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 1r3q_1_A DATA FIRST_RESID 10 DATA SEQUENCE GFPELKNDTF LRAAWGEETD YTPVWCMRQA GRYLPEFRET RAAQDFFSTC DATA SEQUENCE RSPEACCELT LQPLRRFPLD AAIIFSDILV VPQALGMEVT MVPGKGPSFP DATA SEQUENCE EPLREEQDLE RLRDPEVVAS ELGYVFQAIT LTRQRLAGRV PLIGFAGAPW DATA SEQUENCE TLMTYMVEGG GSSTMAQAKR WLYQRPQASH QLLRILTDAL VPYLVGQVVA DATA SEQUENCE GAQALQLFES HAGHLGPQLF NKFALPYIRD VAKQVKARLR EAGLAPVPMI DATA SEQUENCE IFAKDGHFAL EELAQAGYEV VGLDWTVAPK KARECVGKTV TLQGNLDPCA DATA SEQUENCE LYASEEEIGQ LVKQMLDDFG PHRYIANLGH GLYPDMDPEH VGAFVDAVHK DATA SEQUENCE HSRLLRQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.493 174.900 -0.679 0.000 0.946 10 G CA 0.000 44.754 45.100 -0.577 0.000 0.502 11 F N 1.144 121.099 119.950 0.007 0.000 2.629 11 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 11 F C -2.061 173.746 175.800 0.012 0.000 1.081 11 F CA -1.684 56.322 58.000 0.010 0.000 0.954 11 F CB 1.819 40.826 39.000 0.012 0.000 1.337 11 F HN 0.199 nan 8.300 nan 0.000 0.474 12 P HA 0.065 nan 4.420 nan 0.000 0.269 12 P C -0.890 176.476 177.300 0.110 0.000 1.209 12 P CA -0.364 62.815 63.100 0.131 0.000 0.776 12 P CB 0.554 32.316 31.700 0.104 0.000 0.876 13 E N 1.207 121.453 120.200 0.076 0.000 2.384 13 E HA 0.076 4.426 4.350 -0.000 0.000 0.266 13 E C -0.500 176.132 176.600 0.053 0.000 1.012 13 E CA -0.640 55.797 56.400 0.062 0.000 0.901 13 E CB 0.321 30.049 29.700 0.047 0.000 0.967 13 E HN 0.271 nan 8.360 nan 0.000 0.435 14 L N 5.230 126.484 121.223 0.050 0.000 2.462 14 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 14 L C 0.566 177.463 176.870 0.044 0.000 1.166 14 L CA 0.782 55.648 54.840 0.044 0.000 0.880 14 L CB 0.599 42.685 42.059 0.046 0.000 1.142 14 L HN 0.610 nan 8.230 nan 0.000 0.473 15 K N 2.609 123.035 120.400 0.043 0.000 2.168 15 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 15 K C 0.170 176.802 176.600 0.053 0.000 1.049 15 K CA 0.466 56.779 56.287 0.043 0.000 0.974 15 K CB 0.139 32.662 32.500 0.038 0.000 0.792 15 K HN 0.574 nan 8.250 nan 0.000 0.463 16 N N 1.795 120.532 118.700 0.062 0.000 2.518 16 N HA -0.004 4.736 4.740 -0.000 0.000 0.254 16 N C -1.156 174.407 175.510 0.087 0.000 0.979 16 N CA -0.427 52.674 53.050 0.084 0.000 0.930 16 N CB 1.094 39.642 38.487 0.102 0.000 1.152 16 N HN 0.047 nan 8.380 nan 0.000 0.505 17 D N 1.638 122.086 120.400 0.080 0.000 2.462 17 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 17 D C 0.412 176.756 176.300 0.074 0.000 1.173 17 D CA -0.102 53.950 54.000 0.087 0.000 0.831 17 D CB -0.106 40.739 40.800 0.075 0.000 1.001 17 D HN 0.354 nan 8.370 nan 0.000 0.499 18 T N 0.313 114.894 114.554 0.046 0.000 2.665 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 18 T C 1.320 176.010 174.700 -0.018 0.000 1.035 18 T CA 1.268 63.333 62.100 -0.059 0.000 1.151 18 T CB -0.576 68.150 68.868 -0.237 0.000 0.862 18 T HN 0.286 nan 8.240 nan 0.000 0.438 19 F N 1.706 121.616 119.950 -0.066 0.000 2.095 19 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 19 F C 1.932 177.695 175.800 -0.063 0.000 1.104 19 F CA 1.239 59.201 58.000 -0.063 0.000 1.232 19 F CB -0.465 38.496 39.000 -0.064 0.000 0.987 19 F HN 0.067 nan 8.300 nan 0.000 0.475 20 L N -0.216 120.965 121.223 -0.070 0.000 2.027 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 20 L C 2.656 179.519 176.870 -0.011 0.000 1.074 20 L CA 1.483 56.258 54.840 -0.107 0.000 0.745 20 L CB -0.702 41.436 42.059 0.131 0.000 0.898 20 L HN 0.050 nan 8.230 nan 0.000 0.433 21 R N 0.098 120.622 120.500 0.040 0.000 2.083 21 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 21 R C 2.458 178.760 176.300 0.003 0.000 1.137 21 R CA 1.532 57.672 56.100 0.067 0.000 0.951 21 R CB -0.608 29.706 30.300 0.023 0.000 0.851 21 R HN 0.365 nan 8.270 nan 0.000 0.434 22 A N 1.094 123.852 122.820 -0.105 0.000 1.902 22 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 22 A C 2.373 179.846 177.584 -0.184 0.000 1.181 22 A CA 1.726 53.684 52.037 -0.131 0.000 0.623 22 A CB -0.773 18.122 19.000 -0.175 0.000 0.818 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 A N -1.559 121.036 122.820 -0.375 0.000 1.933 23 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 23 A C 1.905 179.290 177.584 -0.332 0.000 1.175 23 A CA 1.256 53.005 52.037 -0.480 0.000 0.628 23 A CB -0.858 17.649 19.000 -0.822 0.000 0.814 23 A HN 0.775 nan 8.150 nan 0.000 0.444 24 W N -1.330 119.891 121.300 -0.133 0.000 3.047 24 W HA 0.350 5.010 4.660 -0.000 0.000 0.250 24 W C 1.526 178.015 176.519 -0.049 0.000 1.314 24 W CA 0.560 57.860 57.345 -0.076 0.000 1.540 24 W CB 0.255 29.674 29.460 -0.068 0.000 1.127 24 W HN 0.578 nan 8.180 nan 0.000 0.679 25 G N 0.837 109.713 108.800 0.127 0.000 2.130 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 25 G C -0.180 174.770 174.900 0.084 0.000 0.999 25 G CA -0.519 44.636 45.100 0.093 0.000 0.686 25 G HN 0.318 nan 8.290 nan 0.000 0.515 26 E N 0.222 120.470 120.200 0.081 0.000 2.250 26 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 26 E C 0.187 176.822 176.600 0.058 0.000 1.018 26 E CA -0.742 55.694 56.400 0.060 0.000 0.873 26 E CB 1.244 30.976 29.700 0.053 0.000 1.134 26 E HN 0.451 nan 8.360 nan 0.000 0.403 27 E N 1.157 121.394 120.200 0.062 0.000 2.392 27 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 27 E C -0.351 176.266 176.600 0.029 0.000 1.024 27 E CA 0.199 56.648 56.400 0.082 0.000 0.903 27 E CB 0.835 30.592 29.700 0.094 0.000 0.963 27 E HN 0.469 nan 8.360 nan 0.000 0.432 28 T N -1.202 113.353 114.554 0.002 0.000 2.901 28 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 28 T C 0.258 174.934 174.700 -0.040 0.000 1.084 28 T CA -0.934 61.129 62.100 -0.062 0.000 1.008 28 T CB 1.385 70.148 68.868 -0.175 0.000 1.170 28 T HN 0.158 nan 8.240 nan 0.000 0.509 29 D N -0.205 120.180 120.400 -0.026 0.000 2.312 29 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 29 D C 0.324 176.727 176.300 0.173 0.000 0.964 29 D CA 1.427 55.478 54.000 0.086 0.000 0.877 29 D CB -0.076 40.824 40.800 0.168 0.000 0.924 29 D HN 0.735 nan 8.370 nan 0.000 0.515 30 Y N -3.348 116.955 120.300 0.006 0.000 2.689 30 Y HA 0.440 4.990 4.550 0.000 0.000 0.333 30 Y C -0.749 175.174 175.900 0.037 0.000 1.208 30 Y CA -1.324 56.785 58.100 0.015 0.000 1.055 30 Y CB 0.642 39.102 38.460 0.001 0.000 1.304 30 Y HN -0.454 nan 8.280 nan 0.000 0.455 31 T N 4.936 119.580 114.554 0.151 0.000 2.749 31 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 31 T C -2.616 172.138 174.700 0.090 0.000 0.936 31 T CA -1.154 60.962 62.100 0.026 0.000 1.060 31 T CB 0.719 69.632 68.868 0.076 0.000 0.904 31 T HN 0.395 nan 8.240 nan 0.000 0.500 32 P HA 0.414 nan 4.420 nan 0.000 0.277 32 P C -0.952 176.411 177.300 0.105 0.000 1.240 32 P CA -0.495 62.684 63.100 0.133 0.000 0.798 32 P CB 1.102 32.868 31.700 0.111 0.000 0.979 33 V N 4.044 124.064 119.914 0.178 0.000 2.808 33 V HA 0.763 4.883 4.120 -0.000 0.000 0.308 33 V C -1.527 174.695 176.094 0.213 0.000 1.099 33 V CA -0.522 61.803 62.300 0.042 0.000 0.920 33 V CB 1.574 33.250 31.823 -0.245 0.000 1.014 33 V HN 0.780 nan 8.190 nan 0.000 0.425 34 W N 4.545 125.824 121.300 -0.034 0.000 3.047 34 W HA 0.782 5.442 4.660 -0.000 0.000 0.341 34 W C -1.966 174.553 176.519 0.000 0.000 1.225 34 W CA -1.339 55.986 57.345 -0.035 0.000 1.150 34 W CB 1.168 30.556 29.460 -0.120 0.000 1.470 34 W HN 0.622 nan 8.180 nan 0.000 0.578 35 C N 2.536 121.802 119.300 -0.057 0.000 2.369 35 C HA 0.473 4.933 4.460 -0.000 0.000 0.322 35 C C 0.706 175.492 174.990 -0.340 0.000 1.258 35 C CA -0.549 58.284 59.018 -0.308 0.000 1.487 35 C CB 0.609 28.230 27.740 -0.199 0.000 2.165 35 C HN 0.609 nan 8.230 nan 0.000 0.483 36 M N 2.480 121.723 119.600 -0.595 0.000 2.251 36 M HA 0.085 4.565 4.480 -0.000 0.000 0.343 36 M C 0.982 177.193 176.300 -0.148 0.000 1.245 36 M CA 0.786 55.897 55.300 -0.316 0.000 1.061 36 M CB 0.088 32.506 32.600 -0.303 0.000 1.723 36 M HN 0.710 nan 8.290 nan 0.000 0.449 37 R N 0.932 121.423 120.500 -0.015 0.000 3.641 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.286 37 R C 1.217 177.568 176.300 0.086 0.000 1.153 37 R CA 1.239 57.341 56.100 0.003 0.000 0.775 37 R CB -1.788 28.465 30.300 -0.079 0.000 1.215 37 R HN 0.831 nan 8.270 nan 0.000 0.474 38 Q N -1.571 118.327 119.800 0.163 0.000 2.226 38 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 38 Q C 0.532 176.766 176.000 0.390 0.000 0.975 38 Q CA 1.458 57.432 55.803 0.285 0.000 0.866 38 Q CB 0.196 29.112 28.738 0.297 0.000 0.915 38 Q HN 0.438 nan 8.270 nan 0.000 0.440 39 A N 0.988 123.990 122.820 0.303 0.000 2.316 39 A HA 0.640 4.960 4.320 -0.000 0.000 0.311 39 A C 0.055 177.653 177.584 0.024 0.000 1.339 39 A CA 0.218 52.425 52.037 0.284 0.000 0.960 39 A CB 0.401 19.665 19.000 0.440 0.000 1.152 39 A HN 0.436 nan 8.150 nan 0.000 0.547 40 G N 0.874 109.412 108.800 -0.436 0.000 2.550 40 G HA2 0.405 4.365 3.960 -0.000 0.000 0.293 40 G HA3 0.405 4.365 3.960 -0.000 0.000 0.293 40 G C 0.169 174.423 174.900 -1.078 0.000 1.402 40 G CA -0.811 43.727 45.100 -0.936 0.000 0.784 40 G HN 0.483 nan 8.290 nan 0.000 0.482 41 R N -0.811 119.285 120.500 -0.674 0.000 2.285 41 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 41 R C 2.030 178.291 176.300 -0.064 0.000 1.068 41 R CA 1.418 57.381 56.100 -0.228 0.000 1.004 41 R CB -0.328 29.960 30.300 -0.019 0.000 0.873 41 R HN 0.690 nan 8.270 nan 0.000 0.467 42 Y N -0.496 119.741 120.300 -0.105 0.000 2.497 42 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 42 Y C 0.436 176.351 175.900 0.024 0.000 1.137 42 Y CA 0.136 58.223 58.100 -0.022 0.000 1.285 42 Y CB -0.161 38.282 38.460 -0.028 0.000 0.991 42 Y HN -0.145 nan 8.280 nan 0.000 0.556 43 L N 3.002 123.799 121.223 -0.710 0.000 2.265 43 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 43 L C -1.503 175.291 176.870 -0.127 0.000 1.058 43 L CA -2.169 52.398 54.840 -0.456 0.000 0.809 43 L CB 1.259 43.031 42.059 -0.478 0.000 1.179 43 L HN -0.082 nan 8.230 nan 0.000 0.429 44 P HA -0.212 nan 4.420 nan 0.000 0.216 44 P C 1.186 178.484 177.300 -0.003 0.000 1.150 44 P CA 1.094 64.186 63.100 -0.014 0.000 0.837 44 P CB 0.111 31.802 31.700 -0.015 0.000 0.786 45 E N -0.684 119.501 120.200 -0.024 0.000 2.268 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 45 E C 1.963 178.553 176.600 -0.018 0.000 0.995 45 E CA 0.837 57.218 56.400 -0.032 0.000 0.836 45 E CB -1.332 28.337 29.700 -0.051 0.000 0.763 45 E HN 0.285 nan 8.360 nan 0.000 0.491 46 F N 2.307 122.175 119.950 -0.137 0.000 2.113 46 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 46 F C 2.547 178.283 175.800 -0.107 0.000 1.103 46 F CA 1.351 59.269 58.000 -0.137 0.000 1.248 46 F CB 0.014 38.932 39.000 -0.136 0.000 0.999 46 F HN -0.182 nan 8.300 nan 0.000 0.475 47 R N 0.109 120.735 120.500 0.210 0.000 2.091 47 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 47 R C 2.187 178.462 176.300 -0.042 0.000 1.136 47 R CA 1.924 58.090 56.100 0.110 0.000 0.959 47 R CB -0.571 29.794 30.300 0.110 0.000 0.856 47 R HN 0.403 nan 8.270 nan 0.000 0.437 48 E N -0.012 120.154 120.200 -0.055 0.000 2.051 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 48 E C 1.670 178.188 176.600 -0.137 0.000 0.991 48 E CA 1.961 58.314 56.400 -0.079 0.000 0.799 48 E CB -0.026 29.637 29.700 -0.061 0.000 0.748 48 E HN 0.129 nan 8.360 nan 0.000 0.449 49 T N 0.662 115.095 114.554 -0.203 0.000 2.788 49 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 49 T C 1.758 176.269 174.700 -0.315 0.000 1.044 49 T CA 1.023 62.967 62.100 -0.260 0.000 1.139 49 T CB -0.128 68.550 68.868 -0.318 0.000 0.867 49 T HN 0.093 nan 8.240 nan 0.000 0.454 50 R N 0.948 121.201 120.500 -0.412 0.000 2.189 50 R HA 0.196 4.536 4.340 -0.000 0.000 0.218 50 R C 2.606 178.802 176.300 -0.174 0.000 1.074 50 R CA 0.852 56.734 56.100 -0.363 0.000 0.991 50 R CB -0.639 29.393 30.300 -0.447 0.000 0.883 50 R HN 0.405 nan 8.270 nan 0.000 0.457 51 A N 0.975 123.717 122.820 -0.130 0.000 2.019 51 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 51 A C 2.254 179.798 177.584 -0.067 0.000 1.164 51 A CA 1.593 53.587 52.037 -0.071 0.000 0.644 51 A CB -0.275 18.692 19.000 -0.054 0.000 0.805 51 A HN 0.316 nan 8.150 nan 0.000 0.449 52 A N -1.380 121.386 122.820 -0.089 0.000 2.014 52 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 52 A C 0.986 178.529 177.584 -0.068 0.000 1.163 52 A CA 1.154 53.145 52.037 -0.075 0.000 0.652 52 A CB -0.049 18.899 19.000 -0.087 0.000 0.808 52 A HN 0.647 nan 8.150 nan 0.000 0.449 53 Q N -0.201 119.552 119.800 -0.079 0.000 2.495 53 Q HA 0.395 4.734 4.340 -0.000 0.000 0.287 53 Q C -1.221 174.756 176.000 -0.039 0.000 1.078 53 Q CA -0.780 54.986 55.803 -0.063 0.000 0.793 53 Q CB 1.198 29.885 28.738 -0.085 0.000 1.459 53 Q HN 0.454 nan 8.270 nan 0.000 0.422 54 D N 0.094 