60.691 61.300 0.189 0.000 1.048 36 I CB 2.510 40.570 38.000 0.101 0.000 1.239 36 I HN 0.870 nan 8.210 nan 0.000 0.421 37 Y N 6.526 126.895 120.300 0.114 0.000 2.332 37 Y HA 0.510 5.069 4.550 0.015 0.000 0.326 37 Y C -0.433 175.487 175.900 0.034 0.000 0.978 37 Y CA -0.450 57.706 58.100 0.093 0.000 1.205 37 Y CB 1.390 39.929 38.460 0.131 0.000 1.131 37 Y HN 0.633 nan 8.280 nan 0.000 0.462 38 T N 1.918 116.462 114.554 -0.015 0.000 2.942 38 T HA 0.878 5.240 4.350 0.021 0.000 0.289 38 T C -0.421 174.192 174.700 -0.145 0.000 1.044 38 T CA -0.894 61.194 62.100 -0.020 0.000 1.023 38 T CB 1.607 70.430 68.868 -0.075 0.000 1.123 38 T HN 0.849 nan 8.240 nan 0.000 0.512 39 A N 2.141 124.909 122.820 -0.088 0.000 2.309 39 A HA 0.582 4.914 4.320 0.021 0.000 0.290 39 A C 0.104 177.522 177.584 -0.277 0.000 1.206 39 A CA -0.642 51.295 52.037 -0.166 0.000 0.850 39 A CB 0.156 19.117 19.000 -0.065 0.000 1.118 39 A HN 0.696 nan 8.150 nan 0.000 0.523 40 Q N 0.979 120.466 119.800 -0.521 0.000 2.309 40 Q HA 0.335 4.688 4.340 0.021 0.000 0.264 40 Q C -0.766 175.004 176.000 -0.384 0.000 1.008 40 Q CA -0.298 55.162 55.803 -0.573 0.000 0.853 40 Q CB 1.867 29.931 28.738 -1.122 0.000 1.314 40 Q HN 0.774 nan 8.270 nan 0.000 0.448 41 C N 1.423 120.642 119.300 -0.134 0.000 2.536 41 C HA 0.329 4.801 4.460 0.021 0.000 0.396 41 C C 0.715 175.764 174.990 0.100 0.000 1.279 41 C CA -0.745 58.265 59.018 -0.013 0.000 2.148 41 C CB 0.307 28.046 27.740 -0.002 0.000 2.584 41 C HN 0.488 nan 8.230 nan 0.000 0.579 42 V N 6.239 126.197 119.914 0.074 0.000 2.470 42 V HA 0.181 4.313 4.120 0.021 0.000 0.276 42 V C -1.552 174.541 176.094 -0.001 0.000 1.040 42 V CA -0.621 61.677 62.300 -0.004 0.000 1.008 42 V CB 0.457 32.130 31.823 -0.251 0.000 0.990 42 V HN 0.810 nan 8.190 nan 0.000 0.477 43 P HA 0.147 nan 4.420 nan 0.000 0.274 43 P C 1.031 178.333 177.300 0.003 0.000 1.256 43 P CA -0.402 62.690 63.100 -0.014 0.000 0.795 43 P CB 0.542 32.215 31.700 -0.046 0.000 1.038 44 V N -1.719 118.202 119.914 0.011 0.000 2.720 44 V HA -0.157 3.975 4.120 0.021 0.000 0.256 44 V C 1.023 177.136 176.094 0.030 0.000 1.082 44 V CA 2.110 64.428 62.300 0.030 0.000 1.101 44 V CB -1.460 30.378 31.823 0.025 0.000 0.693 44 V HN 0.558 nan 8.190 nan 0.000 0.479 45 D N 0.267 120.671 120.400 0.007 0.000 2.325 45 D HA 0.404 5.057 4.640 0.021 0.000 0.225 45 D C 0.951 177.255 176.300 0.008 0.000 1.096 45 D CA 0.693 54.697 54.000 0.007 0.000 0.844 45 D CB 0.033 40.827 40.800 -0.011 0.000 0.925 45 D HN 1.082 nan 8.370 nan 0.000 0.513 46 G N -0.234 108.576 108.800 0.016 0.000 2.612 46 G HA2 -0.214 3.758 3.960 0.021 0.000 0.686 46 G HA3 -0.214 3.758 3.960 0.021 0.000 0.686 46 G C -0.164 174.694 174.900 -0.069 0.000 1.274 46 G CA -0.399 44.724 45.100 0.039 0.000 0.849 46 G HN 0.077 nan 8.290 nan 0.000 0.595 47 F N 0.684 120.521 119.950 -0.189 0.000 2.113 47 F HA 0.016 4.554 4.527 0.018 0.000 0.297 47 F C 2.846 178.422 175.800 -0.373 0.000 1.103 47 F CA 2.967 60.733 58.000 -0.390 0.000 1.248 47 F CB -0.439 38.327 39.000 -0.391 0.000 0.999 47 F HN 0.565 nan 8.300 nan 0.000 0.475 48 T N 0.547 114.909 114.554 -0.320 0.000 2.665 48 T HA -0.203 4.159 4.350 0.021 0.000 0.268 48 T C 1.772 176.203 174.700 -0.449 0.000 1.035 48 T CA 1.740 63.594 62.100 -0.411 0.000 1.151 48 T CB -0.305 68.559 68.868 -0.006 0.000 0.862 48 T HN 0.255 nan 8.240 nan 0.000 0.438 49 E N 1.077 121.115 120.200 -0.270 0.000 2.077 49 E HA -0.057 4.306 4.350 0.021 0.000 0.193 49 E C 2.569 179.003 176.600 -0.277 0.000 0.989 49 E CA 1.178 57.460 56.400 -0.197 0.000 0.800 49 E CB -0.586 29.041 29.700 -0.121 0.000 0.746 49 E HN 0.524 nan 8.360 nan 0.000 0.452 50 A N 1.483 124.043 122.820 -0.433 0.000 1.902 50 A HA -0.123 4.209 4.320 0.021 0.000 0.217 50 A C 2.431 179.616 177.584 -0.664 0.000 1.181 50 A CA 2.269 54.023 52.037 -0.471 0.000 0.623 50 A CB -0.621 18.027 19.000 -0.587 0.000 0.818 50 A HN 0.278 nan 8.150 nan 0.000 0.443 51 A N -0.289 121.850 122.820 -1.134 0.000 1.873 51 A HA -0.145 4.187 4.320 0.021 0.000 0.215 51 A C 2.106 179.489 177.584 -0.334 0.000 1.186 51 A CA 1.782 53.180 52.037 -1.065 0.000 0.616 51 A CB -0.459 17.470 19.000 -1.785 0.000 0.823 51 A HN 0.539 nan 8.150 nan 0.000 0.442 52 K N -1.352 118.899 120.400 -0.249 0.000 2.044 52 K HA -0.249 4.083 4.320 0.021 0.000 0.210 52 K C 2.127 178.796 176.600 0.116 0.000 1.049 52 K CA 1.924 58.279 56.287 0.114 0.000 0.927 52 K CB -0.390 32.170 32.500 0.101 0.000 0.713 52 K HN 0.732 nan 8.250 nan 0.000 0.443 53 H N 0.036 119.072 119.070 -0.056 0.000 2.321 53 H HA -0.153 4.414 4.556 0.019 0.000 0.300 53 H C 1.851 177.167 175.328 -0.020 0.000 1.087 53 H CA 1.845 57.872 56.048 -0.034 0.000 1.319 53 H CB -0.311 29.421 29.762 -0.051 0.000 1.379 53 H HN 0.191 nan 8.280 nan 0.000 0.501 54 F N 0.062 119.871 119.950 -0.235 0.000 2.069 54 F HA -0.203 4.336 4.527 0.019 0.000 0.298 54 F C 1.656 177.209 175.800 -0.412 0.000 1.113 54 F CA 1.615 59.395 58.000 -0.367 0.000 1.214 54 F CB -0.734 38.026 39.000 -0.401 0.000 0.978 54 F HN 0.164 nan 8.300 nan 0.000 0.474 55 F N 0.400 120.269 119.950 -0.134 0.000 2.259 55 F HA 0.021 4.563 4.527 0.024 0.000 0.298 55 F C 2.553 178.216 175.800 -0.227 0.000 1.088 55 F CA 1.001 58.867 58.000 -0.224 0.000 1.358 55 F CB -1.434 37.576 39.000 0.017 0.000 1.040 55 F HN 0.072 nan 8.300 nan 0.000 0.505 56 A N -0.572 122.235 122.820 -0.022 0.000 1.969 56 A HA -0.170 4.163 4.320 0.021 0.000 0.218 56 A C 1.928 179.412 177.584 -0.167 0.000 1.169 56 A CA 1.166 53.163 52.037 -0.066 0.000 0.635 56 A CB -0.601 18.382 19.000 -0.028 0.000 0.810 56 A HN 0.437 nan 8.150 nan 0.000 0.445 57 Q N -1.489 118.129 119.800 -0.304 0.000 2.322 57 Q HA 0.272 4.624 4.340 0.021 0.000 0.203 57 Q C 0.898 176.700 176.000 -0.330 0.000 0.923 57 Q CA 0.356 55.963 55.803 -0.327 0.000 0.949 57 Q CB 0.222 28.693 28.738 -0.445 0.000 1.039 57 Q HN 0.855 nan 8.270 nan 0.000 0.496 58 G N 0.147 108.745 108.800 -0.336 0.000 2.179 58 G HA2 -0.207 3.766 3.960 0.021 0.000 0.220 58 G HA3 -0.207 3.766 3.960 0.021 0.000 0.220 58 G C 0.416 175.020 174.900 -0.493 0.000 0.990 58 G CA -0.487 44.419 45.100 -0.324 0.000 0.646 58 G HN 0.511 nan 8.290 nan 0.000 0.517 59 G N -0.465 107.807 108.800 -0.880 0.000 2.414 59 G HA2 0.410 4.382 3.960 0.021 0.000 0.236 59 G HA3 0.410 4.382 3.960 0.021 0.000 0.236 59 G C 0.820 175.312 174.900 -0.680 0.000 1.293 59 G CA 0.097 44.331 45.100 -1.442 0.000 0.869 59 G HN 0.275 nan 8.290 nan 0.000 0.556 60 R N 1.227 121.336 120.500 -0.651 0.000 2.225 60 R HA 0.201 4.553 4.340 0.021 0.000 0.194 60 R C 0.993 177.202 176.300 -0.152 0.000 0.957 60 R CA 0.863 56.714 56.100 -0.416 0.000 1.042 60 R CB 0.947 30.823 30.300 -0.707 0.000 1.004 60 R HN 0.671 nan 8.270 nan 0.000 0.509 61 G N 0.201 108.834 108.800 -0.278 0.000 2.579 61 G HA2 0.398 4.370 3.960 0.021 0.000 0.292 61 G HA3 0.398 4.370 3.960 0.021 0.000 0.292 61 G C -1.360 173.540 174.900 0.001 0.000 1.484 61 G CA -0.469 44.642 45.100 0.018 0.000 0.813 61 G HN 0.219 nan 8.290 nan 0.000 0.515 62 C N -0.646 118.876 119.300 0.370 0.000 3.170 62 C HA 0.808 5.280 4.460 0.021 0.000 0.319 62 C C -0.319 175.018 174.990 0.578 0.000 1.260 62 C CA -1.479 57.664 59.018 0.209 0.000 1.374 62 C CB 0.781 28.466 27.740 -0.092 0.000 1.739 62 C HN 0.870 nan 8.230 nan 0.000 0.479 63 N N -0.036 118.944 118.700 0.466 0.000 2.493 63 N HA 0.734 5.487 4.740 0.021 0.000 0.275 63 N C -0.977 174.725 175.510 0.321 0.000 1.186 63 N CA -0.450 52.862 53.050 0.437 0.000 0.978 63 N CB 1.516 40.281 38.487 0.463 0.000 1.184 63 N HN 0.674 nan 8.380 nan 0.000 0.487 64 V N 0.389 120.456 119.914 0.255 0.000 2.638 64 V HA 0.450 4.583 4.120 0.021 0.000 0.306 64 V C 0.099 176.279 176.094 0.144 0.000 1.052 64 V CA -0.852 61.540 62.300 0.153 0.000 0.885 64 V CB 1.522 33.341 31.823 -0.007 0.000 0.999 64 V HN 0.870 nan 8.190 nan 0.000 0.424 65 T N 0.924 115.581 114.554 0.171 0.000 2.948 65 T HA 0.705 5.067 4.350 0.021 0.000 0.285 65 T C -0.033 174.753 174.700 0.143 0.000 1.019 65 T CA -0.718 61.480 62.100 0.163 0.000 1.013 65 T CB 1.709 70.684 68.868 0.177 0.000 1.117 65 T HN 0.333 nan 8.240 nan 0.000 0.533 66 V N 3.526 123.478 119.914 0.064 0.000 2.788 66 V HA 0.211 4.343 4.120 0.021 0.000 0.307 66 V C -1.191 174.830 176.094 -0.123 0.000 1.069 66 V CA -0.802 