120.488 120.400 -0.010 0.000 2.361 54 D HA -0.036 4.604 4.640 -0.000 0.000 0.239 54 D C 0.122 176.443 176.300 0.034 0.000 1.200 54 D CA -0.329 53.695 54.000 0.041 0.000 0.915 54 D CB 0.790 41.631 40.800 0.069 0.000 1.170 54 D HN 0.538 nan 8.370 nan 0.000 0.444 55 F N 0.532 120.433 119.950 -0.081 0.000 2.069 55 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 55 F C 1.850 177.510 175.800 -0.233 0.000 1.113 55 F CA 1.292 59.183 58.000 -0.181 0.000 1.214 55 F CB -0.332 38.474 39.000 -0.323 0.000 0.978 55 F HN 0.302 nan 8.300 nan 0.000 0.474 56 F N -0.585 119.393 119.950 0.045 0.000 2.293 56 F HA -0.115 4.412 4.527 0.000 0.000 0.300 56 F C 2.854 178.535 175.800 -0.198 0.000 1.086 56 F CA 1.229 59.172 58.000 -0.096 0.000 1.375 56 F CB -0.935 38.070 39.000 0.010 0.000 1.045 56 F HN 0.020 nan 8.300 nan 0.000 0.516 57 S N -0.472 115.214 115.700 -0.024 0.000 2.368 57 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 57 S C 2.171 176.683 174.600 -0.146 0.000 1.030 57 S CA 1.990 60.135 58.200 -0.092 0.000 0.999 57 S CB -0.453 62.712 63.200 -0.058 0.000 0.844 57 S HN 0.345 nan 8.310 nan 0.000 0.459 58 T N 1.046 115.488 114.554 -0.187 0.000 2.708 58 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 58 T C 1.956 176.575 174.700 -0.135 0.000 1.037 58 T CA 1.576 63.555 62.100 -0.202 0.000 1.146 58 T CB -0.762 67.933 68.868 -0.288 0.000 0.865 58 T HN 0.525 nan 8.240 nan 0.000 0.435 59 C N 1.184 120.370 119.300 -0.190 0.000 2.410 59 C HA 0.006 4.466 4.460 -0.000 0.000 0.281 59 C C 2.435 177.419 174.990 -0.010 0.000 1.318 59 C CA 0.490 59.480 59.018 -0.046 0.000 1.776 59 C CB -1.101 26.588 27.740 -0.085 0.000 1.942 59 C HN 0.485 nan 8.230 nan 0.000 0.508 60 R N 0.222 120.579 120.500 -0.239 0.000 2.356 60 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 60 R C 0.555 176.779 176.300 -0.126 0.000 0.929 60 R CA 0.034 55.893 56.100 -0.402 0.000 1.084 60 R CB 0.110 30.028 30.300 -0.638 0.000 1.105 60 R HN 0.302 nan 8.270 nan 0.000 0.515 61 S N 0.950 116.617 115.700 -0.055 0.000 2.520 61 S HA 0.282 4.752 4.470 -0.000 0.000 0.324 61 S C -1.993 172.621 174.600 0.023 0.000 1.069 61 S CA -2.085 56.099 58.200 -0.026 0.000 1.121 61 S CB 1.199 64.364 63.200 -0.059 0.000 0.971 61 S HN -0.113 nan 8.310 nan 0.000 0.463 62 P HA -0.125 nan 4.420 nan 0.000 0.216 62 P C 1.331 178.658 177.300 0.044 0.000 1.153 62 P CA 1.053 64.196 63.100 0.072 0.000 0.858 62 P CB 0.204 31.951 31.700 0.078 0.000 0.789 63 E N -0.605 119.605 120.200 0.017 0.000 2.077 63 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 63 E C 2.072 178.654 176.600 -0.030 0.000 0.989 63 E CA 1.441 57.839 56.400 -0.003 0.000 0.800 63 E CB -0.798 28.894 29.700 -0.013 0.000 0.746 63 E HN 0.164 nan 8.360 nan 0.000 0.452 64 A N 0.804 123.592 122.820 -0.054 0.000 1.898 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 64 A C 2.612 180.122 177.584 -0.123 0.000 1.181 64 A CA 1.306 53.272 52.037 -0.118 0.000 0.620 64 A CB -0.828 18.079 19.000 -0.154 0.000 0.819 64 A HN 0.325 nan 8.150 nan 0.000 0.442 65 C N -1.729 117.563 119.300 -0.013 0.000 2.446 65 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 65 C C 2.967 178.011 174.990 0.089 0.000 1.275 65 C CA 0.673 59.755 59.018 0.106 0.000 1.727 65 C CB -1.660 26.210 27.740 0.216 0.000 2.010 65 C HN 0.787 nan 8.230 nan 0.000 0.486 66 C N 1.188 120.521 119.300 0.055 0.000 2.432 66 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 66 C C 2.786 177.788 174.990 0.019 0.000 1.249 66 C CA 2.067 61.114 59.018 0.048 0.000 1.725 66 C CB -1.337 26.427 27.740 0.039 0.000 2.028 66 C HN 0.673 nan 8.230 nan 0.000 0.477 67 E N 0.684 120.869 120.200 -0.023 0.000 2.051 67 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 67 E C 2.005 178.571 176.600 -0.055 0.000 0.991 67 E CA 1.774 58.145 56.400 -0.049 0.000 0.799 67 E CB -0.620 29.029 29.700 -0.085 0.000 0.748 67 E HN 0.723 nan 8.360 nan 0.000 0.449 68 L N -0.047 121.110 121.223 -0.110 0.000 2.083 68 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 68 L C 2.485 179.408 176.870 0.087 0.000 1.083 68 L CA 1.625 56.407 54.840 -0.096 0.000 0.752 68 L CB -0.723 41.079 42.059 -0.429 0.000 0.899 68 L HN 0.191 nan 8.230 nan 0.000 0.433 69 T N 0.302 114.931 114.554 0.126 0.000 2.746 69 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 69 T C 1.947 176.711 174.700 0.107 0.000 1.039 69 T CA 1.215 63.411 62.100 0.159 0.000 1.142 69 T CB -0.164 68.790 68.868 0.144 0.000 0.866 69 T HN 0.213 nan 8.240 nan 0.000 0.444 70 L N 0.529 121.791 121.223 0.065 0.000 2.240 70 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 70 L C 2.821 179.712 176.870 0.035 0.000 1.106 70 L CA 0.924 55.790 54.840 0.042 0.000 0.793 70 L CB -0.580 41.491 42.059 0.020 0.000 0.927 70 L HN 0.311 nan 8.230 nan 0.000 0.446 71 Q N 0.315 120.134 119.800 0.031 0.000 2.062 71 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 71 Q C -0.493 175.506 176.000 -0.002 0.000 0.996 71 Q CA 2.126 57.931 55.803 0.004 0.000 0.859 71 Q CB -1.072 27.670 28.738 0.007 0.000 0.920 71 Q HN 0.435 nan 8.270 nan 0.000 0.415 72 P HA -0.144 nan 4.420 nan 0.000 0.218 72 P C 0.972 178.333 177.300 0.102 0.000 1.149 72 P CA 1.094 64.284 63.100 0.151 0.000 0.817 72 P CB 0.026 31.935 31.700 0.348 0.000 0.785 73 L N -0.481 120.798 121.223 0.094 0.000 2.275 73 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 73 L C 2.671 179.547 176.870 0.010 0.000 1.119 73 L CA 1.460 56.348 54.840 0.080 0.000 0.790 73 L CB -0.956 41.145 42.059 0.069 0.000 0.919 73 L HN -0.125 nan 8.230 nan 0.000 0.443 74 R N -1.149 119.324 120.500 -0.043 0.000 2.193 74 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 74 R C 2.088 178.294 176.300 -0.156 0.000 1.055 74 R CA 0.535 56.589 56.100 -0.076 0.000 0.995 74 R CB -0.084 30.172 30.300 -0.075 0.000 0.893 74 R HN 0.331 nan 8.270 nan 0.000 0.459 75 R N -0.465 119.843 120.500 -0.320 0.000 2.128 75 R HA 0.153 4.493 4.340 -0.000 0.000 0.211 75 R C 0.017 175.996 176.300 -0.535 0.000 1.067 75 R CA 0.716 56.440 56.100 -0.626 0.000 1.010 75 R CB 0.461 29.956 30.300 -1.341 0.000 0.922 75 R HN 0.033 nan 8.270 nan 0.000 0.457 76 F N 0.624 120.619 119.950 0.075 0.000 2.578 76 F HA 0.344 4.871 4.527 0.000 0.000 0.311 76 F C -2.034 173.819 175.800 0.087 0.000 1.094 76 F CA -2.678 55.371 58.000 0.081 0.000 0.923 76 F CB 2.013 41.072 39.000 0.098 0.000 1.230 76 F HN -0.210 nan 8.300 nan 0.000 0.450 77 P HA 0.169 nan 4.420 nan 0.000 0.218 77 P C -0.527 176.946 177.300 0.288 0.000 1.793 77 P CA 0.207 63.446 63.100 0.230 0.000 0.941 77 P CB -0.151 31.667 31.700 0.196 0.000 1.919 78 L N 0.873 122.249 121.223 0.254 0.000 2.452 78 L HA 0.128 4.468 4.340 -0.000 0.000 0.267 78 L C 1.554 178.545 176.870 0.202 0.000 1.188 78 L CA 0.249 55.226 54.840 0.229 0.000 0.821 78 L CB 0.383 42.580 42.059 0.231 0.000 1.102 78 L HN 0.041 nan 8.230 nan 0.000 0.470 79 D N 1.538 122.067 120.400 0.215 0.000 2.339 79 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 79 D C 0.099 176.389 176.300 -0.017 0.000 1.050 79 D CA 0.365 54.474 54.000 0.182 0.000 0.856 79 D CB 0.758 41.737 40.800 0.297 0.000 0.922 79 D HN 0.538 nan 8.370 nan 0.000 0.518 80 A N 0.166 122.899 122.820 -0.146 0.000 2.604 80 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 80 A C -1.422 175.982 177.584 -0.301 0.000 1.067 80 A CA -0.582 51.176 52.037 -0.464 0.000 0.683 80 A CB 1.604 19.834 19.000 -1.284 0.000 1.281 80 A HN 0.024 nan 8.150 nan 0.000 0.407 81 A N 0.721 123.362 122.820 -0.300 0.000 2.325 81 A HA 0.802 5.122 4.320 -0.000 0.000 0.333 81 A C -0.602 176.827 177.584 -0.259 0.000 1.155 81 A CA -0.422 51.518 52.037 -0.161 0.000 0.814 81 A CB 0.721 19.680 19.000 -0.069 0.000 1.206 81 A HN 1.587 nan 8.150 nan 0.000 0.482 82 I N 2.122 122.619 120.570 -0.123 0.000 2.433 82 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 82 I C -0.658 175.533 176.117 0.124 0.000 1.001 82 I CA -1.152 60.107 61.300 -0.067 0.000 1.119 82 I CB 1.159 39.108 38.000 -0.085 0.000 1.289 82 I HN 0.683 nan 8.210 nan 0.000 0.438 83 I N 7.485 128.166 120.570 0.185 0.000 2.710 83 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 83 I C -0.638 175.695 176.117 0.359 0.000 1.181 83 I CA 0.472 61.916 61.300 0.240 0.000 1.430 83 I CB 0.274 38.384 38.000 0.183 0.000 1.367 83 I HN 0.454 nan 8.210 nan 0.000 0.577 84 F N 7.879 127.961 119.950 0.220 0.000 2.502 84 F HA 0.410 4.937 4.527 0.000 0.000 0.371 84 F C 0.510 176.452 175.800 0.236 0.000 1.083 84 F CA 0.914 59.053 58.000 0.231 0.000 1.174 84 F CB 0.139 39.232 39.000 0.155 0.000 1.096 84 F HN 0.599 nan 8.300 nan 0.000 0.545 85 S N 3.599 119.089 115.700 -0.351 0.000 2.930 85 S HA 0.417 4.887 4.470 -0.000 0.000 0.306 85 S C -2.116 172.471 174.600 -0.020 0.000 1.238 85 S CA -0.642 57.472 58.200 -0.144 0.000 1.000 85 S CB 0.976 64.175 63.200 -0.002 0.000 1.342 85 S HN 0.692 nan 8.310 nan 0.000 0.575 86 D N -0.499 120.027 120.400 0.211 0.000 2.655 86 D HA 0.432 5.072 4.640 -0.000 0.000 0.229 86 D C 1.095 177.597 176.300 0.336 0.000 1.229 86 D CA -0.157 54.038 54.000 0.324 0.000 0.807 86 D CB 1.073 42.079 40.800 0.343 0.000 1.514 86 D HN 0.522 nan 8.370 nan 0.000 0.444 87 I N 0.128 120.898 120.570 0.332 0.000 2.614 87 I HA -0.029 4.141 4.170 -0.000 0.000 0.258 87 I C 0.924 177.122 176.117 0.136 0.000 1.189 87 I CA 0.984 62.434 61.300 0.251 0.000 1.462 87 I CB -0.227 37.886 38.000 0.190 0.000 1.092 87 I HN 0.332 nan 8.210 nan 0.000 0.442 88 L N 1.573 122.880 121.223 0.139 0.000 2.599 88 L HA 0.025 4.365 4.340 -0.000 0.000 0.230 88 L C 2.469 179.417 176.870 0.129 0.000 1.141 88 L CA 0.175 55.095 54.840 0.133 0.000 0.877 88 L CB -0.213 41.918 42.059 0.119 0.000 1.009 88 L HN 0.352 nan 8.230 nan 0.000 0.447 89 V N -4.308 115.696 119.914 0.150 0.000 2.720 89 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 89 V C 2.089 178.119 176.094 -0.107 0.000 1.082 89 V CA 1.220 63.551 62.300 0.052 0.000 1.101 89 V CB -0.534 31.324 31.823 0.059 0.000 0.693 89 V HN 0.200 nan 8.190 nan 0.000 0.479 90 V N 0.927 120.769 119.914 -0.120 0.000 2.283 90 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 90 V C 0.520 176.570 176.094 -0.072 0.000 1.039 90 V CA 2.392 64.590 62.300 -0.170 0.000 1.016 90 V CB -1.595 30.150 31.823 -0.130 0.000 0.650 90 V HN 0.504 nan 8.190 nan 0.000 0.449 91 P HA -0.204 nan 4.420 nan 0.000 0.218 91 P C 1.666 179.004 177.300 0.062 0.000 1.148 91 P CA 1.480 64.606 63.100 0.043 0.000 0.822 91 P CB -0.027 31.742 31.700 0.117 0.000 0.784 92 Q N -0.068 119.744 119.800 0.019 0.000 2.061 92 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 92 Q C 2.055 178.021 176.000 -0.057 0.000 0.984 92 Q CA 2.007 57.770 55.803 -0.067 0.000 0.846 92 Q CB -0.614 27.999 28.738 -0.207 0.000 0.902 92 Q HN 0.122 nan 8.270 nan 0.000 0.421 93 A N 0.266 123.044 122.820 -0.070 0.000 2.067 93 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 93 A C 1.877 179.427 177.584 -0.056 0.000 1.158 93 A CA 0.684 52.675 52.037 -0.077 0.000 0.661 93 A CB -0.386 18.525 19.000 -0.149 0.000 0.801 93 A HN 0.449 nan 8.150 nan 0.000 0.452 94 L N -1.511 119.684 121.223 -0.046 0.000 2.551 94 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 94 L C 1.676 178.538 176.870 -0.014 0.000 1.153 94 L CA 0.758 55.582 54.840 -0.028 0.000 0.851 94 L CB -0.018 42.023 42.059 -0.030 0.000 0.959 94 L HN 0.598 nan 8.230 nan 0.000 0.451 95 G N -1.017 107.776 108.800 -0.012 0.000 2.175 95 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.182 95 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.182 95 G C 0.198 175.104 174.900 0.009 0.000 1.003 95 G CA -0.528 44.569 45.100 -0.005 0.000 0.666 95 G HN 0.119 nan 8.290 nan 0.000 0.506 96 M N 1.492 121.113 119.600 0.036 0.000 2.216 96 M HA 0.371 4.851 4.480 -0.000 0.000 0.356 96 M C 0.028 176.364 176.300 0.061 0.000 1.205 96 M CA -0.317 55.043 55.300 0.100 0.000 1.122 96 M CB 0.881 33.606 32.600 0.208 0.000 1.571 96 M HN 0.012 nan 8.290 nan 0.000 0.464 97 E N 2.704 122.927 120.200 0.038 0.000 2.289 97 E HA 0.415 4.765 4.350 -0.000 0.000 0.278 97 E C -1.000 175.477 176.600 -0.206 0.000 1.032 97 E CA -0.187 56.166 56.400 -0.078 0.000 0.854 97 E CB 1.437 31.108 29.700 -0.047 0.000 1.046 97 E HN 0.361 nan 8.360 nan 0.000 0.409 98 V N 2.146 121.800 119.914 -0.432 0.000 2.760 98 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 98 V C -0.015 175.819 176.094 -0.435 0.000 1.077 98 V CA -0.850 61.022 62.300 -0.712 0.000 0.910 98 V CB 2.249 33.397 31.823 -1.125 0.000 1.008 98 V HN 0.621 nan 8.190 nan 0.000 0.424 99 T N 3.927 118.342 114.554 -0.232 0.000 2.924 99 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 99 T C -0.695 174.070 174.700 0.110 0.000 1.045 99 T CA -0.524 61.579 62.100 0.005 0.000 1.015 99 T CB 1.832 70.691 68.868 -0.015 0.000 1.103 99 T HN 0.524 nan 8.240 nan 0.000 0.496 100 M N 2.682 122.380 119.600 0.163 0.000 2.149 100 M HA 0.533 5.013 4.480 -0.000 0.000 0.342 100 M C -1.370 174.942 176.300 0.019 0.000 1.068 100 M CA -0.855 54.468 55.300 0.037 0.000 0.991 100 M CB 0.910 33.473 32.600 -0.060 0.000 1.596 100 M HN 0.360 nan 8.290 nan 0.000 0.439 101 V N 7.972 127.883 119.914 -0.004 0.000 2.398 101 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 101 V C -2.025 174.067 176.094 -0.004 0.000 1.026 101 V CA -1.523 60.779 62.300 0.004 0.000 0.868 101 V CB 1.437 33.264 31.823 0.007 0.000 0.982 101 V HN 0.736 nan 8.190 nan 0.000 0.443 102 P HA 0.110 nan 4.420 nan 0.000 0.263 102 P C 1.000 178.301 177.300 0.002 0.000 1.195 102 P CA 1.176 64.279 63.100 0.005 0.000 0.762 102 P CB 0.688 32.394 31.700 0.011 0.000 0.799 103 G N 3.403 112.202 108.800 -0.001 0.000 2.220 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 103 G C 1.109 176.007 174.900 -0.003 0.000 0.977 103 G CA 0.438 45.538 45.100 -0.001 0.000 0.634 103 G HN 0.544 nan 8.290 nan 0.000 0.539 104 K N -0.081 120.317 120.400 -0.002 0.000 2.329 104 K HA 0.433 4.753 4.320 -0.000 0.000 0.198 104 K C 1.503 178.107 176.600 0.007 0.000 1.085 104 K CA 1.206 57.496 56.287 0.006 0.000 0.961 104 K CB 0.739 33.246 32.500 0.012 0.000 0.971 104 K HN 1.508 nan 8.250 nan 0.000 0.502 105 G N 1.995 110.787 108.800 -0.014 0.000 2.472 105 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.205 105 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.205 105 G C -2.935 171.948 174.900 -0.027 0.000 1.270 105 G CA -0.856 44.222 45.100 -0.035 0.000 0.974 105 G HN -0.052 nan 8.290 nan 0.000 0.542 106 P HA 0.509 nan 4.420 nan 0.000 0.275 106 P C -0.549 176.773 177.300 0.038 0.000 1.228 106 P CA 0.147 63.234 63.100 -0.021 0.000 0.786 106 P CB 1.750 33.416 31.700 -0.056 0.000 0.927 107 S N 1.560 117.232 115.700 -0.046 0.000 2.548 107 S HA 0.662 5.132 4.470 -0.000 0.000 0.276 107 S C -1.633 172.874 174.600 -0.156 0.000 1.129 107 S CA -0.539 57.668 58.200 0.011 0.000 0.931 107 S CB 0.236 63.448 63.200 0.020 0.000 1.068 107 S HN 0.123 nan 8.310 nan 0.000 0.480 108 F N 5.184 125.145 119.950 0.019 0.000 2.361 108 F HA 0.417 4.944 4.527 0.000 0.000 0.364 108 F C -1.328 174.467 175.800 -0.008 0.000 1.117 108 F CA -1.946 56.047 58.000 -0.011 0.000 1.071 108 F CB 1.666 40.653 39.000 -0.021 0.000 1.188 108 F HN 0.417 nan 8.300 nan 0.000 0.464 109 P HA -0.109 nan 4.420 nan 0.000 0.223 109 P C -0.290 177.058 177.300 0.079 0.000 1.151 109 P CA 1.086 64.231 63.100 0.074 0.000 0.787 109 P CB 0.357 32.077 31.700 0.033 0.000 0.788 110 E N 0.650 120.912 120.200 0.102 0.000 3.037 110 E HA 0.267 4.617 4.350 -0.000 0.000 0.220 110 E C -2.431 174.207 176.600 0.064 0.000 1.142 110 E CA -2.069 54.374 56.400 0.071 0.000 0.888 110 E CB 0.464 30.196 29.700 0.054 0.000 1.329 110 E HN 0.291 nan 8.360 nan 0.000 0.409 111 P HA 0.044 nan 4.420 nan 0.000 0.272 111 P C -0.220 177.046 177.300 -0.056 0.000 1.240 111 P CA -0.361 62.709 63.100 -0.052 0.000 0.791 111 P CB 0.901 32.563 31.700 -0.063 0.000 0.978 112 L N 2.532 123.672 121.223 -0.138 0.000 2.433 112 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 112 L C 1.699 178.596 176.870 0.046 0.000 1.128 112 L CA 0.042 54.840 54.840 -0.071 0.000 0.875 112 L CB 0.149 42.072 42.059 -0.226 0.000 1.171 112 L HN 0.330 nan 8.230 nan 0.000 0.463 113 R N 1.835 122.465 120.500 0.216 0.000 2.435 113 R HA 0.166 4.506 4.340 -0.000 0.000 0.221 113 R C 0.083 176.619 176.300 0.393 0.000 0.885 113 R CA 0.243 56.541 56.100 0.330 0.000 1.018 113 R CB 0.720 31.119 30.300 0.164 0.000 1.259 113 R HN 0.789 nan 8.270 nan 0.000 0.597 114 E N -0.623 119.754 120.200 0.296 0.000 2.410 114 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 114 E C -0.009 176.646 176.600 0.092 0.000 0.937 114 E CA -0.693 55.757 56.400 0.083 0.000 0.793 114 E CB 1.491 31.203 29.700 0.020 0.000 1.314 114 E HN -0.156 nan 8.360 nan 0.000 0.447 115 E N 0.424 120.560 120.200 -0.107 0.000 2.153 115 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 115 E C 1.800 178.431 176.600 0.052 0.000 0.988 115 E CA 1.233 57.599 56.400 -0.056 0.000 0.811 115 E CB 0.146 29.763 29.700 -0.138 0.000 0.746 115 E HN 0.649 nan 8.360 nan 0.000 0.466 116 Q N 0.205 120.025 119.800 0.033 0.000 2.226 116 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 116 Q C 1.135 177.173 176.000 0.063 0.000 0.975 116 Q CA 1.397 57.224 55.803 0.040 0.000 0.866 116 Q CB 0.126 28.878 28.738 0.024 0.000 0.915 116 Q HN 0.285 nan 8.270 nan 0.000 0.440 117 D N 0.546 121.003 120.400 0.095 0.000 2.263 117 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 117 D C 1.715 178.064 176.300 0.082 0.000 0.971 117 D CA 0.724 54.779 54.000 0.092 0.000 0.867 117 D CB -0.089 40.782 40.800 0.117 0.000 0.929 117 D HN 0.362 nan 8.370 nan 0.000 0.492 118 L N 0.624 121.912 121.223 0.108 0.000 2.265 118 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 118 L C 2.079 178.980 176.870 0.053 0.000 1.117 118 L CA 0.869 55.759 54.840 0.083 0.000 0.782 118 L CB -0.436 41.689 42.059 0.110 0.000 0.914 118 L HN 0.004 nan 8.230 nan 0.000 0.441 119 E N 0.659 120.888 120.200 0.048 0.000 2.204 119 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 119 E C 2.058 178.675 176.600 0.027 0.000 0.990 119 E CA 1.122 57.544 56.400 0.035 0.000 0.821 119 E CB -0.043 29.676 29.700 0.031 0.000 0.750 119 E HN 0.600 nan 8.360 nan 0.000 0.477 120 R N 0.585 121.101 120.500 0.026 0.000 2.299 120 R HA 0.088 4.428 4.340 -0.000 0.000 0.197 120 R C 0.524 176.832 176.300 0.013 0.000 0.971 120 R CA 0.071 56.182 56.100 0.019 0.000 1.030 120 R CB -0.315 29.997 30.300 0.019 0.000 0.932 120 R HN 0.003 nan 8.270 nan 0.000 0.477 121 L N 2.200 123.431 121.223 0.013 0.000 2.439 121 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 121 L C 0.669 177.544 176.870 0.009 0.000 1.179 121 L CA -0.624 54.220 54.840 0.006 0.000 0.828 121 L CB 0.519 42.579 42.059 0.002 0.000 1.106 121 L HN 0.116 nan 8.230 nan 0.000 0.467 122 R N 0.885 121.388 120.500 0.004 0.000 2.784 122 R HA -0.011 4.329 4.340 -0.000 0.000 0.266 122 R C -0.166 176.141 176.300 0.012 0.000 1.044 122 R CA -0.493 55.611 56.100 0.006 0.000 1.151 122 R CB 0.275 30.575 30.300 -0.000 0.000 1.037 122 R HN 0.534 nan 8.270 nan 0.000 0.478 123 D N 2.529 122.939 120.400 0.016 0.000 2.450 123 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 123 D C -1.392 174.921 176.300 0.022 0.000 1.162 123 D CA -1.674 52.339 54.000 0.022 0.000 0.879 123 D CB 1.079 41.893 40.800 0.023 0.000 1.163 123 D HN 0.229 nan 8.370 nan 0.000 0.472 124 P HA -0.135 nan 4.420 nan 0.000 0.220 124 P C 0.703 178.026 177.300 0.038 0.000 1.148 124 P CA 0.987 64.105 63.100 0.030 0.000 0.803 124 P CB 0.265 31.990 31.700 0.041 0.000 0.782 125 E N -0.086 120.138 120.200 0.041 0.000 2.333 125 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 125 E C 1.740 178.367 176.600 0.045 0.000 1.007 125 E CA 1.065 57.493 56.400 0.046 0.000 0.845 125 E CB -0.269 29.456 29.700 0.041 0.000 0.766 125 E HN 0.260 nan 8.360 nan 0.000 0.507 126 V N -2.986 116.948 119.914 0.033 0.000 3.650 126 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 126 V C 1.848 177.954 176.094 0.019 0.000 1.281 126 V CA 0.140 62.458 62.300 0.029 0.000 1.120 126 V CB 0.260 32.096 31.823 0.022 0.000 0.856 126 V HN -0.026 nan 8.190 nan 0.000 0.443 127 V N 1.613 121.533 119.914 0.010 0.000 2.343 127 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 127 V C 3.152 179.222 176.094 -0.041 0.000 1.051 127 V CA 2.451 64.732 62.300 -0.032 0.000 1.036 127 V CB -1.142 30.651 31.823 -0.050 0.000 0.654 127 V HN 0.670 nan 8.190 nan 0.000 0.451 128 A N 0.759 123.612 122.820 0.055 0.000 1.940 128 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 128 A C 2.536 180.184 177.584 0.108 0.000 1.176 128 A CA 2.376 54.511 52.037 0.163 0.000 0.631 128 A CB -0.782 18.406 19.000 0.314 0.000 0.814 128 A HN 0.716 nan 8.150 nan 0.000 0.446 129 S N -0.348 115.401 115.700 0.082 0.000 2.419 129 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 129 S C 1.445 176.044 174.600 -0.002 0.000 1.016 129 S CA 1.286 59.524 58.200 0.063 0.000 0.974 129 S CB -0.310 62.925 63.200 0.058 0.000 0.786 129 S HN 0.555 nan 8.310 nan 0.000 0.492 130 E N 1.132 121.306 120.200 -0.043 0.000 2.358 130 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 130 E C 1.288 177.800 176.600 -0.148 0.000 1.010 130 E CA 0.439 56.807 56.400 -0.054 0.000 0.856 130 E CB -0.154 29.515 29.700 -0.051 0.000 0.795 130 E HN 0.598 nan 8.360 nan 0.000 0.504 131 L N -0.126 120.883 121.223 -0.357 0.000 2.818 131 L HA 0.238 4.578 4.340 -0.000 0.000 0.243 131 L C 1.911 178.185 176.870 -0.994 0.000 1.185 131 L CA -0.141 54.224 54.840 -0.793 0.000 0.988 131 L CB 0.243 41.800 42.059 -0.838 0.000 1.292 131 L HN 0.046 nan 8.230 nan 0.000 0.519 132 G N 0.960 109.454 108.800 -0.509 0.000 2.507 132 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.221 132 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.221 132 G C 1.348 176.128 174.900 -0.200 0.000 1.119 132 G CA 1.437 46.373 45.100 -0.272 0.000 0.751 132 G HN 0.607 nan 8.290 nan 0.000 0.574 133 Y N 0.455 120.670 120.300 -0.142 0.000 2.274 133 Y HA 0.000 4.550 4.550 -0.000 0.000 0.290 133 Y C 2.430 178.293 175.900 -0.063 0.000 1.145 133 Y CA 0.891 58.949 58.100 -0.070 0.000 1.203 133 Y CB -0.896 37.530 38.460 -0.056 0.000 0.984 133 Y HN 0.030 nan 8.280 nan 0.000 0.533 134 V N 0.851 120.441 119.914 -0.540 0.000 2.295 134 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 134 V C 2.311 178.389 176.094 -0.028 0.000 1.049 134 V CA 2.147 64.278 62.300 -0.281 0.000 1.024 134 V CB -1.079 30.525 31.823 -0.366 0.000 0.648 134 V HN 0.510 nan 8.190 nan 0.000 0.447 135 F N 0.058 119.993 119.950 -0.025 0.000 2.171 135 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 135 F C 2.731 178.558 175.800 0.044 0.000 1.090 135 F CA 1.260 59.265 58.000 0.007 0.000 1.293 135 F CB -0.399 38.610 39.000 0.016 0.000 1.013 135 F HN 0.156 nan 8.300 nan 0.000 0.486 136 Q N 0.586 120.515 119.800 0.216 0.000 2.084 136 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 136 Q C 2.571 178.657 176.000 0.144 0.000 0.978 136 Q CA 1.449 57.352 55.803 0.167 0.000 0.844 136 Q CB -0.407 28.416 28.738 0.140 0.000 0.898 136 Q HN 0.460 nan 8.270 nan 0.000 0.426 137 A N 0.834 123.737 122.820 0.138 0.000 1.902 137 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 137 A C 2.034 179.685 177.584 0.112 0.000 1.181 137 A CA 1.191 53.303 52.037 0.125 0.000 0.623 137 A CB -0.634 18.452 19.000 0.142 0.000 0.818 137 A HN 0.311 nan 8.150 nan 0.000 0.443 138 I N -0.663 119.976 120.570 0.114 0.000 2.179 138 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 138 I C 2.619 178.771 176.117 0.058 0.000 1.088 138 I CA 1.780 63.125 61.300 0.074 0.000 1.357 138 I CB -0.631 37.415 38.000 0.077 0.000 1.051 138 I HN 0.252 nan 8.210 nan 0.000 0.409 139 T N 1.181 115.814 114.554 0.131 0.000 2.708 139 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 139 T C 1.851 176.668 174.700 0.194 0.000 1.037 139 T CA 1.338 63.567 62.100 0.215 0.000 1.146 139 T CB -0.328 68.691 68.868 0.251 0.000 0.865 139 T HN 0.166 nan 8.240 nan 0.000 0.435 140 L N 1.070 122.377 121.223 0.139 0.000 2.017 140 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 140 L C 2.495 179.415 176.870 0.084 0.000 1.073 140 L CA 1.904 56.810 54.840 0.110 0.000 0.745 140 L CB -1.208 40.904 42.059 0.088 0.000 0.894 140 L HN 0.190 nan 8.230 nan 0.000 0.432 141 T N -0.847 113.744 114.554 0.062 0.000 2.777 141 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 141 T C 1.978 176.677 174.700 -0.001 0.000 1.040 141 T CA 1.511 63.632 62.100 0.035 0.000 1.141 141 T CB -0.253 68.639 68.868 0.040 0.000 0.868 141 T HN 0.249 nan 8.240 nan 0.000 0.444 142 R N 1.313 121.779 120.500 -0.056 0.000 2.091 142 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 142 R C 2.398 178.684 176.300 -0.023 0.000 1.136 142 R CA 1.607 57.601 56.100 -0.176 0.000 0.959 142 R CB -0.389 29.566 30.300 -0.575 0.000 0.856 142 R HN 0.474 nan 8.270 nan 0.000 0.437 143 Q N -0.557 119.316 119.800 0.122 0.000 2.020 143 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 143 Q C 2.141 178.198 176.000 0.096 0.000 0.982 143 Q CA 1.442 57.355 55.803 0.185 0.000 0.838 143 Q CB -0.098 28.752 28.738 0.186 0.000 0.899 143 Q HN 0.213 nan 8.270 nan 0.000 0.423 144 R N 0.461 121.001 120.500 0.066 0.000 2.115 144 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 144 R C 2.244 178.563 176.300 0.032 0.000 1.100 144 R CA 0.701 56.827 56.100 0.044 0.000 0.980 144 R CB -0.446 29.876 30.300 0.037 0.000 0.875 144 R HN 0.323 nan 8.270 nan 0.000 0.445 145 L N 0.458 121.694 121.223 0.022 0.000 2.191 145 