61.476 62.300 -0.037 0.000 1.173 66 V CB 0.609 32.412 31.823 -0.034 0.000 0.925 66 V HN 0.877 nan 8.190 nan 0.000 0.492 67 P HA 0.251 nan 4.420 nan 0.000 0.257 67 P C 0.199 177.182 177.300 -0.528 0.000 1.737 67 P CA 0.052 62.891 63.100 -0.434 0.000 1.130 67 P CB -0.031 31.397 31.700 -0.454 0.000 1.572 68 F N 0.098 119.973 119.950 -0.126 0.000 2.727 68 F HA 0.288 4.827 4.527 0.020 0.000 0.302 68 F C 2.015 177.642 175.800 -0.288 0.000 1.097 68 F CA -0.054 57.794 58.000 -0.254 0.000 1.330 68 F CB 0.105 38.829 39.000 -0.460 0.000 1.084 68 F HN -0.155 nan 8.300 nan 0.000 0.578 69 K N 0.696 121.074 120.400 -0.036 0.000 2.148 69 K HA -0.138 4.195 4.320 0.021 0.000 0.204 69 K C 1.549 178.177 176.600 0.047 0.000 1.050 69 K CA 1.291 57.578 56.287 -0.001 0.000 0.942 69 K CB -0.122 32.391 32.500 0.021 0.000 0.724 69 K HN 0.393 nan 8.250 nan 0.000 0.446 70 E N 0.888 121.097 120.200 0.015 0.000 2.107 70 E HA -0.178 4.184 4.350 0.021 0.000 0.191 70 E C 1.987 178.676 176.600 0.147 0.000 0.982 70 E CA 0.698 57.116 56.400 0.030 0.000 0.809 70 E CB 0.108 29.782 29.700 -0.044 0.000 0.756 70 E HN 0.321 nan 8.360 nan 0.000 0.459 71 E N 0.772 121.053 120.200 0.134 0.000 2.110 71 E HA -0.187 4.175 4.350 0.021 0.000 0.193 71 E C 2.003 178.801 176.600 0.330 0.000 0.988 71 E CA 0.938 57.477 56.400 0.232 0.000 0.804 71 E CB -0.012 29.848 29.700 0.267 0.000 0.745 71 E HN 0.205 nan 8.360 nan 0.000 0.458 72 A N 0.224 123.168 122.820 0.207 0.000 1.930 72 A HA -0.197 4.135 4.320 0.021 0.000 0.217 72 A C 1.997 179.815 177.584 0.391 0.000 1.175 72 A CA 1.354 53.602 52.037 0.351 0.000 0.627 72 A CB -0.875 18.208 19.000 0.139 0.000 0.815 72 A HN 0.601 nan 8.150 nan 0.000 0.443 73 Y N 0.573 120.976 120.300 0.171 0.000 2.165 73 Y HA -0.244 4.318 4.550 0.020 0.000 0.286 73 Y C 2.497 178.480 175.900 0.138 0.000 1.155 73 Y CA 2.162 60.342 58.100 0.133 0.000 1.164 73 Y CB -0.143 38.369 38.460 0.086 0.000 0.978 73 Y HN 0.244 nan 8.280 nan 0.000 0.513 74 R N -1.025 119.710 120.500 0.391 0.000 2.115 74 R HA -0.134 4.218 4.340 0.021 0.000 0.226 74 R C 2.126 178.537 176.300 0.184 0.000 1.100 74 R CA 1.399 57.650 56.100 0.252 0.000 0.980 74 R CB -0.623 29.839 30.300 0.270 0.000 0.875 74 R HN 0.416 nan 8.270 nan 0.000 0.445 75 F N 1.999 122.034 119.950 0.141 0.000 2.186 75 F HA 0.059 4.600 4.527 0.023 0.000 0.299 75 F C 0.995 176.819 175.800 0.041 0.000 1.090 75 F CA 0.264 58.331 58.000 0.112 0.000 1.307 75 F CB -0.279 38.842 39.000 0.202 0.000 1.019 75 F HN -0.098 nan 8.300 nan 0.000 0.489 76 A N 0.803 123.615 122.820 -0.012 0.000 2.498 76 A HA 0.011 4.343 4.320 0.021 0.000 0.239 76 A C 1.159 178.602 177.584 -0.235 0.000 1.068 76 A CA 0.288 52.237 52.037 -0.147 0.000 0.766 76 A CB -0.145 18.836 19.000 -0.032 0.000 1.003 76 A HN 0.493 nan 8.150 nan 0.000 0.497 77 D N 0.463 120.712 120.400 -0.252 0.000 2.213 77 D HA 0.015 4.667 4.640 0.021 0.000 0.205 77 D C 0.784 176.996 176.300 -0.148 0.000 0.961 77 D CA 1.223 55.102 54.000 -0.202 0.000 0.853 77 D CB 0.195 40.877 40.800 -0.197 0.000 0.967 77 D HN 0.770 nan 8.370 nan 0.000 0.496 78 R N -0.505 119.917 120.500 -0.129 0.000 2.739 78 R HA 0.659 5.011 4.340 0.021 0.000 0.271 78 R C -1.528 174.716 176.300 -0.093 0.000 1.010 78 R CA -0.768 55.270 56.100 -0.103 0.000 0.897 78 R CB 1.298 31.553 30.300 -0.075 0.000 1.236 78 R HN -0.179 nan 8.270 nan 0.000 0.466 79 L N 1.219 122.389 121.223 -0.088 0.000 2.381 79 L HA 0.509 4.861 4.340 0.021 0.000 0.268 79 L C 0.256 177.107 176.870 -0.033 0.000 0.997 79 L CA -1.104 53.693 54.840 -0.071 0.000 0.818 79 L CB 2.589 44.569 42.059 -0.131 0.000 1.310 79 L HN 0.960 nan 8.230 nan 0.000 0.416 80 T N -3.069 111.480 114.554 -0.009 0.000 2.813 80 T HA 0.061 4.423 4.350 0.021 0.000 0.297 80 T C 0.932 175.630 174.700 -0.003 0.000 1.036 80 T CA -0.313 61.784 62.100 -0.005 0.000 1.044 80 T CB 1.350 70.219 68.868 0.001 0.000 0.993 80 T HN 0.803 nan 8.240 nan 0.000 0.535 81 E N 1.022 121.213 120.200 -0.015 0.000 2.049 81 E HA -0.289 4.074 4.350 0.021 0.000 0.198 81 E C 2.313 178.902 176.600 -0.019 0.000 1.007 81 E CA 1.671 58.056 56.400 -0.026 0.000 0.809 81 E CB -0.108 29.559 29.700 -0.054 0.000 0.749 81 E HN 0.776 nan 8.360 nan 0.000 0.450 82 R N 0.106 120.595 120.500 -0.019 0.000 2.115 82 R HA -0.008 4.344 4.340 0.021 0.000 0.230 82 R C 2.263 178.585 176.300 0.036 0.000 1.111 82 R CA 1.122 57.216 56.100 -0.010 0.000 0.976 82 R CB -0.456 29.834 30.300 -0.017 0.000 0.870 82 R HN 0.117 nan 8.270 nan 0.000 0.445 83 A N 1.889 124.744 122.820 0.058 0.000 1.898 83 A HA -0.142 4.190 4.320 0.021 0.000 0.216 83 A C 2.311 180.018 177.584 0.204 0.000 1.181 83 A CA 1.405 53.514 52.037 0.120 0.000 0.620 83 A CB -0.463 18.601 19.000 0.107 0.000 0.819 83 A HN 0.341 nan 8.150 nan 0.000 0.442 84 R N 0.045 120.634 120.500 0.149 0.000 2.073 84 R HA -0.022 4.331 4.340 0.021 0.000 0.234 84 R C 1.873 178.295 176.300 0.204 0.000 1.134 84 R CA 1.677 57.907 56.100 0.217 0.000 0.952 84 R CB -0.671 29.686 30.300 0.095 0.000 0.850 84 R HN 0.504 nan 8.270 nan 0.000 0.433 85 L N -0.323 120.965 121.223 0.108 0.000 2.141 85 L HA -0.014 4.338 4.340 0.021 0.000 0.209 85 L C 2.430 179.341 176.870 0.068 0.000 1.094 85 L CA 1.134 56.024 54.840 0.083 0.000 0.763 85 L CB -0.540 41.535 42.059 0.026 0.000 0.908 85 L HN 0.331 nan 8.230 nan 0.000 0.437 86 A N -0.198 122.662 122.820 0.067 0.000 2.014 86 A HA 0.105 4.437 4.320 0.021 0.000 0.218 86 A C 1.878 179.453 177.584 -0.015 0.000 1.163 86 A CA 0.979 53.036 52.037 0.035 0.000 0.652 86 A CB -0.637 18.392 19.000 0.048 0.000 0.808 86 A HN 0.516 nan 8.150 nan 0.000 0.449 87 G N -2.289 106.496 108.800 -0.026 0.000 2.179 87 G HA2 0.187 4.160 3.960 0.021 0.000 0.257 87 G HA3 0.187 4.160 3.960 0.021 0.000 0.257 87 G C 0.198 174.838 174.900 -0.433 0.000 1.010 87 G CA 0.721 45.590 45.100 -0.384 0.000 0.736 87 G HN 1.943 nan 8.290 nan 0.000 0.513 88 A N -1.766 121.044 122.820 -0.016 0.000 2.594 88 A HA 0.792 5.124 4.320 0.021 0.000 0.296 88 A C -0.898 176.804 177.584 0.197 0.000 1.061 88 A CA -0.011 52.068 52.037 0.070 0.000 0.689 88 A CB 1.902 20.905 19.000 0.004 0.000 1.280 88 A HN 1.359 nan 8.150 nan 0.000 0.406 89 V N 2.951 122.989 119.914 0.207 0.000 2.487 89 V HA 0.397 4.529 4.120 0.021 0.000 0.298 89 V C 0.318 176.503 176.094 0.152 0.000 1.028 89 V CA -0.201 62.215 62.300 0.194 0.000 0.860 89 V CB 1.833 33.797 31.823 0.234 0.000 0.991 89 V HN 1.047 nan 8.190 nan 0.000 0.427 90 N N 1.910 120.698 118.700 0.147 0.000 2.184 90 N HA 0.083 4.836 4.740 0.021 0.000 0.206 90 N C -0.061 175.576 175.510 0.213 0.000 1.151 90 N CA -0.169 52.975 53.050 0.156 0.000 0.878 90 N CB 1.196 39.762 38.487 0.132 0.000 1.014 90 N HN 0.533 nan 8.380 nan 0.000 0.512 91 T N 1.260 115.950 114.554 0.228 0.000 3.011 91 T HA 0.466 4.828 4.350 0.021 0.000 0.303 91 T C -0.768 174.154 174.700 0.369 0.000 0.997 91 T CA -0.540 61.737 62.100 0.296 0.000 1.007 91 T CB 1.776 70.703 68.868 0.098 0.000 1.017 91 T HN 0.006 nan 8.240 nan 0.000 0.443 92 L N 2.743 124.302 121.223 0.559 0.000 2.334 92 L HA 0.719 5.071 4.340 0.021 0.000 0.276 92 L C -0.109 177.195 176.870 0.724 0.000 1.014 92 L CA -0.870 54.307 54.840 0.562 0.000 0.815 92 L CB 1.990 44.446 42.059 0.662 0.000 1.268 92 L HN 0.415 nan 8.230 nan 0.000 0.428 93 K N 2.759 123.444 120.400 0.475 0.000 2.535 93 K HA 0.317 4.649 4.320 0.021 0.000 0.250 93 K C -1.203 175.485 176.600 0.145 0.000 0.948 93 K CA -0.820 55.747 56.287 0.467 0.000 0.796 93 K CB 1.978 34.779 32.500 0.501 0.000 1.216 93 K HN 0.425 nan 8.250 nan 0.000 0.432 94 K N 5.584 126.043 120.400 0.098 0.000 2.316 94 K HA 0.218 4.551 4.320 0.021 0.000 0.289 94 K C -0.314 176.290 176.600 0.006 0.000 1.070 94 K CA -0.362 55.884 56.287 -0.069 0.000 0.928 94 K CB 0.442 32.925 32.500 -0.028 0.000 1.039 94 K HN 0.517 nan 8.250 nan 0.000 0.480 95 L N 3.067 124.273 121.223 -0.028 0.000 2.468 95 L HA 0.071 4.423 4.340 0.021 0.000 0.254 95 L C 1.378 178.240 176.870 -0.014 0.000 1.171 95 L CA -0.603 54.236 54.840 -0.003 0.000 0.809 95 L CB 0.518 42.568 42.059 -0.016 0.000 1.155 95 L HN 0.768 nan 8.230 nan 0.000 0.473 96 D N 0.662 121.060 120.400 -0.004 0.000 2.182 96 D HA -0.181 4.472 4.640 0.021 0.000 0.201 96 D C 1.080 177.367 176.300 -0.022 0.000 0.986 96 D CA 1.659 55.653 54.000 -0.009 