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 145 L C 1.139 178.021 176.870 0.020 0.000 1.103 145 L CA 1.013 55.860 54.840 0.012 0.000 0.769 145 L CB -0.393 41.659 42.059 -0.011 0.000 0.908 145 L HN 0.228 nan 8.230 nan 0.000 0.438 146 A N -0.194 122.646 122.820 0.033 0.000 2.872 146 A HA -0.142 4.178 4.320 -0.000 0.000 0.273 146 A C 1.314 178.921 177.584 0.039 0.000 1.442 146 A CA 0.838 52.902 52.037 0.045 0.000 0.801 146 A CB -2.073 16.950 19.000 0.038 0.000 1.031 146 A HN 1.002 nan 8.150 nan 0.000 0.582 147 G N -1.650 107.168 108.800 0.030 0.000 2.179 147 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 147 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 147 G C 0.853 175.768 174.900 0.024 0.000 0.977 147 G CA 1.396 46.513 45.100 0.028 0.000 0.641 147 G HN 1.429 nan 8.290 nan 0.000 0.533 148 R N 0.179 120.691 120.500 0.020 0.000 2.080 148 R HA 0.179 4.519 4.340 -0.000 0.000 0.236 148 R C 1.319 177.637 176.300 0.029 0.000 1.137 148 R CA 2.432 58.547 56.100 0.025 0.000 0.943 148 R CB -0.162 30.153 30.300 0.024 0.000 0.846 148 R HN 1.129 nan 8.270 nan 0.000 0.431 149 V N -4.023 115.898 119.914 0.011 0.000 3.206 149 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 149 V C -2.890 173.181 176.094 -0.037 0.000 1.257 149 V CA -2.689 59.612 62.300 0.003 0.000 1.057 149 V CB 1.810 33.628 31.823 -0.008 0.000 1.075 149 V HN -0.021 nan 8.190 nan 0.000 0.443 150 P HA 0.449 nan 4.420 nan 0.000 0.274 150 P C -1.014 176.179 177.300 -0.179 0.000 1.231 150 P CA -0.179 62.877 63.100 -0.073 0.000 0.790 150 P CB 0.767 32.483 31.700 0.027 0.000 0.951 151 L N 3.349 124.479 121.223 -0.155 0.000 2.282 151 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 151 L C -0.677 176.092 176.870 -0.169 0.000 1.033 151 L CA -0.430 54.309 54.840 -0.169 0.000 0.807 151 L CB 0.230 42.210 42.059 -0.132 0.000 1.209 151 L HN 0.216 nan 8.230 nan 0.000 0.423 152 I N 5.011 125.445 120.570 -0.227 0.000 2.331 152 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 152 I C 0.944 177.059 176.117 -0.003 0.000 0.998 152 I CA -0.240 60.955 61.300 -0.173 0.000 1.267 152 I CB 1.332 39.088 38.000 -0.407 0.000 1.386 152 I HN 0.752 nan 8.210 nan 0.000 0.476 153 G N 5.212 114.032 108.800 0.034 0.000 2.511 153 G HA2 0.752 4.712 3.960 -0.000 0.000 0.316 153 G HA3 0.752 4.712 3.960 -0.000 0.000 0.316 153 G C -1.040 173.993 174.900 0.220 0.000 1.210 153 G CA -0.314 44.830 45.100 0.074 0.000 0.969 153 G HN 0.625 nan 8.290 nan 0.000 0.492 154 F N -2.413 117.574 119.950 0.061 0.000 2.770 154 F HA 0.824 5.351 4.527 -0.000 0.000 0.313 154 F C -0.579 175.343 175.800 0.202 0.000 1.154 154 F CA -1.077 57.036 58.000 0.187 0.000 0.923 154 F CB 1.100 40.347 39.000 0.413 0.000 1.301 154 F HN 1.032 nan 8.300 nan 0.000 0.449 155 A N 0.507 123.600 122.820 0.455 0.000 2.599 155 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 155 A C -0.711 177.207 177.584 0.557 0.000 1.101 155 A CA -0.560 51.723 52.037 0.410 0.000 0.674 155 A CB 0.906 20.089 19.000 0.305 0.000 1.277 155 A HN 1.861 nan 8.150 nan 0.000 0.419 156 G N -0.051 108.997 108.800 0.412 0.000 2.415 156 G HA2 0.650 4.610 3.960 -0.000 0.000 0.269 156 G HA3 0.650 4.610 3.960 -0.000 0.000 0.269 156 G C 0.388 175.452 174.900 0.275 0.000 1.209 156 G CA 0.415 45.718 45.100 0.339 0.000 0.835 156 G HN 1.690 nan 8.290 nan 0.000 0.534 157 A N 3.583 126.560 122.820 0.263 0.000 2.406 157 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 157 A C -0.768 176.926 177.584 0.183 0.000 1.082 157 A CA -0.857 51.317 52.037 0.229 0.000 0.786 157 A CB 0.529 19.670 19.000 0.236 0.000 1.029 157 A HN 0.468 nan 8.150 nan 0.000 0.495 158 P HA -0.200 nan 4.420 nan 0.000 0.215 158 P C 1.571 178.937 177.300 0.109 0.000 1.157 158 P CA 1.755 64.919 63.100 0.107 0.000 0.874 158 P CB -0.192 31.557 31.700 0.081 0.000 0.790 159 W N 0.228 121.536 121.300 0.013 0.000 2.355 159 W HA -0.181 4.479 4.660 -0.000 0.000 0.309 159 W C 1.459 177.990 176.519 0.019 0.000 1.206 159 W CA 1.857 59.203 57.345 0.002 0.000 1.284 159 W CB -1.096 28.391 29.460 0.044 0.000 1.145 159 W HN -0.062 nan 8.180 nan 0.000 0.502 160 T N 2.393 116.856 114.554 -0.152 0.000 2.720 160 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 160 T C 1.953 176.514 174.700 -0.233 0.000 1.037 160 T CA 2.004 63.918 62.100 -0.310 0.000 1.144 160 T CB -0.590 68.243 68.868 -0.058 0.000 0.864 160 T HN 0.158 nan 8.240 nan 0.000 0.444 161 L N 0.460 121.631 121.223 -0.085 0.000 2.093 161 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 161 L C 2.655 179.410 176.870 -0.191 0.000 1.085 161 L CA 1.220 56.032 54.840 -0.047 0.000 0.755 161 L CB -0.589 41.464 42.059 -0.009 0.000 0.904 161 L HN 0.321 nan 8.230 nan 0.000 0.435 162 M N 0.283 119.713 119.600 -0.283 0.000 2.108 162 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 162 M C 2.422 178.378 176.300 -0.573 0.000 1.066 162 M CA 2.476 57.536 55.300 -0.400 0.000 1.107 162 M CB -0.268 32.153 32.600 -0.299 0.000 1.356 162 M HN 0.414 nan 8.290 nan 0.000 0.406 163 T N -1.770 112.331 114.554 -0.756 0.000 2.788 163 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 163 T C 1.524 175.886 174.700 -0.563 0.000 1.044 163 T CA 1.521 63.160 62.100 -0.767 0.000 1.139 163 T CB -1.112 67.258 68.868 -0.829 0.000 0.867 163 T HN 0.586 nan 8.240 nan 0.000 0.454 164 Y N 1.321 121.400 120.300 -0.368 0.000 2.242 164 Y HA 0.106 4.656 4.550 0.000 0.000 0.291 164 Y C 2.805 178.328 175.900 -0.629 0.000 1.137 164 Y CA 1.281 59.203 58.100 -0.297 0.000 1.181 164 Y CB -0.459 37.938 38.460 -0.105 0.000 0.989 164 Y HN 0.165 nan 8.280 nan 0.000 0.527 165 M N -1.411 117.827 119.600 -0.603 0.000 2.229 165 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 165 M C 1.802 177.749 176.300 -0.589 0.000 1.063 165 M CA 1.062 55.883 55.300 -0.799 0.000 1.114 165 M CB -0.234 32.013 32.600 -0.588 0.000 1.387 165 M HN 0.089 nan 8.290 nan 0.000 0.420 166 V N -0.596 118.988 119.914 -0.550 0.000 2.492 166 V HA -0.078 4.042 4.120 -0.000 0.000 0.241 166 V C 2.223 178.127 176.094 -0.317 0.000 1.041 166 V CA 1.214 63.202 62.300 -0.520 0.000 1.057 166 V CB -0.378 30.982 31.823 -0.772 0.000 0.711 166 V HN 0.316 nan 8.190 nan 0.000 0.468 167 E N 0.475 120.495 120.200 -0.299 0.000 2.152 167 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 167 E C 1.894 178.442 176.600 -0.086 0.000 0.983 167 E CA 1.066 57.355 56.400 -0.186 0.000 0.818 167 E CB -0.222 29.345 29.700 -0.222 0.000 0.758 167 E HN 0.653 nan 8.360 nan 0.000 0.467 168 G N 0.361 109.124 108.800 -0.062 0.000 2.132 168 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 168 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 168 G C 0.520 175.599 174.900 0.299 0.000 0.989 168 G CA 0.593 45.772 45.100 0.131 0.000 0.676 168 G HN 0.745 nan 8.290 nan 0.000 0.522 169 G N -1.883 107.077 108.800 0.268 0.000 2.345 169 G HA2 0.620 4.580 3.960 -0.000 0.000 0.285 169 G HA3 0.620 4.580 3.960 -0.000 0.000 0.285 169 G C 0.458 175.435 174.900 0.128 0.000 1.297 169 G CA 0.669 45.972 45.100 0.339 0.000 0.875 169 G HN 1.825 nan 8.290 nan 0.000 0.506 170 G N -0.789 108.118 108.800 0.178 0.000 2.630 170 G HA2 0.561 4.521 3.960 -0.000 0.000 0.236 170 G HA3 0.561 4.521 3.960 -0.000 0.000 0.236 170 G C 0.282 175.142 174.900 -0.066 0.000 1.248 170 G CA 1.351 46.477 45.100 0.044 0.000 0.844 170 G HN 1.785 nan 8.290 nan 0.000 0.588 171 S N -1.631 113.981 115.700 -0.147 0.000 2.537 171 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 171 S C 0.906 175.398 174.600 -0.180 0.000 1.148 171 S CA 0.277 58.377 58.200 -0.166 0.000 0.868 171 S CB 1.218 64.281 63.200 -0.228 0.000 1.115 171 S HN 1.298 nan 8.310 nan 0.000 0.461 172 S N 1.678 117.319 115.700 -0.098 0.000 2.470 172 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 172 S C 1.361 175.946 174.600 -0.026 0.000 1.006 172 S CA 1.235 59.420 58.200 -0.025 0.000 0.934 172 S CB -0.473 62.731 63.200 0.007 0.000 0.778 172 S HN 1.073 nan 8.310 nan 0.000 0.517 173 T N -2.711 111.761 114.554 -0.137 0.000 2.958 173 T HA 0.319 4.668 4.350 -0.000 0.000 0.256 173 T C 0.676 175.233 174.700 -0.237 0.000 0.983 173 T CA 0.075 62.114 62.100 -0.101 0.000 0.924 173 T CB -0.112 68.740 68.868 -0.027 0.000 1.136 173 T HN 0.121 nan 8.240 nan 0.000 0.506 174 M N 0.823 120.210 119.600 -0.356 0.000 2.503 174 M HA -0.216 4.264 4.480 -0.000 0.000 0.199 174 M C 1.363 177.625 176.300 -0.063 0.000 0.466 174 M CA 0.720 55.863 55.300 -0.263 0.000 0.510 174 M CB -2.588 29.847 32.600 -0.274 0.000 1.858 174 M HN 0.609 nan 8.290 nan 0.000 0.799 175 A N -0.433 122.362 122.820 -0.042 0.000 1.933 175 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 175 A C 2.063 179.680 177.584 0.054 0.000 1.175 175 A CA 1.625 53.676 52.037 0.024 0.000 0.628 175 A CB -0.150 18.858 19.000 0.013 0.000 0.814 175 A HN 0.654 nan 8.150 nan 0.000 0.444 176 Q N -0.592 119.220 119.800 0.020 0.000 2.079 176 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 176 Q C 2.440 178.495 176.000 0.091 0.000 0.974 176 Q CA 1.557 57.396 55.803 0.060 0.000 0.840 176 Q CB -0.631 28.114 28.738 0.011 0.000 0.898 176 Q HN 0.652 nan 8.270 nan 0.000 0.430 177 A N 1.366 124.177 122.820 -0.014 0.000 1.898 177 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 177 A C 2.053 179.775 177.584 0.229 0.000 1.181 177 A CA 1.367 53.392 52.037 -0.020 0.000 0.620 177 A CB -0.251 18.625 19.000 -0.207 0.000 0.819 177 A HN 0.234 nan 8.150 nan 0.000 0.442 178 K N -0.749 119.796 120.400 0.241 0.000 2.148 178 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 178 K C 2.257 178.978 176.600 0.202 0.000 1.050 178 K CA 1.209 57.609 56.287 0.188 0.000 0.942 178 K CB -0.116 32.507 32.500 0.206 0.000 0.724 178 K HN 0.460 nan 8.250 nan 0.000 0.446 179 R N 0.089 120.722 120.500 0.221 0.000 2.096 179 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 179 R C 1.618 178.038 176.300 0.199 0.000 1.127 179 R CA 1.452 57.679 56.100 0.212 0.000 0.968 179 R CB -0.150 30.249 30.300 0.164 0.000 0.861 179 R HN 0.220 nan 8.270 nan 0.000 0.440 180 W N 0.982 122.265 121.300 -0.029 0.000 2.335 180 W HA -0.139 4.521 4.660 0.000 0.000 0.311 180 W C 1.929 178.330 176.519 -0.196 0.000 1.213 180 W CA 1.227 58.522 57.345 -0.083 0.000 1.274 180 W CB -0.565 28.843 29.460 -0.086 0.000 1.148 180 W HN 0.083 nan 8.180 nan 0.000 0.498 181 L N -1.769 119.379 121.223 -0.126 0.000 2.042 181 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 181 L C 2.110 178.729 176.870 -0.418 0.000 1.076 181 L CA 1.522 55.962 54.840 -0.666 0.000 0.749 181 L CB -1.102 40.320 42.059 -1.062 0.000 0.893 181 L HN 0.065 nan 8.230 nan 0.000 0.432 182 Y N -0.593 119.648 120.300 -0.098 0.000 2.314 182 Y HA -0.095 4.455 4.550 -0.000 0.000 0.294 182 Y C 2.689 178.577 175.900 -0.020 0.000 1.119 182 Y CA 0.688 58.775 58.100 -0.022 0.000 1.179 182 Y CB 0.175 38.628 38.460 -0.011 0.000 1.025 182 Y HN 0.155 nan 8.280 nan 0.000 0.541 183 Q N -0.231 119.629 119.800 0.100 0.000 2.373 183 Q HA 0.121 4.461 4.340 -0.000 0.000 0.210 183 Q C 0.321 176.274 176.000 -0.078 0.000 0.913 183 Q CA 0.473 56.279 55.803 0.006 0.000 0.911 183 Q CB 0.470 29.192 28.738 -0.027 0.000 1.040 183 Q HN 0.349 nan 8.270 nan 0.000 0.521 184 R N 0.760 121.180 120.500 -0.134 0.000 2.881 184 R HA 0.187 4.527 4.340 -0.000 0.000 0.331 184 R C -2.131 174.120 176.300 -0.082 0.000 1.207 184 R CA -1.177 54.797 56.100 -0.210 0.000 1.265 184 R CB 0.673 30.628 30.300 -0.575 0.000 1.351 184 R HN 0.045 nan 8.270 nan 0.000 0.613 185 P HA -0.207 nan 4.420 nan 0.000 0.216 185 P C 0.736 178.162 177.300 0.211 0.000 1.150 185 P CA 1.324 64.511 63.100 0.145 0.000 0.837 185 P CB 0.398 32.255 31.700 0.261 0.000 0.786 186 Q N -0.146 119.759 119.800 0.175 0.000 2.123 186 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 186 Q C 2.396 178.504 176.000 0.179 0.000 0.966 186 Q CA 1.575 57.507 55.803 0.215 0.000 0.845 186 Q CB -1.223 27.597 28.738 0.137 0.000 0.907 186 Q HN 0.234 nan 8.270 nan 0.000 0.439 187 A N 1.017 123.888 122.820 0.084 0.000 1.930 187 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 187 A C 2.449 180.197 177.584 0.273 0.000 1.175 187 A CA 1.603 53.702 52.037 0.103 0.000 0.627 187 A CB -0.408 18.523 19.000 -0.116 0.000 0.815 187 A HN 0.305 nan 8.150 nan 0.000 0.443 188 S N -0.699 115.155 115.700 0.258 0.000 2.356 188 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 188 S C 1.921 176.634 174.600 0.188 0.000 1.032 188 S CA 1.251 59.599 58.200 0.247 0.000 1.005 188 S CB -0.570 62.628 63.200 -0.004 0.000 0.867 188 S HN 0.706 nan 8.310 nan 0.000 0.449 189 H N 1.254 120.512 119.070 0.313 0.000 2.387 189 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 189 H C 2.383 177.806 175.328 0.158 0.000 1.090 189 H CA 1.430 57.646 56.048 0.279 0.000 1.332 189 H CB -0.473 29.462 29.762 0.289 0.000 1.386 189 H HN 0.484 nan 8.280 nan 0.000 0.516 190 Q N 0.195 120.154 119.800 0.265 0.000 2.061 190 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 190 Q C 2.357 178.425 176.000 0.114 0.000 0.984 190 Q CA 1.450 57.357 55.803 0.173 0.000 0.846 190 Q CB -0.076 28.753 28.738 0.152 0.000 0.902 190 Q HN 0.266 nan 8.270 nan 0.000 0.421 191 L N 0.466 121.757 121.223 0.114 0.000 2.056 191 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 191 L C 2.020 178.857 176.870 -0.055 0.000 1.078 191 L CA 1.551 56.411 54.840 0.035 0.000 0.749 191 L CB -0.469 41.606 42.059 0.026 0.000 0.901 191 L HN 0.279 nan 8.230 nan 0.000 0.433 192 L N -0.733 120.412 121.223 -0.130 0.000 2.131 192 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 192 L C 2.707 179.343 176.870 -0.390 0.000 1.092 192 L CA 1.190 55.784 54.840 -0.411 0.000 0.759 192 L CB -0.530 41.017 42.059 -0.853 0.000 0.903 192 L HN 0.268 nan 8.230 nan 0.000 0.435 193 R N 0.808 121.236 120.500 -0.120 0.000 2.090 193 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 193 R C 2.050 178.392 176.300 0.070 0.000 1.110 193 R CA 1.396 57.555 56.100 0.097 0.000 0.973 193 R CB -0.489 29.925 30.300 0.191 0.000 0.869 193 R HN 0.240 nan 8.270 nan 0.000 0.440 194 I N 0.119 120.712 120.570 0.038 0.000 2.179 194 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 194 I C 1.961 178.094 176.117 0.026 0.000 1.088 194 I CA 1.279 62.600 61.300 0.034 0.000 1.357 194 I CB -0.209 37.804 38.000 0.022 0.000 1.051 194 I HN 0.157 nan 8.210 nan 0.000 0.409 195 L N -0.249 120.973 121.223 -0.002 0.000 2.083 195 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 195 L C 2.593 179.501 176.870 0.064 0.000 1.083 195 L CA 1.466 56.312 54.840 0.011 0.000 0.752 195 L CB -0.808 41.238 42.059 -0.021 0.000 0.899 195 L HN 0.240 nan 8.230 nan 0.000 0.433 196 T N -1.014 113.591 114.554 0.085 0.000 2.708 196 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 196 T C 1.402 176.181 174.700 0.132 0.000 1.037 196 T CA 1.510 63.701 62.100 0.151 0.000 1.146 196 T CB -0.224 68.792 68.868 0.248 0.000 0.865 196 T HN 0.292 nan 8.240 nan 0.000 0.435 197 D N 1.000 121.466 120.400 0.109 0.000 2.264 197 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 197 D C 2.143 178.496 176.300 0.088 0.000 0.966 197 D CA 0.795 54.852 54.000 0.095 0.000 0.864 197 D CB -0.238 40.610 40.800 0.081 0.000 0.933 197 D HN 0.420 nan 8.370 nan 0.000 0.499 198 A N 0.199 123.068 122.820 0.081 0.000 1.903 198 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 198 A C 2.271 179.934 177.584 0.130 0.000 1.185 198 A CA 0.400 52.482 52.037 0.076 0.000 0.628 198 A CB -0.541 18.479 19.000 0.033 0.000 0.830 198 A HN 0.156 nan 8.150 nan 0.000 0.446 199 L N -0.418 120.896 121.223 0.152 0.000 2.046 199 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 199 L C 2.515 179.512 176.870 0.211 0.000 1.077 199 L CA 0.937 55.911 54.840 0.224 0.000 0.747 199 L CB -0.553 41.630 42.059 0.206 0.000 0.896 199 L HN 0.231 nan 8.230 nan 0.000 0.432 200 V N 0.366 120.373 119.914 0.154 0.000 2.237 200 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 200 V C -0.226 175.935 176.094 0.112 0.000 1.046 200 V CA 2.168 64.538 62.300 0.117 0.000 1.007 200 V CB -1.709 30.170 31.823 0.094 0.000 0.638 200 V HN 0.364 nan 8.190 nan 0.000 0.445 201 P HA -0.186 nan 4.420 nan 0.000 0.220 201 P C 1.525 178.951 177.300 0.210 0.000 1.148 201 P CA 1.485 64.662 63.100 0.128 0.000 0.803 201 P CB -0.163 31.612 31.700 0.124 0.000 0.782 202 Y N 1.153 121.526 120.300 0.121 0.000 2.145 202 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 202 Y C 2.242 178.245 175.900 0.171 0.000 1.145 202 Y CA 1.240 59.458 58.100 0.197 0.000 1.148 202 Y CB -1.328 37.192 38.460 0.099 0.000 0.981 202 Y HN -0.233 nan 8.280 nan 0.000 0.507 203 L N -1.230 119.964 121.223 -0.049 0.000 2.046 203 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 203 L C 2.439 179.241 176.870 -0.113 0.000 1.077 203 L CA 1.222 55.968 54.840 -0.157 0.000 0.747 203 L CB -0.846 41.189 42.059 -0.040 0.000 0.896 203 L HN 0.066 nan 8.230 nan 0.000 0.432 204 V N 0.235 120.116 119.914 -0.054 0.000 2.332 204 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 204 V C 2.613 178.602 176.094 -0.175 0.000 1.055 204 V CA 2.098 64.352 62.300 -0.077 0.000 1.038 204 V CB -1.319 30.483 31.823 -0.035 0.000 0.651 204 V HN 0.592 nan 8.190 nan 0.000 0.450 205 G N -1.308 107.338 108.800 -0.257 0.000 2.422 205 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 205 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 205 G C 1.482 175.902 174.900 -0.801 0.000 1.146 205 G CA 0.716 45.376 45.100 -0.734 0.000 0.769 205 G HN 0.554 nan 8.290 nan 0.000 0.547 206 Q N -0.255 119.332 119.800 -0.354 0.000 2.084 206 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 206 Q C 2.835 178.745 176.000 -0.150 0.000 0.978 206 Q CA 1.339 57.047 55.803 -0.158 0.000 0.844 206 Q CB -0.217 28.414 28.738 -0.179 0.000 0.898 206 Q HN 0.421 nan 8.270 nan 0.000 0.426 207 V N 0.146 119.972 119.914 -0.146 0.000 2.358 207 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 207 V C 2.244 178.294 176.094 -0.074 0.000 1.047 207 V CA 1.229 63.477 62.300 -0.088 0.000 1.035 207 V CB -0.374 31.415 31.823 -0.057 0.000 0.658 207 V HN 0.171 nan 8.190 nan 0.000 0.452 208 V N 0.547 120.385 119.914 -0.126 0.000 2.392 208 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 208 V C 2.610 178.684 176.094 -0.033 0.000 1.059 208 V CA 2.101 64.345 62.300 -0.094 0.000 1.051 208 V CB -1.033 30.686 31.823 -0.172 0.000 0.658 208 V HN 0.573 nan 8.190 nan 0.000 0.455 209 A N -1.114 121.649 122.820 -0.096 0.000 2.119 209 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 209 A C 1.933 179.580 177.584 0.105 0.000 1.153 209 A CA 1.460 53.514 52.037 0.029 0.000 0.692 209 A CB -0.189 18.820 19.000 0.015 0.000 0.799 209 A HN 1.068 nan 8.150 nan 0.000 0.458 210 G N -2.808 105.982 108.800 -0.017 0.000 2.370 210 G HA2 0.261 4.221 3.960 -0.000 0.000 0.174 210 G HA3 0.261 4.221 3.960 -0.000 0.000 0.174 210 G C 0.334 175.084 174.900 -0.250 0.000 1.002 210 G CA -0.030 44.908 45.100 -0.271 0.000 0.730 210 G HN 1.318 nan 8.290 nan 0.000 0.497 211 A N 0.274 123.016 122.820 -0.130 0.000 2.520 211 A HA 0.585 4.905 4.320 -0.000 0.000 0.245 211 A C 1.023 178.564 177.584 -0.073 0.000 1.072 211 A CA 1.073 53.051 52.037 -0.099 0.000 0.761 211 A CB 0.275 19.232 19.000 -0.071 0.000 1.004 211 A HN 0.458 nan 8.150 nan 0.000 0.499 212 Q N 0.422 120.186 119.800 -0.059 0.000 2.282 212 Q HA 0.446 4.786 4.340 -0.000 0.000 0.206 212 Q C 0.193 176.213 176.000 0.034 0.000 0.878 212 Q CA 0.703 56.502 55.803 -0.005 0.000 0.944 212 Q CB 0.579 29.313 28.738 -0.006 0.000 1.100 212 Q HN 0.923 nan 8.270 nan 0.000 0.509 213 A N 0.383 123.211 122.820 0.014 0.000 2.601 213 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 213 A C -1.952 175.640 177.584 0.014 0.000 1.075 213 A CA -0.668 51.382 52.037 0.022 0.000 0.671 213 A CB 1.104 20.186 19.000 0.138 0.000 1.277 213 A HN 0.134 nan 8.150 nan 0.000 0.417 214 L N 0.655 121.894 121.223 0.027 0.000 2.408 214 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 214 L C -0.416 176.520 176.870 0.110 0.000 0.986 214 L CA -0.430 54.448 54.840 0.064 0.000 0.820 214 L CB 2.287 44.374 42.059 0.047 0.000 1.303 214 L HN 0.889 nan 8.230 nan 0.000 0.411 215 Q N 2.624 122.516 119.800 0.153 0.000 2.340 215 Q HA 0.583 4.923 4.340 -0.000 0.000 0.268 215 Q C -1.784 174.290 176.000 0.122 0.000 1.031 215 Q CA -0.739 55.112 55.803 0.081 0.000 0.804 215 Q CB 2.413 31.124 28.738 -0.045 0.000 1.286 215 Q HN 0.525 nan 8.270 nan 0.000 0.448 216 L N 4.550 125.825 121.223 0.087 0.000 2.287 216 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 216 L C -1.625 175.299 176.870 0.090 0.000 1.022 216 L CA -0.021 54.931 54.840 0.186 0.000 0.814 216 L CB 0.801 42.991 42.059 0.217 0.000 1.217 216 L HN 0.645 nan 8.230 nan 0.000 0.420 217 F N 3.363 123.474 119.950 0.269 0.000 2.350 217 F HA 0.295 4.822 4.527 -0.000 0.000 0.365 217 F C 0.610 176.508 175.800 0.164 0.000 1.122 217 F CA -0.411 57.735 58.000 0.243 0.000 1.139 217 F CB 0.962 40.116 39.000 0.257 0.000 1.220 217 F HN 0.469 nan 8.300 nan 0.000 0.499 218 E N 1.619 121.962 120.200 0.239 0.000 2.127 218 E HA 0.181 4.531 4.350 -0.000 0.000 0.262 218 E C 0.605 177.303 176.600 0.162 0.000 1.144 218 E CA -0.013 56.519 56.400 0.219 0.000 1.144 218 E CB 0.079 29.919 29.700 0.233 0.000 1.297 218 E HN 0.494 nan 8.360 nan 0.000 0.469 219 S N 1.024 116.844 115.700 0.201 0.000 2.423 219 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 219 S C 0.768 175.617 174.600 0.414 0.000 1.014 219 S CA 0.774 59.117 58.200 0.237 0.000 0.965 219 S CB -0.226 63.147 63.200 0.288 0.000 0.785 219 S HN 0.635 nan 8.310 nan 0.000 0.495 220 H N -0.139 119.060 119.070 0.214 0.000 2.487 220 H HA 0.428 4.984 4.556 -0.000 0.000 0.290 220 H C 1.799 177.465 175.328 0.562 0.000 1.081 220 H CA -0.005 56.246 56.048 0.338 0.000 1.116 220 H CB 0.221 30.068 29.762 0.142 0.000 1.560 220 H HN 0.378 nan 8.280 nan 0.000 0.548 221 A N 0.740 123.867 122.820 0.511 0.000 1.940 221 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 221 A C 2.550 180.375 177.584 0.401 0.000 1.176 221 A CA 1.658 53.995 52.037 0.499 0.000 0.631 221 A CB -0.870 18.273 19.000 0.239 0.000 0.814 221 A HN 0.518 nan 8.150 nan 0.000 0.446 222 G N -1.881 107.024 108.800 0.175 0.000 2.534 222 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 222 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 222 G C 1.163 176.095 174.900 0.053 0.000 1.128 222 G CA 0.976 46.142 45.100 0.109 0.000 0.784 222 G HN 0.771 nan 8.290 nan 0.000 0.542 223 H N -0.488 118.720 119.070 0.230 0.000 2.524 223 H HA 0.202 4.758 4.556 -0.000 0.000 0.282 223 H C 2.366 177.772 175.328 0.129 0.000 1.016 223 H CA 0.461 56.614 56.048 0.174 0.000 1.270 223 H CB 0.189 30.080 29.762 0.216 0.000 1.394 223 H HN 0.270 nan 8.280 nan 0.000 0.568 224 L N -0.840 120.519 121.223 0.227 0.000 2.102 224 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 224 L C 1.054 177.836 176.870 -0.147 0.000 1.076 224 L CA 0.403 55.262 54.840 0.031 0.000 0.761 224 L CB -0.292 41.770 42.059 0.006 0.000 0.921 224 L HN 0.474 nan 8.230 nan 0.000 0.444 225 G N -0.364 108.147 108.800 -0.482 0.000 2.787 225 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.685 225 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.685 225 G C -2.302 172.137 174.900 -0.767 0.000 1.437 225 G CA -0.401 44.118 45.100 -0.969 0.000 0.872 225 G HN 0.020 nan 8.290 nan 0.000 0.566 226 P HA -0.073 nan 4.420 nan 0.000 0.215 226 P C 1.899 179.195 177.300 -0.008 0.000 1.157 226 P CA 1.856 64.817 63.100 -0.231 0.000 0.863 226 P CB 0.023 31.633 31.700 -0.150 0.000 0.787 227 Q N -0.736 119.041 119.800 -0.039 0.000 2.050 227 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 227 Q C 2.290 178.308 176.000 0.029 0.000 0.980 227 Q CA 1.210 57.020 55.803 0.012 0.000 0.840 227 Q CB -0.737 28.012 28.738 0.018 0.000 0.898 227 Q HN 0.217 nan 8.270 nan 0.000 0.424 228 L N -0.478 120.753 121.223 0.014 0.000 2.083 228 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 228 L C 2.272 179.172 176.870 0.051 0.000 1.083 228 L CA 0.917 55.772 54.840 0.023 0.000 0.752 228 L CB -0.348 41.638 42.059 -0.121 0.000 0.899 228 L HN 0.246 nan 8.230 nan 0.000 0.433 229 F N 1.294 121.210 119.950 -0.057 0.000 2.102 229 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 229 F C 2.376 178.198 175.800 0.037 0.000 1.105 229 F CA 1.597 59.606 58.000 0.015 0.000 1.239 229 F CB -0.187 38.950 39.000 0.227 0.000 0.991 229 F HN 0.118 nan 8.300 nan 0.000 0.474 230 N N 0.642 119.467 118.700 0.208 0.000 2.223 230 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 230 N C 1.635 177.100 175.510 -0.075 0.000 1.016 230 N CA 1.323 54.420 53.050 0.078 0.000 0.863 230 N CB -0.296 38.250 38.487 0.097 0.000 0.983 230 N HN 0.423 nan 8.380 nan 0.000 0.429 231 K N -0.973 119.350 120.400 -0.128 0.000 2.137 231 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 231 K C 0.934 177.294 176.600 -0.399 0.000 1.052 231 K CA 0.810 56.897 56.287 -0.335 0.000 0.961 231 K CB 0.104 32.270 32.500 -0.557 0.000 0.741 231 K HN 0.152 nan 8.250 nan 0.000 0.452 232 F N -1.195 118.724 119.950 -0.052 0.000 2.752 232 F HA 0.263 4.790 4.527 -0.000 0.000 0.310 232 F C 1.738 177.555 175.800 0.029 0.000 1.097 232 F CA -0.182 57.825 58.000 0.012 0.000 1.238 232 F CB 0.658 39.524 39.000 -0.223 0.000 1.061 232 F HN -0.070 nan 8.300 nan 0.000 0.591 233 A N -0.305 122.450 122.820 -0.107 0.000 1.969 233 A HA 0.144 4.464 4.320 -0.000 0.000 0.205 233 A C 1.692 179.091 177.584 -0.308 0.000 1.364 233 A CA 0.300 52.175 52.037 -0.270 0.000 0.756 233 A CB -0.839 