0.000 0.847 96 D CB -0.018 40.781 40.800 -0.003 0.000 0.942 96 D HN 0.646 nan 8.370 nan 0.000 0.467 97 D N -1.055 119.328 120.400 -0.028 0.000 2.328 97 D HA 0.083 4.736 4.640 0.021 0.000 0.226 97 D C 1.520 177.789 176.300 -0.050 0.000 1.066 97 D CA 0.792 54.770 54.000 -0.036 0.000 0.861 97 D CB 0.092 40.871 40.800 -0.035 0.000 0.912 97 D HN 0.235 nan 8.370 nan 0.000 0.521 98 G N -0.127 108.638 108.800 -0.059 0.000 2.225 98 G HA2 -0.290 3.682 3.960 0.021 0.000 0.254 98 G HA3 -0.290 3.682 3.960 0.021 0.000 0.254 98 G C 0.121 174.949 174.900 -0.120 0.000 0.988 98 G CA 0.065 45.117 45.100 -0.080 0.000 0.625 98 G HN 0.429 nan 8.290 nan 0.000 0.527 99 E N 0.604 120.737 120.200 -0.111 0.000 2.398 99 E HA 0.290 4.652 4.350 0.021 0.000 0.263 99 E C 0.284 176.777 176.600 -0.177 0.000 1.046 99 E CA -0.027 56.289 56.400 -0.140 0.000 0.908 99 E CB 0.823 30.460 29.700 -0.105 0.000 0.963 99 E HN 0.227 nan 8.360 nan 0.000 0.431 100 I N 3.779 124.206 120.570 -0.239 0.000 2.312 100 I HA 0.131 4.314 4.170 0.021 0.000 0.290 100 I C 0.073 176.108 176.117 -0.137 0.000 1.008 100 I CA -0.768 60.374 61.300 -0.262 0.000 1.226 100 I CB 0.487 38.247 38.000 -0.400 0.000 1.371 100 I HN 0.326 nan 8.210 nan 0.000 0.468 101 L N 6.632 127.826 121.223 -0.048 0.000 2.305 101 L HA 0.709 5.061 4.340 0.021 0.000 0.281 101 L C 0.371 177.286 176.870 0.074 0.000 1.085 101 L CA 0.236 55.081 54.840 0.007 0.000 0.813 101 L CB 1.370 43.451 42.059 0.036 0.000 1.157 101 L HN 0.648 nan 8.230 nan 0.000 0.436 102 G N 3.048 111.881 108.800 0.055 0.000 2.372 102 G HA2 0.500 4.472 3.960 0.021 0.000 0.323 102 G HA3 0.500 4.472 3.960 0.021 0.000 0.323 102 G C -1.406 173.543 174.900 0.082 0.000 1.152 102 G CA -0.309 44.853 45.100 0.104 0.000 0.906 102 G HN 0.619 nan 8.290 nan 0.000 0.460 103 D N -0.068 120.396 120.400 0.108 0.000 2.493 103 D HA 0.422 5.075 4.640 0.021 0.000 0.239 103 D C -1.016 175.336 176.300 0.087 0.000 1.049 103 D CA -0.723 53.319 54.000 0.070 0.000 1.008 103 D CB 2.218 43.037 40.800 0.032 0.000 1.398 103 D HN 0.257 nan 8.370 nan 0.000 0.513 104 N N 0.166 118.903 118.700 0.061 0.000 2.549 104 N HA 0.135 4.887 4.740 0.021 0.000 0.281 104 N C -0.245 175.285 175.510 0.034 0.000 1.084 104 N CA -0.217 52.871 53.050 0.064 0.000 0.862 104 N CB 1.299 39.830 38.487 0.073 0.000 1.333 104 N HN 0.390 nan 8.380 nan 0.000 0.523 105 T N -0.848 113.725 114.554 0.032 0.000 3.069 105 T HA 0.132 4.494 4.350 0.021 0.000 0.252 105 T C 0.748 175.464 174.700 0.025 0.000 1.053 105 T CA 0.122 62.231 62.100 0.014 0.000 0.964 105 T CB 0.299 69.168 68.868 0.000 0.000 1.005 105 T HN 0.208 nan 8.240 nan 0.000 0.532 106 D N 2.400 122.823 120.400 0.038 0.000 2.084 106 D HA -0.046 4.606 4.640 0.021 0.000 0.194 106 D C 2.338 178.647 176.300 0.015 0.000 0.990 106 D CA 1.698 55.722 54.000 0.041 0.000 0.826 106 D CB -0.721 40.108 40.800 0.048 0.000 0.971 106 D HN 0.568 nan 8.370 nan 0.000 0.453 107 G N 0.612 109.413 108.800 0.002 0.000 2.418 107 G HA2 -0.276 3.696 3.960 0.021 0.000 0.217 107 G HA3 -0.276 3.696 3.960 0.021 0.000 0.217 107 G C 1.637 176.518 174.900 -0.031 0.000 1.158 107 G CA 0.774 45.862 45.100 -0.020 0.000 0.771 107 G HN 0.207 nan 8.290 nan 0.000 0.545 108 E N 0.767 120.954 120.200 -0.022 0.000 2.150 108 E HA 0.023 4.386 4.350 0.021 0.000 0.193 108 E C 2.585 179.170 176.600 -0.025 0.000 0.985 108 E CA 1.323 57.707 56.400 -0.027 0.000 0.814 108 E CB -0.794 28.892 29.700 -0.024 0.000 0.752 108 E HN 0.239 nan 8.360 nan 0.000 0.466 109 G N 0.656 109.450 108.800 -0.010 0.000 2.422 109 G HA2 -0.237 3.735 3.960 0.021 0.000 0.218 109 G HA3 -0.237 3.735 3.960 0.021 0.000 0.218 109 G C 1.506 176.397 174.900 -0.016 0.000 1.146 109 G CA 0.891 45.993 45.100 0.004 0.000 0.769 109 G HN 0.360 nan 8.290 nan 0.000 0.547 110 L N 0.860 122.052 121.223 -0.052 0.000 1.994 110 L HA -0.028 4.324 4.340 0.021 0.000 0.208 110 L C 2.892 179.652 176.870 -0.184 0.000 1.071 110 L CA 1.580 56.322 54.840 -0.162 0.000 0.745 110 L CB -0.654 41.289 42.059 -0.195 0.000 0.892 110 L HN 0.071 nan 8.230 nan 0.000 0.431 111 V N -0.131 119.713 119.914 -0.115 0.000 2.287 111 V HA -0.305 3.828 4.120 0.021 0.000 0.248 111 V C 2.717 178.777 176.094 -0.057 0.000 1.053 111 V CA 1.921 64.168 62.300 -0.087 0.000 1.027 111 V CB -0.749 31.040 31.823 -0.056 0.000 0.646 111 V HN 0.561 nan 8.190 nan 0.000 0.447 112 Q N -0.625 119.153 119.800 -0.038 0.000 2.167 112 Q HA -0.214 4.138 4.340 0.021 0.000 0.202 112 Q C 2.026 178.027 176.000 0.002 0.000 0.970 112 Q CA 1.778 57.571 55.803 -0.016 0.000 0.855 112 Q CB -0.523 28.207 28.738 -0.014 0.000 0.911 112 Q HN 0.695 nan 8.270 nan 0.000 0.438 113 D N 0.346 120.752 120.400 0.009 0.000 2.117 113 D HA -0.078 4.575 4.640 0.021 0.000 0.198 113 D C 2.016 178.366 176.300 0.083 0.000 0.982 113 D CA 0.637 54.678 54.000 0.069 0.000 0.828 113 D CB -0.052 40.837 40.800 0.149 0.000 0.967 113 D HN 0.119 nan 8.370 nan 0.000 0.464 114 L N -0.103 121.122 121.223 0.002 0.000 2.012 114 L HA -0.168 4.185 4.340 0.021 0.000 0.210 114 L C 2.600 179.494 176.870 0.040 0.000 1.073 114 L CA 0.806 55.659 54.840 0.022 0.000 0.748 114 L CB -0.388 41.627 42.059 -0.075 0.000 0.891 114 L HN 0.155 nan 8.230 nan 0.000 0.431 115 L N -0.656 120.576 121.223 0.015 0.000 2.083 115 L HA -0.207 4.145 4.340 0.021 0.000 0.209 115 L C 2.817 179.703 176.870 0.027 0.000 1.083 115 L CA 1.099 55.950 54.840 0.018 0.000 0.752 115 L CB -0.783 41.279 42.059 0.005 0.000 0.899 115 L HN 0.262 nan 8.230 nan 0.000 0.433 116 A N -0.936 121.904 122.820 0.033 0.000 1.972 116 A HA -0.176 4.156 4.320 0.021 0.000 0.219 116 A C 2.075 179.685 177.584 0.044 0.000 1.169 116 A CA 1.182 53.239 52.037 0.034 0.000 0.635 116 A CB -0.246 18.776 19.000 0.036 0.000 0.810 116 A HN 0.404 nan 8.150 nan 0.000 0.446 117 Q N -0.909 118.929 119.800 0.064 0.000 2.365 117 Q HA 0.051 4.403 4.340 0.021 0.000 0.203 117 Q C -0.417 175.621 176.000 0.062 0.000 0.929 117 Q CA 0.297 56.143 55.803 0.072 0.000 0.948 117 Q CB 0.106 28.910 28.738 0.111 0.000 1.043 117 Q HN 0.799 nan 8.270 nan 0.000 0.505 118 Q N -0.713 119.117 119.800 0.049 0.000 2.487 118 Q HA -0.145 4.208 4.340 0.021 0.000 0.279 118 Q C -0.738 175.291 176.000 0.048 0.000 1.228 118 Q CA 0.186 56.014 55.803 0.041 0.000 0.873 118 Q CB -1.919 26.840 28.738 0.035 0.000 1.260 118 Q HN 0.079 nan 8.270 nan 0.000 0.471 119 V N 1.274 121.221 119.914 0.055 0.000 2.461 119 V HA 0.228 4.360 4.120 0.021 0.000 0.275 119 V C 0.265 176.385 176.094 0.044 0.000 1.047 119 V CA -0.547 61.789 62.300 0.061 0.000 0.955 119 V CB 1.132 33.002 31.823 0.079 0.000 0.988 119 V HN 0.275 nan 8.190 nan 0.000 0.471 120 L N 6.046 127.295 121.223 0.044 0.000 2.315 120 L HA 0.325 4.677 4.340 0.021 0.000 0.283 120 L C 0.574 177.466 176.870 0.036 0.000 1.089 120 L CA 0.702 55.563 54.840 0.035 0.000 0.833 120 L CB 0.402 42.481 42.059 0.034 0.000 1.170 120 L HN 0.599 nan 8.230 nan 0.000 0.442 121 L N 3.069 124.308 121.223 0.027 0.000 2.388 121 L HA 0.214 4.566 4.340 0.021 0.000 0.209 121 L C 0.983 177.869 176.870 0.026 0.000 1.061 121 L CA -0.141 54.715 54.840 0.025 0.000 0.834 121 L CB -0.238 41.828 42.059 0.012 0.000 1.029 121 L HN 0.563 nan 8.230 nan 0.000 0.473 122 K N 1.233 121.646 120.400 0.022 0.000 2.436 122 K HA 0.119 4.451 4.320 0.021 0.000 0.282 122 K C 0.976 177.591 176.600 0.026 0.000 1.044 122 K CA 0.892 57.192 56.287 0.022 0.000 1.028 122 K CB 0.224 32.734 32.500 0.017 0.000 0.919 122 K HN 0.280 nan 8.250 nan 0.000 0.474 123 G N 2.167 110.984 108.800 0.028 0.000 2.168 123 G HA2 -0.321 3.652 3.960 0.021 0.000 0.263 123 G HA3 -0.321 3.652 3.960 0.021 0.000 0.263 123 G C 0.128 175.050 174.900 0.037 0.000 0.977 123 G CA 0.272 45.390 45.100 0.030 0.000 0.659 123 G HN 0.897 nan 8.290 nan 0.000 0.533 124 A N 0.097 122.943 122.820 0.044 0.000 2.304 124 A HA 0.787 5.119 4.320 0.021 0.000 0.271 124 A C 0.834 178.464 177.584 0.075 0.000 1.091 124 A CA 0.857 52.928 52.037 0.057 0.000 0.812 124 A CB 0.451 19.487 19.000 0.060 0.000 1.056 124 A HN 1.651 nan 8.150 nan 0.000 0.489 125 T N -0.066 114.548 114.554 0.101 0.000 2.767 125 T HA 0.652 5.014 4.350 0.021 0.000 0.288 125 T C -0.300 174.526 174.700 0.210 0.000 0.963 125 T CA -0.238 61.960 62.100 0.163 0.000 1.019 125 T CB 0.109 69.082 68.868 0.174 0.000 0.923 125 T HN 0.375 nan 8.240 nan 0.000 0.468 126 I N 3.357 124.028 120.570 0.168 0.000 2.465 126 I HA 0.412 4.595 4.170 0.021 0.000 0.291 126 I C -0.869 175.221 176.117 -0.046 0.000 1.014 126 I CA -1.325 60.024 61.300 0.082 0.000 1.093 126 I CB 2.073 40.097 38.000 0.040 0.000 1.267 126 I HN 0.487 nan 8.210 nan 0.000 0.431 127 L N 7.368 128.473 121.223 -0.196 0.000 2.280 127 L HA 0.503 4.856 4.340 0.021 0.000 0.287 127 L C -1.134 175.638 176.870 -0.164 0.000 1.023 127 L CA -0.450 54.141 54.840 -0.416 0.000 0.819 127 L CB 1.361 42.942 42.059 -0.796 0.000 1.212 127 L HN 0.479 nan 8.230 nan 0.000 0.420 128 L N 6.963 128.117 121.223 -0.115 0.000 2.276 128 L HA 0.545 4.898 4.340 0.021 0.000 0.286 128 L C -0.706 176.152 176.870 -0.021 0.000 1.024 128 L CA -0.036 54.773 54.840 -0.051 0.000 0.826 128 L CB 0.710 42.748 42.059 -0.036 0.000 1.211 128 L HN 0.519 nan 8.230 nan 0.000 0.422 129 I N 5.860 126.426 120.570 -0.007 0.000 2.352 129 I HA 0.642 4.824 4.170 0.021 0.000 0.290 129 I C 0.829 176.984 176.117 0.064 0.000 1.036 129 I CA -0.053 61.283 61.300 0.060 0.000 1.336 129 I CB 0.489 38.495 38.000 0.011 0.000 1.407 129 I HN 0.822 nan 8.210 nan 0.000 0.497 130 G N 4.436 113.311 108.800 0.125 0.000 2.617 130 G HA2 0.188 4.160 3.960 0.021 0.000 0.686 130 G HA3 0.188 4.160 3.960 0.021 0.000 0.686 130 G C -0.461 174.440 174.900 0.002 0.000 1.214 130 G CA -0.273 44.862 45.100 0.060 0.000 0.796 130 G HN 0.950 nan 8.290 nan 0.000 0.654 131 A N 0.271 123.074 122.820 -0.029 0.000 2.592 131 A HA 0.798 5.131 4.320 0.021 0.000 0.290 131 A C 1.157 178.709 177.584 -0.053 0.000 0.998 131 A CA 1.191 53.196 52.037 -0.053 0.000 0.983 131 A CB -0.033 18.914 19.000 -0.089 0.000 1.240 131 A HN 2.257 nan 8.150 nan 0.000 0.535 132 G N -1.042 107.734 108.800 -0.040 0.000 2.510 132 G HA2 0.428 4.400 3.960 0.021 0.000 0.280 132 G HA3 0.428 4.400 3.960 0.021 0.000 0.280 132 G C 1.145 176.024 174.900 -0.036 0.000 1.386 132 G CA 0.185 45.260 45.100 -0.041 0.000 1.047 132 G HN 0.559 nan 8.290 nan 0.000 0.527 133 G N -0.280 108.497 108.800 -0.038 0.000 2.442 133 G HA2 0.010 3.982 3.960 0.021 0.000 0.219 133 G HA3 0.010 3.982 3.960 0.021 0.000 0.219 133 G C 1.950 176.838 174.900 -0.019 0.000 1.141 133 G CA 1.900 46.979 45.100 -0.034 0.000 0.763 133 G HN 0.907 nan 8.290 nan 0.000 0.554 134 A N 1.178 123.990 122.820 -0.013 0.000 1.877 134 A HA 0.252 4.585 4.320 0.021 0.000 0.216 134 A C 2.844 180.425 177.584 -0.005 0.000 1.186 134 A CA 2.358 54.394 52.037 -0.002 0.000 0.620 134 A CB -0.857 18.144 19.000 0.003 0.000 0.822 134 A HN 0.808 nan 8.150 nan 0.000 0.443 135 A N -0.314 122.499 122.820 -0.012 0.000 1.877 135 A HA -0.174 4.158 4.320 0.021 0.000 0.216 135 A C 2.259 179.835 177.584 -0.013 0.000 1.186 135 A CA 1.816 53.844 52.037 -0.014 0.000 0.620 135 A CB -0.537 18.452 19.000 -0.019 0.000 0.822 135 A HN 0.563 nan 8.150 nan 0.000 0.443 136 R N -0.527 119.963 120.500 -0.016 0.000 2.105 136 R HA -0.126 4.226 4.340 0.021 0.000 0.239 136 R C 2.146 178.445 176.300 -0.000 0.000 1.135 136 R CA 1.644 57.738 56.100 -0.011 0.000 0.967 136 R CB -0.667 29.620 30.300 -0.021 0.000 0.861 136 R HN 0.458 nan 8.270 nan 0.000 0.442 137 G N -0.142 108.658 108.800 -0.001 0.000 2.443 137 G HA2 -0.166 3.807 3.960 0.021 0.000 0.219 137 G HA3 -0.166 3.807 3.960 0.021 0.000 0.219 137 G C 1.238 176.139 174.900 0.002 0.000 1.131 137 G CA 0.845 45.949 45.100 0.007 0.000 0.775 137 G HN 0.372 nan 8.290 nan 0.000 0.547 138 V N -1.947 117.964 119.914 -0.005 0.000 3.650 138 V HA 0.340 4.472 4.120 0.021 0.000 0.271 138 V C 2.361 178.446 176.094 -0.014 0.000 1.281 138 V CA 0.224 62.515 62.300 -0.016 0.000 1.120 138 V CB -0.165 31.641 31.823 -0.029 0.000 0.856 138 V HN 0.233 nan 8.190 nan 0.000 0.443 139 L N 0.300 121.523 121.223 -0.001 0.000 1.994 139 L HA -0.119 4.234 4.340 0.021 0.000 0.208 139 L C 2.726 179.604 176.870 0.015 0.000 1.071 139 L CA 2.318 57.166 54.840 0.014 0.000 0.745 139 L CB -0.557 41.523 42.059 0.035 0.000 0.892 139 L HN 0.340 nan 8.230 nan 0.000 0.431 140 K N 0.145 120.544 120.400 -0.002 0.000 2.057 140 K HA -0.131 4.201 4.320 0.021 0.000 0.207 140 K C -0.579 175.990 176.600 -0.052 0.000 1.049 140 K CA 1.551 57.805 56.287 -0.054 0.000 0.931 140 K CB -1.269 31.148 32.500 -0.137 0.000 0.714 140 K HN 0.096 nan 8.250 nan 0.000 0.440 141 P HA -0.112 nan 4.420 nan 0.000 0.216 141 P C 1.049 178.330 177.300 -0.031 0.000 1.150 141 P CA 1.176 64.253 63.100 -0.039 0.000 0.837 141 P CB 0.051 31.730 31.700 -0.035 0.000 0.786 142 L N -1.677 119.531 121.223 -0.025 0.000 2.056 142 L HA -0.141 4.212 4.340 0.021 0.000 0.207 142 L C 2.377 179.246 176.870 -0.001 0.000 1.078 142 L CA 1.227 56.056 54.840 -0.018 0.000 0.749 142 L CB -0.926 41.123 42.059 -0.017 0.000 0.901 142 L HN -0.051 nan 8.230 nan 0.000 0.433 143 L N -0.496 120.733 121.223 0.009 0.000 2.131 143 L HA -0.215 4.138 4.340 0.021 0.000 0.210 143 L C 1.958 178.837 176.870 0.016 0.000 1.092 143 L CA 0.830 55.688 54.840 0.030 0.000 0.759 143 L CB -0.569 41.530 42.059 0.068 0.000 0.903 143 L HN 0.253 nan 8.230 nan 0.000 0.435 144 D N -0.424 119.971 120.400 -0.009 0.000 2.309 144 D HA -0.151 4.501 4.640 0.021 0.000 0.212 144 D C 1.962 178.258 176.300 -0.006 0.000 0.968 144 D CA 0.826 54.816 54.000 -0.016 0.000 0.882 144 D CB -0.016 40.764 40.800 -0.033 0.000 0.918 144 D HN 0.293 nan 8.370 nan 0.000 0.503 145 Q N -0.064 119.734 119.800 -0.003 0.000 2.365 145 Q HA 0.065 4.417 4.340 0.021 0.000 0.203 145 Q C -0.042 175.965 176.000 0.010 0.000 0.929 145 Q CA 0.033 55.837 55.803 0.001 0.000 0.948 145 Q CB 0.271 29.006 28.738 -0.004 0.000 1.043 145 Q HN 0.424 nan 8.270 nan 0.000 0.505 146 Q N 0.442 120.251 119.800 0.016 0.000 2.460 146 Q HA -0.152 4.200 4.340 0.021 0.000 0.311 146 Q C -2.233 173.783 176.000 0.027 0.000 1.396 146 Q CA 0.106 55.922 55.803 0.023 0.000 0.838 146 Q CB -1.448 27.302 28.738 0.019 0.000 1.140 146 Q HN 0.311 nan 8.270 nan 0.000 0.415 147 P HA 0.059 nan 4.420 nan 0.000 0.274 147 P C 0.488 177.813 177.300 0.041 0.000 1.246 147 P CA 0.543 63.665 63.100 0.037 0.000 0.795 147 P CB 0.886 32.611 31.700 0.040 0.000 1.006 148 A N 1.991 124.838 122.820 0.045 0.000 1.902 148 A HA -0.006 4.327 4.320 0.021 0.000 0.217 148 A C 1.044 178.659 177.584 0.052 0.000 1.181 148 A CA 2.046 54.110 52.037 0.044 0.000 0.623 148 A CB -0.950 18.076 19.000 0.044 0.000 0.818 148 A HN 0.802 nan 8.150 nan 0.000 0.443 149 S N -2.503 113.236 115.700 0.065 0.000 2.567 149 S HA 0.654 5.136 4.470 0.021 0.000 0.270 149 S C -1.150 173.497 174.600 0.078 0.000 1.152 149 S CA -0.781 57.462 58.200 0.072 0.000 0.835 149 S CB 0.727 63.978 63.200 0.085 0.000 1.115 149 S HN 0.356 nan 8.310 nan 0.000 0.459 150 I N 1.599 122.206 120.570 0.061 0.000 2.436 150 I HA 0.408 4.590 4.170 0.021 0.000 0.289 150 I C -0.638 175.497 176.117 0.029 0.000 1.010 150 I CA -0.536 60.788 61.300 0.039 0.000 1.098 150 I CB 2.376 40.390 38.000 0.023 0.000 1.266 150 I HN 0.665 nan 8.210 nan 0.000 0.434 151 T N 5.610 120.162 114.554 -0.003 0.000 2.756 151 T HA 0.359 4.721 4.350 0.021 0.000 0.290 151 T C -0.023 174.640 174.700 -0.062 0.000 0.985 151 T CA -0.393 61.695 62.100 -0.020 0.000 0.955 151 T CB 1.277 70.132 68.868 -0.022 0.000 0.930 151 T HN 0.172 nan 8.240 nan 0.000 0.451 152 V N 3.907 123.802 119.914 -0.032 0.000 2.461 152 V HA 0.552 4.685 4.120 0.021 0.000 0.275 152 V C 0.672 176.755 176.094 -0.018 0.000 1.047 152 V CA -0.339 61.939 62.300 -0.037 0.000 0.955 152 V CB 1.438 33.228 31.823 -0.054 0.000 0.988 152 V HN 0.896 nan 8.190 nan 0.000 0.471 153 T N 4.320 118.890 114.554 0.027 0.000 2.906 153 T HA 0.651 5.013 4.350 0.021 0.000 0.295 153 T C -0.922 173.839 174.700 0.102 0.000 1.061 153 T CA -0.559 61.605 62.100 0.108 0.000 1.000 153 T CB 1.668 70.678 68.868 0.238 0.000 1.103 153 T HN 0.824 nan 8.240 nan 0.000 0.486 154 N N 0.315 118.914 118.700 -0.169 0.000 2.823 154 N HA 0.359 5.111 4.740 0.021 0.000 0.251 154 N C 0.649 175.378 175.510 -1.302 0.000 1.392 154 N CA -0.741 51.958 53.050 -0.585 0.000 0.864 154 N CB 1.567 39.875 38.487 -0.299 0.000 1.481 154 N HN 0.545 nan 8.380 nan 0.000 0.508 155 R N -0.394 119.198 120.500 -1.514 0.000 2.096 155 R HA -0.062 4.290 4.340 0.021 0.000 0.240 155 R C -0.067 175.973 176.300 -0.433 0.000 1.139 155 R CA 1.985 57.472 