17.683 19.000 -0.797 0.000 0.988 233 A HN 0.168 nan 8.150 nan 0.000 0.490 234 L N 0.920 121.799 121.223 -0.572 0.000 2.042 234 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 234 L C -1.011 175.791 176.870 -0.114 0.000 1.076 234 L CA 2.390 57.066 54.840 -0.273 0.000 0.749 234 L CB -1.050 40.944 42.059 -0.109 0.000 0.893 234 L HN 0.170 nan 8.230 nan 0.000 0.432 235 P HA -0.168 nan 4.420 nan 0.000 0.217 235 P C 0.992 178.092 177.300 -0.333 0.000 1.150 235 P CA 1.681 64.592 63.100 -0.315 0.000 0.832 235 P CB -0.145 31.238 31.700 -0.529 0.000 0.787 236 Y N -1.283 119.039 120.300 0.037 0.000 2.286 236 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 236 Y C 2.339 178.305 175.900 0.111 0.000 1.124 236 Y CA 0.490 58.639 58.100 0.081 0.000 1.178 236 Y CB -1.075 37.449 38.460 0.107 0.000 1.010 236 Y HN -0.154 nan 8.280 nan 0.000 0.536 237 I N 0.113 120.813 120.570 0.215 0.000 2.208 237 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 237 I C 2.352 178.657 176.117 0.314 0.000 1.097 237 I CA 1.528 62.976 61.300 0.245 0.000 1.363 237 I CB -0.329 37.761 38.000 0.150 0.000 1.051 237 I HN 0.183 nan 8.210 nan 0.000 0.413 238 R N 0.435 121.049 120.500 0.189 0.000 2.081 238 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 238 R C 1.953 178.304 176.300 0.084 0.000 1.131 238 R CA 1.605 57.790 56.100 0.142 0.000 0.960 238 R CB -0.348 29.988 30.300 0.060 0.000 0.856 238 R HN 0.344 nan 8.270 nan 0.000 0.436 239 D N 0.098 120.538 120.400 0.067 0.000 2.117 239 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 239 D C 1.970 178.323 176.300 0.088 0.000 0.987 239 D CA 0.970 55.006 54.000 0.059 0.000 0.829 239 D CB -0.194 40.647 40.800 0.068 0.000 0.961 239 D HN -0.008 nan 8.370 nan 0.000 0.460 240 V N 1.416 121.416 119.914 0.144 0.000 2.295 240 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 240 V C 2.521 178.647 176.094 0.054 0.000 1.049 240 V CA 1.931 64.315 62.300 0.140 0.000 1.024 240 V CB -0.775 31.181 31.823 0.222 0.000 0.648 240 V HN 0.194 nan 8.190 nan 0.000 0.447 241 A N -0.290 122.515 122.820 -0.024 0.000 1.898 241 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 241 A C 2.348 179.854 177.584 -0.130 0.000 1.181 241 A CA 2.118 54.004 52.037 -0.252 0.000 0.620 241 A CB -0.479 18.104 19.000 -0.695 0.000 0.819 241 A HN 0.544 nan 8.150 nan 0.000 0.442 242 K N -0.438 119.923 120.400 -0.065 0.000 2.026 242 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 242 K C 2.184 178.774 176.600 -0.016 0.000 1.048 242 K CA 1.740 58.006 56.287 -0.035 0.000 0.929 242 K CB -0.231 32.261 32.500 -0.013 0.000 0.713 242 K HN 0.619 nan 8.250 nan 0.000 0.439 243 Q N 0.066 119.868 119.800 0.004 0.000 2.123 243 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 243 Q C 2.167 178.174 176.000 0.012 0.000 0.966 243 Q CA 1.237 57.050 55.803 0.017 0.000 0.845 243 Q CB 0.143 28.904 28.738 0.039 0.000 0.907 243 Q HN 0.144 nan 8.270 nan 0.000 0.439 244 V N 1.498 121.416 119.914 0.006 0.000 2.295 244 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 244 V C 2.036 178.126 176.094 -0.008 0.000 1.049 244 V CA 1.877 64.177 62.300 0.000 0.000 1.024 244 V CB -0.402 31.417 31.823 -0.006 0.000 0.648 244 V HN 0.297 nan 8.190 nan 0.000 0.447 245 K N 0.084 120.472 120.400 -0.019 0.000 2.097 245 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 245 K C 2.274 178.875 176.600 0.001 0.000 1.049 245 K CA 1.396 57.679 56.287 -0.006 0.000 0.933 245 K CB -0.385 32.108 32.500 -0.012 0.000 0.717 245 K HN 0.487 nan 8.250 nan 0.000 0.442 246 A N 1.619 124.438 122.820 -0.001 0.000 1.873 246 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 246 A C 2.037 179.623 177.584 0.003 0.000 1.186 246 A CA 1.177 53.215 52.037 0.002 0.000 0.616 246 A CB -0.315 18.687 19.000 0.003 0.000 0.823 246 A HN 0.178 nan 8.150 nan 0.000 0.442 247 R N -0.636 119.867 120.500 0.005 0.000 2.092 247 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 247 R C 2.022 178.321 176.300 -0.001 0.000 1.119 247 R CA 1.202 57.304 56.100 0.004 0.000 0.970 247 R CB -0.478 29.827 30.300 0.007 0.000 0.864 247 R HN 0.500 nan 8.270 nan 0.000 0.440 248 L N 0.089 121.311 121.223 -0.001 0.000 2.056 248 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 248 L C 2.564 179.435 176.870 0.001 0.000 1.078 248 L CA 1.372 56.212 54.840 -0.001 0.000 0.749 248 L CB -0.307 41.755 42.059 0.005 0.000 0.901 248 L HN 0.128 nan 8.230 nan 0.000 0.433 249 R N 0.000 120.502 120.500 0.003 0.000 2.096 249 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 249 R C 2.119 178.418 176.300 -0.002 0.000 1.127 249 R CA 1.339 57.439 56.100 0.000 0.000 0.968 249 R CB -0.188 30.111 30.300 -0.000 0.000 0.861 249 R HN 0.430 nan 8.270 nan 0.000 0.440 250 E N 0.125 120.324 120.200 -0.001 0.000 2.204 250 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 250 E C 1.580 178.178 176.600 -0.003 0.000 0.989 250 E CA 0.955 57.354 56.400 -0.001 0.000 0.824 250 E CB 0.076 29.777 29.700 0.001 0.000 0.756 250 E HN 0.335 nan 8.360 nan 0.000 0.477 251 A N 0.144 122.961 122.820 -0.004 0.000 2.238 251 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 251 A C 1.670 179.250 177.584 -0.006 0.000 1.177 251 A CA 0.745 52.778 52.037 -0.006 0.000 0.804 251 A CB -0.166 18.827 19.000 -0.011 0.000 0.823 251 A HN 0.310 nan 8.150 nan 0.000 0.482 252 G N -1.469 107.329 108.800 -0.005 0.000 2.132 252 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 252 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 252 G C -0.045 174.854 174.900 -0.002 0.000 0.989 252 G CA 0.319 45.416 45.100 -0.004 0.000 0.676 252 G HN 0.431 nan 8.290 nan 0.000 0.522 253 L N 0.167 121.390 121.223 0.001 0.000 2.334 253 L HA 0.851 5.191 4.340 -0.000 0.000 0.270 253 L C 0.971 177.849 176.870 0.012 0.000 1.018 253 L CA -0.698 54.147 54.840 0.008 0.000 0.811 253 L CB 1.704 43.767 42.059 0.007 0.000 1.271 253 L HN 0.271 nan 8.230 nan 0.000 0.443 254 A N 1.957 124.790 122.820 0.021 0.000 2.351 254 A HA 0.625 4.945 4.320 -0.000 0.000 0.257 254 A C -2.285 175.334 177.584 0.059 0.000 1.087 254 A CA -1.144 50.909 52.037 0.027 0.000 0.798 254 A CB -0.411 18.606 19.000 0.028 0.000 1.033 254 A HN 0.473 nan 8.150 nan 0.000 0.488 255 P HA 0.358 nan 4.420 nan 0.000 0.272 255 P C -0.438 177.015 177.300 0.255 0.000 1.223 255 P CA -0.044 63.153 63.100 0.162 0.000 0.784 255 P CB 0.828 32.649 31.700 0.202 0.000 0.923 256 V N -1.607 118.425 119.914 0.197 0.000 2.919 256 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 256 V C -2.672 173.408 176.094 -0.023 0.000 1.077 256 V CA -3.153 59.251 62.300 0.172 0.000 0.977 256 V CB 1.331 33.188 31.823 0.058 0.000 1.039 256 V HN 0.337 nan 8.190 nan 0.000 0.441 257 P HA 0.355 nan 4.420 nan 0.000 0.271 257 P C -0.792 176.322 177.300 -0.310 0.000 1.216 257 P CA 0.097 62.741 63.100 -0.760 0.000 0.771 257 P CB 0.487 31.520 31.700 -1.113 0.000 0.864 258 M N 3.269 122.735 119.600 -0.223 0.000 2.364 258 M HA 0.476 4.956 4.480 -0.000 0.000 0.334 258 M C -0.127 176.263 176.300 0.149 0.000 1.107 258 M CA -0.657 54.638 55.300 -0.008 0.000 0.988 258 M CB 1.713 34.270 32.600 -0.072 0.000 1.673 258 M HN 0.162 nan 8.290 nan 0.000 0.441 259 I N 2.957 123.654 120.570 0.213 0.000 2.474 259 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 259 I C -0.967 175.202 176.117 0.087 0.000 1.005 259 I CA -0.788 60.600 61.300 0.147 0.000 1.113 259 I CB 2.126 40.182 38.000 0.094 0.000 1.289 259 I HN 0.518 nan 8.210 nan 0.000 0.436 260 I N 6.884 127.382 120.570 -0.121 0.000 2.362 260 I HA 0.435 4.604 4.170 -0.000 0.000 0.289 260 I C -1.528 174.570 176.117 -0.031 0.000 0.994 260 I CA -0.383 60.717 61.300 -0.333 0.000 1.158 260 I CB 0.999 38.481 38.000 -0.864 0.000 1.315 260 I HN 0.354 nan 8.210 nan 0.000 0.451 261 F N 8.577 128.430 119.950 -0.163 0.000 2.382 261 F HA 0.779 5.306 4.527 0.000 0.000 0.361 261 F C -0.538 175.272 175.800 0.018 0.000 1.109 261 F CA -1.378 56.577 58.000 -0.074 0.000 1.031 261 F CB 1.101 40.036 39.000 -0.109 0.000 1.234 261 F HN 0.545 nan 8.300 nan 0.000 0.445 262 A N 7.189 129.871 122.820 -0.230 0.000 2.394 262 A HA 0.342 4.662 4.320 -0.000 0.000 0.333 262 A C -0.107 177.183 177.584 -0.490 0.000 1.397 262 A CA -0.803 51.062 52.037 -0.287 0.000 0.884 262 A CB 0.121 19.032 19.000 -0.149 0.000 1.147 262 A HN 0.714 nan 8.150 nan 0.000 0.505 263 K N 2.289 122.275 120.400 -0.691 0.000 2.448 263 K HA 0.062 4.382 4.320 -0.000 0.000 0.278 263 K C -0.570 175.849 176.600 -0.301 0.000 1.009 263 K CA 0.271 56.219 56.287 -0.565 0.000 0.995 263 K CB 0.188 32.416 32.500 -0.453 0.000 0.917 263 K HN 0.721 nan 8.250 nan 0.000 0.481 264 D N 2.133 122.370 120.400 -0.271 0.000 2.945 264 D HA -0.151 4.489 4.640 -0.000 0.000 0.225 264 D C 0.310 176.495 176.300 -0.192 0.000 1.158 264 D CA 1.324 55.211 54.000 -0.188 0.000 0.805 264 D CB -1.164 39.534 40.800 -0.170 0.000 1.098 264 D HN 0.848 nan 8.370 nan 0.000 0.426 265 G N 0.257 108.825 108.800 -0.387 0.000 3.591 265 G HA2 0.016 3.976 3.960 -0.000 0.000 0.282 265 G HA3 0.016 3.976 3.960 -0.000 0.000 0.282 265 G C 1.346 175.698 174.900 -0.913 0.000 1.238 265 G CA 0.153 44.733 45.100 -0.866 0.000 0.993 265 G HN 0.551 nan 8.290 nan 0.000 0.542 266 H N 0.651 119.421 119.070 -0.500 0.000 2.394 266 H HA -0.236 4.320 4.556 -0.000 0.000 0.297 266 H C 1.875 177.028 175.328 -0.292 0.000 1.113 266 H CA 1.468 57.341 56.048 -0.291 0.000 1.277 266 H CB -0.811 28.870 29.762 -0.136 0.000 1.370 266 H HN 0.571 nan 8.280 nan 0.000 0.506 267 F N 0.653 120.044 119.950 -0.931 0.000 2.604 267 F HA 0.493 5.020 4.527 0.000 0.000 0.298 267 F C 2.178 177.737 175.800 -0.401 0.000 1.131 267 F CA 0.277 57.900 58.000 -0.627 0.000 1.457 267 F CB -0.203 38.387 39.000 -0.683 0.000 1.095 267 F HN 0.280 nan 8.300 nan 0.000 0.574 268 A N 0.286 122.590 122.820 -0.859 0.000 2.431 268 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 268 A C 1.821 179.213 177.584 -0.319 0.000 1.230 268 A CA -0.219 51.455 52.037 -0.604 0.000 0.928 268 A CB -0.706 17.548 19.000 -1.243 0.000 1.006 268 A HN 0.448 nan 8.150 nan 0.000 0.520 269 L N -0.595 120.471 121.223 -0.262 0.000 2.042 269 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 269 L C 2.514 179.354 176.870 -0.051 0.000 1.076 269 L CA 1.800 56.562 54.840 -0.130 0.000 0.749 269 L CB -0.332 41.677 42.059 -0.084 0.000 0.893 269 L HN 0.530 nan 8.230 nan 0.000 0.432 270 E N 0.104 120.283 120.200 -0.035 0.000 2.077 270 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 270 E C 2.061 178.675 176.600 0.024 0.000 0.989 270 E CA 1.353 57.755 56.400 0.004 0.000 0.800 270 E CB 0.109 29.815 29.700 0.010 0.000 0.746 270 E HN 0.504 nan 8.360 nan 0.000 0.452 271 E N 0.110 120.327 120.200 0.027 0.000 2.106 271 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 271 E C 2.182 178.835 176.600 0.088 0.000 0.984 271 E CA 0.585 57.028 56.400 0.071 0.000 0.806 271 E CB 0.054 29.824 29.700 0.116 0.000 0.750 271 E HN 0.268 nan 8.360 nan 0.000 0.458 272 L N 0.376 121.635 121.223 0.059 0.000 2.201 272 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 272 L C 2.393 179.314 176.870 0.086 0.000 1.105 272 L CA 0.654 55.535 54.840 0.069 0.000 0.775 272 L CB -0.272 41.787 42.059 -0.000 0.000 0.913 272 L HN 0.122 nan 8.230 nan 0.000 0.440 273 A N -0.747 122.113 122.820 0.067 0.000 2.168 273 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 273 A C 1.921 179.559 177.584 0.091 0.000 1.152 273 A CA 0.981 53.065 52.037 0.078 0.000 0.716 273 A CB -0.203 18.832 19.000 0.058 0.000 0.794 273 A HN 0.511 nan 8.150 nan 0.000 0.465 274 Q N -1.391 118.465 119.800 0.093 0.000 2.219 274 Q HA 0.372 4.712 4.340 -0.000 0.000 0.209 274 Q C 1.230 177.295 176.000 0.109 0.000 0.854 274 Q CA 0.339 56.194 55.803 0.086 0.000 0.960 274 Q CB 0.509 29.286 28.738 0.066 0.000 1.116 274 Q HN 0.559 nan 8.270 nan 0.000 0.500 275 A N 0.129 123.051 122.820 0.170 0.000 2.308 275 A HA 0.434 4.754 4.320 -0.000 0.000 0.217 275 A C 1.296 179.014 177.584 0.224 0.000 1.216 275 A CA 0.560 52.731 52.037 0.224 0.000 0.864 275 A CB -0.034 19.146 19.000 0.300 0.000 0.902 275 A HN 0.367 nan 8.150 nan 0.000 0.499 276 G N -1.791 107.094 108.800 0.142 0.000 2.132 276 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.228 276 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.228 276 G C -0.321 174.472 174.900 -0.177 0.000 1.000 276 G CA 0.122 45.213 45.100 -0.014 0.000 0.693 276 G HN 0.395 nan 8.290 nan 0.000 0.515 277 Y N -0.300 120.016 120.300 0.027 0.000 2.360 277 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 277 Y C 1.355 177.240 175.900 -0.024 0.000 1.039 277 Y CA -0.827 57.273 58.100 -0.000 0.000 1.109 277 Y CB 1.527 39.997 38.460 0.017 0.000 1.201 277 Y HN 0.062 nan 8.280 nan 0.000 0.458 278 E N 1.073 121.286 120.200 0.023 0.000 2.150 278 