56.100 -1.022 0.000 0.952 155 R CB -0.524 29.508 30.300 -0.448 0.000 0.854 155 R HN 0.711 nan 8.270 nan 0.000 0.436 156 T N -2.526 111.848 114.554 -0.300 0.000 2.771 156 T HA 0.172 4.535 4.350 0.021 0.000 0.281 156 T C 0.514 175.169 174.700 -0.075 0.000 0.982 156 T CA -0.833 61.194 62.100 -0.122 0.000 0.978 156 T CB 1.365 70.185 68.868 -0.081 0.000 0.930 156 T HN 0.221 nan 8.240 nan 0.000 0.447 157 F N 3.319 123.196 119.950 -0.121 0.000 2.091 157 F HA -0.057 4.483 4.527 0.021 0.000 0.299 157 F C 2.468 178.227 175.800 -0.069 0.000 1.103 157 F CA 2.062 60.012 58.000 -0.084 0.000 1.228 157 F CB -0.838 38.132 39.000 -0.050 0.000 0.984 157 F HN 0.782 nan 8.300 nan 0.000 0.477 158 A N 0.166 122.965 122.820 -0.036 0.000 1.903 158 A HA -0.353 3.979 4.320 0.021 0.000 0.219 158 A C 2.301 179.752 177.584 -0.222 0.000 1.191 158 A CA 2.364 54.323 52.037 -0.130 0.000 0.638 158 A CB -1.082 17.911 19.000 -0.011 0.000 0.823 158 A HN 0.521 nan 8.150 nan 0.000 0.451 159 K N -0.670 119.625 120.400 -0.175 0.000 2.097 159 K HA -0.058 4.275 4.320 0.021 0.000 0.206 159 K C 2.110 178.591 176.600 -0.199 0.000 1.049 159 K CA 1.218 57.410 56.287 -0.159 0.000 0.933 159 K CB -0.309 32.114 32.500 -0.128 0.000 0.717 159 K HN 0.416 nan 8.250 nan 0.000 0.442 160 A N 0.934 123.592 122.820 -0.269 0.000 1.898 160 A HA -0.186 4.146 4.320 0.021 0.000 0.216 160 A C 2.009 179.383 177.584 -0.349 0.000 1.181 160 A CA 1.624 53.496 52.037 -0.274 0.000 0.620 160 A CB -0.532 18.308 19.000 -0.267 0.000 0.819 160 A HN 0.532 nan 8.150 nan 0.000 0.442 161 E N -0.206 119.643 120.200 -0.584 0.000 2.077 161 E HA -0.267 4.095 4.350 0.021 0.000 0.193 161 E C 2.155 178.606 176.600 -0.249 0.000 0.989 161 E CA 1.465 57.560 56.400 -0.508 0.000 0.800 161 E CB -0.161 29.156 29.700 -0.639 0.000 0.746 161 E HN 0.762 nan 8.360 nan 0.000 0.452 162 Q N 0.226 119.903 119.800 -0.206 0.000 2.050 162 Q HA -0.163 4.189 4.340 0.021 0.000 0.202 162 Q C 2.453 178.392 176.000 -0.101 0.000 0.980 162 Q CA 1.303 57.032 55.803 -0.123 0.000 0.840 162 Q CB -0.091 28.585 28.738 -0.103 0.000 0.898 162 Q HN 0.370 nan 8.270 nan 0.000 0.424 163 L N 0.037 121.195 121.223 -0.108 0.000 2.046 163 L HA -0.183 4.170 4.340 0.021 0.000 0.208 163 L C 2.445 179.276 176.870 -0.065 0.000 1.077 163 L CA 0.943 55.739 54.840 -0.074 0.000 0.747 163 L CB -0.489 41.528 42.059 -0.070 0.000 0.896 163 L HN 0.247 nan 8.230 nan 0.000 0.432 164 A N -0.626 122.141 122.820 -0.089 0.000 1.933 164 A HA -0.199 4.133 4.320 0.021 0.000 0.218 164 A C 2.105 179.648 177.584 -0.067 0.000 1.175 164 A CA 1.409 53.404 52.037 -0.069 0.000 0.628 164 A CB -0.325 18.628 19.000 -0.078 0.000 0.814 164 A HN 0.371 nan 8.150 nan 0.000 0.444 165 E N -0.526 119.628 120.200 -0.077 0.000 2.150 165 E HA -0.162 4.201 4.350 0.021 0.000 0.193 165 E C 1.934 178.488 176.600 -0.078 0.000 0.985 165 E CA 1.054 57.411 56.400 -0.071 0.000 0.814 165 E CB -0.441 29.222 29.700 -0.062 0.000 0.752 165 E HN 0.557 nan 8.360 nan 0.000 0.466 166 L N 0.833 122.021 121.223 -0.058 0.000 2.083 166 L HA -0.127 4.225 4.340 0.021 0.000 0.209 166 L C 2.048 178.883 176.870 -0.058 0.000 1.083 166 L CA 1.369 56.187 54.840 -0.037 0.000 0.752 166 L CB -0.050 42.008 42.059 -0.002 0.000 0.899 166 L HN 0.053 nan 8.230 nan 0.000 0.433 167 V N -4.134 115.745 119.914 -0.059 0.000 3.376 167 V HA 0.465 4.597 4.120 0.021 0.000 0.313 167 V C 2.070 178.019 176.094 -0.242 0.000 1.393 167 V CA 0.342 62.603 62.300 -0.065 0.000 1.125 167 V CB -0.931 30.991 31.823 0.166 0.000 1.037 167 V HN 0.274 nan 8.190 nan 0.000 0.440 168 A N 1.304 123.984 122.820 -0.232 0.000 1.978 168 A HA 0.042 4.375 4.320 0.021 0.000 0.220 168 A C 2.270 179.710 177.584 -0.240 0.000 1.170 168 A CA 2.090 54.019 52.037 -0.179 0.000 0.636 168 A CB -0.581 18.343 19.000 -0.126 0.000 0.810 168 A HN 1.109 nan 8.150 nan 0.000 0.448 169 A N -2.024 120.521 122.820 -0.458 0.000 2.235 169 A HA 0.214 4.547 4.320 0.021 0.000 0.208 169 A C 1.459 178.881 177.584 -0.269 0.000 1.172 169 A CA 0.766 52.574 52.037 -0.382 0.000 0.786 169 A CB -0.494 18.261 19.000 -0.407 0.000 0.804 169 A HN 0.578 nan 8.150 nan 0.000 0.479 170 Y N -1.053 119.250 120.300 0.005 0.000 2.449 170 Y HA 0.450 5.012 4.550 0.021 0.000 0.254 170 Y C 1.355 177.259 175.900 0.006 0.000 1.140 170 Y CA -0.355 57.748 58.100 0.005 0.000 1.272 170 Y CB -0.012 38.450 38.460 0.004 0.000 1.114 170 Y HN 0.333 nan 8.280 nan 0.000 0.525 171 G N -0.190 108.669 108.800 0.099 0.000 2.323 171 G HA2 0.219 4.192 3.960 0.021 0.000 0.291 171 G HA3 0.219 4.192 3.960 0.021 0.000 0.291 171 G C -1.728 173.195 174.900 0.037 0.000 1.278 171 G CA -1.084 44.057 45.100 0.069 0.000 0.860 171 G HN -0.142 nan 8.290 nan 0.000 0.504 172 E N 0.142 120.365 120.200 0.039 0.000 1.996 172 E HA 0.520 4.882 4.350 0.021 0.000 0.280 172 E C -0.533 176.089 176.600 0.036 0.000 1.092 172 E CA -0.268 56.152 56.400 0.033 0.000 0.862 172 E CB 0.823 30.545 29.700 0.038 0.000 1.066 172 E HN 0.543 nan 8.360 nan 0.000 0.396 173 V N 5.811 125.739 119.914 0.024 0.000 2.407 173 V HA 0.410 4.543 4.120 0.021 0.000 0.291 173 V C -0.071 176.034 176.094 0.019 0.000 1.018 173 V CA -0.900 61.412 62.300 0.021 0.000 0.842 173 V CB 1.456 33.284 31.823 0.009 0.000 0.996 173 V HN 0.554 nan 8.190 nan 0.000 0.426 174 K N 2.816 123.236 120.400 0.033 0.000 2.166 174 K HA 0.921 5.253 4.320 0.021 0.000 0.245 174 K C -0.453 176.165 176.600 0.029 0.000 0.967 174 K CA -0.647 55.670 56.287 0.049 0.000 0.863 174 K CB 2.397 34.948 32.500 0.085 0.000 1.107 174 K HN 0.764 nan 8.250 nan 0.000 0.436 175 A N 1.847 124.696 122.820 0.048 0.000 2.371 175 A HA 0.461 4.793 4.320 0.021 0.000 0.311 175 A C -1.300 176.403 177.584 0.198 0.000 1.068 175 A CA -0.651 51.385 52.037 -0.002 0.000 0.744 175 A CB 1.162 20.011 19.000 -0.252 0.000 1.239 175 A HN 0.661 nan 8.150 nan 0.000 0.435 176 Q N 0.623 120.533 119.800 0.183 0.000 2.309 176 Q HA 0.583 4.935 4.340 0.021 0.000 0.273 176 Q C -0.560 175.603 176.000 0.272 0.000 1.040 176 Q CA -0.817 55.167 55.803 0.302 0.000 0.834 176 Q CB 2.485 31.349 28.738 0.210 0.000 1.345 176 Q HN 1.036 nan 8.270 nan 0.000 0.414 177 A N 1.384 124.404 122.820 0.332 0.000 2.386 177 A HA 0.318 4.650 4.320 0.021 0.000 0.248 177 A C 0.382 178.106 177.584 0.233 0.000 1.082 177 A CA -0.183 51.970 52.037 0.194 0.000 0.789 177 A CB -0.001 19.096 19.000 0.161 0.000 1.025 177 A HN 0.712 nan 8.150 nan 0.000 0.490 178 F N 0.811 120.803 119.950 0.071 0.000 2.063 178 F HA -0.292 4.247 4.527 0.020 0.000 0.298 178 F C 2.410 178.244 175.800 0.056 0.000 1.105 178 F CA 2.396 60.428 58.000 0.053 0.000 1.215 178 F CB -1.169 37.852 39.000 0.035 0.000 0.972 178 F HN 0.833 nan 8.300 nan 0.000 0.483 179 E N -0.249 120.105 120.200 0.256 0.000 2.209 179 E HA -0.255 4.107 4.350 0.021 0.000 0.196 179 E C 1.815 178.482 176.600 0.112 0.000 0.993 179 E CA 1.509 57.998 56.400 0.148 0.000 0.819 179 E CB -0.724 29.037 29.700 0.102 0.000 0.745 179 E HN 0.558 nan 8.360 nan 0.000 0.477 180 Q N 0.576 120.448 119.800 0.121 0.000 2.331 180 Q HA 0.115 4.467 4.340 0.021 0.000 0.203 180 Q C 0.328 176.395 176.000 0.111 0.000 0.944 180 Q CA 0.076 55.936 55.803 0.095 0.000 0.892 180 Q CB 0.080 28.875 28.738 0.095 0.000 0.983 180 Q HN 0.302 nan 8.270 nan 0.000 0.482 181 L N 2.027 123.336 121.223 0.143 0.000 2.615 181 L HA -0.038 4.315 4.340 0.021 0.000 0.271 181 L C 0.710 177.647 176.870 0.112 0.000 1.183 181 L CA 0.449 55.383 54.840 0.157 0.000 0.933 181 L CB 0.202 42.358 42.059 0.162 0.000 1.199 181 L HN -0.018 nan 8.230 nan 0.000 0.487 182 K N 3.642 124.100 120.400 0.097 0.000 2.665 182 K HA 0.171 4.504 4.320 0.021 0.000 0.194 182 K C -0.491 176.108 176.600 -0.001 0.000 1.135 182 K CA -0.070 56.242 56.287 0.043 0.000 1.089 182 K CB 0.990 33.510 32.500 0.033 0.000 0.817 182 K HN 0.757 nan 8.250 nan 0.000 0.506 183 Q N -0.794 118.989 119.800 -0.028 0.000 2.553 183 Q HA 0.525 4.878 4.340 0.021 0.000 0.293 183 Q C -0.620 175.227 176.000 -0.254 0.000 1.038 183 Q CA -0.822 54.889 55.803 -0.154 0.000 0.777 183 Q CB 1.585 30.186 28.738 -0.229 0.000 1.487 183 Q HN -0.016 nan 8.270 nan 0.000 0.426 184 S N -0.013 115.517 115.700 -0.285 0.000 2.652 184 S HA 0.628 5.110 4.470 0.021 0.000 0.270 184 S C -1.002 173.304 174.600 -0.490 0.000 1.243 184 S CA -0.349 57.715 58.200 -0.227 0.000 0.999 184 S CB 0.380 63.525 63.200 -0.092 0.000 0.973 184 S HN 0.519 nan 8.310 nan 0.000 0.544 185 Y N -0.364 119.923 120.300 -0.022 0.000 2.512 185 Y HA 0.365 4.927 4.550 0.021 0.000 0.348 185 Y C 0.747 176.667 175.900 0.033 0.000 0.990 185 Y CA -1.018 57.084 58.100 0.004 0.000 1.033 185 Y CB 1.613 40.072 38.460 -0.002 0.000 1.259 185 Y HN 0.579 nan 8.280 nan 0.000 0.461 186 D N 0.791 121.302 120.400 0.185 0.000 2.117 186 D HA -0.023 4.630 4.640 0.021 0.000 0.198 186 D C -0.202 176.192 176.300 0.157 0.000 0.982 186 D CA 1.513 55.594 54.000 0.135 0.000 0.828 186 D CB 0.329 41.190 40.800 0.101 0.000 0.967 186 D HN 0.120 nan 8.370 nan 0.000 0.464 187 V N 1.318 121.336 119.914 0.174 0.000 2.525 187 V HA 0.312 4.444 4.120 0.021 0.000 0.299 187 V C -0.612 175.574 176.094 0.154 0.000 1.034 187 V CA -0.763 61.632 62.300 0.160 0.000 0.863 187 V CB 2.219 34.110 31.823 0.114 0.000 0.999 187 V HN -0.167 nan 8.190 nan 0.000 0.423 188 I N 5.901 126.588 120.570 0.196 0.000 2.362 188 I HA 0.524 4.707 4.170 0.021 0.000 0.289 188 I C -0.327 175.914 176.117 0.206 0.000 0.994 188 I CA -0.061 61.346 61.300 0.178 0.000 1.158 188 I CB 1.614 39.775 38.000 0.267 0.000 1.315 188 I HN 0.417 nan 8.210 nan 0.000 0.451 189 I N 5.321 125.952 120.570 0.103 0.000 2.382 189 I HA 0.323 4.505 4.170 0.021 0.000 0.286 189 I C -0.332 175.762 176.117 -0.037 0.000 1.002 189 I CA -0.668 60.682 61.300 0.083 0.000 1.135 189 I CB 1.534 39.556 38.000 0.037 0.000 1.288 189 I HN 0.478 nan 8.210 nan 0.000 0.448 190 N N 3.663 122.257 118.700 -0.175 0.000 2.420 190 N HA 0.142 4.895 4.740 0.021 0.000 0.249 190 N C 0.641 176.047 175.510 -0.174 0.000 1.033 190 N CA -0.189 52.626 53.050 -0.393 0.000 0.944 190 N CB 1.022 38.846 38.487 -1.105 0.000 1.113 190 N HN 0.589 nan 8.380 nan 0.000 0.502 191 S N 0.683 116.323 115.700 -0.100 0.000 2.540 191 S HA 0.059 4.542 4.470 0.021 0.000 0.218 191 S C 0.510 175.087 174.600 -0.037 0.000 0.977 191 S CA -0.255 57.921 58.200 -0.040 0.000 0.918 191 S CB -0.633 62.557 63.200 -0.018 0.000 0.806 191 S HN 0.577 nan 8.310 nan 0.000 0.496 192 T N 0.540 115.061 114.554 -0.055 0.000 2.909 192 T HA 0.595 4.957 4.350 0.021 0.000 0.289 192 T C 0.172 174.853 174.700 -0.032 0.000 1.005 192 T CA -0.497 61.590 62.100 -0.021 0.000 1.084 192 T CB 1.274 70.156 68.868 0.024 0.000 0.975 192 T HN 0.103 nan 8.240 nan 0.000 0.509 193 S N 1.092 116.782 115.700 -0.017 0.000 2.614 193 S HA 0.565 5.047 4.470 0.021 0.000 0.265 193 S C 0.749 175.342 174.600 -0.011 0.000 1.303 193 S CA -0.635 57.552 58.200 -0.022 0.000 1.000 193 S CB 0.316 63.502 63.200 -0.022 0.000 0.935 193 S HN 1.129 nan 8.310 nan 0.000 0.551 194 A N 1.801 124.612 122.820 -0.015 0.000 2.498 194 A HA 0.442 4.775 4.320 0.021 0.000 0.239 194 A C 0.612 178.195 177.584 -0.003 0.000 1.068 194 A CA -0.143 51.892 52.037 -0.003 0.000 0.766 194 A CB -0.023 18.971 19.000 -0.009 0.000 1.003 194 A HN 0.634 nan 8.150 nan 0.000 0.497 201 P HA 0.307 nan 4.420 nan 0.000 0.271 201 P C -0.415 176.634 177.300 -0.419 0.000 1.216 201 P CA -0.435 62.417 63.100 -0.415 0.000 0.776 201 P CB 0.911 32.167 31.700 -0.739 0.000 0.881 202 A N 3.582 126.310 122.820 -0.153 0.000 3.046 202 A HA 0.209 4.541 4.320 0.021 0.000 0.259 202 A C 0.261 177.823 177.584 -0.037 0.000 1.843 202 A CA 0.009 52.025 52.037 -0.035 0.000 1.451 202 A CB -1.479 17.583 19.000 0.104 0.000 1.025 202 A HN 0.500 nan 8.150 nan 0.000 0.625 203 I N 0.145 120.637 120.570 -0.131 0.000 2.530 203 I HA 0.193 4.376 4.170 0.021 0.000 0.297 203 I C -0.382 175.807 176.117 0.121 0.000 1.011 203 I CA -0.971 60.312 61.300 -0.027 0.000 1.107 203 I CB 1.887 39.822 38.000 -0.108 0.000 1.285 203 I HN 0.239 nan 8.210 nan 0.000 0.436 204 D N 8.209 128.661 120.400 0.087 0.000 2.401 204 D HA 0.078 4.730 4.640 0.021 0.000 0.254 204 D C -1.600 174.710 176.300 0.016 0.000 1.192 204 D CA -1.725 52.313 54.000 0.063 0.000 0.885 204 D CB 1.402 42.228 40.800 0.043 0.000 1.147 204 D HN 0.223 nan 8.370 nan 0.000 0.478 205 P HA -0.118 nan 4.420 nan 0.000 0.236 205 P C 1.438 178.676 177.300 -0.104 0.000 1.172 205 P CA 0.102 63.066 63.100 -0.226 0.000 0.759 205 P CB 0.250 31.569 31.700 -0.635 0.000 0.843 206 V N 1.222 121.100 119.914 -0.061 0.000 2.867 206 V HA -0.212 3.920 4.120 0.021 0.000 0.260 206 V C 2.253 178.303 176.094 -0.073 0.000 1.099 206 V CA 1.210 63.489 62.300 -0.035 0.000 1.122 206 V CB -1.145 30.668 31.823 -0.017 0.000 0.708 206 V HN 0.099 nan 8.190 nan 0.000 0.490 207 I N -2.715 117.753 120.570 -0.170 0.000 2.423 207 I HA -0.110 4.072 4.170 0.021 0.000 0.254 207 I C 0.533 176.488 176.117 -0.271 0.000 1.151 207 I CA 1.070 62.257 61.300 -0.188 0.000 1.421 207 I CB -0.667 37.157 38.000 -0.294 0.000 1.079 207 I HN 0.190 nan 8.210 nan 0.000 0.431 208 F N 2.055 121.991 119.950 -0.023 0.000 2.390 208 F HA 0.484 5.023 4.527 0.020 0.000 0.361 208 F C 0.736 176.515 175.800 -0.035 0.000 1.124 208 F CA -0.545 57.430 58.000 -0.041 0.000 1.149 208 F CB 0.875 39.792 39.000 -0.138 0.000 1.160 208 F HN -0.070 nan 8.300 nan 0.000 0.501 209 S N 1.067 116.857 115.700 0.151 0.000 2.745 209 S HA 0.318 4.801 4.470 0.021 0.000 0.292 209 S C 1.340 175.981 174.600 0.067 0.000 1.133 209 S CA -0.077 58.168 58.200 0.075 0.000 0.998 209 S CB 1.087 64.309 63.200 0.037 0.000 1.087 209 S HN 0.693 nan 8.310 nan 0.000 0.551 210 S N 1.741 117.461 115.700 0.034 0.000 2.402 210 S HA -0.072 4.410 4.470 0.021 0.000 0.233 210 S C 1.211 175.827 174.600 0.027 0.000 1.030 210 S CA 0.796 59.007 58.200 0.019 0.000 1.003 210 S CB -0.367 62.837 63.200 0.007 0.000 0.813 210 S HN 0.695 nan 8.310 nan 0.000 0.477 211 R N 1.093 121.616 120.500 0.039 0.000 2.472 211 R HA 0.409 4.761 4.340 0.021 0.000 0.279 211 R C -0.101 176.242 176.300 0.071 0.000 0.953 211 R CA -0.033 56.094 56.100 0.045 0.000 1.088 211 R CB -0.024 30.297 30.300 0.036 0.000 1.197 211 R HN 0.326 nan 8.270 nan 0.000 0.536 212 S N 0.802 116.560 115.700 0.098 0.000 2.576 212 S HA 0.244 4.727 4.470 0.021 0.000 0.276 212 S C 0.236 174.929 174.600 0.154 0.000 1.339 212 S CA -0.203 58.087 58.200 0.149 0.000 1.039 212 S CB 1.730 65.066 63.200 0.226 0.000 0.902 212 S HN -0.121 nan 8.310 nan 0.000 0.516 213 V N 2.349 122.369 119.914 0.177 0.000 2.495 213 V HA 0.462 4.594 4.120 0.021 0.000 0.298 213 V C 0.042 176.285 176.094 0.248 0.000 1.031 213 V CA -0.874 61.534 62.300 0.179 0.000 0.871 213 V CB 1.158 33.075 31.823 0.156 0.000 0.988 213 V HN 1.119 nan 8.190 nan 0.000 0.432 214 C N 4.684 124.142 119.300 0.263 0.000 2.379 214 C HA 0.793 5.265 4.460 0.021 0.000 0.323 214 C C -0.921 174.257 174.990 0.315 0.000 1.262 214 C CA -0.969 58.265 59.018 0.360 0.000 1.581 214 C CB 0.435 28.466 27.740 0.485 0.000 2.221 214 C HN 0.845 nan 8.230 nan 0.000 0.497 215 Y N 2.890 123.308 120.300 0.197 0.000 2.328 215 Y HA 0.535 5.097 4.550 0.020 0.000 0.336 215 Y C -0.308 175.640 175.900 0.081 0.000 0.960 215 Y CA 0.073 58.251 58.100 0.129 0.000 1.134 215 Y CB 0.837 39.349 38.460 0.086 0.000 1.166 215 Y HN 0.895 nan 8.280 nan 0.000 0.464 216 D N 5.225 125.579 120.400 -0.077 0.000 2.193 216 D HA 0.223 4.875 4.640 0.021 0.000 0.244 216 D C 0.598 176.893 176.300 -0.009 0.000 1.064 216 D CA -0.247 53.730 54.000 -0.038 0.000 0.845 216 D CB 1.460 42.278 40.800 0.029 0.000 1.148 216 D HN 0.769 nan 8.370 nan 0.000 0.464 217 M N 1.854 121.515 119.600 0.101 0.000 2.296 217 M HA -0.026 4.467 4.480 0.021 0.000 0.265 217 M C 0.589 176.956 176.300 0.113 0.000 1.064 217 M CA 0.725 56.127 55.300 0.170 0.000 1.109 217 M CB 0.014 32.689 32.600 0.126 0.000 1.396 217 M HN 0.297 nan 8.290 nan 0.000 0.430 218 M N 0.372 119.990 119.600 0.029 0.000 2.228 218 M HA 0.213 4.705 4.480 0.021 0.000 0.326 218 M C -0.386 175.939 176.300 0.041 0.000 1.122 218 M CA -0.155 55.126 55.300 -0.031 0.000 1.161 218 M CB -0.275 32.292 32.600 -0.054 0.000 1.437 218 M HN 0.133 nan 8.290 nan 0.000 0.465 219 Y N -1.559 118.734 120.300 -0.011 0.000 2.588 219 Y HA 0.894 5.455 4.550 0.018 0.000 0.343 219 Y C -0.282 175.599 175.900 -0.032 0.000 1.065 219 Y CA -0.964 57.116 58.100 -0.032 0.000 1.038 219 Y CB 1.527 39.963 38.460 -0.040 0.000 1.297 219 Y HN 0.868 nan 8.280 nan 0.000 0.467 220 G N 1.114 110.034 108.800 0.200 0.000 2.340 220 G HA2 0.266 4.238 3.960 0.021 0.000 0.299 220 G