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 278 E C -0.443 176.141 176.600 -0.026 0.000 0.985 278 E CA 0.835 57.197 56.400 -0.063 0.000 0.814 278 E CB 0.156 29.664 29.700 -0.321 0.000 0.752 278 E HN 0.286 nan 8.360 nan 0.000 0.466 279 V N 0.382 120.304 119.914 0.013 0.000 2.709 279 V HA 0.339 4.459 4.120 -0.000 0.000 0.308 279 V C -0.697 175.433 176.094 0.059 0.000 1.062 279 V CA -0.992 61.314 62.300 0.009 0.000 0.901 279 V CB 2.357 34.154 31.823 -0.044 0.000 1.003 279 V HN -0.267 nan 8.190 nan 0.000 0.425 280 V N 3.150 123.099 119.914 0.059 0.000 2.384 280 V HA 0.693 4.813 4.120 -0.000 0.000 0.287 280 V C 0.731 176.877 176.094 0.087 0.000 1.020 280 V CA -0.303 62.035 62.300 0.063 0.000 0.850 280 V CB 1.647 33.507 31.823 0.062 0.000 0.987 280 V HN 0.994 nan 8.190 nan 0.000 0.436 281 G N 4.892 113.764 108.800 0.120 0.000 2.395 281 G HA2 0.671 4.631 3.960 -0.000 0.000 0.283 281 G HA3 0.671 4.631 3.960 -0.000 0.000 0.283 281 G C -0.897 174.182 174.900 0.299 0.000 1.178 281 G CA -0.445 44.727 45.100 0.120 0.000 0.837 281 G HN 0.583 nan 8.290 nan 0.000 0.518 282 L N 1.258 122.611 121.223 0.217 0.000 2.362 282 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 282 L C -0.321 176.760 176.870 0.352 0.000 1.002 282 L CA -1.183 53.829 54.840 0.286 0.000 0.818 282 L CB 2.328 44.536 42.059 0.248 0.000 1.298 282 L HN 0.755 nan 8.230 nan 0.000 0.420 283 D N -0.548 120.048 120.400 0.325 0.000 2.411 283 D HA 0.026 4.666 4.640 -0.000 0.000 0.251 283 D C 0.705 177.075 176.300 0.118 0.000 1.201 283 D CA -0.551 53.580 54.000 0.219 0.000 0.996 283 D CB 0.580 41.323 40.800 -0.095 0.000 1.101 283 D HN 0.605 nan 8.370 nan 0.000 0.504 284 W N -0.658 120.693 121.300 0.085 0.000 2.937 284 W HA 0.054 4.714 4.660 0.000 0.000 0.245 284 W C 1.356 177.887 176.519 0.020 0.000 1.306 284 W CA 0.576 57.948 57.345 0.045 0.000 1.470 284 W CB -0.938 28.529 29.460 0.011 0.000 1.132 284 W HN 0.407 nan 8.180 nan 0.000 0.675 285 T N -1.718 112.528 114.554 -0.513 0.000 3.088 285 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 285 T C 0.475 175.069 174.700 -0.177 0.000 1.122 285 T CA 0.150 62.032 62.100 -0.363 0.000 1.095 285 T CB -0.611 67.971 68.868 -0.478 0.000 0.930 285 T HN -0.073 nan 8.240 nan 0.000 0.508 286 V N 2.379 122.226 119.914 -0.112 0.000 2.407 286 V HA 0.683 4.803 4.120 -0.000 0.000 0.278 286 V C 0.748 176.805 176.094 -0.062 0.000 1.037 286 V CA -1.421 60.838 62.300 -0.069 0.000 0.900 286 V CB 0.512 32.318 31.823 -0.027 0.000 0.983 286 V HN 0.600 nan 8.190 nan 0.000 0.459 287 A N 6.935 129.704 122.820 -0.086 0.000 2.488 287 A HA 0.432 4.752 4.320 -0.000 0.000 0.249 287 A C -1.169 176.285 177.584 -0.218 0.000 1.083 287 A CA -0.943 51.018 52.037 -0.126 0.000 0.768 287 A CB 0.074 19.010 19.000 -0.106 0.000 1.017 287 A HN 0.722 nan 8.150 nan 0.000 0.496 288 P HA -0.204 nan 4.420 nan 0.000 0.216 288 P C 1.155 178.177 177.300 -0.464 0.000 1.154 288 P CA 1.649 64.276 63.100 -0.789 0.000 0.865 288 P CB 0.133 30.870 31.700 -1.605 0.000 0.789 289 K N -0.289 119.921 120.400 -0.316 0.000 2.097 289 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 289 K C 2.024 178.556 176.600 -0.113 0.000 1.050 289 K CA 1.211 57.390 56.287 -0.181 0.000 0.938 289 K CB -0.212 32.208 32.500 -0.133 0.000 0.718 289 K HN 0.180 nan 8.250 nan 0.000 0.442 290 K N 0.522 120.859 120.400 -0.105 0.000 2.057 290 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 290 K C 2.252 178.826 176.600 -0.043 0.000 1.050 290 K CA 1.124 57.374 56.287 -0.062 0.000 0.935 290 K CB -0.118 32.349 32.500 -0.055 0.000 0.715 290 K HN 0.102 nan 8.250 nan 0.000 0.439 291 A N 1.649 124.436 122.820 -0.055 0.000 1.902 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.131 179.724 177.584 0.016 0.000 1.181 291 A CA 1.650 53.683 52.037 -0.006 0.000 0.623 291 A CB -0.428 18.588 19.000 0.027 0.000 0.818 291 A HN 0.124 nan 8.150 nan 0.000 0.443 292 R N 0.228 120.728 120.500 0.001 0.000 2.091 292 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 292 R C 1.976 178.287 176.300 0.019 0.000 1.136 292 R CA 2.075 58.192 56.100 0.028 0.000 0.959 292 R CB -0.548 29.759 30.300 0.011 0.000 0.856 292 R HN 0.720 nan 8.270 nan 0.000 0.437 293 E N -0.951 119.249 120.200 -0.000 0.000 2.058 293 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 293 E C 2.125 178.730 176.600 0.010 0.000 0.997 293 E CA 1.635 58.036 56.400 0.003 0.000 0.801 293 E CB -0.183 29.512 29.700 -0.007 0.000 0.746 293 E HN 0.393 nan 8.360 nan 0.000 0.450 294 C N 0.063 119.368 119.300 0.009 0.000 2.453 294 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 294 C C 2.837 177.838 174.990 0.018 0.000 1.262 294 C CA 0.846 59.870 59.018 0.010 0.000 1.718 294 C CB -0.797 26.944 27.740 0.002 0.000 2.031 294 C HN 0.443 nan 8.230 nan 0.000 0.480 295 V N -0.378 119.553 119.914 0.028 0.000 3.129 295 V HA 0.466 4.586 4.120 -0.000 0.000 0.259 295 V C 1.136 177.256 176.094 0.043 0.000 1.116 295 V CA 0.954 63.278 62.300 0.040 0.000 1.127 295 V CB -1.477 30.380 31.823 0.056 0.000 0.742 295 V HN 0.855 nan 8.190 nan 0.000 0.474 296 G N 1.473 110.297 108.800 0.039 0.000 2.681 296 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 296 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 296 G C 0.116 175.045 174.900 0.048 0.000 1.353 296 G CA 0.159 45.282 45.100 0.039 0.000 0.872 296 G HN 0.547 nan 8.290 nan 0.000 0.557 297 K N -0.721 119.704 120.400 0.043 0.000 2.358 297 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 297 K C 1.405 178.034 176.600 0.049 0.000 1.025 297 K CA 0.963 57.278 56.287 0.046 0.000 1.104 297 K CB 0.567 33.085 32.500 0.030 0.000 0.855 297 K HN 0.343 nan 8.250 nan 0.000 0.531 298 T N 1.164 115.748 114.554 0.050 0.000 3.092 298 T HA 0.097 4.447 4.350 -0.000 0.000 0.258 298 T C 0.321 175.060 174.700 0.064 0.000 1.031 298 T CA -0.279 61.853 62.100 0.053 0.000 0.925 298 T CB 0.253 69.149 68.868 0.048 0.000 1.036 298 T HN 0.113 nan 8.240 nan 0.000 0.544 299 V N -1.632 118.322 119.914 0.068 0.000 3.001 299 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 299 V C -0.349 175.788 176.094 0.072 0.000 1.099 299 V CA -0.846 61.495 62.300 0.068 0.000 0.989 299 V CB 1.739 33.605 31.823 0.073 0.000 1.040 299 V HN -0.059 nan 8.190 nan 0.000 0.434 300 T N 3.923 118.507 114.554 0.050 0.000 2.856 300 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 300 T C -0.181 174.560 174.700 0.068 0.000 0.980 300 T CA -0.100 62.029 62.100 0.049 0.000 1.091 300 T CB 0.674 69.528 68.868 -0.022 0.000 0.936 300 T HN 0.598 nan 8.240 nan 0.000 0.503 301 L N 3.047 124.343 121.223 0.121 0.000 2.343 301 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 301 L C 0.202 177.112 176.870 0.066 0.000 1.056 301 L CA -0.655 54.274 54.840 0.147 0.000 0.804 301 L CB 1.497 43.731 42.059 0.293 0.000 1.203 301 L HN 0.555 nan 8.230 nan 0.000 0.440 302 Q N 1.590 121.399 119.800 0.016 0.000 2.356 302 Q HA 0.689 5.029 4.340 -0.000 0.000 0.270 302 Q C -0.531 175.411 176.000 -0.096 0.000 1.058 302 Q CA -0.125 55.617 55.803 -0.103 0.000 0.802 302 Q CB 2.427 31.129 28.738 -0.060 0.000 1.303 302 Q HN 0.819 nan 8.270 nan 0.000 0.444 303 G N 2.405 111.109 108.800 -0.160 0.000 2.278 303 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.265 303 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.265 303 G C -1.258 173.701 174.900 0.098 0.000 1.329 303 G CA -0.052 45.020 45.100 -0.046 0.000 1.017 303 G HN 0.837 nan 8.290 nan 0.000 0.472 304 N N -0.570 118.311 118.700 0.301 0.000 2.475 304 N HA 0.282 5.022 4.740 -0.000 0.000 0.272 304 N C -0.162 175.483 175.510 0.225 0.000 1.482 304 N CA -0.249 52.957 53.050 0.260 0.000 0.863 304 N CB 0.364 39.076 38.487 0.375 0.000 1.400 304 N HN 0.778 nan 8.380 nan 0.000 0.489 305 L N 1.864 123.154 121.223 0.112 0.000 2.499 305 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 305 L C 0.300 177.085 176.870 -0.141 0.000 1.195 305 L CA 0.195 55.033 54.840 -0.003 0.000 0.882 305 L CB 0.201 42.189 42.059 -0.118 0.000 1.133 305 L HN 0.166 nan 8.230 nan 0.000 0.483 306 D N 7.465 127.763 120.400 -0.171 0.000 2.570 306 D HA -0.040 4.600 4.640 -0.000 0.000 0.243 306 D C -1.614 174.285 176.300 -0.669 0.000 1.171 306 D CA -1.157 52.476 54.000 -0.611 0.000 0.879 306 D CB 1.013 41.448 40.800 -0.609 0.000 1.143 306 D HN 0.380 nan 8.370 nan 0.000 0.511 307 P HA -0.136 nan 4.420 nan 0.000 0.218 307 P C 1.361 178.114 177.300 -0.912 0.000 1.148 307 P CA 0.679 63.254 63.100 -0.875 0.000 0.822 307 P CB 0.010 31.072 31.700 -1.064 0.000 0.784 308 C N -0.403 118.404 119.300 -0.821 0.000 2.419 308 C HA 0.067 4.527 4.460 -0.000 0.000 0.283 308 C C 2.929 177.674 174.990 -0.408 0.000 1.373 308 C CA 0.787 59.443 59.018 -0.602 0.000 1.781 308 C CB -1.919 25.700 27.740 -0.201 0.000 1.886 308 C HN 0.250 nan 8.230 nan 0.000 0.520 309 A N 0.528 123.119 122.820 -0.382 0.000 2.076 309 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 309 A C 1.939 179.397 177.584 -0.211 0.000 1.160 309 A CA 1.265 53.165 52.037 -0.229 0.000 0.653 309 A CB -0.530 18.343 19.000 -0.212 0.000 0.801 309 A HN 0.675 nan 8.150 nan 0.000 0.455 310 L N -1.804 119.194 121.223 -0.376 0.000 2.622 310 L HA -0.093 4.247 4.340 -0.000 0.000 0.233 310 L C 1.753 178.558 176.870 -0.108 0.000 1.156 310 L CA 0.516 55.196 54.840 -0.266 0.000 0.866 310 L CB -0.519 41.283 42.059 -0.428 0.000 0.980 310 L HN 0.534 nan 8.230 nan 0.000 0.448 311 Y N 0.348 120.605 120.300 -0.072 0.000 2.516 311 Y HA 0.087 4.637 4.550 -0.000 0.000 0.291 311 Y C 1.864 177.789 175.900 0.041 0.000 1.131 311 Y CA -0.451 57.618 58.100 -0.051 0.000 1.281 311 Y CB -0.004 38.414 38.460 -0.070 0.000 1.013 311 Y HN 0.174 nan 8.280 nan 0.000 0.554 312 A N 0.626 123.563 122.820 0.195 0.000 2.327 312 A HA 0.293 4.613 4.320 -0.000 0.000 0.255 312 A C 0.618 178.312 177.584 0.184 0.000 1.099 312 A CA -0.141 51.980 52.037 0.139 0.000 0.801 312 A CB -0.069 18.965 19.000 0.055 0.000 1.062 312 A HN 0.299 nan 8.150 nan 0.000 0.496 313 S N -0.494 115.264 115.700 0.096 0.000 2.584 313 S HA 0.090 4.560 4.470 -0.000 0.000 0.270 313 S C 0.673 175.186 174.600 -0.144 0.000 1.346 313 S CA 0.443 58.661 58.200 0.031 0.000 1.018 313 S CB 0.361 63.572 63.200 0.019 0.000 0.899 313 S HN 0.686 nan 8.310 nan 0.000 0.542 314 E N 0.760 120.778 120.200 -0.303 0.000 2.097 314 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 314 E C 1.952 178.477 176.600 -0.126 0.000 1.000 314 E CA 1.624 57.856 56.400 -0.280 0.000 0.804 314 E CB -0.204 29.340 29.700 -0.260 0.000 0.740 314 E HN 0.923 nan 8.360 nan 0.000 0.454 315 E N 1.099 121.251 120.200 -0.079 0.000 2.085 315 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 315 E C 1.848 178.424 176.600 -0.038 0.000 0.994 315 E CA 1.372 57.745 56.400 -0.046 0.000 0.801 315 E CB 0.085 29.768 29.700 -0.027 0.000 0.743 315 E HN 0.236 nan 8.360 nan 0.000 0.453 316 E N 0.266 120.446 120.200 -0.034 0.000 2.077 316 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 316 E C 2.160 178.744 176.600 -0.027 0.000 0.989 316 E CA 1.348 57.734 56.400 -0.022 0.000 0.800 316 E CB -0.083 29.613 29.700 -0.007 0.000 0.746 316 E HN 0.367 nan 8.360 nan 0.000 0.452 317 I N 0.645 121.193 120.570 -0.037 0.000 2.208 317 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 317 I C 2.497 178.608 176.117 -0.010 0.000 1.097 317 I CA 1.293 62.580 61.300 -0.023 0.000 1.363 317 I CB -0.610 37.367 38.000 -0.040 0.000 1.051 317 I HN 0.212 nan 8.210 nan 0.000 0.413 318 G N 0.015 108.796 108.800 -0.032 0.000 2.440 318 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 318 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 318 G C 1.580 176.447 174.900 -0.055 0.000 1.154 318 G CA 0.460 45.537 45.100 -0.039 0.000 0.767 318 G HN 0.298 nan 8.290 nan 0.000 0.552 319 Q N 0.008 119.778 119.800 -0.049 0.000 2.123 319 Q HA 0.130 4.470 4.340 -0.000 0.000 0.199 319 Q C 2.766 178.732 176.000 -0.057 0.000 0.966 319 Q CA 0.528 56.295 55.803 -0.060 0.000 0.845 319 Q CB -0.354 28.360 28.738 -0.040 0.000 0.907 319 Q HN 0.505 nan 8.270 nan 0.000 0.439 320 L N -0.285 120.921 121.223 -0.029 0.000 2.093 320 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 320 L C 2.364 179.241 176.870 0.011 0.000 1.085 320 L CA 0.592 55.426 54.840 -0.010 0.000 0.755 320 L CB -0.431 41.626 42.059 -0.002 0.000 0.904 320 L HN 0.008 nan 8.230 nan 0.000 0.435 321 V N 0.212 120.138 119.914 0.020 0.000 2.343 321 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 321 V C 2.575 178.636 176.094 -0.055 0.000 1.051 321 V CA 1.967 64.291 62.300 0.040 0.000 1.036 321 V CB -0.514 31.323 31.823 0.024 0.000 0.654 321 V HN 0.452 nan 8.190 nan 0.000 0.451 322 K N 0.012 120.291 120.400 -0.202 0.000 2.044 322 K HA -0.331 3.989 4.320 -0.000 0.000 0.210 322 K C 2.266 178.708 176.600 -0.263 