HA3 0.266 4.238 3.960 0.021 0.000 0.299 220 G C -2.108 172.814 174.900 0.037 0.000 1.291 220 G CA -1.390 43.772 45.100 0.104 0.000 0.841 220 G HN 0.784 nan 8.290 nan 0.000 0.500 221 K N 0.210 120.609 120.400 -0.002 0.000 2.326 221 K HA 0.477 4.810 4.320 0.021 0.000 0.275 221 K C 1.206 177.773 176.600 -0.055 0.000 1.018 221 K CA 1.209 57.473 56.287 -0.039 0.000 0.962 221 K CB 0.342 32.820 32.500 -0.036 0.000 0.953 221 K HN 2.014 nan 8.250 nan 0.000 0.475 222 G N 2.373 111.104 108.800 -0.116 0.000 2.550 222 G HA2 -0.327 3.646 3.960 0.021 0.000 0.277 222 G HA3 -0.327 3.646 3.960 0.021 0.000 0.277 222 G C -1.039 173.697 174.900 -0.273 0.000 1.190 222 G CA 0.176 45.173 45.100 -0.171 0.000 0.971 222 G HN 0.619 nan 8.290 nan 0.000 0.559 223 Y N 1.716 122.021 120.300 0.008 0.000 2.361 223 Y HA 0.555 5.119 4.550 0.022 0.000 0.332 223 Y C 1.412 177.331 175.900 0.032 0.000 1.101 223 Y CA 0.065 58.175 58.100 0.017 0.000 1.137 223 Y CB 1.671 40.136 38.460 0.008 0.000 1.207 223 Y HN 0.863 nan 8.280 nan 0.000 0.463 224 T N -1.705 112.973 114.554 0.207 0.000 2.813 224 T HA 0.141 4.503 4.350 0.021 0.000 0.297 224 T C 1.417 176.225 174.700 0.180 0.000 1.036 224 T CA -0.196 61.998 62.100 0.156 0.000 1.044 224 T CB 0.776 69.734 68.868 0.151 0.000 0.993 224 T HN 0.612 nan 8.240 nan 0.000 0.535 225 V N -0.605 119.395 119.914 0.144 0.000 2.332 225 V HA -0.065 4.067 4.120 0.021 0.000 0.248 225 V C 2.130 178.336 176.094 0.187 0.000 1.055 225 V CA 1.777 64.156 62.300 0.131 0.000 1.038 225 V CB -1.729 30.143 31.823 0.082 0.000 0.651 225 V HN 0.832 nan 8.190 nan 0.000 0.450 226 F N 2.301 122.311 119.950 0.101 0.000 2.146 226 F HA -0.058 4.481 4.527 0.021 0.000 0.298 226 F C 2.294 178.237 175.800 0.239 0.000 1.096 226 F CA 2.113 60.221 58.000 0.179 0.000 1.275 226 F CB -0.312 38.774 39.000 0.144 0.000 1.008 226 F HN 0.157 nan 8.300 nan 0.000 0.480 227 N N 0.330 119.251 118.700 0.368 0.000 2.309 227 N HA -0.138 4.614 4.740 0.021 0.000 0.182 227 N C 1.740 177.252 175.510 0.004 0.000 1.018 227 N CA 1.041 54.220 53.050 0.214 0.000 0.876 227 N CB -0.393 38.264 38.487 0.282 0.000 0.972 227 N HN 0.503 nan 8.380 nan 0.000 0.434 228 Q N -0.958 118.871 119.800 0.047 0.000 2.050 228 Q HA -0.166 4.187 4.340 0.021 0.000 0.202 228 Q C 1.777 177.740 176.000 -0.061 0.000 0.980 228 Q CA 1.344 57.118 55.803 -0.048 0.000 0.840 228 Q CB -0.232 28.528 28.738 0.036 0.000 0.898 228 Q HN 0.468 nan 8.270 nan 0.000 0.424 229 W N 1.027 122.211 121.300 -0.194 0.000 2.355 229 W HA -0.206 4.466 4.660 0.020 0.000 0.309 229 W C 2.258 178.591 176.519 -0.310 0.000 1.206 229 W CA 1.985 59.219 57.345 -0.184 0.000 1.284 229 W CB -0.530 28.795 29.460 -0.226 0.000 1.145 229 W HN 0.113 nan 8.180 nan 0.000 0.502 230 A N 0.710 123.176 122.820 -0.591 0.000 1.883 230 A HA -0.223 4.110 4.320 0.021 0.000 0.217 230 A C 2.041 179.068 177.584 -0.929 0.000 1.186 230 A CA 2.110 53.363 52.037 -1.306 0.000 0.624 230 A CB -0.874 17.597 19.000 -0.881 0.000 0.822 230 A HN 0.408 nan 8.150 nan 0.000 0.444 231 R N -0.836 119.343 120.500 -0.536 0.000 2.073 231 R HA -0.151 4.202 4.340 0.021 0.000 0.234 231 R C 2.504 178.561 176.300 -0.405 0.000 1.134 231 R CA 1.756 57.599 56.100 -0.427 0.000 0.952 231 R CB -0.350 29.694 30.300 -0.427 0.000 0.850 231 R HN 0.681 nan 8.270 nan 0.000 0.433 232 Q N -0.722 118.836 119.800 -0.403 0.000 2.234 232 Q HA -0.168 4.184 4.340 0.021 0.000 0.206 232 Q C 0.659 176.283 176.000 -0.626 0.000 0.980 232 Q CA 1.357 56.894 55.803 -0.444 0.000 0.869 232 Q CB 0.051 28.545 28.738 -0.406 0.000 0.912 232 Q HN 0.556 nan 8.270 nan 0.000 0.436 233 H N -1.762 117.011 119.070 -0.496 0.000 2.507 233 H HA 0.258 4.826 4.556 0.020 0.000 0.294 233 H C 0.560 175.691 175.328 -0.328 0.000 1.064 233 H CA 0.418 56.209 56.048 -0.428 0.000 1.138 233 H CB 0.742 30.174 29.762 -0.549 0.000 1.515 233 H HN 0.351 nan 8.280 nan 0.000 0.547 234 G N 0.796 109.435 108.800 -0.268 0.000 2.132 234 G HA2 -0.306 3.666 3.960 0.021 0.000 0.228 234 G HA3 -0.306 3.666 3.960 0.021 0.000 0.228 234 G C 0.537 175.349 174.900 -0.146 0.000 1.000 234 G CA -0.075 44.923 45.100 -0.169 0.000 0.693 234 G HN 0.623 nan 8.290 nan 0.000 0.515 235 C N -0.518 118.622 119.300 -0.267 0.000 2.637 235 C HA 0.782 5.255 4.460 0.021 0.000 0.418 235 C C 2.099 177.039 174.990 -0.083 0.000 1.319 235 C CA 0.255 59.176 59.018 -0.161 0.000 1.949 235 C CB 0.753 28.319 27.740 -0.291 0.000 2.639 235 C HN 1.586 nan 8.230 nan 0.000 0.594 236 A N 2.242 125.058 122.820 -0.006 0.000 2.067 236 A HA 0.061 4.393 4.320 0.021 0.000 0.219 236 A C 0.993 178.584 177.584 0.012 0.000 1.158 236 A CA 1.611 53.651 52.037 0.005 0.000 0.661 236 A CB -0.286 18.734 19.000 0.032 0.000 0.801 236 A HN 1.041 nan 8.150 nan 0.000 0.452 237 Q N -2.110 117.706 119.800 0.026 0.000 2.518 237 Q HA 0.513 4.865 4.340 0.021 0.000 0.254 237 Q C -1.928 174.114 176.000 0.069 0.000 0.962 237 Q CA -0.188 55.644 55.803 0.048 0.000 0.982 237 Q CB 1.302 30.082 28.738 0.069 0.000 1.516 237 Q HN 0.428 nan 8.270 nan 0.000 0.426 238 A N 5.205 128.071 122.820 0.078 0.000 2.291 238 A HA 0.757 5.089 4.320 0.021 0.000 0.311 238 A C -0.986 176.662 177.584 0.106 0.000 1.224 238 A CA -0.510 51.591 52.037 0.107 0.000 0.821 238 A CB 0.520 19.576 19.000 0.094 0.000 1.172 238 A HN 0.655 nan 8.150 nan 0.000 0.494 239 I N 2.490 123.074 120.570 0.023 0.000 2.493 239 I HA 0.364 4.547 4.170 0.021 0.000 0.298 239 I C -0.349 175.562 176.117 -0.343 0.000 0.998 239 I CA -0.765 60.459 61.300 -0.128 0.000 1.137 239 I CB 2.122 40.057 38.000 -0.108 0.000 1.310 239 I HN 0.828 nan 8.210 nan 0.000 0.445 240 D N 3.581 123.803 120.400 -0.297 0.000 2.487 240 D HA 0.258 4.911 4.640 0.021 0.000 0.262 240 D C 0.927 177.008 176.300 -0.364 0.000 1.130 240 D CA -0.745 53.100 54.000 -0.258 0.000 1.038 240 D CB 1.197 41.966 40.800 -0.052 0.000 1.142 240 D HN 0.576 nan 8.370 nan 0.000 0.575 241 G N -0.821 107.930 108.800 -0.081 0.000 2.985 241 G HA2 -0.016 3.957 3.960 0.021 0.000 0.209 241 G HA3 -0.016 3.957 3.960 0.021 0.000 0.209 241 G C 1.144 176.116 174.900 0.120 0.000 1.165 241 G CA -0.049 45.119 45.100 0.113 0.000 0.776 241 G HN 0.337 nan 8.290 nan 0.000 0.541 242 L N 1.576 122.767 121.223 -0.052 0.000 2.042 242 L HA 0.077 4.429 4.340 0.021 0.000 0.210 242 L C 2.716 179.515 176.870 -0.119 0.000 1.076 242 L CA 2.198 56.863 54.840 -0.292 0.000 0.749 242 L CB -0.751 41.103 42.059 -0.341 0.000 0.893 242 L HN 0.165 nan 8.230 nan 0.000 0.432 243 G N -1.114 107.681 108.800 -0.007 0.000 2.432 243 G HA2 -0.331 3.641 3.960 0.021 0.000 0.219 243 G HA3 -0.331 3.641 3.960 0.021 0.000 0.219 243 G C 1.650 176.613 174.900 0.105 0.000 1.135 243 G CA 0.927 46.061 45.100 0.058 0.000 0.767 243 G HN 0.464 nan 8.290 nan 0.000 0.550 244 M N -0.229 119.481 119.600 0.184 0.000 2.132 244 M HA 0.040 4.533 4.480 0.021 0.000 0.263 244 M C 2.339 178.702 176.300 0.105 0.000 1.065 244 M CA 1.227 56.623 55.300 0.159 0.000 1.122 244 M CB -0.109 32.631 32.600 0.234 0.000 1.365 244 M HN 0.230 nan 8.290 nan 0.000 0.411 245 L N 0.284 121.556 121.223 0.082 0.000 2.012 245 L HA -0.139 4.213 4.340 0.021 0.000 0.210 245 L C 2.059 178.951 176.870 0.037 0.000 1.073 245 L CA 1.766 56.640 54.840 0.058 0.000 0.748 245 L CB -0.797 41.257 42.059 -0.008 0.000 0.891 245 L HN 0.200 nan 8.230 nan 0.000 0.431 246 V N 0.099 120.018 119.914 0.008 0.000 2.427 246 V HA -0.143 3.989 4.120 0.021 0.000 0.248 246 V C 2.625 178.782 176.094 0.106 0.000 1.051 246 V CA 1.603 63.922 62.300 0.031 0.000 1.048 246 V CB -1.671 30.159 31.823 0.012 0.000 0.666 246 V HN 0.630 nan 8.190 nan 0.000 0.456 247 G N 0.472 109.316 108.800 0.074 0.000 2.418 247 G HA2 -0.291 3.681 3.960 0.021 0.000 0.217 247 G HA3 -0.291 3.681 3.960 0.021 0.000 0.217 247 G C 1.508 176.441 174.900 0.056 0.000 1.158 247 G CA 0.971 46.104 45.100 0.056 0.000 0.771 247 G HN 0.662 nan 8.290 nan 0.000 0.545 248 Q N 0.254 120.095 119.800 0.070 0.000 2.124 248 Q HA 0.110 4.462 4.340 0.021 0.000 0.202 248 Q C 2.594 178.658 176.000 0.107 0.000 0.977 248 Q CA 1.589 57.436 55.803 0.073 0.000 0.850 248 Q CB -0.476 28.313 28.738 0.086 0.000 0.901 248 Q HN 0.341 nan 8.270 nan 0.000 0.429 249 A N 1.795 124.707 122.820 0.154 0.000 1.877 249 A HA -0.032 4.301 4.320 0.021 0.000 0.216 249 A C 2.477 180.232 177.584 0.285 0.000 1.186 249 A CA 1.845 54.026 52.037 0.240 0.000 0.620 249 A CB -1.024 17.993 19.000 0.028 0.000 0.822 249 A HN 0.584 nan 8.150 nan 0.000 0.443 250 A N -0.455 122.461 122.820 0.161 0.000 1.933 250 A HA -0.155 4.177 4.320 0.021 0.000 0.218 250 A C 1.924 179.452 177.584 -0.094 0.000 1.175 250 A CA 1.739 53.647 52.037 -0.215 0.000 0.628 250 A CB -0.403 18.438 19.000 -0.264 0.000 0.814 250 A HN 0.474 nan 8.150 nan 0.000 0.444 251 E N 0.287 120.466 120.200 -0.036 0.000 2.106 251 E HA -0.094 4.268 4.350 0.021 0.000 0.192 251 E C 2.351 178.878 176.600 -0.121 0.000 0.984 251 E CA 1.328 57.692 56.400 -0.061 0.000 0.806 251 E CB -0.527 29.147 29.700 -0.043 0.000 0.750 251 E HN 0.579 nan 8.360 nan 0.000 0.458 252 S N 0.839 116.455 115.700 -0.140 0.000 2.356 252 S HA -0.123 4.360 4.470 0.021 0.000 0.223 252 S C 1.727 175.959 174.600 -0.613 0.000 1.032 252 S CA 0.865 58.762 58.200 -0.506 0.000 1.005 252 S CB -0.421 62.463 63.200 -0.525 0.000 0.867 252 S HN 0.256 nan 8.310 nan 0.000 0.449 253 F N 1.872 121.705 119.950 -0.195 0.000 2.126 253 F HA -0.157 4.382 4.527 0.019 0.000 0.299 253 F C 2.288 178.062 175.800 -0.043 0.000 1.096 253 F CA 1.633 59.664 58.000 0.051 0.000 1.255 253 F CB -0.310 38.722 39.000 0.053 0.000 0.997 253 F HN 0.148 nan 8.300 nan 0.000 0.479 254 M N 0.044 119.663 119.600 0.032 0.000 2.117 254 M HA -0.141 4.352 4.480 0.021 0.000 0.262 254 M C 1.960 178.216 176.300 -0.074 0.000 1.065 254 M CA 1.651 56.937 55.300 -0.024 0.000 1.114 254 M CB -0.866 31.716 32.600 -0.030 0.000 1.361 254 M HN 0.286 nan 8.290 nan 0.000 0.408 255 L N -0.581 120.558 121.223 -0.140 0.000 2.012 255 L HA -0.176 4.176 4.340 0.021 0.000 0.210 255 L C 1.901 178.778 176.870 0.012 0.000 1.073 255 L CA 1.984 56.755 54.840 -0.115 0.000 0.748 255 L CB -0.993 40.933 42.059 -0.222 0.000 0.891 255 L HN 0.496 nan 8.230 nan 0.000 0.431 256 W N -0.209 121.074 121.300 -0.028 0.000 2.409 256 W HA -0.019 4.653 4.660 0.020 0.000 0.299 256 W C 2.402 178.845 176.519 -0.126 0.000 1.203 256 W CA 0.540 57.866 57.345 -0.033 0.000 1.298 256 W CB -0.626 28.766 29.460 -0.113 0.000 1.127 256 W HN 0.175 nan 8.180 nan 0.000 0.528 257 R N -1.069 119.388 120.500 -0.073 0.000 2.344 257 R HA 0.206 4.559 4.340 0.021 0.000 0.209 257 R C 1.584 177.838 176.300 -0.077 0.000 0.886 257 R CA 0.784 56.777 56.100 -0.178 0.000 1.040 257 R CB -0.519 29.440 30.300 -0.569 0.000 1.114 257 R HN 0.162 nan 8.270 nan 0.000 0.547 258 G N 1.746 110.517 108.800 -0.048 0.000 2.153 258 G HA2 -0.264 3.709 3.960 0.021 0.000 0.252 258 G HA3 -0.264 3.709 3.960 0.021 0.000 0.252 258 G C -0.095 174.809 174.900 0.008 0.000 0.994 258 G CA 0.411 45.506 45.100 -0.009 0.000 0.698 258 G HN 0.195 nan 8.290 nan 0.000 0.521 259 L N -0.840 120.399 121.223 0.026 0.000 2.365 259 L HA 0.631 4.983 4.340 0.021 0.000 0.273 259 L C 0.520 177.457 176.870 0.111 0.000 1.000 259 L CA -1.164 53.725 54.840 0.082 0.000 0.819 259 L CB 2.063 44.209 42.059 0.144 0.000 1.284 259 L HN 0.139 nan 8.230 nan 0.000 0.418 260 R N 3.942 124.462 120.500 0.034 0.000 2.221 260 R HA 0.433 4.786 4.340 0.021 0.000 0.327 260 R C -2.270 173.967 176.300 -0.104 0.000 1.033 260 R CA -1.123 54.953 56.100 -0.040 0.000 0.887 260 R CB 0.935 31.205 30.300 -0.050 0.000 1.057 260 R HN 0.348 nan 8.270 nan 0.000 0.455 261 P HA 0.254 nan 4.420 nan 0.000 0.284 261 P C -0.665 176.494 177.300 -0.236 0.000 1.292 261 P CA -0.602 62.275 63.100 -0.372 0.000 0.800 261 P CB 0.817 31.935 31.700 -0.971 0.000 1.188 262 G N -0.531 108.198 108.800 -0.119 0.000 2.475 262 G HA2 0.339 4.311 3.960 0.021 0.000 0.322 262 G HA3 0.339 4.311 3.960 0.021 0.000 0.322 262 G C 1.026 175.943 174.900 0.028 0.000 1.044 262 G CA -0.082 44.995 45.100 -0.038 0.000 1.047 262 G HN 0.567 nan 8.290 nan 0.000 0.436 263 T N 0.521 115.085 114.554 0.016 0.000 2.812 263 T HA -0.103 4.259 4.350 0.021 0.000 0.264 263 T C 2.047 176.778 174.700 0.051 0.000 1.042 263 T CA 1.143 63.292 62.100 0.081 0.000 1.140 263 T CB -0.120 68.773 68.868 0.042 0.000 0.870 263 T HN 0.438 nan 8.240 nan 0.000 0.445 264 K N 1.573 121.987 120.400 0.023 0.000 2.063 264 K HA -0.200 4.132 4.320 0.021 0.000 0.208 264 K C 2.673 179.279 176.600 0.009 0.000 1.048 264 K CA 1.675 57.971 56.287 0.013 0.000 0.928 264 K CB -0.227 32.278 32.500 0.008 0.000 0.713 264 K HN 0.731 nan 8.250 nan 0.000 0.442 265 Q N -0.101 119.704 119.800 0.010 0.000 2.369 265 Q HA -0.094 4.258 4.340 0.021 0.000 0.206 265 Q C 1.797 177.799 176.000 0.005 0.000 0.963 265 Q CA 1.024 56.830 55.803 0.004 0.000 0.894 265 Q CB -0.024 28.713 28.738 -0.001 0.000 0.965 265 Q HN 0.393 nan 8.270 nan 0.000 0.475 266 I N 0.282 120.858 120.570 0.010 0.000 2.494 266 I HA -0.151 4.031 4.170 0.021 0.000 0.250 266 I C 2.090 178.212 176.117 0.008 0.000 1.112 266 I CA 0.162 61.462 61.300 -0.000 0.000 1.438 266 I CB -0.038 37.925 38.000 -0.063 0.000 1.111 266 I HN 0.181 nan 8.210 nan 0.000 0.431 267 L N 1.340 122.559 121.223 -0.006 0.000 2.042 267 L HA -0.222 4.131 4.340 0.021 0.000 0.210 267 L C 2.562 179.411 176.870 -0.035 0.000 1.076 267 L CA 1.876 56.697 54.840 -0.031 0.000 0.749 267 L CB -0.716 41.331 42.059 -0.021 0.000 0.893 267 L HN 0.104 nan 8.230 nan 0.000 0.432 268 R N -0.649 119.842 120.500 -0.016 0.000 2.081 268 R HA -0.234 4.119 4.340 0.021 0.000 0.235 268 R C 2.277 178.569 176.300 -0.013 0.000 1.131 268 R CA 1.637 57.727 56.100 -0.017 0.000 0.960 268 R CB -0.236 30.059 30.300 -0.008 0.000 0.856 268 R HN 0.498 nan 8.270 nan 0.000 0.436 269 E N 0.358 120.567 120.200 0.016 0.000 2.150 269 E HA -0.118 4.245 4.350 0.021 0.000 0.193 269 E C 1.801 178.406 176.600 0.009 0.000 0.985 269 E CA 1.189 57.623 56.400 0.055 0.000 0.814 269 E CB -0.151 29.633 29.700 0.141 0.000 0.752 269 E HN 0.439 nan 8.360 nan 0.000 0.466 270 L N -0.246 120.953 121.223 -0.041 0.000 2.109 270 L HA -0.040 4.313 4.340 0.021 0.000 0.207 270 L C 2.646 179.423 176.870 -0.154 0.000 1.086 270 L CA 1.080 55.820 54.840 -0.166 0.000 0.760 270 L CB -0.327 41.618 42.059 -0.189 0.000 0.910 270 L HN 0.095 nan 8.230 nan 0.000 0.437 271 R N 0.964 121.396 120.500 -0.113 0.000 2.081 271 R HA -0.150 4.203 4.340 0.021 0.000 0.235 271 R C 2.152 178.401 176.300 -0.086 0.000 1.131 271 R CA 1.562 57.600 56.100 -0.103 0.000 0.960 271 R CB -0.172 30.077 30.300 -0.085 0.000 0.856 271 R HN 0.184 nan 8.270 nan 0.000 0.436 272 K N -0.174 120.187 120.400 -0.065 0.000 2.097 272 K HA -0.079 4.253 4.320 0.021 0.000 0.206 272 K C 1.707 178.267 176.600 -0.065 0.000 1.049 272 K CA 1.521 57.777 56.287 -0.051 0.000 0.933 272 K CB -0.126 32.358 32.500 -0.026 0.000 0.717 272 K HN 0.197 nan 8.250 nan 0.000 0.442 273 N N 0.921 119.564 118.700 -0.095 0.000 2.216 273 N HA -0.081 4.672 4.740 0.021 0.000 0.183 273 N C 1.750 177.186 175.510 -0.125 0.000 1.017 273 N CA 0.887 53.864 53.050 -0.122 0.000 0.861 273 N CB -0.146 38.217 38.487 -0.206 0.000 0.986 273 N HN 0.119 nan 8.380 nan 0.000 0.428 274 L N 1.116 122.265 121.223 -0.124 0.000 2.083 274 L HA -0.080 4.272 4.340 0.021 0.000 0.209 274 L C 1.356 178.179 176.870 -0.079 0.000 1.083 274 L CA 1.035 55.815 54.840 -0.101 0.000 0.752 274 L CB -0.148 41.862 42.059 -0.082 0.000 0.899 274 L HN 0.119 nan 8.230 nan 0.000 0.433 275 E N -0.359 119.797 120.200 -0.074 0.000 2.476 275 E HA 0.075 4.437 4.350 0.021 0.000 0.191 275 E C 1.279 177.849 176.600 -0.050 0.000 1.064 275 E CA 0.757 57.121 56.400 -0.060 0.000 0.866 275 E CB 0.674 30.339 29.700 -0.059 0.000 0.952 275 E HN 0.540 nan 8.360 nan 0.000 0.492 276 G N 0.530 109.297 108.800 -0.056 0.000 2.227 276 G HA2 -0.161 3.812 3.960 0.021 0.000 0.168 276 G HA3 -0.161 3.812 3.960 0.021 0.000 0.168 276 G C 0.654 175.531 174.900 -0.039 0.000 1.006 276 G CA -0.108 44.964 45.100 -0.046 0.000 0.684 276 G HN 0.563 nan 8.290 nan 0.000 0.489 277 A N -0.793 122.003 122.820 -0.041 0.000 2.745 277 A HA -0.142 4.190 4.320 0.021 0.000 0.296 277 A C 0.912 178.488 177.584 -0.013 0.000 1.500 277 A CA 1.677 53.699 52.037 -0.026 0.000 0.766 277 A CB -1.948 17.037 19.000 -0.025 0.000 1.030 277 A HN 1.440 nan 8.150 nan 0.000 0.489 278 L N 0.000 121.214 121.223 -0.015 0.000 2.949 278 L HA 0.000 4.352 4.340 0.021 0.000 0.249 278 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 278 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502