0.000 1.049 322 K CA 2.324 58.308 56.287 -0.505 0.000 0.927 322 K CB -0.202 31.983 32.500 -0.524 0.000 0.713 322 K HN 0.410 nan 8.250 nan 0.000 0.443 323 Q N 0.725 120.451 119.800 -0.124 0.000 2.084 323 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 323 Q C 2.051 178.042 176.000 -0.016 0.000 0.978 323 Q CA 2.062 57.830 55.803 -0.059 0.000 0.844 323 Q CB -0.207 28.507 28.738 -0.040 0.000 0.898 323 Q HN 0.476 nan 8.270 nan 0.000 0.426 324 M N -0.903 118.717 119.600 0.034 0.000 2.086 324 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 324 M C 1.291 177.697 176.300 0.177 0.000 1.067 324 M CA 1.404 56.778 55.300 0.123 0.000 1.116 324 M CB -0.075 32.667 32.600 0.236 0.000 1.348 324 M HN 0.357 nan 8.290 nan 0.000 0.407 325 L N 0.802 122.131 121.223 0.177 0.000 2.083 325 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 325 L C 1.968 178.920 176.870 0.137 0.000 1.083 325 L CA 1.726 56.693 54.840 0.212 0.000 0.752 325 L CB -1.130 41.122 42.059 0.321 0.000 0.899 325 L HN 0.309 nan 8.230 nan 0.000 0.433 326 D N -0.500 119.963 120.400 0.105 0.000 2.144 326 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 326 D C 1.742 178.040 176.300 -0.003 0.000 0.984 326 D CA 1.114 55.158 54.000 0.073 0.000 0.834 326 D CB -0.047 40.785 40.800 0.054 0.000 0.955 326 D HN 0.304 nan 8.370 nan 0.000 0.465 327 D N -0.829 119.533 120.400 -0.063 0.000 2.149 327 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 327 D C 1.826 177.974 176.300 -0.253 0.000 0.972 327 D CA 0.432 54.328 54.000 -0.173 0.000 0.835 327 D CB -0.284 40.362 40.800 -0.257 0.000 0.966 327 D HN 0.229 nan 8.370 nan 0.000 0.476 328 F N 0.395 120.193 119.950 -0.253 0.000 2.293 328 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 328 F C 1.687 177.331 175.800 -0.260 0.000 1.089 328 F CA 0.805 58.563 58.000 -0.403 0.000 1.377 328 F CB 0.064 38.416 39.000 -1.079 0.000 1.051 328 F HN -0.001 nan 8.300 nan 0.000 0.511 329 G N 0.356 109.157 108.800 0.001 0.000 2.814 329 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.677 329 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.677 329 G C -2.143 172.752 174.900 -0.008 0.000 1.429 329 G CA -0.419 44.681 45.100 0.001 0.000 0.868 329 G HN 0.066 nan 8.290 nan 0.000 0.553 330 P HA 0.042 nan 4.420 nan 0.000 0.227 330 P C 0.421 177.621 177.300 -0.166 0.000 1.161 330 P CA 0.967 63.964 63.100 -0.173 0.000 0.788 330 P CB 0.102 31.602 31.700 -0.334 0.000 0.822 331 H N 0.688 119.821 119.070 0.106 0.000 2.481 331 H HA 0.325 4.881 4.556 -0.000 0.000 0.339 331 H C 0.636 176.037 175.328 0.121 0.000 1.131 331 H CA -0.444 55.658 56.048 0.090 0.000 1.301 331 H CB 0.619 30.420 29.762 0.065 0.000 1.476 331 H HN -0.052 nan 8.280 nan 0.000 0.529 332 R N 0.301 120.931 120.500 0.217 0.000 3.264 332 R HA -0.248 4.092 4.340 -0.000 0.000 0.251 332 R C -1.280 175.135 176.300 0.192 0.000 0.971 332 R CA 0.546 56.739 56.100 0.156 0.000 0.658 332 R CB -1.706 28.683 30.300 0.148 0.000 1.095 332 R HN 0.508 nan 8.270 nan 0.000 0.443 333 Y N -0.056 120.226 120.300 -0.029 0.000 2.441 333 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 333 Y C -1.028 174.795 175.900 -0.128 0.000 1.061 333 Y CA -1.607 56.424 58.100 -0.115 0.000 1.032 333 Y CB 1.315 39.703 38.460 -0.120 0.000 1.266 333 Y HN 0.112 nan 8.280 nan 0.000 0.441 334 I N 5.733 125.925 120.570 -0.629 0.000 2.389 334 I HA 0.665 4.835 4.170 -0.000 0.000 0.288 334 I C -0.078 175.465 176.117 -0.957 0.000 0.999 334 I CA -1.014 59.930 61.300 -0.594 0.000 1.129 334 I CB 1.721 39.636 38.000 -0.141 0.000 1.288 334 I HN 0.824 nan 8.210 nan 0.000 0.444 335 A N 5.512 127.794 122.820 -0.897 0.000 2.388 335 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 335 A C -0.344 177.071 177.584 -0.283 0.000 1.095 335 A CA 0.114 51.782 52.037 -0.614 0.000 0.791 335 A CB 0.431 19.201 19.000 -0.382 0.000 1.029 335 A HN 0.906 nan 8.150 nan 0.000 0.489 336 N N 0.069 118.680 118.700 -0.148 0.000 3.179 336 N HA 0.465 5.205 4.740 -0.000 0.000 0.250 336 N C -1.102 174.319 175.510 -0.148 0.000 1.507 336 N CA -0.897 52.013 53.050 -0.233 0.000 0.883 336 N CB 0.607 38.732 38.487 -0.603 0.000 1.435 336 N HN 0.557 nan 8.380 nan 0.000 0.532 337 L N -0.071 120.935 121.223 -0.363 0.000 2.475 337 L HA 0.357 4.697 4.340 -0.000 0.000 0.253 337 L C 1.656 178.412 176.870 -0.190 0.000 1.198 337 L CA -0.113 54.507 54.840 -0.367 0.000 0.814 337 L CB 0.370 42.124 42.059 -0.509 0.000 1.134 337 L HN 0.855 nan 8.230 nan 0.000 0.478 338 G N -1.813 106.993 108.800 0.009 0.000 2.920 338 G HA2 0.029 3.989 3.960 -0.000 0.000 0.208 338 G HA3 0.029 3.989 3.960 -0.000 0.000 0.208 338 G C 0.346 175.557 174.900 0.519 0.000 1.159 338 G CA 0.292 45.570 45.100 0.298 0.000 0.784 338 G HN 0.709 nan 8.290 nan 0.000 0.535 339 H N -2.445 116.711 119.070 0.143 0.000 2.887 339 H HA 0.362 4.918 4.556 0.000 0.000 0.290 339 H C -0.147 175.171 175.328 -0.018 0.000 1.429 339 H CA -0.677 55.511 56.048 0.234 0.000 1.137 339 H CB 0.976 31.020 29.762 0.471 0.000 1.824 339 H HN 0.137 nan 8.280 nan 0.000 0.520 340 G N 1.120 109.738 108.800 -0.302 0.000 2.544 340 G HA2 0.329 4.289 3.960 -0.000 0.000 0.242 340 G HA3 0.329 4.289 3.960 -0.000 0.000 0.242 340 G C -0.096 174.651 174.900 -0.255 0.000 1.247 340 G CA -0.545 44.391 45.100 -0.272 0.000 0.840 340 G HN 0.425 nan 8.290 nan 0.000 0.578 341 L N 0.778 121.806 121.223 -0.325 0.000 2.525 341 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 341 L C 0.175 176.978 176.870 -0.112 0.000 1.218 341 L CA 0.141 54.728 54.840 -0.421 0.000 0.878 341 L CB 0.173 41.873 42.059 -0.599 0.000 1.127 341 L HN 0.477 nan 8.230 nan 0.000 0.492 342 Y N 3.101 123.248 120.300 -0.256 0.000 2.307 342 Y HA 0.141 4.691 4.550 -0.000 0.000 0.324 342 Y C -1.187 174.682 175.900 -0.051 0.000 1.238 342 Y CA -2.191 55.836 58.100 -0.122 0.000 1.280 342 Y CB 0.566 38.978 38.460 -0.080 0.000 1.248 342 Y HN 0.514 nan 8.280 nan 0.000 0.508 343 P HA -0.172 nan 4.420 nan 0.000 0.221 343 P C 0.376 177.767 177.300 0.152 0.000 1.145 343 P CA 1.525 64.703 63.100 0.130 0.000 0.795 343 P CB 0.059 31.802 31.700 0.073 0.000 0.775 344 D N -2.360 118.145 120.400 0.175 0.000 2.342 344 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 344 D C 0.511 176.930 176.300 0.199 0.000 1.101 344 D CA 0.015 54.119 54.000 0.173 0.000 0.837 344 D CB -0.672 40.223 40.800 0.158 0.000 0.938 344 D HN 0.145 nan 8.370 nan 0.000 0.508 345 M N 0.481 120.168 119.600 0.144 0.000 2.255 345 M HA 0.139 4.619 4.480 -0.000 0.000 0.336 345 M C 0.097 176.444 176.300 0.080 0.000 1.135 345 M CA -0.445 54.867 55.300 0.020 0.000 1.145 345 M CB 1.021 33.475 32.600 -0.244 0.000 1.473 345 M HN -0.197 nan 8.290 nan 0.000 0.462 346 D N 2.795 123.188 120.400 -0.012 0.000 2.295 346 D HA 0.205 4.845 4.640 -0.000 0.000 0.248 346 D C -1.886 174.525 176.300 0.184 0.000 1.154 346 D CA -1.993 52.029 54.000 0.037 0.000 0.857 346 D CB 1.462 42.149 40.800 -0.189 0.000 1.117 346 D HN 0.189 nan 8.370 nan 0.000 0.468 347 P HA -0.154 nan 4.420 nan 0.000 0.217 347 P C 0.957 178.528 177.300 0.453 0.000 1.148 347 P CA 0.967 64.371 63.100 0.507 0.000 0.828 347 P CB 0.401 32.346 31.700 0.409 0.000 0.783 348 E N -1.298 119.104 120.200 0.336 0.000 2.153 348 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 348 E C 2.029 178.789 176.600 0.265 0.000 0.988 348 E CA 1.157 57.743 56.400 0.311 0.000 0.811 348 E CB -0.890 28.971 29.700 0.267 0.000 0.746 348 E HN 0.571 nan 8.360 nan 0.000 0.466 349 H N -0.287 118.816 119.070 0.055 0.000 2.428 349 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 349 H C 2.181 177.455 175.328 -0.091 0.000 1.062 349 H CA 0.765 56.803 56.048 -0.017 0.000 1.350 349 H CB 0.471 30.207 29.762 -0.042 0.000 1.403 349 H HN -0.025 nan 8.280 nan 0.000 0.533 350 V N 0.460 120.355 119.914 -0.032 0.000 2.343 350 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 350 V C 2.738 178.582 176.094 -0.416 0.000 1.051 350 V CA 1.782 63.898 62.300 -0.307 0.000 1.036 350 V CB -0.900 30.631 31.823 -0.488 0.000 0.654 350 V HN 0.538 nan 8.190 nan 0.000 0.451 351 G N -0.284 108.340 108.800 -0.294 0.000 2.418 351 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 351 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 351 G C 1.771 176.654 174.900 -0.029 0.000 1.158 351 G CA 1.055 46.120 45.100 -0.059 0.000 0.771 351 G HN 0.606 nan 8.290 nan 0.000 0.545 352 A N 0.417 123.226 122.820 -0.019 0.000 1.933 352 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 352 A C 2.154 179.713 177.584 -0.041 0.000 1.175 352 A CA 1.644 53.657 52.037 -0.041 0.000 0.628 352 A CB -0.548 18.396 19.000 -0.094 0.000 0.814 352 A HN 0.434 nan 8.150 nan 0.000 0.444 353 F N 0.820 120.656 119.950 -0.190 0.000 2.102 353 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 353 F C 2.216 177.887 175.800 -0.214 0.000 1.105 353 F CA 1.996 59.875 58.000 -0.201 0.000 1.239 353 F CB -0.534 38.316 39.000 -0.250 0.000 0.991 353 F HN 0.023 nan 8.300 nan 0.000 0.474 354 V N 0.674 120.359 119.914 -0.381 0.000 2.295 354 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 354 V C 2.137 177.932 176.094 -0.498 0.000 1.049 354 V CA 2.285 64.269 62.300 -0.527 0.000 1.024 354 V CB -0.757 30.890 31.823 -0.294 0.000 0.648 354 V HN 0.281 nan 8.190 nan 0.000 0.447 355 D N 0.304 120.566 120.400 -0.231 0.000 2.144 355 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 355 D C 2.168 178.404 176.300 -0.106 0.000 0.984 355 D CA 1.586 55.529 54.000 -0.096 0.000 0.834 355 D CB -0.266 40.525 40.800 -0.016 0.000 0.955 355 D HN 0.452 nan 8.370 nan 0.000 0.465 356 A N 0.368 123.094 122.820 -0.157 0.000 1.929 356 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 356 A C 2.473 179.993 177.584 -0.106 0.000 1.176 356 A CA 0.730 52.707 52.037 -0.101 0.000 0.628 356 A CB -0.528 18.418 19.000 -0.090 0.000 0.816 356 A HN 0.123 nan 8.150 nan 0.000 0.444 357 V N -0.277 119.463 119.914 -0.289 0.000 2.295 357 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 357 V C 2.300 178.390 176.094 -0.005 0.000 1.049 357 V CA 2.376 64.543 62.300 -0.221 0.000 1.024 357 V CB -1.119 30.418 31.823 -0.477 0.000 0.648 357 V HN 0.737 nan 8.190 nan 0.000 0.447 358 H N -0.219 118.812 119.070 -0.064 0.000 2.321 358 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 358 H C 2.438 177.746 175.328 -0.034 0.000 1.087 358 H CA 1.774 57.792 56.048 -0.051 0.000 1.319 358 H CB 0.077 29.756 29.762 -0.139 0.000 1.379 358 H HN 0.345 nan 8.280 nan 0.000 0.501 359 K N 0.303 120.768 120.400 0.109 0.000 2.002 359 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 359 K C 2.141 178.789 176.600 0.080 0.000 1.048 359 K CA 1.866 58.193 56.287 0.066 0.000 0.930 359 K CB -0.149 32.383 32.500 0.052 0.000 0.714 359 K HN 0.286 nan 8.250 nan 0.000 0.438 360 H N 0.203 119.286 119.070 0.021 0.000 2.462 360 H HA 0.001 4.557 4.556 -0.000 0.000 0.292 360 H C 1.893 177.250 175.328 0.049 0.000 1.049 360 H CA 1.874 57.939 56.048 0.027 0.000 1.334 360 H CB 0.033 29.807 29.762 0.019 0.000 1.404 360 H HN 0.416 nan 8.280 nan 0.000 0.544 361 S N -0.379 115.363 115.700 0.070 0.000 2.428 361 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 361 S C 2.065 176.669 174.600 0.007 0.000 1.014 361 S CA 0.547 58.781 58.200 0.055 0.000 0.957 361 S CB -0.013 63.285 63.200 0.163 0.000 0.784 361 S HN 0.403 nan 8.310 nan 0.000 0.499 362 R N 0.857 121.369 120.500 0.020 0.000 2.073 362 R HA 0.213 4.553 4.340 -0.000 0.000 0.229 362 R C 2.275 178.540 176.300 -0.057 0.000 1.120 362 R CA 1.267 57.370 56.100 0.006 0.000 0.967 362 R CB -0.614 29.691 30.300 0.008 0.000 0.862 362 R HN 0.391 nan 8.270 nan 0.000 0.436 363 L N 0.411 121.563 121.223 -0.119 0.000 2.131 363 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 363 L C 2.046 178.801 176.870 -0.191 0.000 1.092 363 L CA 0.700 55.448 54.840 -0.154 0.000 0.759 363 L CB -0.264 41.683 42.059 -0.188 0.000 0.903 363 L HN 0.172 nan 8.230 nan 0.000 0.435 364 L N -0.778 120.283 121.223 -0.271 0.000 2.610 364 L HA -0.026 4.314 4.340 -0.000 0.000 0.232 364 L C 2.222 179.034 176.870 -0.097 0.000 1.149 364 L CA 1.176 55.895 54.840 -0.202 0.000 0.872 364 L CB -0.387 41.540 42.059 -0.219 0.000 0.992 364 L HN 0.064 nan 8.230 nan 0.000 0.447 365 R N -2.362 118.097 120.500 -0.069 0.000 2.194 365 R HA 0.176 4.516 4.340 -0.000 0.000 0.194 365 R C 0.843 177.133 176.300 -0.017 0.000 0.985 365 R CA -0.094 55.986 56.100 -0.033 0.000 1.104 365 R CB 0.220 30.514 30.300 -0.010 0.000 1.092 365 R HN 0.203 nan 8.270 nan 0.000 0.555 366 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 366 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 366 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 366 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 366 Q HN 0.000 nan 8.270 nan 0.000 0.481